/// Pathway name: Abe, Pathway id: https://envipath.org/package/da267d94-4545-4e2a-85ed-7ff03fa93655/pathway/6d35b1f4-47a4-4808-9cbc-1ee00c86a70f SMILES name combined_probability rules generation probability parent CCN1CCN(CC1)CC2=CN=C(C=C2)NC3=NC=C(C(=N3)C4=CC5=C(C(=C4)F)N=C(N5C(C)C)C)F Abe 1 0 1 CC=O TP_Abe_1 0.4 bt0063 1 0.4 CCN1CCN(CC1)CC2=CN=C(C=C2)NC3=NC=C(C(=N3)C4=CC5=C(C(=C4)F)N=C(N5C(C)C)C)F CC(=O)C TP_Abe_2 0.4 bt0063 1 0.4 CCN1CCN(CC1)CC2=CN=C(C=C2)NC3=NC=C(C(=N3)C4=CC5=C(C(=C4)F)N=C(N5C(C)C)C)F CCN1CCNCC1 TP_Abe_3 0.4 bt0063 1 0.4 CCN1CCN(CC1)CC2=CN=C(C=C2)NC3=NC=C(C(=N3)C4=CC5=C(C(=C4)F)N=C(N5C(C)C)C)F CC(C)N1C(=NC2=C1C=C(C=C2F)C3=NC(=NC=C3F)NC4=CC=C(C=N4)C=O)C TP_Abe_4 0.4 bt0063 1 0.4 CCN1CCN(CC1)CC2=CN=C(C=C2)NC3=NC=C(C(=N3)C4=CC5=C(C(=C4)F)N=C(N5C(C)C)C)F CC(C)N1C(=NC2=C1C=C(C=C2F)C3=NC(=NC=C3F)NC4=CC=C(C=N4)CN5CCNCC5)C TP_Abe_5 0.4 bt0063 1 0.4 CCN1CCN(CC1)CC2=CN=C(C=C2)NC3=NC=C(C(=N3)C4=CC5=C(C(=C4)F)N=C(N5C(C)C)C)F CCN1CCN(CC1)CC2=CC=C(N=C2)NC3=NC=C(C(=N3)C4=CC5=C(C(=C4)F)N=C(C)N5)F TP_Abe_6 0.4 bt0063 1 0.4 CCN1CCN(CC1)CC2=CN=C(C=C2)NC3=NC=C(C(=N3)C4=CC5=C(C(=C4)F)N=C(N5C(C)C)C)F CCN(CCNCC1=CC=C(N=C1)NC2=NC=C(C(=N2)C3=CC4=C(C(=C3)F)N=C(C)N4C(C)C)F)CC=O TP_Abe_7 0.4 bt0063 1 0.4 CCN1CCN(CC1)CC2=CN=C(C=C2)NC3=NC=C(C(=N3)C4=CC5=C(C(=C4)F)N=C(N5C(C)C)C)F CCNCCN(CC=O)CC1=CC=C(N=C1)NC2=NC=C(C(=N2)C3=CC4=C(C(=C3)F)N=C(C)N4C(C)C)F TP_Abe_8 0.4 bt0063 1 0.4 CCN1CCN(CC1)CC2=CN=C(C=C2)NC3=NC=C(C(=N3)C4=CC5=C(C(=C4)F)N=C(N5C(C)C)C)F C1CNCCN1 TP_Abe_9 0.32000000000000006 bt0063 2 0.8 CCN1CCNCC1 CCNCCNCC=O TP_Abe_10 0.32000000000000006 bt0063 2 0.8 CCN1CCNCC1 CCN(CCN)CC=O TP_Abe_11 0.32000000000000006 bt0063 2 0.8 CCN1CCNCC1 CCNCCNCC(=O)[O-] TP_Abe_12 0.2880000000000001 bt0003 3 0.9 CCNCCNCC=O C(CNCC=O)N TP_Abe_13 0.25600000000000006 bt0063 3 0.8 C1CNCCN1 N TP_Abe_14 0.22400000000000003 bt0063 3 0.7 CCN(CCN)CC=O CCNCCN TP_Abe_15 0.22400000000000003 bt0063 3 0.6 CCN(CCN)CC=O CCNCC=O TP_Abe_16 0.22400000000000003 bt0063 3 0.2 CCN(CCN)CC=O C(C=O)N TP_Abe_17 0.22400000000000003 bt0063 3 0.6 CCN(CCN)CC=O C(=O)C=O TP_Abe_18 0.22400000000000003 bt0063 3 0.2 CCN(CCN)CC=O CCN(CC=O)CC=O TP_Abe_19 0.22400000000000003 bt0063 3 0.2 CCN(CCN)CC=O CCN(CCN)CC(=O)[O-] TP_Abe_20 0.22400000000000003 bt0003 3 0.7 CCN(CCN)CC=O CC(=O)[O-] TP_Abe_21 0.2 bt0003 2 0.5 CC=O CCN TP_Abe_22 0.19200000000000003 bt0063 3 0.2 CCNCCNCC=O C(C=O)NCC=O TP_Abe_23 0.19200000000000003 bt0063 3 0.6 CCNCCNCC=O C(CNCC(=O)[O-])N TP_Abe_24 0.17920000000000003 bt0003 4 0.5 C(CNCC=O)N CC1=NC2=C(C=C(C=C2F)C3=NC(=NC=C3F)NC4=CC=C(C=N4)C=O)N1 TP_Abe_25 0.16000000000000003 bt0063 2 0.1 CCN1CCN(CC1)CC2=CC=C(N=C2)NC3=NC=C(C(=N3)C4=CC5=C(C(=C4)F)N=C(C)N5)F CC1=NC2=C(C=C(C=C2F)C3=NC(=NC=C3F)NC4=CC=C(C=N4)CN5CCNCC5)N1 TP_Abe_26 0.16000000000000003 bt0063 2 0.3 CCN1CCN(CC1)CC2=CC=C(N=C2)NC3=NC=C(C(=N3)C4=CC5=C(C(=C4)F)N=C(C)N5)F CC(C)N1C(=NC2=C1C=C(C=C2F)C3=NC(=NC=C3F)NC4=CC=C(C=N4)C(=O)[O-])C TP_Abe_27 0.16000000000000003 bt0003 2 0.4 CC(C)N1C(=NC2=C1C=C(C=C2F)C3=NC(=NC=C3F)NC4=CC=C(C=N4)C=O)C CCN(CCNCC1=CC=C(N=C1)NC2=NC=C(C(=N2)C3=CC4=C(C(=C3)F)N=C(C)N4)F)CC=O TP_Abe_28 0.16000000000000003 bt0063 2 0.4 CCN1CCN(CC1)CC2=CC=C(N=C2)NC3=NC=C(C(=N3)C4=CC5=C(C(=C4)F)N=C(C)N5)F CCNCCN(CC=O)CC1=CC=C(N=C1)NC2=NC=C(C(=N2)C3=CC4=C(C(=C3)F)N=C(C)N4)F TP_Abe_29 0.16000000000000003 bt0063 2 0.4 CCN1CCN(CC1)CC2=CC=C(N=C2)NC3=NC=C(C(=N3)C4=CC5=C(C(=C4)F)N=C(C)N5)F CCN(CCNCC1=CC=C(N=C1)NC2=NC=C(C(=N2)C3=CC4=C(C(=C3)F)N=C(C)N4C(C)C)F)CC(=O)[O-] TP_Abe_30 0.16000000000000003 bt0003 2 0.4 CCN(CCNCC1=CC=C(N=C1)NC2=NC=C(C(=N2)C3=CC4=C(C(=C3)F)N=C(C)N4C(C)C)F)CC=O CCNCCN(CC1=CC=C(N=C1)NC2=NC=C(C(=N2)C3=CC4=C(C(=C3)F)N=C(C)N4C(C)C)F)CC(=O)[O-] TP_Abe_31 0.16000000000000003 bt0003 2 0.4 CCNCCN(CC=O)CC1=CC=C(N=C1)NC2=NC=C(C(=N2)C3=CC4=C(C(=C3)F)N=C(C)N4C(C)C)F C(CN)N TP_Abe_32 0.15680000000000002 bt0063 4 0.6 CCNCCN C(C(=O)[O-])N TP_Abe_33 0.14400000000000004 bt0063 4 0.5 CCNCCNCC(=O)[O-] C(=O)C(=O)[O-] TP_Abe_34 0.14400000000000004 bt0063 4 0.5 CCNCCNCC(=O)[O-] C(C=O)NCC(=O)[O-] TP_Abe_35 0.14400000000000004 bt0063 4 0.5 CCNCCNCC(=O)[O-] CCNCC(=O)[O-] TP_Abe_36 0.13440000000000002 bt0003,bt0063 4 0.6 CCNCC=O,CCN(CCN)CC(=O)[O-] CCN(CC=O)CC(=O)[O-] TP_Abe_37 0.13440000000000002 bt0003,bt0063 4 0.6 CCN(CC=O)CC=O,CCN(CCN)CC(=O)[O-] CC(C)N1C(=NC2=C1C=C(C=C2F)C3=NC(=NC=C3F)NC4=CC=C(CNCCNCC=O)C=N4)C TP_Abe_38 0.12 bt0063 2 0.3 CC(C)N1C(=NC2=C1C=C(C=C2F)C3=NC(=NC=C3F)NC4=CC=C(C=N4)CN5CCNCC5)C CC(C)N1C(=NC2=C1C=C(C=C2F)C3=NC(=NC=C3F)NC4=CC=C(C=N4)CN(CCN)CC=O)C TP_Abe_39 0.12 bt0063 2 0.3 CC(C)N1C(=NC2=C1C=C(C=C2F)C3=NC(=NC=C3F)NC4=CC=C(C=N4)CN5CCNCC5)C CC(C)N1C(=NC2=C1C=C(C=C2F)C3=NC(=NC=C3F)NC4=CC=C(CN)C=N4)C TP_Abe_40 0.08000000000000002 bt0063 2 0.2 CCN(CCNCC1=CC=C(N=C1)NC2=NC=C(C(=N2)C3=CC4=C(C(=C3)F)N=C(C)N4C(C)C)F)CC=O CC(C)N1C(=NC2=C1C=C(C=C2F)C3=NC(=NC=C3F)NC4=CC=C(CNCC=O)C=N4)C TP_Abe_41 0.08000000000000002 bt0063,bt0063 2 0.2 CCN(CCNCC1=CC=C(N=C1)NC2=NC=C(C(=N2)C3=CC4=C(C(=C3)F)N=C(C)N4C(C)C)F)CC=O,CCNCCN(CC=O)CC1=CC=C(N=C1)NC2=NC=C(C(=N2)C3=CC4=C(C(=C3)F)N=C(C)N4C(C)C)F CCNCCNCC1=CC=C(N=C1)NC2=NC=C(C(=N2)C3=CC4=C(C(=C3)F)N=C(C)N4C(C)C)F TP_Abe_42 0.08000000000000002 bt0063,bt0063 2 0.2 CCN(CCNCC1=CC=C(N=C1)NC2=NC=C(C(=N2)C3=CC4=C(C(=C3)F)N=C(C)N4C(C)C)F)CC=O,CCNCCN(CC=O)CC1=CC=C(N=C1)NC2=NC=C(C(=N2)C3=CC4=C(C(=C3)F)N=C(C)N4C(C)C)F CC(C)N1C(=NC2=C1C=C(C=C2F)C3=NC(=NC=C3F)NC4=CC=C(C=N4)CN(CC=O)CC=O)C TP_Abe_43 0.08000000000000002 bt0063 2 0.2 CCNCCN(CC=O)CC1=CC=C(N=C1)NC2=NC=C(C(=N2)C3=CC4=C(C(=C3)F)N=C(C)N4C(C)C)F CC1=NC2=C(C=C(C=C2F)C3=NC(=NC=C3F)NC4=CC=C(C=N4)C(=O)[O-])N1 TP_Abe_44 0.06400000000000002 bt0003 3 0.4 CC1=NC2=C(C=C(C=C2F)C3=NC(=NC=C3F)NC4=CC=C(C=N4)C=O)N1 CC1=NC2=C(C=C(C=C2F)C3=NC(=NC=C3F)NC4=CC=C(CNCCNCC=O)C=N4)N1 TP_Abe_45 0.06400000000000002 bt0063 3 0.4 CC1=NC2=C(C=C(C=C2F)C3=NC(=NC=C3F)NC4=CC=C(C=N4)CN5CCNCC5)N1 CC1=NC2=C(C=C(C=C2F)C3=NC(=NC=C3F)NC4=CC=C(C=N4)CN(CCN)CC=O)N1 TP_Abe_46 0.06400000000000002 bt0063 3 0.4 CC1=NC2=C(C=C(C=C2F)C3=NC(=NC=C3F)NC4=CC=C(C=N4)CN5CCNCC5)N1 CCN(CCNCC1=CC=C(N=C1)NC2=NC=C(C(=N2)C3=CC4=C(C(=C3)F)N=C(C)N4)F)CC(=O)[O-] TP_Abe_47 0.06400000000000002 bt0003 3 0.4 CCN(CCNCC1=CC=C(N=C1)NC2=NC=C(C(=N2)C3=CC4=C(C(=C3)F)N=C(C)N4)F)CC=O CCNCCN(CC1=CC=C(N=C1)NC2=NC=C(C(=N2)C3=CC4=C(C(=C3)F)N=C(C)N4)F)CC(=O)[O-] TP_Abe_48 0.06400000000000002 bt0003 3 0.4 CCNCCN(CC=O)CC1=CC=C(N=C1)NC2=NC=C(C(=N2)C3=CC4=C(C(=C3)F)N=C(C)N4)F C(C(=O)[O-])NCC(=O)[O-] TP_Abe_49 0.05760000000000002 bt0003 5 0.4 C(C=O)NCC(=O)[O-] CCN(CC(=O)[O-])CC(=O)[O-] TP_Abe_50 0.05376000000000001 bt0003 5 0.4 CCN(CC=O)CC(=O)[O-] /// Pathway name: Aca, Pathway id: https://envipath.org/package/da267d94-4545-4e2a-85ed-7ff03fa93655/pathway/4716bc74-416f-44a0-85e5-f8a4b8cd3bd2 SMILES name combined_probability rules generation probability parent CC#CC(=O)N1CCCC1C2=NC(=C3N2C=CN=C3N)C4=CC=C(C=C4)C(=O)NC5=CC=CC=N5 Aca 1 0 1 CC#CC(=O)[O-] TP_Aca_1 0.4 bt0430 1 0.4 CC#CC(=O)N1CCCC1C2=NC(=C3N2C=CN=C3N)C4=CC=C(C=C4)C(=O)NC5=CC=CC=N5 C1=CC(=NC=C1)NC(=O)C2=CC=C(C=C2)C3=C4C(=NC=CN4C(=N3)C5CCCN5)N TP_Aca_2 0.4 bt0430 1 0.4 CC#CC(=O)N1CCCC1C2=NC(=C3N2C=CN=C3N)C4=CC=C(C=C4)C(=O)NC5=CC=CC=N5 CC=CC(=O)N1CCCC1C2=NC(=C3C(=NC=CN32)N)C4=CC=C(C=C4)C(=O)NC5=NC=CC=C5 TP_Aca_3 0.3 bt0070 1 0.3 CC#CC(=O)N1CCCC1C2=NC(=C3N2C=CN=C3N)C4=CC=C(C=C4)C(=O)NC5=CC=CC=N5 CC=CC(=O)[O-] TP_Aca_4 0.12 bt0070 2 0.3 CC#CC(=O)[O-] C1=CC(=NC=C1)N TP_Aca_5 0.12 bt0067 2 0.1 C1=CC(=NC=C1)NC(=O)C2=CC=C(C=C2)C3=C4C(=NC=CN4C(=N3)C5CCCN5)N C1CC(C2=NC(=C3C(=NC=CN32)N)C4=CC=C(C=C4)C(=O)[O-])NC1 TP_Aca_6 0.12 bt0067 2 0.3 C1=CC(=NC=C1)NC(=O)C2=CC=C(C=C2)C3=C4C(=NC=CN4C(=N3)C5CCCN5)N CC#CC(=O)N1CCCC1C2=NC(=C3C(=NC=CN32)N)C4=CC=C(C=C4)C(=O)[O-] TP_Aca_7 0.1 bt0067 1 0.1 CC#CC(=O)N1CCCC1C2=NC(=C3N2C=CN=C3N)C4=CC=C(C=C4)C(=O)NC5=CC=CC=N5 CC=CC(=O)N1CCCC1C2=NC(=C3C(=NC=CN32)N)C4=CC=C(C=C4)C(=O)[O-] TP_Aca_8 0.03 bt0067,bt0070 2 0.1 CC=CC(=O)N1CCCC1C2=NC(=C3C(=NC=CN32)N)C4=CC=C(C=C4)C(=O)NC5=NC=CC=C5,CC#CC(=O)N1CCCC1C2=NC(=C3C(=NC=CN32)N)C4=CC=C(C=C4)C(=O)[O-] C(CC(=O)C1=NC(=C2C(=NC=CN21)N)C3=CC=C(C=C3)C(=O)[O-])CN TP_Aca_9 0.012 bt0063 3 0.1 C1CC(C2=NC(=C3C(=NC=CN32)N)C4=CC=C(C=C4)C(=O)[O-])NC1 C(CC(C1=NC(=C2C(=NC=CN21)N)C3=CC=C(C=C3)C(=O)[O-])N)C=O TP_Aca_10 0.012 bt0063 3 0.1 C1CC(C2=NC(=C3C(=NC=CN32)N)C4=CC=C(C=C4)C(=O)[O-])NC1 C1=CC(=CC=C1C2=C3C(=NC=CN3C(=N2)C(CCC(=O)[O-])N)N)C(=O)[O-] TP_Aca_11 0.0036 bt0003 4 0.3 C(CC(C1=NC(=C2C(=NC=CN21)N)C3=CC=C(C=C3)C(=O)[O-])N)C=O C1=CC=C(C=C1)C2=C3C(=NC=CN3C(=N2)C(CCC=O)N)N TP_Aca_12 0.0024000000000000002 bt0051 4 0.2 C(CC(C1=NC(=C2C(=NC=CN21)N)C3=CC=C(C=C3)C(=O)[O-])N)C=O N TP_Aca_13 0.0012000000000000001 bt0063 4 0.1 C(CC(C1=NC(=C2C(=NC=CN21)N)C3=CC=C(C=C3)C(=O)[O-])N)C=O C1=CC=C(C=C1)C2=C3C(=NC=CN3C(=N2)C(=O)CCCN)N TP_Aca_14 0.0012000000000000001 bt0051 4 0.1 C(CC(=O)C1=NC(=C2C(=NC=CN21)N)C3=CC=C(C=C3)C(=O)[O-])CN C(CC(=O)C1=NC(=C2C(=NC=CN21)N)C3=CC=C(C=C3)C(=O)[O-])C=O TP_Aca_15 0.0012000000000000001 bt0063 4 0.1 C(CC(C1=NC(=C2C(=NC=CN21)N)C3=CC=C(C=C3)C(=O)[O-])N)C=O C1=CC=C(C=C1)C2=C3C(=NC=CN3C(=N2)C(CCC(=O)[O-])N)N TP_Aca_16 0.00072 bt0003 5 0.1 C1=CC=C(C=C1)C2=C3C(=NC=CN3C(=N2)C(CCC=O)N)N C1=CC=C(C=C1)C2=C3C(=NC=CN3C(=N2)C(=O)CCC=O)N TP_Aca_17 0.00048000000000000007 bt0063 5 0.2 C1=CC=C(C=C1)C2=C3C(=NC=CN3C(=N2)C(CCC=O)N)N C1=CC(=CC=C1C2=C3C(=NC=CN3C(=N2)C(=O)CCC(=O)[O-])N)C(=O)[O-] TP_Aca_18 0.00036 bt0063,bt0003 5 0.1 C1=CC(=CC=C1C2=C3C(=NC=CN3C(=N2)C(CCC(=O)[O-])N)N)C(=O)[O-],C(CC(=O)C1=NC(=C2C(=NC=CN21)N)C3=CC=C(C=C3)C(=O)[O-])C=O C1=CC=C(C=C1)C2=C3C(=NC=CN3C(=N2)C(=O)CCC(=O)[O-])N TP_Aca_19 0.000144 bt0063,bt0003 6 0.2 C1=CC=C(C=C1)C2=C3C(=NC=CN3C(=N2)C(CCC(=O)[O-])N)N,C1=CC=C(C=C1)C2=C3C(=NC=CN3C(=N2)C(=O)CCC=O)N /// Pathway name: Ali, Pathway id: https://envipath.org/package/da267d94-4545-4e2a-85ed-7ff03fa93655/pathway/a4f710b8-49bf-452e-8d3e-4b486bb70db0 SMILES name combined_probability rules generation probability parent CC(C)C(CC1=CC(=C(C=C1)OC)OCCCOC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N Ali 1 0 1 CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)[O-])O)N TP_Ali_1 1.0 bt0027 1 1.0 CC(C)C(CC1=CC(=C(C=C1)OC)OCCCOC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N CC(C)(CN)C(=O)N TP_Ali_2 0.6 bt0067 1 0.6 CC(C)C(CC1=CC(=C(C=C1)OC)OCCCOC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(CC(C(C)C)C(=O)[O-])O)N TP_Ali_3 0.6 bt0067,bt0067 1 0.6 CC(C)C(CC1=CC(=C(C=C1)OC)OCCCOC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N,CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)[O-])O)N CC(C)(CN)C(=O)[O-] TP_Ali_4 0.6 bt0067 2 0.6 CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)[O-])O)N CO TP_Ali_5 0.3 bt0023,bt0023 1 0.3 CC(C)C(CC1=CC(=C(C=C1)OC)OCCCOC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N,CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)[O-])O)N C=O TP_Ali_6 0.3 bt0023,bt0023 1 0.3 CC(C)C(CC1=CC(=C(C=C1)OC)OCCCOC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N,CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)[O-])O)N COCCC=O TP_Ali_7 0.3 bt0023,bt0023 1 0.3 CC(C)C(CC1=CC(=C(C=C1)OC)OCCCOC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N,CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)[O-])O)N CC(C)C(CC1=CC=C(C(=C1)O)OC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N TP_Ali_8 0.3 bt0023 1 0.3 CC(C)C(CC1=CC(=C(C=C1)OC)OCCCOC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N CC(C)C(CC1=CC=C(C(=C1)OCCCO)OC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N TP_Ali_9 0.3 bt0023 1 0.3 CC(C)C(CC1=CC(=C(C=C1)OC)OCCCOC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N CC(C)C(CC1=CC=C(C(=C1)OCCCOC)O)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N TP_Ali_10 0.3 bt0023 1 0.3 CC(C)C(CC1=CC(=C(C=C1)OC)OCCCOC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N CC(C)C(CC1=CC=C(C(=C1)OCCC=O)OC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N TP_Ali_11 0.3 bt0023 1 0.3 CC(C)C(CC1=CC(=C(C=C1)OC)OCCCOC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N COCCC(=O)[O-] TP_Ali_12 0.3 bt0003 2 1.0 COCCC=O CC(C)C(CC1=CC=C(C(=C1)O)OC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)[O-])O)N TP_Ali_13 0.3 bt0023,bt0027 2 0.3 CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)[O-])O)N,CC(C)C(CC1=CC=C(C(=C1)O)OC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N CC(C)C(CC1=CC=C(C(=C1)OCCCO)OC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)[O-])O)N TP_Ali_14 0.3 bt0023,bt0027 2 0.3 CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)[O-])O)N,CC(C)C(CC1=CC=C(C(=C1)OCCCO)OC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N CC(C)C(CC1=CC=C(C(=C1)OCCCOC)O)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)[O-])O)N TP_Ali_15 0.3 bt0023,bt0027 2 0.3 CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)[O-])O)N,CC(C)C(CC1=CC=C(C(=C1)OCCCOC)O)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N CC(C)C(CC1=CC=C(C(=C1)OCCC=O)OC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)[O-])O)N TP_Ali_16 0.3 bt0023,bt0027 2 0.3 CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)[O-])O)N,CC(C)C(CC1=CC=C(C(=C1)OCCC=O)OC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N N TP_Ali_17 0.3 bt0063 3 0.5 CC(C)(CN)C(=O)[O-] CC(C)(C=O)C(=O)[O-] TP_Ali_18 0.3 bt0063 3 0.5 CC(C)(CN)C(=O)[O-] CC(C)C=O TP_Ali_19 0.3 bt0051 4 1.0 CC(C)(C=O)C(=O)[O-] CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(CC(C(C)C)C(=O)NCC(C)(CO)C(=O)[O-])O)N TP_Ali_20 0.2 bt0332 2 0.2 CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)[O-])O)N CC(C)C(CC1=CC=C(C(=C1)O)OC)CC(C(CC(C(C)C)C(=O)[O-])O)N TP_Ali_21 0.18 bt0067,bt0067 2 0.2 CC(C)C(CC1=CC=C(C(=C1)O)OC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N,CC(C)C(CC1=CC=C(C(=C1)O)OC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)[O-])O)N CC(C)C(CC1=CC=C(C(=C1)OCCCO)OC)CC(C(CC(C(C)C)C(=O)[O-])O)N TP_Ali_22 0.18 bt0067,bt0067 2 0.2 CC(C)C(CC1=CC=C(C(=C1)OCCCO)OC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N,CC(C)C(CC1=CC=C(C(=C1)OCCCO)OC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)[O-])O)N CC(C)C(CC1=CC=C(C(=C1)OCCCOC)O)CC(C(CC(C(C)C)C(=O)[O-])O)N TP_Ali_23 0.18 bt0067,bt0067 2 0.2 CC(C)C(CC1=CC=C(C(=C1)OCCCOC)O)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N,CC(C)C(CC1=CC=C(C(=C1)OCCCOC)O)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)[O-])O)N CC(C)C(CC1=CC=C(C(=C1)OCCC=O)OC)CC(C(CC(C(C)C)C(=O)[O-])O)N TP_Ali_24 0.18 bt0067,bt0067 2 0.2 CC(C)C(CC1=CC=C(C(=C1)OCCC=O)OC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N,CC(C)C(CC1=CC=C(C(=C1)OCCC=O)OC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)[O-])O)N CC(C)C(=O)[O-] TP_Ali_25 0.18 bt0003 5 0.6 CC(C)C=O CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(CC(C(C)C)C(=O)NCC(C)(C=O)C(=O)[O-])O)N TP_Ali_26 0.16000000000000003 bt0001 3 0.8 CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(CC(C(C)C)C(=O)NCC(C)(CO)C(=O)[O-])O)N CC(C)C(CC1=CC=C(C(=C1)O)OC)CC(=O)C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)O TP_Ali_27 0.15 bt0063 2 0.5 CC(C)C(CC1=CC=C(C(=C1)O)OC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N C(CO)C(=O)[O-] TP_Ali_28 0.15 bt0023 3 0.5 COCCC(=O)[O-] C(C=O)C(=O)[O-] TP_Ali_29 0.15 bt0023 3 0.5 COCCC(=O)[O-] CC(C)C(CC1=CC=C(C(=C1)O)OC)CC(=O)C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)[O-])O TP_Ali_30 0.15 bt0063,bt0027 3 0.5 CC(C)C(CC1=CC=C(C(=C1)O)OC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)[O-])O)N,CC(C)C(CC1=CC=C(C(=C1)O)OC)CC(=O)C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)O CC(C)C(CC1=CC=C(C(=C1)OCCC(=O)[O-])OC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)[O-])O)N TP_Ali_31 0.15 bt0003 3 0.5 CC(C)C(CC1=CC=C(C(=C1)OCCC=O)OC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)[O-])O)N CC(C)C(CC1=CC=C(C(=C1)O)OC)CC(=O)C(CC(C(C)C)C(=O)[O-])O TP_Ali_32 0.135 bt0067,bt0067 3 0.5 CC(C)C(CC1=CC=C(C(=C1)O)OC)CC(=O)C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)O,CC(C)C(CC1=CC=C(C(=C1)O)OC)CC(=O)C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)[O-])O C(C=O)CO TP_Ali_33 0.12 bt0023 2 0.4 COCCC=O C(C=O)C=O TP_Ali_34 0.12 bt0023 2 0.4 COCCC=O CC(C)C(CC1=CC=C(C(=C1)OCCCOC)O)CC(=O)C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)O TP_Ali_35 0.12 bt0063 2 0.4 CC(C)C(CC1=CC=C(C(=C1)OCCCOC)O)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N CC(CN)(CO)C(=O)[O-] TP_Ali_36 0.12 bt0067 3 0.1 CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(CC(C(C)C)C(=O)NCC(C)(CO)C(=O)[O-])O)N CC(C)C(CC1=CC=C(C(=C1)OCCCOC)O)CC(=O)C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)[O-])O TP_Ali_37 0.12 bt0063,bt0027 3 0.4 CC(C)C(CC1=CC=C(C(=C1)OCCCOC)O)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)[O-])O)N,CC(C)C(CC1=CC=C(C(=C1)OCCCOC)O)CC(=O)C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)O CC(C)C(CC1=CC=C(C(=C1)OCCCOC)O)CC(=O)C(CC(C(C)C)C(=O)[O-])O TP_Ali_38 0.108 bt0067,bt0067 3 0.4 CC(C)C(CC1=CC=C(C(=C1)OCCCOC)O)CC(=O)C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)O,CC(C)C(CC1=CC=C(C(=C1)OCCCOC)O)CC(=O)C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)[O-])O CC(C)C(CC1=CC=C(C(=C1)OCCC(=O)[O-])OC)CC(C(CC(C(C)C)C(=O)[O-])O)N TP_Ali_39 0.108 bt0003 3 0.6 CC(C)C(CC1=CC=C(C(=C1)OCCC=O)OC)CC(C(CC(C(C)C)C(=O)[O-])O)N CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(=O)CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)N TP_Ali_40 0.1 bt0002 1 0.1 CC(C)C(CC1=CC(=C(C=C1)OC)OCCCOC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(=O)CC(C(C)C)C(=O)NCC(C)(C)C(=O)[O-])N TP_Ali_41 0.1 bt0027 2 1.0 CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(=O)CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)N CC(CN)(C=O)C(=O)[O-] TP_Ali_42 0.09600000000000002 bt0067 4 0.6 CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(CC(C(C)C)C(=O)NCC(C)(C=O)C(=O)[O-])O)N CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(CC(C(C)C)C(=O)NCC(C)C=O)O)N TP_Ali_43 0.09600000000000002 bt0051 4 0.6 CC(C)C(CC1=CC=C(C(=C1)OCCCOC)OC)CC(C(CC(C(C)C)C(=O)NCC(C)(C=O)C(=O)[O-])O)N CC(C)C(CC1=CC=C(C(=C1)O)O)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N TP_Ali_44 0.09 bt0023,bt0023 2 0.3 CC(C)C(CC1=CC=C(C(=C1)O)OC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N,CC(C)C(CC1=CC=C(C(=C1)OCCCOC)O)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N CC(C)C(CC1=CC=C(C(=C1O)O)OC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N TP_Ali_45 0.09 bt0014 2 0.3 CC(C)C(CC1=CC=C(C(=C1)O)OC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N CC(C)C(CC1=CC=C(C(=C1)OCCCO)O)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N TP_Ali_46 0.09 bt0023 2 0.2 CC(C)C(CC1=CC=C(C(=C1)OCCCOC)O)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N CC(C)C(CC1=CC=C(C(=C1)O)O)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)[O-])O)N TP_Ali_47 0.09 bt0023,bt0023,bt0027 3 0.3 CC(C)C(CC1=CC=C(C(=C1)O)OC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)[O-])O)N,CC(C)C(CC1=CC=C(C(=C1)OCCCOC)O)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)[O-])O)N,CC(C)C(CC1=CC=C(C(=C1)O)O)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N CC(C)C(CC1=CC=C(C(=C1O)O)OC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)[O-])O)N TP_Ali_48 0.09 bt0014,bt0027 3 0.3 CC(C)C(CC1=CC=C(C(=C1)O)OC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)[O-])O)N,CC(C)C(CC1=CC=C(C(=C1O)O)OC)CC(C(CC(C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N CC(C=O)(CO)C(=O)[O-] TP_Ali_49 0.09 bt0332 4 0.3 CC(C)(C=O)C(=O)[O-] CC(C)(C(=O)[O-])C(=O)[O-] TP_Ali_50 0.09 bt0003 4 0.3 CC(C)(C=O)C(=O)[O-] /// Pathway name: Aml, Pathway id: https://envipath.org/package/da267d94-4545-4e2a-85ed-7ff03fa93655/pathway/6ca5f904-52a4-40d9-a928-e4877b4e87ab SMILES name combined_probability rules generation probability parent CCOC(=O)C1=C(NC(=C(C1C2=CC=CC=C2Cl)C(=O)OC)C)COCCN Aml 1 0 1 CO TP_Aml_1 0.7 bt0024 1 0.7 CCOC(=O)C1=C(NC(=C(C1C2=CC=CC=C2Cl)C(=O)OC)C)COCCN CCO TP_Aml_2 0.7 bt0024 1 0.7 CCOC(=O)C1=C(NC(=C(C1C2=CC=CC=C2Cl)C(=O)OC)C)COCCN CCOC(=O)C1=C(COCCN)NC(=C(C1C2=C(C=CC=C2)Cl)C(=O)[O-])C TP_Aml_3 0.7 bt0024 1 0.7 CCOC(=O)C1=C(NC(=C(C1C2=CC=CC=C2Cl)C(=O)OC)C)COCCN CC1=C(C(C2=C(C=CC=C2)Cl)C(=C(COCCN)N1)C(=O)[O-])C(=O)OC TP_Aml_4 0.7 bt0024 1 0.7 CCOC(=O)C1=C(NC(=C(C1C2=CC=CC=C2Cl)C(=O)OC)C)COCCN C=O TP_Aml_5 0.63 bt0001 2 0.9 CO CC=O TP_Aml_6 0.63 bt0001 2 0.9 CCO CC1=C(C(C2=C(C=CC=C2)Cl)C(=C(COCCN)N1)C(=O)[O-])C(=O)[O-] TP_Aml_7 0.48999999999999994 bt0024,bt0024 2 0.7 CCOC(=O)C1=C(COCCN)NC(=C(C1C2=C(C=CC=C2)Cl)C(=O)[O-])C,CC1=C(C(C2=C(C=CC=C2)Cl)C(=C(COCCN)N1)C(=O)[O-])C(=O)OC CC(=O)[O-] TP_Aml_8 0.315 bt0003 3 0.5 CC=O C(CO)N TP_Aml_9 0.24499999999999997 bt0023 3 0.5 CC1=C(C(C2=C(C=CC=C2)Cl)C(=C(COCCN)N1)C(=O)[O-])C(=O)[O-] C(C=O)N TP_Aml_10 0.24499999999999997 bt0023 3 0.5 CC1=C(C(C2=C(C=CC=C2)Cl)C(=C(COCCN)N1)C(=O)[O-])C(=O)[O-] CC1=C(C(C2=C(C=CC=C2)Cl)C(=C(CO)N1)C(=O)[O-])C(=O)[O-] TP_Aml_11 0.24499999999999997 bt0023 3 0.5 CC1=C(C(C2=C(C=CC=C2)Cl)C(=C(COCCN)N1)C(=O)[O-])C(=O)[O-] CC1=C(C(C2=C(C=CC=C2)Cl)C(=C(C=O)N1)C(=O)[O-])C(=O)[O-] TP_Aml_12 0.24499999999999997 bt0023 3 0.5 CC1=C(C(C2=C(C=CC=C2)Cl)C(=C(COCCN)N1)C(=O)[O-])C(=O)[O-] CC1=C(C(C2=C(C=CC=C2)Cl)C(=C(C(=O)[O-])N1)C(=O)[O-])C(=O)[O-] TP_Aml_13 0.17149999999999996 bt0003 4 0.7 CC1=C(C(C2=C(C=CC=C2)Cl)C(=C(C=O)N1)C(=O)[O-])C(=O)[O-] C(C(=O)[O-])N TP_Aml_14 0.12249999999999998 bt0003 4 0.5 C(C=O)N N TP_Aml_15 0.1 bt0063 1 0.1 CCOC(=O)C1=C(NC(=C(C1C2=CC=CC=C2Cl)C(=O)OC)C)COCCN CCOC(=O)C1=C(COCC=O)NC(=C(C1C2=C(C=CC=C2)Cl)C(=O)OC)C TP_Aml_16 0.1 bt0063 1 0.1 CCOC(=O)C1=C(NC(=C(C1C2=CC=CC=C2Cl)C(=O)OC)C)COCCN C(=O)C=O TP_Aml_17 0.07349999999999998 bt0063 4 0.3 C(C=O)N CCOC(=O)C1=C(COCC=O)NC(=C(C1C2=C(C=CC=C2)Cl)C(=O)[O-])C TP_Aml_18 0.06999999999999999 bt0063 2 0.1 CCOC(=O)C1=C(COCCN)NC(=C(C1C2=C(C=CC=C2)Cl)C(=O)[O-])C CC1=C(C(C2=C(C=CC=C2)Cl)C(=C(COCC=O)N1)C(=O)[O-])C(=O)OC TP_Aml_19 0.06999999999999999 bt0063 2 0.1 CC1=C(C(C2=C(C=CC=C2)Cl)C(=C(COCCN)N1)C(=O)[O-])C(=O)OC CCOC(=O)C1=C(COCC(=O)[O-])NC(=C(C1C2=C(C=CC=C2)Cl)C(=O)OC)C TP_Aml_20 0.06999999999999999 bt0003 2 0.7 CCOC(=O)C1=C(COCC=O)NC(=C(C1C2=C(C=CC=C2)Cl)C(=O)OC)C CC1=C(C(C2=C(C=CC=C2)Cl)C(=C(COCC=O)N1)C(=O)[O-])C(=O)[O-] TP_Aml_21 0.048999999999999995 bt0063 3 0.1 CC1=C(C(C2=C(C=CC=C2)Cl)C(=C(COCCN)N1)C(=O)[O-])C(=O)[O-] CCOC(=O)C1=C(COCC(=O)[O-])NC(=C(C1C2=C(C=CC=C2)Cl)C(=O)[O-])C TP_Aml_22 0.048999999999999995 bt0003 3 0.7 CCOC(=O)C1=C(COCC=O)NC(=C(C1C2=C(C=CC=C2)Cl)C(=O)[O-])C CC1=C(C(C2=C(C=CC=C2)Cl)C(=C(COCC(=O)[O-])N1)C(=O)[O-])C(=O)OC TP_Aml_23 0.048999999999999995 bt0003 3 0.7 CC1=C(C(C2=C(C=CC=C2)Cl)C(=C(COCC=O)N1)C(=O)[O-])C(=O)OC C(=O)C(=O)[O-] TP_Aml_24 0.03674999999999999 bt0063 5 0.3 C(C(=O)[O-])N CC1=C(C(C2=C(C=CC=C2)Cl)C(=C(COCC(=O)[O-])N1)C(=O)[O-])C(=O)[O-] TP_Aml_25 0.0343 bt0003 4 0.7 CC1=C(C(C2=C(C=CC=C2)Cl)C(=C(COCC=O)N1)C(=O)[O-])C(=O)[O-] C(=O)CO TP_Aml_26 0.024499999999999997 bt0063,bt0023 4 0.1 C(CO)N,CC1=C(C(C2=C(C=CC=C2)Cl)C(=C(COCC=O)N1)C(=O)[O-])C(=O)[O-] C(C(=O)[O-])O TP_Aml_27 0.01715 bt0023 5 0.5 CC1=C(C(C2=C(C=CC=C2)Cl)C(=C(COCC(=O)[O-])N1)C(=O)[O-])C(=O)[O-] C(=O)(C(=O)[O-])[O-] TP_Aml_28 0.0036749999999999994 bt0003 6 0.1 C(=O)C(=O)[O-] /// Pathway name: Ata, Pathway id: https://envipath.org/package/da267d94-4545-4e2a-85ed-7ff03fa93655/pathway/789da36d-35cc-4215-bc33-564de7e0e703 SMILES name combined_probability rules generation probability parent CC(C)(C)C(C(=O)NC(CC1=CC=CC=C1)C(CN(CC2=CC=C(C=C2)C3=CC=CC=N3)NC(=O)C(C(C)(C)C)NC(=O)OC)O)NC(=O)OC Ata 1 0 1 COC(=O)[O-] TP_Ata_1 0.4 bt0318 1 0.4 CC(C)(C)C(C(=O)NC(CC1=CC=CC=C1)C(CN(CC2=CC=C(C=C2)C3=CC=CC=N3)NC(=O)C(C(C)(C)C)NC(=O)OC)O)NC(=O)OC CC(C)(C)C(C(=O)NN(CC1=CC=C(C=C1)C2=NC=CC=C2)CC(C(CC3=CC=CC=C3)NC(=O)C(C(C)(C)C)NC(=O)OC)O)N TP_Ata_2 0.4 bt0318 1 0.4 CC(C)(C)C(C(=O)NC(CC1=CC=CC=C1)C(CN(CC2=CC=C(C=C2)C3=CC=CC=N3)NC(=O)C(C(C)(C)C)NC(=O)OC)O)NC(=O)OC CC(C)(C)C(C(=O)NC(CC1=CC=CC=C1)C(CN(CC2=CC=C(C=C2)C3=NC=CC=C3)NC(=O)C(C(C)(C)C)NC(=O)OC)O)N TP_Ata_3 0.4 bt0318 1 0.4 CC(C)(C)C(C(=O)NC(CC1=CC=CC=C1)C(CN(CC2=CC=C(C=C2)C3=CC=CC=N3)NC(=O)C(C(C)(C)C)NC(=O)OC)O)NC(=O)OC CC(C)(C)C(C(=O)NC(CC1=CC=CC=C1)C(=O)CN(CC2=CC=C(C=C2)C3=NC=CC=C3)NC(=O)C(C(C)(C)C)NC(=O)OC)NC(=O)OC TP_Ata_4 0.2 bt0002 1 0.2 CC(C)(C)C(C(=O)NC(CC1=CC=CC=C1)C(CN(CC2=CC=C(C=C2)C3=CC=CC=N3)NC(=O)C(C(C)(C)C)NC(=O)OC)O)NC(=O)OC CC(C)(C)C(C(=O)NC(CC1=CC=CC=C1)C(CN(CC2=CC=C(C=C2)C3=NC=CC=C3)NC(=O)C(C(C)(C)C)N)O)N TP_Ata_5 0.16000000000000003 bt0318,bt0318 2 0.4 CC(C)(C)C(C(=O)NN(CC1=CC=C(C=C1)C2=NC=CC=C2)CC(C(CC3=CC=CC=C3)NC(=O)C(C(C)(C)C)NC(=O)OC)O)N,CC(C)(C)C(C(=O)NC(CC1=CC=CC=C1)C(CN(CC2=CC=C(C=C2)C3=NC=CC=C3)NC(=O)C(C(C)(C)C)NC(=O)OC)O)N CC(C)(C)C(C(=O)NN(CC1=CC=C(C=C1)C2=NC=CC=C2)CC(=O)C(CC3=CC=CC=C3)NC(=O)C(C(C)(C)C)NC(=O)OC)N TP_Ata_6 0.08000000000000002 bt0002,bt0318 2 0.2 CC(C)(C)C(C(=O)NN(CC1=CC=C(C=C1)C2=NC=CC=C2)CC(C(CC3=CC=CC=C3)NC(=O)C(C(C)(C)C)NC(=O)OC)O)N,CC(C)(C)C(C(=O)NC(CC1=CC=CC=C1)C(=O)CN(CC2=CC=C(C=C2)C3=NC=CC=C3)NC(=O)C(C(C)(C)C)NC(=O)OC)NC(=O)OC CC(C)(C)C(C(=O)NC(CC1=CC=CC=C1)C(=O)CN(CC2=CC=C(C=C2)C3=NC=CC=C3)NC(=O)C(C(C)(C)C)NC(=O)OC)N TP_Ata_7 0.08000000000000002 bt0002,bt0318 2 0.2 CC(C)(C)C(C(=O)NC(CC1=CC=CC=C1)C(CN(CC2=CC=C(C=C2)C3=NC=CC=C3)NC(=O)C(C(C)(C)C)NC(=O)OC)O)N,CC(C)(C)C(C(=O)NC(CC1=CC=CC=C1)C(=O)CN(CC2=CC=C(C=C2)C3=NC=CC=C3)NC(=O)C(C(C)(C)C)NC(=O)OC)NC(=O)OC CC(C)(C)C(C(=O)NC(CC1=CC=CC=C1)C(=O)CN(CC2=CC=C(C=C2)C3=NC=CC=C3)NC(=O)C(C(C)(C)C)N)N TP_Ata_8 0.03200000000000001 bt0002,bt0318,bt0318 3 0.2 CC(C)(C)C(C(=O)NC(CC1=CC=CC=C1)C(CN(CC2=CC=C(C=C2)C3=NC=CC=C3)NC(=O)C(C(C)(C)C)N)O)N,CC(C)(C)C(C(=O)NN(CC1=CC=C(C=C1)C2=NC=CC=C2)CC(=O)C(CC3=CC=CC=C3)NC(=O)C(C(C)(C)C)NC(=O)OC)N,CC(C)(C)C(C(=O)NC(CC1=CC=CC=C1)C(=O)CN(CC2=CC=C(C=C2)C3=NC=CC=C3)NC(=O)C(C(C)(C)C)NC(=O)OC)N /// Pathway name: Atm, Pathway id: https://envipath.org/package/da267d94-4545-4e2a-85ed-7ff03fa93655/pathway/3fd6cf92-1142-408a-a494-963eebde93ec SMILES name combined_probability rules generation probability parent CC1=CC=CC=C1OC(CCNC)C2=CC=CC=C2 Atm 1 0 1 CN TP_Atm_1 0.7 bt0063 1 0.7 CC1=CC=CC=C1OC(CCNC)C2=CC=CC=C2 C=O TP_Atm_2 0.7 bt0063 1 0.7 CC1=CC=CC=C1OC(CCNC)C2=CC=CC=C2 CC1=C(C=CC=C1)OC(CCN)C2=CC=CC=C2 TP_Atm_3 0.7 bt0063 1 0.7 CC1=CC=CC=C1OC(CCNC)C2=CC=CC=C2 CC1=C(C=CC=C1)OC(CC=O)C2=CC=CC=C2 TP_Atm_4 0.7 bt0063 1 0.7 CC1=CC=CC=C1OC(CCNC)C2=CC=CC=C2 CC1=C(C=CC=C1)OC(CC(=O)[O-])C2=CC=CC=C2 TP_Atm_5 0.63 bt0003 2 0.9 CC1=C(C=CC=C1)OC(CC=O)C2=CC=CC=C2 N TP_Atm_6 0.5599999999999999 bt0063 2 0.8 CN CNCCC(C1=CC=CC=C1)OC2=C(C=CC=C2)CO TP_Atm_7 0.25 bt0036 1 0.25 CC1=CC=CC=C1OC(CCNC)C2=CC=CC=C2 CC1=C(C=CC=C1)O TP_Atm_8 0.126 bt0023 3 0.1 CC1=C(C=CC=C1)OC(CC(=O)[O-])C2=CC=CC=C2 C1=CC=C(C=C1)C(=O)CC(=O)[O-] TP_Atm_9 0.126 bt0023 3 0.2 CC1=C(C=CC=C1)OC(CC(=O)[O-])C2=CC=CC=C2 CNCCC(=O)C1=CC=CC=C1 TP_Atm_10 0.1 bt0023 1 0.1 CC1=CC=CC=C1OC(CCNC)C2=CC=CC=C2 C1=CC=C(C=C1)C(CCN)OC2=C(C=CC=C2)CO TP_Atm_11 0.1 bt0063 2 0.1 CNCCC(C1=CC=CC=C1)OC2=C(C=CC=C2)CO CNCCC(C1=CC=CC=C1)OC2=C(C=CC=C2)C=O TP_Atm_12 0.1 bt0001 2 0.4 CNCCC(C1=CC=CC=C1)OC2=C(C=CC=C2)CO C1=CC=C(C=C1)C(CC=O)OC2=C(C=CC=C2)CO TP_Atm_13 0.1 bt0063 2 0.4 CNCCC(C1=CC=CC=C1)OC2=C(C=CC=C2)CO CNCCC(C1=CC=CC=C1)OC2=C(C=CC=C2)C(=O)[O-] TP_Atm_14 0.1 bt0003 3 1.0 CNCCC(C1=CC=CC=C1)OC2=C(C=CC=C2)C=O C1=CC=C(C=C1)C(CC(=O)[O-])OC2=C(C=CC=C2)CO TP_Atm_15 0.09000000000000001 bt0003 3 0.9 C1=CC=C(C=C1)C(CC=O)OC2=C(C=CC=C2)CO CC1=CC=CC(=C1O)O TP_Atm_16 0.0882 bt0014 4 0.7 CC1=C(C=CC=C1)O C1=CC=C(C=C1)C(=O)CCN TP_Atm_17 0.08000000000000002 bt0063 2 0.1 CNCCC(=O)C1=CC=CC=C1 C1=CC=C(C=C1)C(=O)CC=O TP_Atm_18 0.08000000000000002 bt0063 2 0.1 CNCCC(=O)C1=CC=CC=C1 C1=CC(=C(C=C1)O)C(=O)[O-] TP_Atm_19 0.08000000000000002 bt0023 4 0.8 CNCCC(C1=CC=CC=C1)OC2=C(C=CC=C2)C(=O)[O-] C1=CC=C(C=C1)C(CCN)OC2=C(C=CC=C2)C=O TP_Atm_20 0.05 bt0063 3 0.5 CNCCC(C1=CC=CC=C1)OC2=C(C=CC=C2)C=O C1=CC=C(C=C1)C(CC=O)OC2=C(C=CC=C2)C=O TP_Atm_21 0.05 bt0063 3 0.5 CNCCC(C1=CC=CC=C1)OC2=C(C=CC=C2)C=O C1=CC=C(C=C1)C(CCN)OC2=C(C=CC=C2)C(=O)[O-] TP_Atm_22 0.05 bt0063 4 0.5 CNCCC(C1=CC=CC=C1)OC2=C(C=CC=C2)C(=O)[O-] C1=CC=C(C=C1)C(CC=O)OC2=C(C=CC=C2)C(=O)[O-] TP_Atm_23 0.05 bt0063 4 0.5 CNCCC(C1=CC=CC=C1)OC2=C(C=CC=C2)C(=O)[O-] C1=CC=C(C=C1)C(CC(=O)[O-])OC2=C(C=CC=C2)C=O TP_Atm_24 0.045000000000000005 bt0003 4 0.1 C1=CC=C(C=C1)C(CC=O)OC2=C(C=CC=C2)C=O C1=CC(=C(C=C1)O)O TP_Atm_25 0.04000000000000001 bt0060 5 0.5 C1=CC(=C(C=C1)O)C(=O)[O-] C1=CC=C(C=C1)C(CC(=O)[O-])OC2=C(C=CC=C2)C(=O)[O-] TP_Atm_26 0.034999999999999996 bt0003 5 0.7 C1=CC=C(C=C1)C(CC=O)OC2=C(C=CC=C2)C(=O)[O-] C(=C/C(=O)[O-])/C=C\C(=O)[O-] TP_Atm_27 0.028000000000000004 bt0254 6 0.7 C1=CC(=C(C=C1)O)O C1=CC(=C(C=C1)O)CO TP_Atm_28 0.0252 bt0036 4 0.1 CC1=C(C=CC=C1)O CC(=O)C1=CC=CC=C1 TP_Atm_29 0.0126 bt0051 4 0.1 C1=CC=C(C=C1)C(=O)CC(=O)[O-] C1=CC(=C(C=C1)O)C=O TP_Atm_30 0.010000000000000002 bt0023 3 0.1 CNCCC(C1=CC=CC=C1)OC2=C(C=CC=C2)C=O C1=CC=C(C=C1)C(CC=O)OC2=CC=CC=C2 TP_Atm_31 0.010000000000000002 bt0051 5 0.2 C1=CC=C(C=C1)C(CC=O)OC2=C(C=CC=C2)C(=O)[O-] C1=CC=C(C=C1)C(CC(=O)[O-])OC2=CC=CC=C2 TP_Atm_32 0.009000000000000003 bt0003 6 0.9 C1=CC=C(C=C1)C(CC=O)OC2=CC=CC=C2 C1=CC=C(C=C1)O TP_Atm_33 0.0018000000000000006 bt0023 7 0.1 C1=CC=C(C=C1)C(CC(=O)[O-])OC2=CC=CC=C2 C1=C(C=CC(=C1)O)C(=O)[O-] TP_Atm_34 0.0007200000000000003 bt0209 8 0.4 C1=CC=C(C=C1)O C1=CC=C(C=C1)OP(=O)(O)[O-] TP_Atm_35 0.0007200000000000003 bt0208 8 0.4 C1=CC=C(C=C1)O C1=C(C=CC(=C1)O)O TP_Atm_36 0.0006120000000000002 bt0343 9 0.8500000000000001 C1=C(C=CC(=C1)O)C(=O)[O-] C1=C(C=C(C(=C1)O)O)C(=O)[O-] TP_Atm_37 0.00036000000000000013 bt0014 9 0.5 C1=C(C=CC(=C1)O)C(=O)[O-] OP(=O)(O)[O-] TP_Atm_38 0.0002880000000000001 bt0104 9 0.4 C1=CC=C(C=C1)OP(=O)(O)[O-] C(=C/C(=O)[O-])/C(=C\C(=O)[O-])/C(=O)[O-] TP_Atm_39 0.00025200000000000005 bt0254 10 0.7 C1=C(C=C(C(=C1)O)O)C(=O)[O-] C1=C(C=C(C(=C1)O)O)O TP_Atm_40 0.00018360000000000007 bt0014 10 0.3 C1=C(C=CC(=C1)O)O C(=CC(=O)[O-])C(=O)CC(=O)[O-] TP_Atm_41 0.00018360000000000007 bt0357 10 0.3 C1=C(C=CC(=C1)O)O C(=C/C(=O)[O-])/C(=C\C(=O)[O-])/O TP_Atm_42 9.180000000000004e-05 bt0254 11 0.5 C1=C(C=C(C(=C1)O)O)O C(CC(=O)[O-])C(=O)CC(=O)[O-] TP_Atm_43 1.8360000000000007e-05 bt0291 11 0.1 C(=CC(=O)[O-])C(=O)CC(=O)[O-] /// Pathway name: Atv, Pathway id: https://envipath.org/package/da267d94-4545-4e2a-85ed-7ff03fa93655/pathway/38e13d9a-e8d6-4b37-9954-ab3bb35560a2 SMILES name combined_probability rules generation probability parent C1CC(CCC1C2=CC=C(C=C2)Cl)C3=C(C4=CC=CC=C4C(=O)C3=O)O Atv 1 0 1 /// Pathway name: Bar, Pathway id: https://envipath.org/package/da267d94-4545-4e2a-85ed-7ff03fa93655/pathway/cc6c2c05-a941-4725-bc7f-27a6cac13e3d SMILES name combined_probability rules generation probability parent CCS(=O)(=O)N1CC(C1)(CC#N)N2C=C(C=N2)C3=C4C=CNC4=NC=N3 Bar 1 0 1 CCS(=O)(=O)[O-] TP_Bar_1 0.55 bt0144 1 0.55 CCS(=O)(=O)N1CC(C1)(CC#N)N2C=C(C=N2)C3=C4C=CNC4=NC=N3 C1=CNC2=C1C(=NC=N2)C3=CN(C4(CC#N)CNC4)N=C3 TP_Bar_2 0.55 bt0144 1 0.55 CCS(=O)(=O)N1CC(C1)(CC#N)N2C=C(C=N2)C3=C4C=CNC4=NC=N3 CCS(=O)(=O)N1CC(CC(=O)[O-])(C1)N2C=C(C=N2)C3=NC=NC4=C3C=CN4 TP_Bar_3 0.3 bt0030 1 0.3 CCS(=O)(=O)N1CC(C1)(CC#N)N2C=C(C=N2)C3=C4C=CNC4=NC=N3 C1=CNC2=C1C(=NC=N2)C3=CN(C(CC#N)(CN)C=O)N=C3 TP_Bar_4 0.22000000000000003 bt0063 2 0.4 C1=CNC2=C1C(=NC=N2)C3=CN(C4(CC#N)CNC4)N=C3 C1=CNC2=C1C(=NC=N2)C3=CN(C4(CC(=O)[O-])CNC4)N=C3 TP_Bar_5 0.165 bt0030,bt0144 2 0.3 C1=CNC2=C1C(=NC=N2)C3=CN(C4(CC#N)CNC4)N=C3,CCS(=O)(=O)N1CC(CC(=O)[O-])(C1)N2C=C(C=N2)C3=NC=NC4=C3C=CN4 CC=O TP_Bar_6 0.11000000000000001 bt0286 2 0.2 CCS(=O)(=O)[O-] OS(=O)[O-] TP_Bar_7 0.11000000000000001 bt0286 2 0.2 CCS(=O)(=O)[O-] C1=CNC2=C1C(=NC=N2)C3=CN(C(CC(=O)[O-])(CN)C=O)N=C3 TP_Bar_8 0.066 bt0030 3 0.3 C1=CNC2=C1C(=NC=N2)C3=CN(C(CC#N)(CN)C=O)N=C3 C1=CNC2=C1C(=NC=N2)C3=CN(C4(CNC4)C(C#N)O)N=C3 TP_Bar_9 0.05500000000000001 bt0242 2 0.1 C1=CNC2=C1C(=NC=N2)C3=CN(C4(CC#N)CNC4)N=C3 CC(=O)[O-] TP_Bar_10 0.05500000000000001 bt0003 3 0.5 CC=O C1=CNC2=C1C(=NC=N2)C3=CN(C(CC#N)(CN)C(=O)[O-])N=C3 TP_Bar_11 0.04400000000000001 bt0003 3 0.2 C1=CNC2=C1C(=NC=N2)C3=CN(C(CC#N)(CN)C=O)N=C3 C1=CNC2=C1C(=NC=N2)C3=CN(C(CN)(C=O)C(C#N)O)N=C3 TP_Bar_12 0.022000000000000006 bt0063 3 0.4 C1=CNC2=C1C(=NC=N2)C3=CN(C4(CNC4)C(C#N)O)N=C3 C1=CNC2=C1C(=NC=N2)C3=CN(C4(CNC4)C=O)N=C3 TP_Bar_13 0.022000000000000002 bt0443 3 0.39999999999999997 C1=CNC2=C1C(=NC=N2)C3=CN(C4(CNC4)C(C#N)O)N=C3 C(C#N)C(CN)N1C=C(C=N1)C2=NC=NC3=C2C=CN3 TP_Bar_14 0.017600000000000005 bt0051 4 0.4 C1=CNC2=C1C(=NC=N2)C3=CN(C(CC#N)(CN)C(=O)[O-])N=C3 C1=CNC2=C1C(=NC=N2)C3=CN(C4(CNC4)C(C(=O)[O-])O)N=C3 TP_Bar_15 0.0165 bt0030 3 0.3 C1=CNC2=C1C(=NC=N2)C3=CN(C4(CNC4)C(C#N)O)N=C3 C1=CNC2=C1C(=NC=N2)C3=CN(C(CC(=O)[O-])(CN)C(=O)[O-])N=C3 TP_Bar_16 0.013200000000000003 bt0030 4 0.1 C1=CNC2=C1C(=NC=N2)C3=CN(C(CC#N)(CN)C(=O)[O-])N=C3 C1=CNC2=C1C(=NC=N2)C3=CN(C4(CNC4)C(=O)C#N)N=C3 TP_Bar_17 0.011000000000000003 bt0002 3 0.2 C1=CNC2=C1C(=NC=N2)C3=CN(C4(CNC4)C(C#N)O)N=C3 C1=CNC2=C1C(=NC=N2)C3=CN(C(CN)(C=O)C=O)N=C3 TP_Bar_18 0.008800000000000002 bt0443 4 0.39999999999999997 C1=CNC2=C1C(=NC=N2)C3=CN(C(CN)(C=O)C(C#N)O)N=C3 C1=CNC2=C1C(=NC=N2)C3=CN(C(CN)(C=O)C(C(=O)[O-])O)N=C3 TP_Bar_19 0.006600000000000002 bt0030 4 0.3 C1=CNC2=C1C(=NC=N2)C3=CN(C(CN)(C=O)C(C#N)O)N=C3 C1=CNC2=C1C(=NC=N2)C3=CN(C4(CNC4)C(=O)[O-])N=C3 TP_Bar_20 0.006600000000000001 bt0003 4 0.3 C1=CNC2=C1C(=NC=N2)C3=CN(C4(CNC4)C=O)N=C3 C1=CNC2=C1C(=NC=N2)C3=CN(C(CC(=O)[O-])CN)N=C3 TP_Bar_21 0.005280000000000002 bt0051 5 0.3 C1=CNC2=C1C(=NC=N2)C3=CN(C(CC(=O)[O-])(CN)C(=O)[O-])N=C3 C1=CNC2=C1C(=NC=N2)C3=CN(C(CN)(C(C#N)O)C(=O)[O-])N=C3 TP_Bar_22 0.004400000000000001 bt0003 4 0.2 C1=CNC2=C1C(=NC=N2)C3=CN(C(CN)(C=O)C(C#N)O)N=C3 N TP_Bar_23 0.003520000000000001 bt0063 5 0.2 C(C#N)C(CN)N1C=C(C=N1)C2=NC=NC3=C2C=CN3 C(C#N)C(C=O)N1C=C(C=N1)C2=NC=NC3=C2C=CN3 TP_Bar_24 0.003520000000000001 bt0063 5 0.2 C(C#N)C(CN)N1C=C(C=N1)C2=NC=NC3=C2C=CN3 C1=CNC2=C1C(=NC=N2)C3=CN(C(CN)(C=O)C(=O)C#N)N=C3 TP_Bar_25 0.003300000000000001 bt0063 4 0.3 C1=CNC2=C1C(=NC=N2)C3=CN(C4(CNC4)C(=O)C#N)N=C3 C1=CNC2=C1C(=NC=N2)C3=CN(C4(CNC4)C(=O)C(=O)[O-])N=C3 TP_Bar_26 0.003300000000000001 bt0030 4 0.1 C1=CNC2=C1C(=NC=N2)C3=CN(C4(CNC4)C(=O)C#N)N=C3 C1=CNC2=C1C(=NC=N2)C3=CN(C(CN)C(C#N)O)N=C3 TP_Bar_27 0.0022000000000000006 bt0051 5 0.1 C1=CNC2=C1C(=NC=N2)C3=CN(C(CN)(C(C#N)O)C(=O)[O-])N=C3 C1=CNC2=C1C(=NC=N2)C3=CN(C(CN)(C=O)C(=O)[O-])N=C3 TP_Bar_28 0.0017600000000000005 bt0003 5 0.2 C1=CNC2=C1C(=NC=N2)C3=CN(C(CN)(C=O)C=O)N=C3 C1=CNC2=C1C(=NC=N2)C3=CN(C(CN)(C(C(=O)[O-])O)C(=O)[O-])N=C3 TP_Bar_29 0.0013200000000000002 bt0030 5 0.1 C1=CNC2=C1C(=NC=N2)C3=CN(C(CN)(C(C#N)O)C(=O)[O-])N=C3 C1=CNC2=C1C(=NC=N2)C3=CN(C(CC(=O)[O-])C=O)N=C3 TP_Bar_30 0.0010560000000000003 bt0030 6 0.1 C(C#N)C(C=O)N1C=C(C=N1)C2=NC=NC3=C2C=CN3 C(C#N)C(C(=O)[O-])N1C=C(C=N1)C2=NC=NC3=C2C=CN3 TP_Bar_31 0.0010560000000000003 bt0003 6 0.3 C(C#N)C(C=O)N1C=C(C=N1)C2=NC=NC3=C2C=CN3 C1=CNC2=C1C(=NC=N2)C3=CN(C(CN)(C=O)C(=O)C(=O)[O-])N=C3 TP_Bar_32 0.0009900000000000002 bt0030 5 0.3 C1=CNC2=C1C(=NC=N2)C3=CN(C(CN)(C=O)C(=O)C#N)N=C3 C1=CNC2=C1C(=NC=N2)C3=CN(C(CN)C=O)N=C3 TP_Bar_33 0.0008800000000000001 bt0443 6 0.39999999999999997 C1=CNC2=C1C(=NC=N2)C3=CN(C(CN)C(C#N)O)N=C3 C1=CNC2=C1C(=NC=N2)C3=CN(C(CN)(C(=O)C#N)C(=O)[O-])N=C3 TP_Bar_34 0.0006600000000000002 bt0003 5 0.2 C1=CNC2=C1C(=NC=N2)C3=CN(C(CN)(C=O)C(=O)C#N)N=C3 C1=CNC2=C1C(=NC=N2)C3=CN(C(CN)C(C(=O)[O-])O)N=C3 TP_Bar_35 0.0006600000000000001 bt0030 6 0.3 C1=CNC2=C1C(=NC=N2)C3=CN(C(CN)C(C#N)O)N=C3 C1=CNC2=C1C(=NC=N2)C3=CN(C(CN)C(=O)C#N)N=C3 TP_Bar_36 0.0004400000000000001 bt0002 6 0.2 C1=CNC2=C1C(=NC=N2)C3=CN(C(CN)C(C#N)O)N=C3 C1=CNC2=C1C(=NC=N2)C3=CN(C(CC(=O)[O-])C(=O)[O-])N=C3 TP_Bar_37 0.00031680000000000006 bt0030 7 0.2 C(C#N)C(C(=O)[O-])N1C=C(C=N1)C2=NC=NC3=C2C=CN3 C1=CNC2=C1C(=NC=N2)C3=CN(C(CN)(C(=O)C(=O)[O-])C(=O)[O-])N=C3 TP_Bar_38 0.00019800000000000007 bt0030 6 0.2 C1=CNC2=C1C(=NC=N2)C3=CN(C(CN)(C(=O)C#N)C(=O)[O-])N=C3 C1=CNC2=C1C(=NC=N2)C3=CN(C(CN)(C(=O)[O-])C(=O)[O-])N=C3 TP_Bar_39 0.00017600000000000005 bt0003 6 0.1 C1=CNC2=C1C(=NC=N2)C3=CN(C(CN)(C=O)C(=O)[O-])N=C3 C1=CNC2=C1C(=NC=N2)C3=CN(C(CN)C(=O)[O-])N=C3 TP_Bar_40 0.00017600000000000005 bt0003 7 0.2 C1=CNC2=C1C(=NC=N2)C3=CN(C(CN)C=O)N=C3 C1=CNC2=C1C(=NC=N2)C3=CN(C(CN)C(=O)C(=O)[O-])N=C3 TP_Bar_41 0.00013200000000000004 bt0030 7 0.1 C1=CNC2=C1C(=NC=N2)C3=CN(C(CN)C(=O)C#N)N=C3 C(C#N)CN1C=C(C=N1)C2=NC=NC3=C2C=CN3 TP_Bar_42 0.00010560000000000003 bt0051 7 0.1 C(C#N)C(C(=O)[O-])N1C=C(C=N1)C2=NC=NC3=C2C=CN3 C1=CNC2=C1C(=NC=N2)C3=CN(CCC(=O)[O-])N=C3 TP_Bar_43 3.168000000000001e-05 bt0051,bt0030 8 0.1 C1=CNC2=C1C(=NC=N2)C3=CN(C(CC(=O)[O-])C(=O)[O-])N=C3,C(C#N)CN1C=C(C=N1)C2=NC=NC3=C2C=CN3 C1=CNC2=C1C(=NC=N2)C3=CN(CCN)N=C3 TP_Bar_44 1.7600000000000004e-05 bt0051 8 0.1 C1=CNC2=C1C(=NC=N2)C3=CN(C(CN)C(=O)[O-])N=C3 C1=CNC2=C1C(=NC=N2)C3=CN(CC(C#N)O)N=C3 TP_Bar_45 1.0560000000000004e-05 bt0242 8 0.1 C(C#N)CN1C=C(C=N1)C2=NC=NC3=C2C=CN3 C1=CNC2=C1C(=NC=N2)C3=CN(CC=O)N=C3 TP_Bar_46 5.280000000000001e-06 bt0063 9 0.3 C1=CNC2=C1C(=NC=N2)C3=CN(CCN)N=C3 C1=CNC2=C1C(=NC=N2)C3=CN(CC(C(=O)[O-])O)N=C3 TP_Bar_47 3.1680000000000013e-06 bt0030 9 0.3 C1=CNC2=C1C(=NC=N2)C3=CN(CC(C#N)O)N=C3 C1=CNC2=C1C(=NC=N2)C3=CN(CC(=O)C#N)N=C3 TP_Bar_48 2.1120000000000007e-06 bt0002 9 0.2 C1=CNC2=C1C(=NC=N2)C3=CN(CC(C#N)O)N=C3 C1=CNC2=C1C(=NC=N2)C3=CN(CC(=O)[O-])N=C3 TP_Bar_49 1.5840000000000002e-06 bt0003 10 0.3 C1=CNC2=C1C(=NC=N2)C3=CN(CC=O)N=C3 C1=CNC2=C1C(=NC=N2)C3=CN(CC(=O)C(=O)[O-])N=C3 TP_Bar_50 6.336000000000002e-07 bt0030 10 0.1 C1=CNC2=C1C(=NC=N2)C3=CN(CC(=O)C#N)N=C3 /// Pathway name: Bud, Pathway id: https://envipath.org/package/da267d94-4545-4e2a-85ed-7ff03fa93655/pathway/df816da5-e35d-4eaa-8d57-edf0c6d68bda SMILES name combined_probability rules generation probability parent CCCC1OC2CC3C4CCC5=CC(=O)C=CC5(C4C(CC3(C2(O1)C(=O)CO)C)O)C Bud 1 0 1 CCCC1OC2CC3C4CCC5=CC(=O)C=CC5(C)C4C(CC3(C)C2(C(=O)C=O)O1)O TP_Bud_1 0.1 bt0001 1 0.1 CCCC1OC2CC3C4CCC5=CC(=O)C=CC5(C4C(CC3(C2(O1)C(=O)CO)C)O)C CCCC1OC2CC3C4CCC5=CC(=O)C=CC5(C)C4C(CC3(C)C2(C(=O)C(=O)[O-])O1)O TP_Bud_2 0.03 bt0003 2 0.3 CCCC1OC2CC3C4CCC5=CC(=O)C=CC5(C)C4C(CC3(C)C2(C(=O)C=O)O1)O CCCC1OC2CC3C4CCC5=CC(=O)C=CC5(C)C4C(=O)CC3(C)C2(C(=O)C=O)O1 TP_Bud_3 0.020000000000000004 bt0002 2 0.2 CCCC1OC2CC3C4CCC5=CC(=O)C=CC5(C)C4C(CC3(C)C2(C(=O)C=O)O1)O CCCC1OC2CC3C4CCC5=CC(=O)C=CC5(C)C4C(CC3(C)C2(C(=O)[O-])O1)O TP_Bud_4 0.006 bt0082 3 0.2 CCCC1OC2CC3C4CCC5=CC(=O)C=CC5(C)C4C(CC3(C)C2(C(=O)C(=O)[O-])O1)O CCCC1OC2CC3C4CCC5=CC(=O)C=CC5(C)C4C(=O)CC3(C)C2(C(=O)C(=O)[O-])O1 TP_Bud_5 0.006 bt0002 3 0.2 CCCC1OC2CC3C4CCC5=CC(=O)C=CC5(C)C4C(CC3(C)C2(C(=O)C(=O)[O-])O1)O CCCC1OC2CC3C4CCC5=CC(=O)C=CC5(C)C4C(=O)CC3(C)C2(C(=O)[O-])O1 TP_Bud_6 0.0012000000000000001 bt0002,bt0082 4 0.2 CCCC1OC2CC3C4CCC5=CC(=O)C=CC5(C)C4C(CC3(C)C2(C(=O)[O-])O1)O,CCCC1OC2CC3C4CCC5=CC(=O)C=CC5(C)C4C(=O)CC3(C)C2(C(=O)C(=O)[O-])O1 /// Pathway name: Can, Pathway id: https://envipath.org/package/da267d94-4545-4e2a-85ed-7ff03fa93655/pathway/3a9c8801-7273-4324-b10e-9bf42362196a SMILES name combined_probability rules generation probability parent CC1=C(C=C(C=C1)C2C(C(C(C(O2)CO)O)O)O)CC3=CC=C(S3)C4=CC=C(C=C4)F Can 1 0 1 CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2)C(=O)C(C(C(C(CO)O)O)O)O TP_Can_1 0.1 bt0023 1 0.1 CC1=C(C=C(C=C1)C2C(C(C(C(O2)CO)O)O)O)CC3=CC=C(S3)C4=CC=C(C=C4)F CC1=CC=C(C=C1CC2=CC=C(C3=CC=C(C=C3)F)S2)C(C(C(C(C(=O)CO)O)O)O)O TP_Can_2 0.1 bt0023 1 0.1 CC1=C(C=C(C=C1)C2C(C(C(C(O2)CO)O)O)O)CC3=CC=C(S3)C4=CC=C(C=C4)F /// Pathway name: Cer, Pathway id: https://envipath.org/package/da267d94-4545-4e2a-85ed-7ff03fa93655/pathway/a639bd48-697f-40c3-9de2-23da48e37a46 SMILES name combined_probability rules generation probability parent CC1=CC(=C(C=C1C2CCNCC2)OC(C)C)NC3=NC=C(C(=N3)NC4=CC=CC=C4S(=O)(=O)C(C)C)Cl Cer 1 0 1 CC(=O)C TP_Cer_1 0.6 bt0023 1 0.6 CC1=CC(=C(C=C1C2CCNCC2)OC(C)C)NC3=NC=C(C(=N3)NC4=CC=CC=C4S(=O)(=O)C(C)C)Cl CC(C)S(=O)(=O)C1=C(C=CC=C1)NC2=C(C=NC(=N2)NC3=CC(=C(C=C3O)C4CCNCC4)C)Cl TP_Cer_2 0.6 bt0023 1 0.6 CC1=CC(=C(C=C1C2CCNCC2)OC(C)C)NC3=NC=C(C(=N3)NC4=CC=CC=C4S(=O)(=O)C(C)C)Cl CC(C)S(=O)(=O)C1=C(C=CC=C1)NC2=C(C=NC(=N2)NC3=CC(=C(C4CCNCC4)C(=C3O)O)C)Cl TP_Cer_3 0.6 bt0014 2 1.0 CC(C)S(=O)(=O)C1=C(C=CC=C1)NC2=C(C=NC(=N2)NC3=CC(=C(C=C3O)C4CCNCC4)C)Cl CC(C)S(=O)(=O)C1=C(C=CC=C1)NC2=C(C=NC(=N2)NC3=CC(=C(C=C3O)C(CCN)CC=O)C)Cl TP_Cer_4 0.36 bt0063 2 0.6 CC(C)S(=O)(=O)C1=C(C=CC=C1)NC2=C(C=NC(=N2)NC3=CC(=C(C=C3O)C4CCNCC4)C)Cl CC(C)S(=O)(=O)C1=C(C=CC=C1)NC2=C(C=NC(=N2)NC3=CC(=C(C(CCN)CC=O)C(=C3O)O)C)Cl TP_Cer_5 0.36 bt0014 3 0.2 CC(C)S(=O)(=O)C1=C(C=CC=C1)NC2=C(C=NC(=N2)NC3=CC(=C(C=C3O)C(CCN)CC=O)C)Cl CC(C)S(=O)(=O)C1=C(C=CC=C1)NC2=CC=NC(=N2)NC3=CC(=C(C=C3O)C4CCNCC4)C TP_Cer_6 0.3 bt0029 2 0.5 CC(C)S(=O)(=O)C1=C(C=CC=C1)NC2=C(C=NC(=N2)NC3=CC(=C(C=C3O)C4CCNCC4)C)Cl CC(C)S(=O)(=O)C1=C(C=CC=C1)NC2=CC=NC(=N2)NC3=CC(=C(C4CCNCC4)C(=C3O)O)C TP_Cer_7 0.3 bt0014 3 0.2 CC(C)S(=O)(=O)C1=C(C=CC=C1)NC2=CC=NC(=N2)NC3=CC(=C(C=C3O)C4CCNCC4)C N TP_Cer_8 0.216 bt0063 3 0.6 CC(C)S(=O)(=O)C1=C(C=CC=C1)NC2=C(C=NC(=N2)NC3=CC(=C(C=C3O)C(CCN)CC=O)C)Cl CC(C)S(=O)(=O)C1=C(C=CC=C1)NC2=C(C=NC(=N2)NC3=CC(=C(C=C3O)C(CC=O)CC=O)C)Cl TP_Cer_9 0.216 bt0063 3 0.6 CC(C)S(=O)(=O)C1=C(C=CC=C1)NC2=C(C=NC(=N2)NC3=CC(=C(C=C3O)C(CCN)CC=O)C)Cl CC(C)S(=O)(=O)C1=C(C=CC=C1)NC2=C(C=NC(=N2)NC3=CC(=C(C(CC=O)CC=O)C(=C3O)O)C)Cl TP_Cer_10 0.216 bt0014 4 1.0 CC(C)S(=O)(=O)C1=C(C=CC=C1)NC2=C(C=NC(=N2)NC3=CC(=C(C=C3O)C(CC=O)CC=O)C)Cl CC(C)OC1=CC(=C(C)C=C1NC2=NC(=CC=N2)NC3=C(C=CC=C3)S(=O)(=O)C(C)C)C4CCNCC4 TP_Cer_11 0.2 bt0029 1 0.2 CC1=CC(=C(C=C1C2CCNCC2)OC(C)C)NC3=NC=C(C(=N3)NC4=CC=CC=C4S(=O)(=O)C(C)C)Cl CC(C)OC1=CC(=C(C)C=C1NC2=NC(=C(C=N2)Cl)NC3=C(C=CC=C3)S(=O)(=O)C(C)C)C(CCN)CC=O TP_Cer_12 0.2 bt0063 1 0.2 CC1=CC(=C(C=C1C2CCNCC2)OC(C)C)NC3=NC=C(C(=N3)NC4=CC=CC=C4S(=O)(=O)C(C)C)Cl CC(C)S(=O)(=O)C1=C(C=CC=C1)NC2=CC=NC(=N2)NC3=CC(=C(C=C3O)C(CCN)CC=O)C TP_Cer_13 0.18 bt0029,bt0063 3 0.5 CC(C)S(=O)(=O)C1=C(C=CC=C1)NC2=C(C=NC(=N2)NC3=CC(=C(C=C3O)C(CCN)CC=O)C)Cl,CC(C)S(=O)(=O)C1=C(C=CC=C1)NC2=CC=NC(=N2)NC3=CC(=C(C=C3O)C4CCNCC4)C CC(C)S(=O)(=O)C1=C(C=CC=C1)NC2=CC=NC(=N2)NC3=CC(=C(C(CCN)CC=O)C(=C3O)O)C TP_Cer_14 0.18 bt0014 4 0.2 CC(C)S(=O)(=O)C1=C(C=CC=C1)NC2=CC=NC(=N2)NC3=CC(=C(C=C3O)C(CCN)CC=O)C CC(C)S(=O)(=O)C1=C(C=CC=C1)NC2=C(C=NC(=N2)NC3=CC(=C(C=C3O)C(CCN)CC(=O)[O-])C)Cl TP_Cer_15 0.108 bt0003 3 0.3 CC(C)S(=O)(=O)C1=C(C=CC=C1)NC2=C(C=NC(=N2)NC3=CC(=C(C=C3O)C(CCN)CC=O)C)Cl CC(C)S(=O)(=O)C1=C(C=CC=C1)NC2=CC=NC(=N2)NC3=CC(=C(C=C3O)C(CC=O)CC=O)C TP_Cer_16 0.108 bt0029,bt0063 4 0.5 CC(C)S(=O)(=O)C1=C(C=CC=C1)NC2=C(C=NC(=N2)NC3=CC(=C(C=C3O)C(CC=O)CC=O)C)Cl,CC(C)S(=O)(=O)C1=C(C=CC=C1)NC2=CC=NC(=N2)NC3=CC(=C(C=C3O)C(CCN)CC=O)C CC(C)S(=O)(=O)C1=C(C=CC=C1)NC2=C(C=NC(=N2)NC3=CC(=C(C(CCN)CC(=O)[O-])C(=C3O)O)C)Cl TP_Cer_17 0.108 bt0003,bt0014 4 0.3 CC(C)S(=O)(=O)C1=C(C=CC=C1)NC2=C(C=NC(=N2)NC3=CC(=C(C(CCN)CC=O)C(=C3O)O)C)Cl,CC(C)S(=O)(=O)C1=C(C=CC=C1)NC2=C(C=NC(=N2)NC3=CC(=C(C=C3O)C(CCN)CC(=O)[O-])C)Cl CC(C)S(=O)(=O)C1=C(C=CC=C1)NC2=CC=NC(=N2)NC3=CC(=C(C(CC=O)CC=O)C(=C3O)O)C TP_Cer_18 0.108 bt0014 5 0.2 CC(C)S(=O)(=O)C1=C(C=CC=C1)NC2=CC=NC(=N2)NC3=CC(=C(C=C3O)C(CC=O)CC=O)C CC(C)S(=O)(=O)C1=C(C=CC=C1)NC2=C(C=NC(=N2)NC3=CC(=C(C=C3O)C(CC=O)CC(=O)[O-])C)Cl TP_Cer_19 0.0648 bt0003,bt0063 4 0.3 CC(C)S(=O)(=O)C1=C(C=CC=C1)NC2=C(C=NC(=N2)NC3=CC(=C(C=C3O)C(CC=O)CC=O)C)Cl,CC(C)S(=O)(=O)C1=C(C=CC=C1)NC2=C(C=NC(=N2)NC3=CC(=C(C=C3O)C(CCN)CC(=O)[O-])C)Cl CC(C)S(=O)(=O)C1=C(C=CC=C1)NC2=C(C=NC(=N2)NC3=CC(=C(C(CC=O)CC(=O)[O-])C(=C3O)O)C)Cl TP_Cer_20 0.0648 bt0003,bt0014 5 0.3 CC(C)S(=O)(=O)C1=C(C=CC=C1)NC2=C(C=NC(=N2)NC3=CC(=C(C(CC=O)CC=O)C(=C3O)O)C)Cl,CC(C)S(=O)(=O)C1=C(C=CC=C1)NC2=C(C=NC(=N2)NC3=CC(=C(C=C3O)C(CC=O)CC(=O)[O-])C)Cl CC(C)S(=O)(=O)C1=C(C=CC=C1)NC2=CC=NC(=N2)NC3=CC(=C(C=C3O)C(CCN)CC(=O)[O-])C TP_Cer_21 0.054 bt0003,bt0029 4 0.3 CC(C)S(=O)(=O)C1=C(C=CC=C1)NC2=CC=NC(=N2)NC3=CC(=C(C=C3O)C(CCN)CC=O)C,CC(C)S(=O)(=O)C1=C(C=CC=C1)NC2=C(C=NC(=N2)NC3=CC(=C(C=C3O)C(CCN)CC(=O)[O-])C)Cl CC(C)S(=O)(=O)C1=C(C=CC=C1)NC2=CC=NC(=N2)NC3=CC(=C(C(CCN)CC(=O)[O-])C(=C3O)O)C TP_Cer_22 0.054 bt0003,bt0014 5 0.3 CC(C)S(=O)(=O)C1=C(C=CC=C1)NC2=CC=NC(=N2)NC3=CC(=C(C(CCN)CC=O)C(=C3O)O)C,CC(C)S(=O)(=O)C1=C(C=CC=C1)NC2=CC=NC(=N2)NC3=CC(=C(C=C3O)C(CCN)CC(=O)[O-])C CC(C)OC1=CC(=C(C=C1NC2=NC(=C(C=N2)Cl)NC3=C(C=CC=C3)S(=O)(=O)C(C)C)CO)C4CCNCC4 TP_Cer_23 0.05 bt0036 1 0.05 CC1=CC(=C(C=C1C2CCNCC2)OC(C)C)NC3=NC=C(C(=N3)NC4=CC=CC=C4S(=O)(=O)C(C)C)Cl CC(C)OC1=CC(=C(C)C=C1NC2=NC(=CC=N2)NC3=C(C=CC=C3)S(=O)(=O)C(C)C)C(CCN)CC=O TP_Cer_24 0.04000000000000001 bt0063,bt0029 2 0.2 CC(C)OC1=CC(=C(C)C=C1NC2=NC(=CC=N2)NC3=C(C=CC=C3)S(=O)(=O)C(C)C)C4CCNCC4,CC(C)OC1=CC(=C(C)C=C1NC2=NC(=C(C=N2)Cl)NC3=C(C=CC=C3)S(=O)(=O)C(C)C)C(CCN)CC=O CC(C)OC1=CC(=C(C)C=C1NC2=NC(=C(C=N2)Cl)NC3=C(C=CC=C3)S(=O)(=O)C(C)C)C(CCN)CC(=O)[O-] TP_Cer_25 0.04000000000000001 bt0003 2 0.2 CC(C)OC1=CC(=C(C)C=C1NC2=NC(=C(C=N2)Cl)NC3=C(C=CC=C3)S(=O)(=O)C(C)C)C(CCN)CC=O CC(C)S(=O)(=O)C1=C(C=CC=C1)NC2=CC=NC(=N2)NC3=CC(=C(C=C3O)C(CC=O)CC(=O)[O-])C TP_Cer_26 0.0324 bt0003,bt0029,bt0063 5 0.3 CC(C)S(=O)(=O)C1=C(C=CC=C1)NC2=CC=NC(=N2)NC3=CC(=C(C=C3O)C(CC=O)CC=O)C,CC(C)S(=O)(=O)C1=C(C=CC=C1)NC2=C(C=NC(=N2)NC3=CC(=C(C=C3O)C(CC=O)CC(=O)[O-])C)Cl,CC(C)S(=O)(=O)C1=C(C=CC=C1)NC2=CC=NC(=N2)NC3=CC(=C(C=C3O)C(CCN)CC(=O)[O-])C CC(C)S(=O)(=O)C1=C(C=CC=C1)NC2=CC=NC(=N2)NC3=CC(=C(C(CC=O)CC(=O)[O-])C(=C3O)O)C TP_Cer_27 0.0324 bt0003,bt0014 6 0.3 CC(C)S(=O)(=O)C1=C(C=CC=C1)NC2=CC=NC(=N2)NC3=CC(=C(C(CC=O)CC=O)C(=C3O)O)C,CC(C)S(=O)(=O)C1=C(C=CC=C1)NC2=CC=NC(=N2)NC3=CC(=C(C=C3O)C(CC=O)CC(=O)[O-])C CC(C)S(=O)(=O)C1=C(C=CC=C1)NC2=C(C=NC(=N2)NC3=CC(=C(C=C3O)C4CCNCC4)CO)Cl TP_Cer_28 0.03 bt0036,bt0023 2 0.05 CC(C)S(=O)(=O)C1=C(C=CC=C1)NC2=C(C=NC(=N2)NC3=CC(=C(C=C3O)C4CCNCC4)C)Cl,CC(C)OC1=CC(=C(C=C1NC2=NC(=C(C=N2)Cl)NC3=C(C=CC=C3)S(=O)(=O)C(C)C)CO)C4CCNCC4 CC(C)OC1=CC(=C(C=C1NC2=NC(=C(C=N2)Cl)NC3=C(C=CC=C3)S(=O)(=O)C(C)C)C=O)C4CCNCC4 TP_Cer_29 0.03 bt0001 2 0.6 CC(C)OC1=CC(=C(C=C1NC2=NC(=C(C=N2)Cl)NC3=C(C=CC=C3)S(=O)(=O)C(C)C)CO)C4CCNCC4 CC(C)S(=O)(=O)C1=C(C=CC=C1)NC2=C(C=NC(=N2)NC3=CC(=C(C4CCNCC4)C(=C3O)O)CO)Cl TP_Cer_30 0.03 bt0036 3 0.05 CC(C)S(=O)(=O)C1=C(C=CC=C1)NC2=C(C=NC(=N2)NC3=CC(=C(C4CCNCC4)C(=C3O)O)C)Cl CC(C)S(=O)(=O)C1=C(C=CC=C1)NC2=C(C=NC(=N2)NC3=CC(=C(C=C3O)C(CCN)CC=O)CO)Cl TP_Cer_31 0.020999999999999998 bt0063 3 0.05 CC(C)S(=O)(=O)C1=C(C=CC=C1)NC2=C(C=NC(=N2)NC3=CC(=C(C=C3O)C4CCNCC4)CO)Cl CC(C)S(=O)(=O)C1=C(C=CC=C1)NC2=C(C=NC(=N2)NC3=CC(=C(C=C3O)C4CCNCC4)C=O)Cl TP_Cer_32 0.018 bt0001,bt0023 3 0.6 CC(C)S(=O)(=O)C1=C(C=CC=C1)NC2=C(C=NC(=N2)NC3=CC(=C(C=C3O)C4CCNCC4)CO)Cl,CC(C)OC1=CC(=C(C=C1NC2=NC(=C(C=N2)Cl)NC3=C(C=CC=C3)S(=O)(=O)C(C)C)C=O)C4CCNCC4 CC(C)S(=O)(=O)C1=C(C=CC=C1)NC2=C(C=NC(=N2)NC3=CC(=C(C4CCNCC4)C(=C3O)O)C=O)Cl TP_Cer_33 0.018 bt0001 4 0.6 CC(C)S(=O)(=O)C1=C(C=CC=C1)NC2=C(C=NC(=N2)NC3=CC(=C(C4CCNCC4)C(=C3O)O)CO)Cl CC(C)S(=O)(=O)C1=C(C=CC=C1)NC2=C(C=NC(=N2)NC3=CC(=C(C(CCN)CC=O)C(=C3O)O)CO)Cl TP_Cer_34 0.018 bt0036 4 0.05 CC(C)S(=O)(=O)C1=C(C=CC=C1)NC2=C(C=NC(=N2)NC3=CC(=C(C(CCN)CC=O)C(=C3O)O)C)Cl CC(C)S(=O)(=O)C1=C(C=CC=C1)NC2=CC=NC(=N2)NC3=CC(=C(C=C3O)C4CCNCC4)CO TP_Cer_35 0.015 bt0036 3 0.05 CC(C)S(=O)(=O)C1=C(C=CC=C1)NC2=CC=NC(=N2)NC3=CC(=C(C=C3O)C4CCNCC4)C CC(C)S(=O)(=O)C1=C(C=CC=C1)NC2=CC=NC(=N2)NC3=CC(=C(C4CCNCC4)C(=C3O)O)CO TP_Cer_36 0.015 bt0036 4 0.05 CC(C)S(=O)(=O)C1=C(C=CC=C1)NC2=CC=NC(=N2)NC3=CC(=C(C4CCNCC4)C(=C3O)O)C CC(C)S(=O)(=O)C1=C(C=CC=C1)NC2=C(C=NC(=N2)NC3=CC(=C(C=C3O)C(CC=O)CC=O)CO)Cl TP_Cer_37 0.014699999999999998 bt0063 4 0.05 CC(C)S(=O)(=O)C1=C(C=CC=C1)NC2=C(C=NC(=N2)NC3=CC(=C(C=C3O)C(CCN)CC=O)CO)Cl CC(C)S(=O)(=O)C1=C(C=CC=C1)NC2=C(C=NC(=N2)NC3=CC(=C(C=C3O)C(CC(=O)[O-])CC(=O)[O-])C)Cl TP_Cer_38 0.01296 bt0003 5 0.2 CC(C)S(=O)(=O)C1=C(C=CC=C1)NC2=C(C=NC(=N2)NC3=CC(=C(C=C3O)C(CC=O)CC(=O)[O-])C)Cl CC(C)S(=O)(=O)C1=C(C=CC=C1)NC2=C(C=NC(=N2)NC3=CC(=C(C(CC(=O)[O-])CC(=O)[O-])C(=C3O)O)C)Cl TP_Cer_39 0.01296 bt0003,bt0014 6 0.2 CC(C)S(=O)(=O)C1=C(C=CC=C1)NC2=C(C=NC(=N2)NC3=CC(=C(C(CC=O)CC(=O)[O-])C(=C3O)O)C)Cl,CC(C)S(=O)(=O)C1=C(C=CC=C1)NC2=C(C=NC(=N2)NC3=CC(=C(C=C3O)C(CC(=O)[O-])CC(=O)[O-])C)Cl CC(C)S(=O)(=O)C1=C(C=CC=C1)NC2=C(C=NC(=N2)NC3=CC(=C(C(CC=O)CC=O)C(=C3O)O)CO)Cl TP_Cer_40 0.0108 bt0036 5 0.05 CC(C)S(=O)(=O)C1=C(C=CC=C1)NC2=C(C=NC(=N2)NC3=CC(=C(C(CC=O)CC=O)C(=C3O)O)C)Cl CC(C)S(=O)(=O)C1=C(C=CC=C1)NC2=CC=NC(=N2)NC3=CC(=C(C=C3O)C(CCN)CC=O)CO TP_Cer_41 0.010499999999999999 bt0063 4 0.05 CC(C)S(=O)(=O)C1=C(C=CC=C1)NC2=CC=NC(=N2)NC3=CC(=C(C=C3O)C4CCNCC4)CO CC(C)OC1=CC(=C(C=C1NC2=NC(=CC=N2)NC3=C(C=CC=C3)S(=O)(=O)C(C)C)CO)C4CCNCC4 TP_Cer_42 0.010000000000000002 bt0036 2 0.05 CC(C)OC1=CC(=C(C)C=C1NC2=NC(=CC=N2)NC3=C(C=CC=C3)S(=O)(=O)C(C)C)C4CCNCC4 CC(C)OC1=CC(=C(C=C1NC2=NC(=C(C=N2)Cl)NC3=C(C=CC=C3)S(=O)(=O)C(C)C)CO)C(CCN)CC=O TP_Cer_43 0.010000000000000002 bt0036,bt0063 2 0.05 CC(C)OC1=CC(=C(C)C=C1NC2=NC(=C(C=N2)Cl)NC3=C(C=CC=C3)S(=O)(=O)C(C)C)C(CCN)CC=O,CC(C)OC1=CC(=C(C=C1NC2=NC(=C(C=N2)Cl)NC3=C(C=CC=C3)S(=O)(=O)C(C)C)CO)C4CCNCC4 CC(C)S(=O)(=O)C1=C(C=CC=C1)NC2=CC=NC(=N2)NC3=CC(=C(C=C3O)C4CCNCC4)C=O TP_Cer_44 0.009 bt0029,bt0001 4 0.5 CC(C)S(=O)(=O)C1=C(C=CC=C1)NC2=C(C=NC(=N2)NC3=CC(=C(C=C3O)C4CCNCC4)C=O)Cl,CC(C)S(=O)(=O)C1=C(C=CC=C1)NC2=CC=NC(=N2)NC3=CC(=C(C=C3O)C4CCNCC4)CO CC(C)S(=O)(=O)C1=C(C=CC=C1)NC2=C(C=NC(=N2)NC3=CC(=C(C=C3O)C(CCN)CC=O)C=O)Cl TP_Cer_45 0.009 bt0063 4 0.5 CC(C)S(=O)(=O)C1=C(C=CC=C1)NC2=C(C=NC(=N2)NC3=CC(=C(C=C3O)C4CCNCC4)C=O)Cl CC(C)S(=O)(=O)C1=C(C=CC=C1)NC2=CC=NC(=N2)NC3=CC(=C(C4CCNCC4)C(=C3O)O)C=O TP_Cer_46 0.009 bt0001 5 0.2 CC(C)S(=O)(=O)C1=C(C=CC=C1)NC2=CC=NC(=N2)NC3=CC(=C(C4CCNCC4)C(=C3O)O)CO CC(C)S(=O)(=O)C1=C(C=CC=C1)NC2=CC=NC(=N2)NC3=CC(=C(C(CCN)CC=O)C(=C3O)O)CO TP_Cer_47 0.009 bt0036 5 0.05 CC(C)S(=O)(=O)C1=C(C=CC=C1)NC2=CC=NC(=N2)NC3=CC(=C(C(CCN)CC=O)C(=C3O)O)C CC(C)OC1=CC(=C(C)C=C1NC2=NC(=CC=N2)NC3=C(C=CC=C3)S(=O)(=O)C(C)C)C(CCN)CC(=O)[O-] TP_Cer_48 0.008000000000000002 bt0003,bt0029 3 0.2 CC(C)OC1=CC(=C(C)C=C1NC2=NC(=CC=N2)NC3=C(C=CC=C3)S(=O)(=O)C(C)C)C(CCN)CC=O,CC(C)OC1=CC(=C(C)C=C1NC2=NC(=C(C=N2)Cl)NC3=C(C=CC=C3)S(=O)(=O)C(C)C)C(CCN)CC(=O)[O-] CC(C)S(=O)(=O)C1=C(C=CC=C1)NC2=CC=NC(=N2)NC3=CC(=C(C=C3O)C(CC=O)CC=O)CO TP_Cer_49 0.007349999999999999 bt0063 5 0.05 CC(C)S(=O)(=O)C1=C(C=CC=C1)NC2=CC=NC(=N2)NC3=CC(=C(C=C3O)C(CCN)CC=O)CO CC(C)S(=O)(=O)C1=C(C=CC=C1)NC2=C(C=NC(=N2)NC3=CC(=C(C(CCN)CC=O)C(=C3O)O)C=O)Cl TP_Cer_50 0.0072 bt0014 5 0.1 CC(C)S(=O)(=O)C1=C(C=CC=C1)NC2=C(C=NC(=N2)NC3=CC(=C(C=C3O)C(CCN)CC=O)C=O)Cl /// Pathway name: Clp, Pathway id: https://envipath.org/package/da267d94-4545-4e2a-85ed-7ff03fa93655/pathway/570534c1-c63a-46b7-9ee9-adc974581597 SMILES name combined_probability rules generation probability parent COC(=O)C(C1=CC=CC=C1Cl)N2CCC3=C(C2)C=CS3 Clp 1 0 1 CO TP_Clp_1 0.7 bt0024 1 0.7 COC(=O)C(C1=CC=CC=C1Cl)N2CCC3=C(C2)C=CS3 C1=CC(=C(C=C1)Cl)C(C(=O)[O-])N2CCC3=C(C=CS3)C2 TP_Clp_2 0.7 bt0024 1 0.7 COC(=O)C(C1=CC=CC=C1Cl)N2CCC3=C(C2)C=CS3 C=O TP_Clp_3 0.63 bt0001 2 0.9 CO C1CNCC2=C1SC=C2 TP_Clp_4 0.2 bt0063 1 0.2 COC(=O)C(C1=CC=CC=C1Cl)N2CCC3=C(C2)C=CS3 COC(=O)C(=O)C1=C(C=CC=C1)Cl TP_Clp_5 0.2 bt0063 1 0.2 COC(=O)C(C1=CC=CC=C1Cl)N2CCC3=C(C2)C=CS3 COC(=O)C(C1=C(C=CC=C1)Cl)NCCC2=C(C=CS2)C=O TP_Clp_6 0.2 bt0063 1 0.2 COC(=O)C(C1=CC=CC=C1Cl)N2CCC3=C(C2)C=CS3 COC(=O)C(C1=C(C=CC=C1)Cl)NCC2=C(CC=O)SC=C2 TP_Clp_7 0.2 bt0063 1 0.2 COC(=O)C(C1=CC=CC=C1Cl)N2CCC3=C(C2)C=CS3 C(C=O)C1=C(C=CS1)CN TP_Clp_8 0.18000000000000002 bt0063 2 0.9 C1CNCC2=C1SC=C2 C(CN)C1=C(C=CS1)C=O TP_Clp_9 0.18000000000000002 bt0063 2 0.9 C1CNCC2=C1SC=C2 C1=CC(=C(C=C1)Cl)C(=O)C(=O)[O-] TP_Clp_10 0.13999999999999999 bt0063,bt0024 2 0.2 C1=CC(=C(C=C1)Cl)C(C(=O)[O-])N2CCC3=C(C=CS3)C2,COC(=O)C(=O)C1=C(C=CC=C1)Cl C1=CC(=C(C=C1)Cl)C(C(=O)[O-])NCC2=C(CC=O)SC=C2 TP_Clp_11 0.13999999999999999 bt0063 2 0.2 C1=CC(=C(C=C1)Cl)C(C(=O)[O-])N2CCC3=C(C=CS3)C2 C1=CC(=C(C=C1)Cl)C(C(=O)[O-])NCCC2=C(C=CS2)C=O TP_Clp_12 0.13999999999999999 bt0063,bt0024 2 0.2 C1=CC(=C(C=C1)Cl)C(C(=O)[O-])N2CCC3=C(C=CS3)C2,COC(=O)C(C1=C(C=CC=C1)Cl)NCCC2=C(C=CS2)C=O C1=CC(=C(C=C1)Cl)C(C(=O)[O-])N2CCC3=C(C=CS3=O)C2 TP_Clp_13 0.13999999999999999 bt0162 2 0.2 C1=CC(=C(C=C1)Cl)C(C(=O)[O-])N2CCC3=C(C=CS3)C2 N TP_Clp_14 0.10800000000000001 bt0063 3 0.5 C(CN)C1=C(C=CS1)C=O C(C=O)C1=C(C=CS1)C=O TP_Clp_15 0.10800000000000001 bt0063 3 0.5 C(CN)C1=C(C=CS1)C=O COC(=O)C(C1=C(C=CC=C1)Cl)N2CCC3=C(C=CS3=O)C2 TP_Clp_16 0.1 bt0162 1 0.1 COC(=O)C(C1=CC=CC=C1Cl)N2CCC3=C(C2)C=CS3 C1CNCC2=C1S(=O)C=C2 TP_Clp_17 0.09 bt0162 2 0.44999999999999996 C1CNCC2=C1SC=C2 C(C=O)C1=C(C=CS1=O)CN TP_Clp_18 0.09 bt0063 3 0.3 C1CNCC2=C1S(=O)C=C2 C(CN)C1=C(C=CS1=O)C=O TP_Clp_19 0.09 bt0063 3 0.3 C1CNCC2=C1S(=O)C=C2 C(CN)C1=C(C=CS1)C(=O)[O-] TP_Clp_20 0.07200000000000001 bt0003 3 0.4 C(CN)C1=C(C=CS1)C=O C1=CC(=C(C=C1)Cl)CN2CCC3=C(C=CS3)C2 TP_Clp_21 0.06999999999999999 bt0051 2 0.1 C1=CC(=C(C=C1)Cl)C(C(=O)[O-])N2CCC3=C(C=CS3)C2 C(C=O)C1=C(C=CS1=O)C=O TP_Clp_22 0.063 bt0063,bt0063 4 0.25 C(C=O)C1=C(C=CS1=O)CN,C(CN)C1=C(C=CS1=O)C=O COC(=O)C(C1=C(C=CC=C1)Cl)NCCC2=C(C=CS2)C(=O)[O-] TP_Clp_23 0.06 bt0003 2 0.3 COC(=O)C(C1=C(C=CC=C1)Cl)NCCC2=C(C=CS2)C=O C1=CSC(=C1CN)CC(=O)[O-] TP_Clp_24 0.054000000000000006 bt0003 3 0.3 C(C=O)C1=C(C=CS1)CN C1=CC(=C(C=C1)Cl)C(C(=O)[O-])NCCC2=C(C=CS2)C(=O)[O-] TP_Clp_25 0.041999999999999996 bt0003 3 0.3 C1=CC(=C(C=C1)Cl)C(C(=O)[O-])NCCC2=C(C=CS2)C=O C1=CSC2=C1CNCC2O TP_Clp_26 0.04000000000000001 bt0242 2 0.2 C1CNCC2=C1SC=C2 C1=CC(=C(C=C1)Cl)CN2CCC3=C(C=CS3=O)C2 TP_Clp_27 0.0385 bt0162 3 0.1 C1=CC(=C(C=C1)Cl)CN2CCC3=C(C=CS3)C2 C(C=O)C1=C(C=CS1)C(=O)[O-] TP_Clp_28 0.036000000000000004 bt0063 4 0.3 C(CN)C1=C(C=CS1)C(=O)[O-] C(CN)C1=C(C=CS1=O)C(=O)[O-] TP_Clp_29 0.036 bt0003 4 0.4 C(CN)C1=C(C=CS1=O)C=O C1=CSC(=C1C=O)CC(=O)[O-] TP_Clp_30 0.032400000000000005 bt0003 4 0.3 C(C=O)C1=C(C=CS1)C=O C1=CC(=C(C=C1)Cl)C=O TP_Clp_31 0.027999999999999997 bt0051,bt0063 3 0.2 C1=CC(=C(C=C1)Cl)C(=O)C(=O)[O-],C1=CC(=C(C=C1)Cl)CN2CCC3=C(C=CS3)C2 C1=CC(=C(C=C1)Cl)CNCC2=C(CC=O)SC=C2 TP_Clp_32 0.027999999999999997 bt0051,bt0063 3 0.2 C1=CC(=C(C=C1)Cl)C(C(=O)[O-])NCC2=C(CC=O)SC=C2,C1=CC(=C(C=C1)Cl)CN2CCC3=C(C=CS3)C2 C1=CC(=C(C=C1)Cl)CNCCC2=C(C=CS2)C=O TP_Clp_33 0.027999999999999997 bt0051,bt0063 3 0.2 C1=CC(=C(C=C1)Cl)C(C(=O)[O-])NCCC2=C(C=CS2)C=O,C1=CC(=C(C=C1)Cl)CN2CCC3=C(C=CS3)C2 C1=CC(=C(C=C1)Cl)C(C(=O)[O-])NCCC2=C(C=CS2=O)C=O TP_Clp_34 0.027999999999999997 bt0063 3 0.1 C1=CC(=C(C=C1)Cl)C(C(=O)[O-])N2CCC3=C(C=CS3=O)C2 C1=CC(=C(C=C1)Cl)C(C(=O)[O-])NCC2=C(CC=O)S(=O)C=C2 TP_Clp_35 0.027999999999999997 bt0063 3 0.1 C1=CC(=C(C=C1)Cl)C(C(=O)[O-])N2CCC3=C(C=CS3=O)C2 C1=CC(=C(C=C1)Cl)C(=O)[O-] TP_Clp_36 0.027999999999999997 bt0003 4 1.0 C1=CC(=C(C=C1)Cl)C=O C1=CS(=O)C(=C1CN)CC(=O)[O-] TP_Clp_37 0.027 bt0003 4 0.3 C(C=O)C1=C(C=CS1=O)CN C(C=O)C1=C(C=CS1=O)C(=O)[O-] TP_Clp_38 0.021599999999999998 bt0063 5 0.3 C(CN)C1=C(C=CS1=O)C(=O)[O-] COC(=O)C(C1=C(C=CC=C1)Cl)NCCC2=C(C=CS2=O)C=O TP_Clp_39 0.020000000000000004 bt0162,bt0063 2 0.1 COC(=O)C(C1=C(C=CC=C1)Cl)NCCC2=C(C=CS2)C=O,COC(=O)C(C1=C(C=CC=C1)Cl)N2CCC3=C(C=CS3=O)C2 COC(=O)C(C1=C(C=CC=C1)Cl)NCC2=C(CC=O)S(=O)C=C2 TP_Clp_40 0.020000000000000004 bt0162,bt0063 2 0.1 COC(=O)C(C1=C(C=CC=C1)Cl)NCC2=C(CC=O)SC=C2,COC(=O)C(C1=C(C=CC=C1)Cl)N2CCC3=C(C=CS3=O)C2 COC(=O)C(C1=C(C=CC=C1)Cl)NCC2=C(CC(=O)[O-])SC=C2 TP_Clp_41 0.020000000000000004 bt0003 2 0.1 COC(=O)C(C1=C(C=CC=C1)Cl)NCC2=C(CC=O)SC=C2 C1=CS(=O)C(=C1C=O)CC(=O)[O-] TP_Clp_42 0.0189 bt0003 5 0.3 C(C=O)C1=C(C=CS1=O)C=O C1=CSC(=C1CN)C(C=O)O TP_Clp_43 0.018000000000000002 bt0242 3 0.1 C(C=O)C1=C(C=CS1)CN C1=CSC(=C1C=O)C(CN)O TP_Clp_44 0.018000000000000002 bt0242 3 0.1 C(CN)C1=C(C=CS1)C=O C1=CC(=C(C=C1)Cl)CN TP_Clp_45 0.0168 bt0063 4 0.6 C1=CC(=C(C=C1)Cl)CNCC2=C(CC=O)SC=C2 C1=CC=C(C=C1)C(=O)[O-] TP_Clp_46 0.0168 bt0029 5 0.6 C1=CC(=C(C=C1)Cl)C(=O)[O-] C1=CC(=C(C=C1)Cl)CNCCC2=C(C=CS2=O)C=O TP_Clp_47 0.0154 bt0063 4 0.4 C1=CC(=C(C=C1)Cl)CN2CCC3=C(C=CS3=O)C2 C1=CC(=C(C=C1)Cl)CNCC2=C(CC=O)S(=O)C=C2 TP_Clp_48 0.0154 bt0063 4 0.4 C1=CC(=C(C=C1)Cl)CN2CCC3=C(C=CS3=O)C2 C1=CC(=C(C=C1)Cl)CN2CC3=C(C(C2)O)SC=C3 TP_Clp_49 0.013999999999999999 bt0242 3 0.2 C1=CC(=C(C=C1)Cl)CN2CCC3=C(C=CS3)C2 C1=CC(=C(C=C1)Cl)C(C(=O)[O-])NCC2=C(CC(=O)[O-])SC=C2 TP_Clp_50 0.013999999999999999 bt0003 3 0.1 C1=CC(=C(C=C1)Cl)C(C(=O)[O-])NCC2=C(CC=O)SC=C2 /// Pathway name: Clt, Pathway id: https://envipath.org/package/da267d94-4545-4e2a-85ed-7ff03fa93655/pathway/59104cfa-2d71-428f-955f-18e6e9c1eada SMILES name combined_probability rules generation probability parent C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3Cl)N4C=CN=C4 Clt 1 0 1 C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)N4C=CN=C4 TP_Clt_1 0.4 bt0029 1 0.4 C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3Cl)N4C=CN=C4 /// Pathway name: Dap, Pathway id: https://envipath.org/package/da267d94-4545-4e2a-85ed-7ff03fa93655/pathway/fef676f4-2349-4f32-9d60-6bb2b3dd03eb SMILES name combined_probability rules generation probability parent CCOC1=CC=C(C=C1)CC2=C(C=CC(=C2)C3C(C(C(C(O3)CO)O)O)O)Cl Dap 1 0 1 CC=O TP_Dap_1 0.3 bt0023 1 0.3 CCOC1=CC=C(C=C1)CC2=C(C=CC(=C2)C3C(C(C(C(O3)CO)O)O)O)Cl C1=C(C=CC(=C1)O)CC2=CC(=CC=C2Cl)C3C(C(C(C(CO)O3)O)O)O TP_Dap_2 0.3 bt0023 1 0.3 CCOC1=CC=C(C=C1)CC2=C(C=CC(=C2)C3C(C(C(C(O3)CO)O)O)O)Cl CCOC1=CC=C(C=C1)CC2=CC(=CC=C2Cl)C(C(C(C(C(=O)CO)O)O)O)O TP_Dap_3 0.3 bt0023 1 0.3 CCOC1=CC=C(C=C1)CC2=C(C=CC(=C2)C3C(C(C(C(O3)CO)O)O)O)Cl CCOC1=CC=C(C=C1)CC2=CC(=CC=C2Cl)C(=O)C(C(C(C(CO)O)O)O)O TP_Dap_4 0.3 bt0023 1 0.3 CCOC1=CC=C(C=C1)CC2=C(C=CC(=C2)C3C(C(C(C(O3)CO)O)O)O)Cl CC(=O)[O-] TP_Dap_5 0.15 bt0003 2 0.5 CC=O C1=CC(=CC(=C1)CC2=CC=C(C=C2)O)C3C(C(C(C(CO)O3)O)O)O TP_Dap_6 0.15 bt0029 2 0.5 C1=C(C=CC(=C1)O)CC2=CC(=CC=C2Cl)C3C(C(C(C(CO)O3)O)O)O CCOC1=CC=C(C=C1)CC2=CC(=CC=C2Cl)C3C(C(C(C(C=O)O3)O)O)O TP_Dap_7 0.1 bt0001 1 0.1 CCOC1=CC=C(C=C1)CC2=C(C=CC(=C2)C3C(C(C(C(O3)CO)O)O)O)Cl C1=C(C=CC(=C1)O)CC2=CC(=CC=C2Cl)C(C(C(C(C(=O)CO)O)O)O)O TP_Dap_8 0.09 bt0023,bt0023 2 0.3 C1=C(C=CC(=C1)O)CC2=CC(=CC=C2Cl)C3C(C(C(C(CO)O3)O)O)O,CCOC1=CC=C(C=C1)CC2=CC(=CC=C2Cl)C(C(C(C(C(=O)CO)O)O)O)O C1=C(C=CC(=C1)O)CC2=CC(=CC=C2Cl)C(=O)C(C(C(C(CO)O)O)O)O TP_Dap_9 0.09 bt0023,bt0023 2 0.3 C1=C(C=CC(=C1)O)CC2=CC(=CC=C2Cl)C3C(C(C(C(CO)O3)O)O)O,CCOC1=CC=C(C=C1)CC2=CC(=CC=C2Cl)C(=O)C(C(C(C(CO)O)O)O)O C1=CC(=CC(=C1)CC2=CC=C(C=C2)O)C(C(C(C(C(=O)CO)O)O)O)O TP_Dap_10 0.045 bt0029 3 0.5 C1=C(C=CC(=C1)O)CC2=CC(=CC=C2Cl)C(C(C(C(C(=O)CO)O)O)O)O C1=CC(=CC(=C1)CC2=CC=C(C=C2)O)C(=O)C(C(C(C(CO)O)O)O)O TP_Dap_11 0.045 bt0029 3 0.5 C1=C(C=CC(=C1)O)CC2=CC(=CC=C2Cl)C(=O)C(C(C(C(CO)O)O)O)O C1=C(C=CC(=C1)O)CC2=CC(=CC=C2Cl)C3C(C(C(C(C=O)O3)O)O)O TP_Dap_12 0.04000000000000001 bt0023 2 0.4 CCOC1=CC=C(C=C1)CC2=CC(=CC=C2Cl)C3C(C(C(C(C=O)O3)O)O)O CCOC1=CC=C(C=C1)CC2=CC(=CC=C2Cl)C(C(C(C(C(=O)C=O)O)O)O)O TP_Dap_13 0.04000000000000001 bt0023 2 0.1 CCOC1=CC=C(C=C1)CC2=CC(=CC=C2Cl)C3C(C(C(C(C=O)O3)O)O)O CCOC1=CC=C(C=C1)CC2=CC(=CC=C2Cl)C(=O)C(C(C(C(C=O)O)O)O)O TP_Dap_14 0.04000000000000001 bt0023 2 0.1 CCOC1=CC=C(C=C1)CC2=CC(=CC=C2Cl)C3C(C(C(C(C=O)O3)O)O)O CCOC1=CC=C(C=C1)CC2=CC(=CC=C2Cl)C3C(C(C(C(C(=O)[O-])O3)O)O)O TP_Dap_15 0.04000000000000001 bt0003 2 0.4 CCOC1=CC=C(C=C1)CC2=CC(=CC=C2Cl)C3C(C(C(C(C=O)O3)O)O)O C1=CC(=CC(=C1)CC2=CC=C(C=C2)O)C3C(C(C(C(C=O)O3)O)O)O TP_Dap_16 0.020000000000000004 bt0029 3 0.5 C1=C(C=CC(=C1)O)CC2=CC(=CC=C2Cl)C3C(C(C(C(C=O)O3)O)O)O C1=C(C=CC(=C1)O)CC2=CC(=CC=C2Cl)C3C(C(C(C(C(=O)[O-])O3)O)O)O TP_Dap_17 0.020000000000000004 bt0023 3 0.4 CCOC1=CC=C(C=C1)CC2=CC(=CC=C2Cl)C3C(C(C(C(C(=O)[O-])O3)O)O)O CCOC1=CC=C(C=C1)CC2=CC(=CC=C2Cl)C(C(C(C(C(=O)C(=O)[O-])O)O)O)O TP_Dap_18 0.020000000000000004 bt0023 3 0.3 CCOC1=CC=C(C=C1)CC2=CC(=CC=C2Cl)C3C(C(C(C(C(=O)[O-])O3)O)O)O CCOC1=CC=C(C=C1)CC2=CC(=CC=C2Cl)C(=O)C(C(C(C(C(=O)[O-])O)O)O)O TP_Dap_19 0.020000000000000004 bt0023 3 0.3 CCOC1=CC=C(C=C1)CC2=CC(=CC=C2Cl)C3C(C(C(C(C(=O)[O-])O3)O)O)O C(C(=O)C(=O)[O-])O TP_Dap_20 0.018000000000000006 bt0352 4 0.9 CCOC1=CC=C(C=C1)CC2=CC(=CC=C2Cl)C(C(C(C(C(=O)C(=O)[O-])O)O)O)O CCOC1=CC=C(C=C1)CC2=CC(=CC=C2Cl)C(C(C=O)O)O TP_Dap_21 0.018000000000000006 bt0352 4 0.9 CCOC1=CC=C(C=C1)CC2=CC(=CC=C2Cl)C(C(C(C(C(=O)C(=O)[O-])O)O)O)O CCOC1=CC=C(C=C1)CC2=CC(=CC=C2Cl)C(C(C(=O)[O-])O)O TP_Dap_22 0.018000000000000006 bt0352,bt0003 4 0.9 CCOC1=CC=C(C=C1)CC2=CC(=CC=C2Cl)C(C(C(C(C(=O)C(=O)[O-])O)O)O)O,CCOC1=CC=C(C=C1)CC2=CC(=CC=C2Cl)C(C(C=O)O)O C1=C(C=CC(=C1)O)CC2=CC(=CC=C2Cl)C(C(C(C(C(=O)C=O)O)O)O)O TP_Dap_23 0.016000000000000004 bt0023 3 0.3 CCOC1=CC=C(C=C1)CC2=CC(=CC=C2Cl)C(C(C(C(C(=O)C=O)O)O)O)O C1=C(C=CC(=C1)O)CC2=CC(=CC=C2Cl)C(=O)C(C(C(C(C=O)O)O)O)O TP_Dap_24 0.016000000000000004 bt0023 3 0.3 CCOC1=CC=C(C=C1)CC2=CC(=CC=C2Cl)C(=O)C(C(C(C(C=O)O)O)O)O C1=CC(=CC(=C1)CC2=CC=C(C=C2)O)C3C(C(C(C(C(=O)[O-])O3)O)O)O TP_Dap_25 0.010000000000000002 bt0029 4 0.3 C1=C(C=CC(=C1)O)CC2=CC(=CC=C2Cl)C3C(C(C(C(C(=O)[O-])O3)O)O)O C1=C(C=CC(=C1)O)CC2=CC(=CC=C2Cl)C(C(C(C(C(=O)C(=O)[O-])O)O)O)O TP_Dap_26 0.010000000000000002 bt0023 4 0.4 CCOC1=CC=C(C=C1)CC2=CC(=CC=C2Cl)C(C(C(C(C(=O)C(=O)[O-])O)O)O)O C1=C(C=CC(=C1)O)CC2=CC(=CC=C2Cl)C(=O)C(C(C(C(C(=O)[O-])O)O)O)O TP_Dap_27 0.010000000000000002 bt0023 4 0.4 CCOC1=CC=C(C=C1)CC2=CC(=CC=C2Cl)C(=O)C(C(C(C(C(=O)[O-])O)O)O)O C1=C(C=CC(=C1)O)CC2=CC(=CC=C2Cl)C(C(C=O)O)O TP_Dap_28 0.009000000000000003 bt0352 5 0.4 C1=C(C=CC(=C1)O)CC2=CC(=CC=C2Cl)C(C(C(C(C(=O)C(=O)[O-])O)O)O)O C1=C(C=CC(=C1)O)CC2=CC(=CC=C2Cl)C(C(C(=O)[O-])O)O TP_Dap_29 0.009000000000000003 bt0023,bt0352,bt0003 5 0.5 CCOC1=CC=C(C=C1)CC2=CC(=CC=C2Cl)C(C(C(=O)[O-])O)O,C1=C(C=CC(=C1)O)CC2=CC(=CC=C2Cl)C(C(C(C(C(=O)C(=O)[O-])O)O)O)O,C1=C(C=CC(=C1)O)CC2=CC(=CC=C2Cl)C(C(C=O)O)O C1=CC(=CC(=C1)CC2=CC=C(C=C2)O)C(C(C(C(C(=O)C=O)O)O)O)O TP_Dap_30 0.008000000000000002 bt0029 4 0.5 C1=C(C=CC(=C1)O)CC2=CC(=CC=C2Cl)C(C(C(C(C(=O)C=O)O)O)O)O C1=CC(=CC(=C1)CC2=CC=C(C=C2)O)C(=O)C(C(C(C(C=O)O)O)O)O TP_Dap_31 0.008000000000000002 bt0029 4 0.5 C1=C(C=CC(=C1)O)CC2=CC(=CC=C2Cl)C(=O)C(C(C(C(C=O)O)O)O)O C1=CC(=CC(=C1)CC2=CC=C(C=C2)O)C(C(C(C(C(=O)C(=O)[O-])O)O)O)O TP_Dap_32 0.005000000000000001 bt0029 5 0.1 C1=C(C=CC(=C1)O)CC2=CC(=CC=C2Cl)C(C(C(C(C(=O)C(=O)[O-])O)O)O)O C1=CC(=CC(=C1)CC2=CC=C(C=C2)O)C(=O)C(C(C(C(C(=O)[O-])O)O)O)O TP_Dap_33 0.005000000000000001 bt0029 5 0.1 C1=C(C=CC(=C1)O)CC2=CC(=CC=C2Cl)C(=O)C(C(C(C(C(=O)[O-])O)O)O)O C1=C(C=CC(=C1)O)CC2=CC(=CC=C2Cl)C(C(C(C(C(=O)[O-])O)O)O)O TP_Dap_34 0.004500000000000001 bt0082 5 0.45 C1=C(C=CC(=C1)O)CC2=CC(=CC=C2Cl)C(C(C(C(C(=O)C(=O)[O-])O)O)O)O C1=CC(=CC(=C1)CC2=CC=C(C=C2)O)C(C(C=O)O)O TP_Dap_35 0.004500000000000001 bt0029,bt0352 6 0.5 C1=C(C=CC(=C1)O)CC2=CC(=CC=C2Cl)C(C(C=O)O)O,C1=CC(=CC(=C1)CC2=CC=C(C=C2)O)C(C(C(C(C(=O)C(=O)[O-])O)O)O)O C1=CC(=CC(=C1)CC2=CC=C(C=C2)O)C(C(C(=O)[O-])O)O TP_Dap_36 0.004500000000000001 bt0029,bt0352 6 0.5 C1=C(C=CC(=C1)O)CC2=CC(=CC=C2Cl)C(C(C(=O)[O-])O)O,C1=CC(=CC(=C1)CC2=CC=C(C=C2)O)C(C(C(C(C(=O)C(=O)[O-])O)O)O)O CCOC1=CC=C(C=C1)CC2=CC=CC(=C2)C3C(C(C(C(C(=O)[O-])O3)O)O)O TP_Dap_37 0.004000000000000001 bt0029 3 0.1 CCOC1=CC=C(C=C1)CC2=CC(=CC=C2Cl)C3C(C(C(C(C(=O)[O-])O3)O)O)O CCOC1=CC=C(C=C1)CC2=CC(=CC=C2Cl)C(C(C(C(C(=O)[O-])O)O)O)O TP_Dap_38 0.004000000000000001 bt0082 4 0.2 CCOC1=CC=C(C=C1)CC2=CC(=CC=C2Cl)C(C(C(C(C(=O)C(=O)[O-])O)O)O)O C1=CC(=CC(=C1)CC2=CC=C(C=C2)O)C(C(C(C(C(=O)[O-])O)O)O)O TP_Dap_39 0.0022500000000000007 bt0082,bt0029 6 0.45 C1=CC(=CC(=C1)CC2=CC=C(C=C2)O)C(C(C(C(C(=O)C(=O)[O-])O)O)O)O,C1=C(C=CC(=C1)O)CC2=CC(=CC=C2Cl)C(C(C(C(C(=O)[O-])O)O)O)O CCOC1=CC=C(C=C1)CC2=CC=CC(=C2)C(C(C(C(C(=O)C(=O)[O-])O)O)O)O TP_Dap_40 0.0020000000000000005 bt0029 4 0.1 CCOC1=CC=C(C=C1)CC2=CC(=CC=C2Cl)C(C(C(C(C(=O)C(=O)[O-])O)O)O)O CCOC1=CC=C(C=C1)CC2=CC=CC(=C2)C(=O)C(C(C(C(C(=O)[O-])O)O)O)O TP_Dap_41 0.0020000000000000005 bt0029 4 0.1 CCOC1=CC=C(C=C1)CC2=CC(=CC=C2Cl)C(=O)C(C(C(C(C(=O)[O-])O)O)O)O CCOC1=CC=C(C=C1)CC2=CC=CC(=C2)C(C(C(=O)[O-])O)O TP_Dap_42 0.0018000000000000006 bt0029 5 0.1 CCOC1=CC=C(C=C1)CC2=CC(=CC=C2Cl)C(C(C(=O)[O-])O)O CCOC1=CC=C(C=C1)CC2=CC=CC(=C2)C(C(C=O)O)O TP_Dap_43 0.0018000000000000004 bt0352 5 0.9 CCOC1=CC=C(C=C1)CC2=CC=CC(=C2)C(C(C(C(C(=O)C(=O)[O-])O)O)O)O CCOC1=CC=C(C=C1)CC2=CC=CC(=C2)C(C(C(C(C(=O)[O-])O)O)O)O TP_Dap_44 0.00040000000000000013 bt0029,bt0082 5 0.1 CCOC1=CC=C(C=C1)CC2=CC(=CC=C2Cl)C(C(C(C(C(=O)[O-])O)O)O)O,CCOC1=CC=C(C=C1)CC2=CC=CC(=C2)C(C(C(C(C(=O)C(=O)[O-])O)O)O)O /// Pathway name: Das, Pathway id: https://envipath.org/package/da267d94-4545-4e2a-85ed-7ff03fa93655/pathway/b88ca4cc-2c0e-47dd-be68-77697466e383 SMILES name combined_probability rules generation probability parent CC1=C(C(=CC=C1)Cl)NC(=O)C2=CN=C(S2)NC3=CC(=NC(=N3)C)N4CCN(CC4)CCO Das 1 0 1 CC1=CC=CC(=C1NC(=O)C2=CN=C(NC3=NC(=NC(=C3)N4CCN(CC4)CCO)C)S2=O)Cl TP_Das_1 0.2 bt0162 1 0.2 CC1=C(C(=CC=C1)Cl)NC(=O)C2=CN=C(S2)NC3=CC(=NC(=N3)C)N4CCN(CC4)CCO CC1=C(C(=CC(=C1NC(=O)C2=CN=C(NC3=NC(=NC(=C3)N4CCN(CC4)CCO)C)S2)Cl)O)O TP_Das_2 0.2 bt0005 1 0.2 CC1=C(C(=CC=C1)Cl)NC(=O)C2=CN=C(S2)NC3=CC(=NC(=N3)C)N4CCN(CC4)CCO CC1=C(C(=C(C(=C1)O)O)Cl)NC(=O)C2=CN=C(NC3=NC(=NC(=C3)N4CCN(CC4)CCO)C)S2 TP_Das_3 0.2 bt0005 1 0.2 CC1=C(C(=CC=C1)Cl)NC(=O)C2=CN=C(S2)NC3=CC(=NC(=N3)C)N4CCN(CC4)CCO CC1=CC=CC(=C1N)Cl TP_Das_4 0.1 bt0067 1 0.1 CC1=C(C(=CC=C1)Cl)NC(=O)C2=CN=C(S2)NC3=CC(=NC(=N3)C)N4CCN(CC4)CCO CC1=NC(=CC(=N1)NC2=NC=C(C(=O)[O-])S2)N3CCN(CC3)CCO TP_Das_5 0.1 bt0067 1 0.1 CC1=C(C(=CC=C1)Cl)NC(=O)C2=CN=C(S2)NC3=CC(=NC(=N3)C)N4CCN(CC4)CCO C/C(=C(/C(=C\C(=O)[O-])/Cl)\NC(=O)C1=CN=C(NC2=NC(=NC(=C2)N3CCN(CC3)CCO)C)S1)/C(=O)[O-] TP_Das_6 0.06 bt0254 2 0.3 CC1=C(C(=CC(=C1NC(=O)C2=CN=C(NC3=NC(=NC(=C3)N4CCN(CC4)CCO)C)S2)Cl)O)O CC1=C(C(=CC(=C1NC(=O)C2=CN=C(NC3=NC(=NC(=C3)N4CCN(CC4)CCO)C)S2=O)Cl)O)O TP_Das_7 0.04000000000000001 bt0005 2 0.2 CC1=CC=CC(=C1NC(=O)C2=CN=C(NC3=NC(=NC(=C3)N4CCN(CC4)CCO)C)S2=O)Cl CC1=C(C(=C(C(=C1)O)O)Cl)NC(=O)C2=CN=C(NC3=NC(=NC(=C3)N4CCN(CC4)CCO)C)S2=O TP_Das_8 0.04000000000000001 bt0005 2 0.2 CC1=CC=CC(=C1NC(=O)C2=CN=C(NC3=NC(=NC(=C3)N4CCN(CC4)CCO)C)S2=O)Cl CC1=C(C=CC=C1)N TP_Das_9 0.020000000000000004 bt0029 2 0.2 CC1=CC=CC(=C1N)Cl CC1=NC(=CC(=N1)NC2=NC=C(C(=O)[O-])S2=O)N3CCN(CC3)CCO TP_Das_10 0.020000000000000004 bt0067 2 0.1 CC1=CC=CC(=C1NC(=O)C2=CN=C(NC3=NC(=NC(=C3)N4CCN(CC4)CCO)C)S2=O)Cl C/C(=C(/C(=C\C(=O)[O-])/Cl)\NC(=O)C1=CN=C(NC2=NC(=NC(=C2)N3CCN(CC3)CCO)C)S1=O)/C(=O)[O-] TP_Das_11 0.012000000000000002 bt0254 3 0.1 CC1=C(C(=CC(=C1NC(=O)C2=CN=C(NC3=NC(=NC(=C3)N4CCN(CC4)CCO)C)S2=O)Cl)O)O CC1=NC(=CC(=N1)NC2=NC=CS2)N3CCN(CC3)CCO TP_Das_12 0.010000000000000002 bt0051 2 0.1 CC1=NC(=CC(=N1)NC2=NC=C(C(=O)[O-])S2)N3CCN(CC3)CCO CC1=NC(=CC(=N1)NC2=NC=CS2)N3CCN(CC3)CC=O TP_Das_13 0.0030000000000000005 bt0001 3 0.3 CC1=NC(=CC(=N1)NC2=NC=CS2)N3CCN(CC3)CCO N TP_Das_14 0.0020000000000000005 bt0065 3 0.1 CC1=C(C=CC=C1)N C(=O)CO TP_Das_15 0.0020000000000000005 bt0063 3 0.1 CC1=NC(=CC(=N1)NC2=NC=C(C(=O)[O-])S2=O)N3CCN(CC3)CCO CC1=CC=CC(=C1O)O TP_Das_16 0.0020000000000000005 bt0065 3 0.1 CC1=C(C=CC=C1)N CC1=NC(=CC(=N1)NC2=NC=CS2=O)N3CCN(CC3)CCO TP_Das_17 0.0020000000000000005 bt0051 3 0.1 CC1=NC(=CC(=N1)NC2=NC=C(C(=O)[O-])S2=O)N3CCN(CC3)CCO CC1=NC(=CC(=N1)NC2=NC=C(C(=O)[O-])S2=O)N3CCNCC3 TP_Das_18 0.0020000000000000005 bt0063 3 0.1 CC1=NC(=CC(=N1)NC2=NC=C(C(=O)[O-])S2=O)N3CCN(CC3)CCO CC1=NC(=CC(=N1)NCCN(CC=O)CCO)NC2=NC=C(C(=O)[O-])S2=O TP_Das_19 0.0020000000000000005 bt0063 3 0.1 CC1=NC(=CC(=N1)NC2=NC=C(C(=O)[O-])S2=O)N3CCN(CC3)CCO CC1=NC(=CC(=N1)NC2=NC=C(C(=O)[O-])S2=O)N(CCNCCO)CC=O TP_Das_20 0.0020000000000000005 bt0063 3 0.1 CC1=NC(=CC(=N1)NC2=NC=C(C(=O)[O-])S2=O)N3CCN(CC3)CCO CC1=NC(=CC(=N1)NC2=NC=CS2=O)N3CCN(CC3)CC=O TP_Das_21 0.0012000000000000003 bt0162 4 0.4 CC1=NC(=CC(=N1)NC2=NC=CS2)N3CCN(CC3)CC=O CC1=NC(=CC(=N1)NC2=NC=CS2)N3CCNCC3 TP_Das_22 0.0010000000000000002 bt0063 3 0.1 CC1=NC(=CC(=N1)NC2=NC=CS2)N3CCN(CC3)CCO CC1=NC(=CC(=N1)NCCN(CC=O)CCO)NC2=NC=CS2 TP_Das_23 0.0010000000000000002 bt0063 3 0.1 CC1=NC(=CC(=N1)NC2=NC=CS2)N3CCN(CC3)CCO CC1=NC(=CC(=N1)NC2=NC=CS2)N(CCNCCO)CC=O TP_Das_24 0.0010000000000000002 bt0063 3 0.1 CC1=NC(=CC(=N1)NC2=NC=CS2)N3CCN(CC3)CCO C(=O)C=O TP_Das_25 0.0009000000000000001 bt0063 4 0.3 CC1=NC(=CC(=N1)NC2=NC=CS2)N3CCN(CC3)CC=O CC1=NC(=CC(=N1)NC2=NC=CS2)N(CCNCC=O)CC=O TP_Das_26 0.0009000000000000001 bt0063 4 0.3 CC1=NC(=CC(=N1)NC2=NC=CS2)N3CCN(CC3)CC=O CC1=NC(=CC(=N1)NCCN(CC=O)CC=O)NC2=NC=CS2 TP_Das_27 0.0009000000000000001 bt0063 4 0.3 CC1=NC(=CC(=N1)NC2=NC=CS2)N3CCN(CC3)CC=O CC1=NC(=CC(=N1)NC2=NC=CS2)N3CCN(CC3)CC(=O)[O-] TP_Das_28 0.0009000000000000001 bt0003 4 0.3 CC1=NC(=CC(=N1)NC2=NC=CS2)N3CCN(CC3)CC=O C(C(=O)[O-])O TP_Das_29 0.0008000000000000003 bt0003 4 0.4 C(=O)CO CC1=NC(=CC(=N1)NC2=NC=C(C(=O)[O-])S2=O)N(CCNCCO)CC(=O)[O-] TP_Das_30 0.0006000000000000002 bt0003 4 0.3 CC1=NC(=CC(=N1)NC2=NC=C(C(=O)[O-])S2=O)N(CCNCCO)CC=O CC1=NC(=CC(=N1)NC2=NC=CS2=O)N3CCNCC3 TP_Das_31 0.00045000000000000004 bt0162 4 0.1 CC1=NC(=CC(=N1)NC2=NC=CS2)N3CCNCC3 CC1=NC(=CC(=N1)NCCNCC=O)NC2=NC=C(C(=O)[O-])S2=O TP_Das_32 0.00040000000000000013 bt0063 4 0.2 CC1=NC(=CC(=N1)NC2=NC=C(C(=O)[O-])S2=O)N3CCNCC3 CC1=NC(=CC(=N1)NC2=NC=C(C(=O)[O-])S2=O)N(CCN)CC=O TP_Das_33 0.00040000000000000013 bt0063 4 0.2 CC1=NC(=CC(=N1)NC2=NC=C(C(=O)[O-])S2=O)N3CCNCC3 CC1=NC(=CC(=N1)NCCN(CCO)CC(=O)[O-])NC2=NC=C(C(=O)[O-])S2=O TP_Das_34 0.00040000000000000013 bt0003 4 0.2 CC1=NC(=CC(=N1)NCCN(CC=O)CCO)NC2=NC=C(C(=O)[O-])S2=O CC1=NC(=CC(=N1)NC2=NC=CS2=O)N(CCNCC=O)CC=O TP_Das_35 0.0003600000000000001 bt0063 5 0.3 CC1=NC(=CC(=N1)NC2=NC=CS2=O)N3CCN(CC3)CC=O CC1=NC(=CC(=N1)NCCN(CC=O)CC=O)NC2=NC=CS2=O TP_Das_36 0.0003600000000000001 bt0063 5 0.3 CC1=NC(=CC(=N1)NC2=NC=CS2=O)N3CCN(CC3)CC=O CC1=NC(=CC(=N1)NC2=NC=CS2=O)N3CCN(CC3)CC(=O)[O-] TP_Das_37 0.0003600000000000001 bt0003 5 0.3 CC1=NC(=CC(=N1)NC2=NC=CS2=O)N3CCN(CC3)CC=O CC1=NC(=CC(=N1)NCCNCC=O)NC2=NC=CS2 TP_Das_38 0.0003000000000000001 bt0063 4 0.3 CC1=NC(=CC(=N1)NC2=NC=CS2)N3CCNCC3 CC1=NC(=CC(=N1)NC2=NC=CS2)N(CCN)CC=O TP_Das_39 0.0003000000000000001 bt0063 4 0.3 CC1=NC(=CC(=N1)NC2=NC=CS2)N3CCNCC3 CC1=NC(=CC(=N1)NCCN(CCO)CC(=O)[O-])NC2=NC=CS2 TP_Das_40 0.0003000000000000001 bt0003 4 0.3 CC1=NC(=CC(=N1)NCCN(CC=O)CCO)NC2=NC=CS2 CC1=NC(=CC(=N1)NC2=NC=CS2)N(CCNCCO)CC(=O)[O-] TP_Das_41 0.0003000000000000001 bt0003 4 0.3 CC1=NC(=CC(=N1)NC2=NC=CS2)N(CCNCCO)CC=O C(=O)C(=O)[O-] TP_Das_42 0.00027 bt0003 5 0.3 C(=O)C=O CC1=NC(=CC(=N1)NC2=NC=CS2)N(CCNCC=O)CC(=O)[O-] TP_Das_43 0.00027 bt0003 5 0.3 CC1=NC(=CC(=N1)NC2=NC=CS2)N(CCNCC=O)CC=O CC1=NC(=CC(=N1)NC2=NC=CS2)N(CCNCC(=O)[O-])CC=O TP_Das_44 0.00027 bt0003 5 0.3 CC1=NC(=CC(=N1)NC2=NC=CS2)N(CCNCC=O)CC=O CC1=NC(=CC(=N1)NCCN(CC=O)CC(=O)[O-])NC2=NC=CS2 TP_Das_45 0.00027 bt0003 5 0.3 CC1=NC(=CC(=N1)NCCN(CC=O)CC=O)NC2=NC=CS2 C(CO)N TP_Das_46 0.00020000000000000006 bt0063 4 0.1 CC1=NC(=CC(=N1)NC2=NC=C(C(=O)[O-])S2=O)N(CCNCCO)CC=O C(C=O)NCCO TP_Das_47 0.00020000000000000006 bt0063,bt0063 4 0.1 CC1=NC(=CC(=N1)NCCN(CC=O)CCO)NC2=NC=C(C(=O)[O-])S2=O,CC1=NC(=CC(=N1)NC2=NC=C(C(=O)[O-])S2=O)N(CCNCCO)CC=O C(C=O)N(CC=O)CCO TP_Das_48 0.00020000000000000006 bt0063 4 0.1 CC1=NC(=CC(=N1)NCCN(CC=O)CCO)NC2=NC=C(C(=O)[O-])S2=O CC1=NC(=CC(=N1)N)NC2=NC=C(C(=O)[O-])S2=O TP_Das_49 0.00020000000000000006 bt0063 4 0.1 CC1=NC(=CC(=N1)NCCN(CC=O)CCO)NC2=NC=C(C(=O)[O-])S2=O CC1=NC(=CC(=N1)NC2=NC=CS2=O)N(CCNCCO)CC=O TP_Das_50 0.00020000000000000006 bt0063 4 0.1 CC1=NC(=CC(=N1)NC2=NC=CS2=O)N3CCN(CC3)CCO /// Pathway name: Die, Pathway id: https://envipath.org/package/da267d94-4545-4e2a-85ed-7ff03fa93655/pathway/449927e4-b614-4304-aac3-0b93d6a96ddb SMILES name combined_probability rules generation probability parent CC12CCC3=C4CCC(=O)C=C4CCC3C1CCC2(CC#N)O Die 1 0 1 CC12CCC3=C4CCC(=O)C=C4CCC3C2CCC1(CC(=O)[O-])O TP_Die_1 0.3 bt0030 1 0.3 CC12CCC3=C4CCC(=O)C=C4CCC3C1CCC2(CC#N)O CC(=O)[O-] TP_Die_2 0.09000000000000001 bt0427 2 0.30000000000000004 CC12CCC3=C4CCC(=O)C=C4CCC3C2CCC1(CC(=O)[O-])O CC12CCC3=C4CCC(=O)C=C4CCC3C2CCC1=O TP_Die_3 0.09000000000000001 bt0427 2 0.30000000000000004 CC12CCC3=C4CCC(=O)C=C4CCC3C2CCC1(CC(=O)[O-])O /// Pathway name: Dol, Pathway id: https://envipath.org/package/da267d94-4545-4e2a-85ed-7ff03fa93655/pathway/8c7b8b2a-910e-40d2-9de7-32b40301deef SMILES name combined_probability rules generation probability parent CC1CCOC2N1C(=O)C3=C(C(=O)C(=CN3C2)C(=O)NCC4=C(C=C(C=C4)F)F)O Dol 1 0 1 CC1CCOC2CN(/C=C(/C(=O)C(=O)[O-])\C(=O)NCC3=CC=C(C=C3F)F)C(=O)C(=O)N12 TP_Dol_1 0.3 bt0377 1 0.3 CC1CCOC2N1C(=O)C3=C(C(=O)C(=CN3C2)C(=O)NCC4=C(C=C(C=C4)F)F)O C1=C(CN)C(=CC(=C1)F)F TP_Dol_2 0.1 bt0067 1 0.1 CC1CCOC2N1C(=O)C3=C(C(=O)C(=CN3C2)C(=O)NCC4=C(C=C(C=C4)F)F)O CC1CCOC2CN3C=C(C(=O)C(=C3C(=O)N12)O)C(=O)[O-] TP_Dol_3 0.1 bt0067 1 0.1 CC1CCOC2N1C(=O)C3=C(C(=O)C(=CN3C2)C(=O)NCC4=C(C=C(C=C4)F)F)O CC1CCOC(C=O)N1C(=O)C2=C(C(=O)C(=CN2)C(=O)NCC3=CC=C(C=C3F)F)O TP_Dol_4 0.1 bt0063 1 0.1 CC1CCOC2N1C(=O)C3=C(C(=O)C(=CN3C2)C(=O)NCC4=C(C=C(C=C4)F)F)O CC1CCOC(CN2C=C(C(=O)C(=C2C(=O)[O-])O)C(=O)NCC3=CC=C(C=C3F)F)N1 TP_Dol_5 0.1 bt0430 1 0.1 CC1CCOC2N1C(=O)C3=C(C(=O)C(=CN3C2)C(=O)NCC4=C(C=C(C=C4)F)F)O CC1CCOC2CN(/C=C(/C(=O)C(=O)[O-])\C(=O)[O-])C(=O)C(=O)N12 TP_Dol_6 0.06 bt0067 2 0.2 CC1CCOC2CN(/C=C(/C(=O)C(=O)[O-])\C(=O)NCC3=CC=C(C=C3F)F)C(=O)C(=O)N12 N TP_Dol_7 0.05 bt0063 2 0.5 C1=C(CN)C(=CC(=C1)F)F C1=C(C=O)C(=CC(=C1)F)F TP_Dol_8 0.05 bt0063 2 0.5 C1=C(CN)C(=CC(=C1)F)F C1=C(C=C(C(=C1)C(=O)[O-])F)F TP_Dol_9 0.05 bt0003 3 1.0 C1=C(C=O)C(=CC(=C1)F)F CC1CCOC(C(=O)[O-])N1C(=O)C2=C(C(=O)C(=CN2)C(=O)NCC3=CC=C(C=C3F)F)O TP_Dol_10 0.04000000000000001 bt0003 2 0.4 CC1CCOC(C=O)N1C(=O)C2=C(C(=O)C(=CN2)C(=O)NCC3=CC=C(C=C3F)F)O CC1CCOC(CN(/C=C(/C(=O)C(=O)[O-])\C(=O)NCC2=CC=C(C=C2F)F)C(=O)C(=O)[O-])N1 TP_Dol_11 0.04000000000000001 bt0377 2 0.1 CC1CCOC(CN2C=C(C(=O)C(=C2C(=O)[O-])O)C(=O)NCC3=CC=C(C=C3F)F)N1 CC1CCOC(CN2C=C(C(=O)C(=C2C(=O)[O-])O)C(=O)[O-])N1 TP_Dol_12 0.03 bt0430 2 0.3 CC1CCOC2CN3C=C(C(=O)C(=C3C(=O)N12)O)C(=O)[O-] CC1CCOC(CN/C=C(/C(=O)C(=O)[O-])\C(=O)NCC2=CC=C(C=C2F)F)N1C(=O)C(=O)[O-] TP_Dol_13 0.03 bt0430 2 0.1 CC1CCOC2CN(/C=C(/C(=O)C(=O)[O-])\C(=O)NCC3=CC=C(C=C3F)F)C(=O)C(=O)N12 CC1CCOC(C=O)N1C(=O)C2=C(C(=O)C(=CN2)C(=O)[O-])O TP_Dol_14 0.020000000000000004 bt0063 2 0.2 CC1CCOC2CN3C=C(C(=O)C(=C3C(=O)N12)O)C(=O)[O-] CC1CCOC(C(=O)[O-])N1C(=O)C2=C(C(=O)C(=CN2)C(=O)[O-])O TP_Dol_15 0.020000000000000004 bt0003 3 0.1 CC1CCOC(C=O)N1C(=O)C2=C(C(=O)C(=CN2)C(=O)[O-])O CC1CCOC2CN(/C=C/C(=O)C(=O)[O-])C(=O)C(=O)N12 TP_Dol_16 0.018 bt0051 3 0.3 CC1CCOC2CN(/C=C(/C(=O)C(=O)[O-])\C(=O)[O-])C(=O)C(=O)N12 CC1CCOC(CN(/C=C(/C(=O)C(=O)[O-])\C(=O)[O-])C(=O)C(=O)[O-])N1 TP_Dol_17 0.012 bt0377 3 0.1 CC1CCOC(CN2C=C(C(=O)C(=C2C(=O)[O-])O)C(=O)[O-])N1 CC1CCOC(C=O)N1 TP_Dol_18 0.010000000000000002 bt0430,bt0063 2 0.1 CC1CCOC(C=O)N1C(=O)C2=C(C(=O)C(=CN2)C(=O)NCC3=CC=C(C=C3F)F)O,CC1CCOC(CN2C=C(C(=O)C(=C2C(=O)[O-])O)C(=O)NCC3=CC=C(C=C3F)F)N1 C1=C(CNC(=O)C2=CNC(=C(C2=O)O)C(=O)[O-])C(=CC(=C1)F)F TP_Dol_19 0.010000000000000002 bt0430,bt0063 2 0.1 CC1CCOC(C=O)N1C(=O)C2=C(C(=O)C(=CN2)C(=O)NCC3=CC=C(C=C3F)F)O,CC1CCOC(CN2C=C(C(=O)C(=C2C(=O)[O-])O)C(=O)NCC3=CC=C(C=C3F)F)N1 CC1CC(O)OC(C=O)N1C(=O)C2=C(C(=O)C(=CN2)C(=O)NCC3=CC=C(C=C3F)F)O TP_Dol_20 0.010000000000000002 bt0073 2 0.1 CC1CCOC(C=O)N1C(=O)C2=C(C(=O)C(=CN2)C(=O)NCC3=CC=C(C=C3F)F)O CC(=O)CCOC(CN1C=C(C(=O)C(=C1C(=O)[O-])O)C(=O)NCC2=CC=C(C=C2F)F)N TP_Dol_21 0.010000000000000002 bt0063 2 0.1 CC1CCOC(CN2C=C(C(=O)C(=C2C(=O)[O-])O)C(=O)NCC3=CC=C(C=C3F)F)N1 CC(CCOC(=O)CN1C=C(C(=O)C(=C1C(=O)[O-])O)C(=O)NCC2=CC=C(C=C2F)F)N TP_Dol_22 0.010000000000000002 bt0063 2 0.1 CC1CCOC(CN2C=C(C(=O)C(=C2C(=O)[O-])O)C(=O)NCC3=CC=C(C=C3F)F)N1 CC1CCOC(C(=O)[O-])N1 TP_Dol_23 0.007000000000000001 bt0003 3 0.1 CC1CCOC(C=O)N1 C1=C(C(=O)C(=C(C(=O)[O-])N1)O)C(=O)[O-] TP_Dol_24 0.006000000000000001 bt0430,bt0430 3 0.1 CC1CCOC(C=O)N1C(=O)C2=C(C(=O)C(=CN2)C(=O)[O-])O,CC1CCOC(C(=O)[O-])N1C(=O)C2=C(C(=O)C(=CN2)C(=O)[O-])O CC(CCOC(=O)CN1C=C(C(=O)C(=C1C(=O)[O-])O)C(=O)[O-])N TP_Dol_25 0.006000000000000001 bt0067 3 0.1 CC(CCOC(=O)CN1C=C(C(=O)C(=C1C(=O)[O-])O)C(=O)NCC2=CC=C(C=C2F)F)N CC1CCOC(CN/C=C(/C(=O)C(=O)[O-])\C(=O)[O-])N1C(=O)C(=O)[O-] TP_Dol_26 0.006 bt0430,bt0067 3 0.1 CC1CCOC2CN(/C=C(/C(=O)C(=O)[O-])\C(=O)[O-])C(=O)C(=O)N12,CC1CCOC(CN/C=C(/C(=O)C(=O)[O-])\C(=O)NCC2=CC=C(C=C2F)F)N1C(=O)C(=O)[O-] CC1CC(O)OC(CN/C=C(/C(=O)C(=O)[O-])\C(=O)NCC2=CC=C(C=C2F)F)N1C(=O)C(=O)[O-] TP_Dol_27 0.006 bt0073 3 0.2 CC1CCOC(CN/C=C(/C(=O)C(=O)[O-])\C(=O)NCC2=CC=C(C=C2F)F)N1C(=O)C(=O)[O-] CC(CCO)N TP_Dol_28 0.005000000000000001 bt0024 3 0.5 CC(CCOC(=O)CN1C=C(C(=O)C(=C1C(=O)[O-])O)C(=O)NCC2=CC=C(C=C2F)F)N C1=C(CNC(=O)C2=CN(CC(=O)[O-])C(=C(C2=O)O)C(=O)[O-])C(=CC(=C1)F)F TP_Dol_29 0.005000000000000001 bt0024 3 0.5 CC(CCOC(=O)CN1C=C(C(=O)C(=C1C(=O)[O-])O)C(=O)NCC2=CC=C(C=C2F)F)N C(=O)(C(=O)[O-])[O-] TP_Dol_30 0.004000000000000001 bt0430 3 0.1 CC1CCOC(CN(/C=C(/C(=O)C(=O)[O-])\C(=O)NCC2=CC=C(C=C2F)F)C(=O)C(=O)[O-])N1 CC1CCOC(CN/C=C(/C(=O)C(=O)[O-])\C(=O)NCC2=CC=C(C=C2F)F)N1 TP_Dol_31 0.004000000000000001 bt0430 3 0.1 CC1CCOC(CN(/C=C(/C(=O)C(=O)[O-])\C(=O)NCC2=CC=C(C=C2F)F)C(=O)C(=O)[O-])N1 CC1CC(O)OC(C(=O)[O-])N1C(=O)C2=C(C(=O)C(=CN2)C(=O)NCC3=CC=C(C=C3F)F)O TP_Dol_32 0.004000000000000001 bt0073 3 0.1 CC1CCOC(C(=O)[O-])N1C(=O)C2=C(C(=O)C(=CN2)C(=O)NCC3=CC=C(C=C3F)F)O CC1CCOC(CN(CC(C(=O)C(=O)[O-])(C(=O)NCC2=CC=C(C=C2F)F)O)C(=O)C(=O)[O-])N1 TP_Dol_33 0.004000000000000001 bt0021 3 0.1 CC1CCOC(CN(/C=C(/C(=O)C(=O)[O-])\C(=O)NCC2=CC=C(C=C2F)F)C(=O)C(=O)[O-])N1 CC1CCOC(CN(C(C(C(=O)C(=O)[O-])C(=O)NCC2=CC=C(C=C2F)F)O)C(=O)C(=O)[O-])N1 TP_Dol_34 0.004000000000000001 bt0021 3 0.1 CC1CCOC(CN(/C=C(/C(=O)C(=O)[O-])\C(=O)NCC2=CC=C(C=C2F)F)C(=O)C(=O)[O-])N1 CC(=O)CCOC(CN(/C=C(/C(=O)C(=O)[O-])\C(=O)NCC1=CC=C(C=C1F)F)C(=O)C(=O)[O-])N TP_Dol_35 0.004000000000000001 bt0377 3 0.4 CC(=O)CCOC(CN1C=C(C(=O)C(=C1C(=O)[O-])O)C(=O)NCC2=CC=C(C=C2F)F)N CC(CCOC(=O)CN(/C=C(/C(=O)C(=O)[O-])\C(=O)NCC1=CC=C(C=C1F)F)C(=O)C(=O)[O-])N TP_Dol_36 0.004000000000000001 bt0377 3 0.4 CC(CCOC(=O)CN1C=C(C(=O)C(=C1C(=O)[O-])O)C(=O)NCC2=CC=C(C=C2F)F)N CC1CC(O)OC(CN(/C=C(/C(=O)C(=O)[O-])\C(=O)NCC2=CC=C(C=C2F)F)C(=O)C(=O)[O-])N1 TP_Dol_37 0.004000000000000001 bt0073 3 0.1 CC1CCOC(CN(/C=C(/C(=O)C(=O)[O-])\C(=O)NCC2=CC=C(C=C2F)F)C(=O)C(=O)[O-])N1 C1=C(C(=O)C(=C(C(=O)[O-])N1CC(=O)[O-])O)C(=O)[O-] TP_Dol_38 0.0036000000000000003 bt0024 4 0.6 CC(CCOC(=O)CN1C=C(C(=O)C(=C1C(=O)[O-])O)C(=O)[O-])N CC1CCOC(CN/C=C/C(=O)C(=O)[O-])N1C(=O)C(=O)[O-] TP_Dol_39 0.0036 bt0430 4 0.2 CC1CCOC2CN(/C=C/C(=O)C(=O)[O-])C(=O)C(=O)N12 CC1CCOC(CN(/C=C/C(=O)C(=O)[O-])C(=O)C(=O)[O-])N1 TP_Dol_40 0.0036 bt0430,bt0051 4 0.2 CC1CCOC2CN(/C=C/C(=O)C(=O)[O-])C(=O)C(=O)N12,CC1CCOC(CN(/C=C(/C(=O)C(=O)[O-])\C(=O)[O-])C(=O)C(=O)[O-])N1 CC(=O)CCOC(CN1C=C(C(=O)C(=C1C(=O)[O-])O)C(=O)[O-])N TP_Dol_41 0.003 bt0063 3 0.1 CC1CCOC(CN2C=C(C(=O)C(=C2C(=O)[O-])O)C(=O)[O-])N1 CC1CCOC(CNCC(C(=O)C(=O)[O-])(C(=O)NCC2=CC=C(C=C2F)F)O)N1C(=O)C(=O)[O-] TP_Dol_42 0.003 bt0021 3 0.1 CC1CCOC(CN/C=C(/C(=O)C(=O)[O-])\C(=O)NCC2=CC=C(C=C2F)F)N1C(=O)C(=O)[O-] CC(CCOC(=O)CN(/C=C(/C(=O)C(=O)[O-])\C(=O)[O-])C(=O)C(=O)[O-])N TP_Dol_43 0.0028000000000000004 bt0067 4 0.4 CC(CCOC(=O)CN(/C=C(/C(=O)C(=O)[O-])\C(=O)NCC1=CC=C(C=C1F)F)C(=O)C(=O)[O-])N CC(CC=O)N(C(CN/C=C(/C(=O)C(=O)[O-])\C(=O)NCC1=CC=C(C=C1F)F)O)C(=O)C(=O)[O-] TP_Dol_44 0.0024000000000000002 bt0434 4 0.4 CC1CC(O)OC(CN/C=C(/C(=O)C(=O)[O-])\C(=O)NCC2=CC=C(C=C2F)F)N1C(=O)C(=O)[O-] CC(=O)CCO TP_Dol_45 0.0020000000000000005 bt0023 3 0.2 CC(=O)CCOC(CN1C=C(C(=O)C(=C1C(=O)[O-])O)C(=O)NCC2=CC=C(C=C2F)F)N CC(=O)CC=O TP_Dol_46 0.0020000000000000005 bt0023 3 0.2 CC(=O)CCOC(CN1C=C(C(=O)C(=C1C(=O)[O-])O)C(=O)NCC2=CC=C(C=C2F)F)N CC(CCOC(=O)C=O)N TP_Dol_47 0.0020000000000000005 bt0063 3 0.1 CC(CCOC(=O)CN1C=C(C(=O)C(=C1C(=O)[O-])O)C(=O)NCC2=CC=C(C=C2F)F)N C1=C(CNC(=O)C2=CN(CC(N)O)C(=C(C2=O)O)C(=O)[O-])C(=CC(=C1)F)F TP_Dol_48 0.0020000000000000005 bt0023 3 0.2 CC(=O)CCOC(CN1C=C(C(=O)C(=C1C(=O)[O-])O)C(=O)NCC2=CC=C(C=C2F)F)N C1=C(CNC(=O)C2=CN(CC(=O)N)C(=C(C2=O)O)C(=O)[O-])C(=CC(=C1)F)F TP_Dol_49 0.0020000000000000005 bt0023 3 0.2 CC(=O)CCOC(CN1C=C(C(=O)C(=C1C(=O)[O-])O)C(=O)NCC2=CC=C(C=C2F)F)N CC(CC=O)N(C(C=O)O)C(=O)C1=C(C(=O)C(=CN1)C(=O)NCC2=CC=C(C=C2F)F)O TP_Dol_50 0.0020000000000000005 bt0434 3 0.2 CC1CC(O)OC(C=O)N1C(=O)C2=C(C(=O)C(=CN2)C(=O)NCC3=CC=C(C=C3F)F)O /// Pathway name: Dul, Pathway id: https://envipath.org/package/da267d94-4545-4e2a-85ed-7ff03fa93655/pathway/b72d3956-92e4-42b5-b097-9852561b3b43 SMILES name combined_probability rules generation probability parent CNCCC(C1=CC=CS1)OC2=CC=CC3=CC=CC=C32 Dul 1 0 1 CN TP_Dul_1 0.3 bt0063 1 0.3 CNCCC(C1=CC=CS1)OC2=CC=CC3=CC=CC=C32 C=O TP_Dul_2 0.3 bt0063 1 0.3 CNCCC(C1=CC=CS1)OC2=CC=CC3=CC=CC=C32 C1=CC2=C(C=C1)C(=CC=C2)OC(CCN)C3=CC=CS3 TP_Dul_3 0.3 bt0063 1 0.3 CNCCC(C1=CC=CS1)OC2=CC=CC3=CC=CC=C32 C1=CC2=C(C=C1)C(=CC=C2)OC(CC=O)C3=CC=CS3 TP_Dul_4 0.3 bt0063 1 0.3 CNCCC(C1=CC=CS1)OC2=CC=CC3=CC=CC=C32 N TP_Dul_5 0.24 bt0063 2 0.8 CN CNCCC(C1=CC=CS1=O)OC2=CC=CC3=C2C=CC=C3 TP_Dul_6 0.15000000000000002 bt0162 1 0.15000000000000002 CNCCC(C1=CC=CS1)OC2=CC=CC3=CC=CC=C32 CNCC(C(C1=CC=CS1)OC2=CC=CC3=C2C=CC=C3)O TP_Dul_7 0.1 bt0242 1 0.1 CNCCC(C1=CC=CS1)OC2=CC=CC3=CC=CC=C32 C1=CC2=C(C=C1)C(=CC=C2)OC(CC(=O)[O-])C3=CC=CS3 TP_Dul_8 0.09 bt0003 2 0.3 C1=CC2=C(C=C1)C(=CC=C2)OC(CC=O)C3=CC=CS3 C1=CC2=C(C=C1)C(=CC=C2)OC(CCN)C3=CC=CS3=O TP_Dul_9 0.045000000000000005 bt0162,bt0063 2 0.15000000000000002 C1=CC2=C(C=C1)C(=CC=C2)OC(CCN)C3=CC=CS3,CNCCC(C1=CC=CS1=O)OC2=CC=CC3=C2C=CC=C3 C1=CC2=C(C=C1)C(=CC=C2)OC(CC=O)C3=CC=CS3=O TP_Dul_10 0.045000000000000005 bt0063 2 0.1 CNCCC(C1=CC=CS1=O)OC2=CC=CC3=C2C=CC=C3 CNCC(=O)C(C1=CC=CS1)OC2=CC=CC3=C2C=CC=C3 TP_Dul_11 0.03 bt0002 2 0.3 CNCC(C(C1=CC=CS1)OC2=CC=CC3=C2C=CC=C3)O C1=CC2=C(C=C1)C(=CC=C2)OC(C(CN)O)C3=CC=CS3 TP_Dul_12 0.03 bt0242 2 0.1 C1=CC2=C(C=C1)C(=CC=C2)OC(CCN)C3=CC=CS3 C1=CC2=C(C=C1)C(=CC=C2)OC(CC(=O)[O-])C3=CC=CS3=O TP_Dul_13 0.013500000000000002 bt0003 3 0.1 C1=CC2=C(C=C1)C(=CC=C2)OC(CC=O)C3=CC=CS3=O CNCC(C(C1=CC=CS1=O)OC2=CC=CC3=C2C=CC=C3)O TP_Dul_14 0.010000000000000002 bt0162 2 0.1 CNCC(C(C1=CC=CS1)OC2=CC=CC3=C2C=CC=C3)O C1=CC2=C(C=C1)C(=CC=C2)O TP_Dul_15 0.009 bt0023 3 0.1 C1=CC2=C(C=C1)C(=CC=C2)OC(CC(=O)[O-])C3=CC=CS3 C1=CSC(=C1)C(=O)CC(=O)[O-] TP_Dul_16 0.009 bt0023 3 0.1 C1=CC2=C(C=C1)C(=CC=C2)OC(CC(=O)[O-])C3=CC=CS3 C1=CC2=C(C=C1)C(=CC=C2)OC(C(=O)CN)C3=CC=CS3 TP_Dul_17 0.009 bt0002 3 0.1 C1=CC2=C(C=C1)C(=CC=C2)OC(C(CN)O)C3=CC=CS3 CNCC(=O)C(C1=CC=CS1=O)OC2=CC=CC3=C2C=CC=C3 TP_Dul_18 0.0030000000000000005 bt0002 3 0.1 CNCC(C(C1=CC=CS1=O)OC2=CC=CC3=C2C=CC=C3)O C1=CC2=C(C=C1)C(=CC=C2)OC(C(=O)C=O)C3=CC=CS3 TP_Dul_19 0.003 bt0063 3 0.1 CNCC(=O)C(C1=CC=CS1)OC2=CC=CC3=C2C=CC=C3 C1=CC2=C(C=C1)C(=CC=C2)OC(C(CN)O)C3=CC=CS3=O TP_Dul_20 0.003 bt0162 3 0.1 C1=CC2=C(C=C1)C(=CC=C2)OC(C(CN)O)C3=CC=CS3 C1=CC2=C(C=C1)C(=C(C=C2)O)O TP_Dul_21 0.0026999999999999997 bt0014 4 0.3 C1=CC2=C(C=C1)C(=CC=C2)O C1=CS(=O)C(=C1)C(=O)CC(=O)[O-] TP_Dul_22 0.0013500000000000003 bt0023 4 0.1 C1=CC2=C(C=C1)C(=CC=C2)OC(CC(=O)[O-])C3=CC=CS3=O C1=CC2=C(C=C1)C(=CC=C2)OC(C(=O)CN)C3=CC=CS3=O TP_Dul_23 0.0009000000000000001 bt0063 4 0.1 CNCC(=O)C(C1=CC=CS1=O)OC2=CC=CC3=C2C=CC=C3 C1=CC2=C(C=C1)C(=CC=C2)OC(C(=O)C=O)C3=CC=CS3=O TP_Dul_24 0.0009000000000000001 bt0063 4 0.3 CNCC(=O)C(C1=CC=CS1=O)OC2=CC=CC3=C2C=CC=C3 CC(=O)C1=CC=CS1 TP_Dul_25 0.0009 bt0051 4 0.1 C1=CSC(=C1)C(=O)CC(=O)[O-] C1=CC2=C(C=C1)C(=CC=C2)OC(C3=CC=CS3)C(=O)C(=O)[O-] TP_Dul_26 0.0009 bt0003 4 0.3 C1=CC2=C(C=C1)C(=CC=C2)OC(C(=O)C=O)C3=CC=CS3 CNCC(=O)C(=O)C1=CC=CS1=O TP_Dul_27 0.0003000000000000001 bt0023 4 0.1 CNCC(=O)C(C1=CC=CS1=O)OC2=CC=CC3=C2C=CC=C3 C1=CSC(=C1)C(=O)C(=O)C=O TP_Dul_28 0.00030000000000000003 bt0023 4 0.1 C1=CC2=C(C=C1)C(=CC=C2)OC(C(=O)C=O)C3=CC=CS3 CC(=O)C1=CC=CS1=O TP_Dul_29 0.00027 bt0162 5 0.1 CC(=O)C1=CC=CS1 C1=CC2=C(C=C1)C(=CC=C2)OC(C3=CC=CS3=O)C(=O)C(=O)[O-] TP_Dul_30 0.00027 bt0003 5 0.3 C1=CC2=C(C=C1)C(=CC=C2)OC(C(=O)C=O)C3=CC=CS3=O C1=CSC(=C1)C(=O)C(=O)C(=O)[O-] TP_Dul_31 0.00018 bt0023 5 0.2 C1=CC2=C(C=C1)C(=CC=C2)OC(C3=CC=CS3)C(=O)C(=O)[O-] C1=CS(=O)C(=C1)C(=O)C(=O)CN TP_Dul_32 0.00015000000000000004 bt0063 5 0.1 CNCC(=O)C(=O)C1=CC=CS1=O C1=CS(=O)C(=C1)C(=O)C(=O)C=O TP_Dul_33 0.00015000000000000004 bt0063 5 0.1 CNCC(=O)C(=O)C1=CC=CS1=O C1=CS(=O)C(=C1)C(=O)C(=O)C(=O)[O-] TP_Dul_34 5.4000000000000005e-05 bt0023 6 0.2 C1=CC2=C(C=C1)C(=CC=C2)OC(C3=CC=CS3=O)C(=O)C(=O)[O-] C1=CSC(=C1)C(=O)C=O TP_Dul_35 3.6e-05 bt0051 6 0.2 C1=CSC(=C1)C(=O)C(=O)C(=O)[O-] C1=CS(=O)C(=C1)C(=O)C=O TP_Dul_36 1.0800000000000002e-05 bt0051 7 0.2 C1=CS(=O)C(=C1)C(=O)C(=O)C(=O)[O-] C1=CSC(=C1)C(=O)C(=O)[O-] TP_Dul_37 1.08e-05 bt0003 7 0.3 C1=CSC(=C1)C(=O)C=O C1=CS(=O)C(=C1)C(=O)C(=O)[O-] TP_Dul_38 3.2400000000000003e-06 bt0003 8 0.3 C1=CS(=O)C(=C1)C(=O)C=O C1=CSC(=C1)C=O TP_Dul_39 2.16e-06 bt0051 8 0.2 C1=CSC(=C1)C(=O)C(=O)[O-] C1=CS(=O)C(=C1)C=O TP_Dul_40 6.480000000000001e-07 bt0051 9 0.2 C1=CS(=O)C(=C1)C(=O)C(=O)[O-] C1=CSC(=C1)C(=O)[O-] TP_Dul_41 6.48e-07 bt0003 9 0.3 C1=CSC(=C1)C=O C1=CS(=O)C(=C1)C(=O)[O-] TP_Dul_42 1.9440000000000002e-07 bt0003 10 0.3 C1=CS(=O)C(=C1)C=O /// Pathway name: Efa, Pathway id: https://envipath.org/package/da267d94-4545-4e2a-85ed-7ff03fa93655/pathway/d6668eb5-d83b-4c3f-89ca-8b4ebad9f1e3 SMILES name combined_probability rules generation probability parent C1CC1C#CC2(C3=C(C=CC(=C3)Cl)NC(=O)O2)C(F)(F)F Efa 1 0 1 C1CC1C=CC2(C3=CC(=CC=C3NC(=O)O2)Cl)C(F)(F)F TP_Efa_1 0.3 bt0070 1 0.3 C1CC1C#CC2(C3=C(C=CC(=C3)Cl)NC(=O)O2)C(F)(F)F /// Pathway name: Eze, Pathway id: https://envipath.org/package/da267d94-4545-4e2a-85ed-7ff03fa93655/pathway/92458682-319e-4507-8930-2cb512260715 SMILES name combined_probability rules generation probability parent C1=CC(=CC=C1C2C(C(=O)N2C3=CC=C(C=C3)F)CCC(C4=CC=C(C=C4)F)O)O Eze 1 0 1 C1=C(C=CC(=C1)F)C(CCC2C(C3=CC=C(C(=C3)O)O)N(C4=CC=C(C=C4)F)C2=O)O TP_Eze_1 0.6 bt0014 1 0.6 C1=CC(=CC=C1C2C(C(=O)N2C3=CC=C(C=C3)F)CCC(C4=CC=C(C=C4)F)O)O C1=C(C=CC(=C1)F)C(=O)CCC2C(C3=CC=C(C=C3)O)N(C4=CC=C(C=C4)F)C2=O TP_Eze_2 0.4 bt0002 1 0.4 C1=CC(=CC=C1C2C(C(=O)N2C3=CC=C(C=C3)F)CCC(C4=CC=C(C=C4)F)O)O C1=C(C=CC(=C1)F)C(CCC(C(C2=CC=C(C=C2)O)NC3=CC=C(C=C3)F)C(=O)[O-])O TP_Eze_3 0.3 bt0430 1 0.3 C1=CC(=CC=C1C2C(C(=O)N2C3=CC=C(C=C3)F)CCC(C4=CC=C(C=C4)F)O)O C1=C(C=CC(=C1)N)F TP_Eze_4 0.24 bt0063 2 0.8 C1=C(C=CC(=C1)F)C(CCC(C(C2=CC=C(C=C2)O)NC3=CC=C(C=C3)F)C(=O)[O-])O C1=C(C=CC(=C1)F)C(CCC(C(=O)C2=CC=C(C=C2)O)C(=O)[O-])O TP_Eze_5 0.24 bt0063 2 0.8 C1=C(C=CC(=C1)F)C(CCC(C(C2=CC=C(C=C2)O)NC3=CC=C(C=C3)F)C(=O)[O-])O C1=C(C=CC(=C1)F)C(=O)CCC2C(C3=CC=C(C(=C3)O)O)N(C4=CC=C(C=C4)F)C2=O TP_Eze_6 0.24 bt0002,bt0014 2 0.4 C1=C(C=CC(=C1)F)C(CCC2C(C3=CC=C(C(=C3)O)O)N(C4=CC=C(C=C4)F)C2=O)O,C1=C(C=CC(=C1)F)C(=O)CCC2C(C3=CC=C(C=C3)O)N(C4=CC=C(C=C4)F)C2=O C1=C(C=CC(=C1)F)C(CCC(C(C2=CC=C(C(=C2)O)O)NC3=CC=C(C=C3)F)C(=O)[O-])O TP_Eze_7 0.18 bt0430 2 0.3 C1=C(C=CC(=C1)F)C(CCC2C(C3=CC=C(C(=C3)O)O)N(C4=CC=C(C=C4)F)C2=O)O C1=C(C=CC(=C1)F)C(=O)CCC(C(C2=CC=C(C=C2)O)NC3=CC=C(C=C3)F)C(=O)[O-] TP_Eze_8 0.12 bt0430 2 0.3 C1=C(C=CC(=C1)F)C(=O)CCC2C(C3=CC=C(C=C3)O)N(C4=CC=C(C=C4)F)C2=O N TP_Eze_9 0.096 bt0065 3 0.4 C1=C(C=CC(=C1)N)F C1=C(C=C(C(=C1)O)O)F TP_Eze_10 0.096 bt0065 3 0.4 C1=C(C=CC(=C1)N)F C1=C(C=CC(=C1)F)C(=O)CCC(C(=O)C2=CC=C(C=C2)O)C(=O)[O-] TP_Eze_11 0.096 bt0063 3 0.8 C1=C(C=CC(=C1)F)C(=O)CCC(C(C2=CC=C(C=C2)O)NC3=CC=C(C=C3)F)C(=O)[O-] C(=C/C(=O)[O-])/C(=C\C(=O)[O-])/F TP_Eze_12 0.096 bt0254 4 1.0 C1=C(C=C(C(=C1)O)O)F C1=C(C=CC(=C1)F)C(=O)CCC(C(C2=CC=C(C(=C2)O)O)NC3=CC=C(C=C3)F)C(=O)[O-] TP_Eze_13 0.072 bt0430 3 0.3 C1=C(C=CC(=C1)F)C(=O)CCC2C(C3=CC=C(C(=C3)O)O)N(C4=CC=C(C=C4)F)C2=O C1=C(C=CC(=C1)F)C(CCC(C(=O)C2=CC=C(C(=C2)O)O)C(=O)[O-])O TP_Eze_14 0.054 bt0063 3 0.2 C1=C(C=CC(=C1)F)C(CCC(C(C2=CC=C(C(=C2)O)O)NC3=CC=C(C=C3)F)C(=O)[O-])O C1=C(C=CC(=C1)F)C(CCC(C(=O)/C(=C/C(=O)[O-])/C=C\C(=O)[O-])C(=O)[O-])O TP_Eze_15 0.0324 bt0254 4 0.6 C1=C(C=CC(=C1)F)C(CCC(C(=O)C2=CC=C(C(=C2)O)O)C(=O)[O-])O C(CC(C1=CC=C(C=C1)F)O)CC(=O)C2=CC=C(C(=C2)O)O TP_Eze_16 0.0216 bt0051 4 0.4 C1=C(C=CC(=C1)F)C(CCC(C(=O)C2=CC=C(C(=C2)O)O)C(=O)[O-])O C1=C(C=CC(=C1)F)C(=O)CCC(C(=O)C2=CC=C(C(=C2)O)O)C(=O)[O-] TP_Eze_17 0.021599999999999998 bt0063 4 0.2 C1=C(C=CC(=C1)F)C(=O)CCC(C(C2=CC=C(C(=C2)O)O)NC3=CC=C(C=C3)F)C(=O)[O-] C(CC(C1=CC=C(C=C1)F)O)CC(=O)/C(=C/C(=O)[O-])/C=C\C(=O)[O-] TP_Eze_18 0.01512 bt0254 5 0.7 C(CC(C1=CC=C(C=C1)F)O)CC(=O)C2=CC=C(C(=C2)O)O C1=C(C=CC(=C1)F)C(=O)CCC(C(=O)/C(=C/C(=O)[O-])/C=C\C(=O)[O-])C(=O)[O-] TP_Eze_19 0.012959999999999998 bt0254 5 0.2 C1=C(C=CC(=C1)F)C(=O)CCC(C(=O)C2=CC=C(C(=C2)O)O)C(=O)[O-] C(CC(=O)C1=CC=C(C=C1)F)CC(=O)C2=CC=C(C(=C2)O)O TP_Eze_20 0.00864 bt0051 5 0.1 C1=C(C=CC(=C1)F)C(=O)CCC(C(=O)C2=CC=C(C(=C2)O)O)C(=O)[O-] C(CC(=O)C1=CC=C(C=C1)F)CC(=O)/C(=C/C(=O)[O-])/C=C\C(=O)[O-] TP_Eze_21 0.006048 bt0002 6 0.4 C(CC(C1=CC=C(C=C1)F)O)CC(=O)/C(=C/C(=O)[O-])/C=C\C(=O)[O-] /// Pathway name: Fex, Pathway id: https://envipath.org/package/da267d94-4545-4e2a-85ed-7ff03fa93655/pathway/f60e8dcc-dedb-4c19-8236-3d54e7646ee8 SMILES name combined_probability rules generation probability parent CC(C)(C1=CC=C(C=C1)C(CCCN2CCC(CC2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O)O)C(=O)O Fex 1 0 1 CC(C)(C1=CC=C(C=C1)C(CCC=O)O)C(=O)O TP_Fex_1 0.6 bt0063 1 0.6 CC(C)(C1=CC=C(C=C1)C(CCCN2CCC(CC2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O)O)C(=O)O C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3CCNCC3)O TP_Fex_2 0.6 bt0063 1 0.6 CC(C)(C1=CC=C(C=C1)C(CCCN2CCC(CC2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O)O)C(=O)O CC(C)(C1=CC=C(C=C1)C(CCCNCCC(CC=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O)O)C(=O)O TP_Fex_3 0.6 bt0063 1 0.6 CC(C)(C1=CC=C(C=C1)C(CCCN2CCC(CC2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O)O)C(=O)O C1=CC=C(C=C1)C(C2=CC=CC=C2)(C(CCN)CC=O)O TP_Fex_4 0.48 bt0063 2 0.8 C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3CCNCC3)O CC(C)(C1=CC=C(C=C1)C(CCCN)O)C(=O)O TP_Fex_5 0.42 bt0063 2 0.7 CC(C)(C1=CC=C(C=C1)C(CCCNCCC(CC=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O)O)C(=O)O CC(C)(C1=CC=C(C=C1)C(CCC(=O)[O-])O)C(=O)O TP_Fex_6 0.42 bt0003 2 0.7 CC(C)(C1=CC=C(C=C1)C(CCC=O)O)C(=O)O C1=CC=C(C=C1)C(C2=CC=CC=C2)(C(CC=O)CC=O)O TP_Fex_7 0.42 bt0063 2 0.7 CC(C)(C1=CC=C(C=C1)C(CCCNCCC(CC=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O)O)C(=O)O CC(C)(C1=CC=C(C=C1)C(=O)CCCN2CCC(CC2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O)C(=O)O TP_Fex_8 0.4 bt0002 1 0.4 CC(C)(C1=CC=C(C=C1)C(CCCN2CCC(CC2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O)O)C(=O)O CC(C)(C1=CC=C(C=C1)C(CCCNCCC(CC(=O)[O-])C(C2=CC=CC=C2)(C3=CC=CC=C3)O)O)C(=O)O TP_Fex_9 0.36 bt0003 2 0.6 CC(C)(C1=CC=C(C=C1)C(CCCNCCC(CC=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O)O)C(=O)O N TP_Fex_10 0.288 bt0063 3 0.6 C1=CC=C(C=C1)C(C2=CC=CC=C2)(C(CCN)CC=O)O C1=CC=C(C=C1)C(C2=CC=CC=C2)(C(CCN)CC(=O)[O-])O TP_Fex_11 0.288 bt0003 3 0.6 C1=CC=C(C=C1)C(C2=CC=CC=C2)(C(CCN)CC=O)O C1=CC=C(C=C1)C(C2=CC=CC=C2)(C(CC=O)CC(=O)[O-])O TP_Fex_12 0.252 bt0003,bt0063 3 0.6 C1=CC=C(C=C1)C(C2=CC=CC=C2)(C(CC=O)CC=O)O,CC(C)(C1=CC=C(C=C1)C(CCCNCCC(CC(=O)[O-])C(C2=CC=CC=C2)(C3=CC=CC=C3)O)O)C(=O)O CC(C)(C1=CC=C(C=C1)C(=O)CCC=O)C(=O)O TP_Fex_13 0.24 bt0063 2 0.1 CC(C)(C1=CC=C(C=C1)C(=O)CCCN2CCC(CC2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O)C(=O)O CC(C)(C1=CC=C(C=C1)C(=O)CCCNCCC(CC=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O)C(=O)O TP_Fex_14 0.24 bt0002,bt0063 2 0.4 CC(C)(C1=CC=C(C=C1)C(CCCNCCC(CC=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O)O)C(=O)O,CC(C)(C1=CC=C(C=C1)C(=O)CCCN2CCC(CC2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O)C(=O)O CC(C)(C1=CC=C(C=C1)C(=O)CCC(=O)[O-])C(=O)O TP_Fex_15 0.24 bt0003 3 0.1 CC(C)(C1=CC=C(C=C1)C(=O)CCC=O)C(=O)O CC(C)(C1=CC=C(C=C1)C(=O)CCCN)C(=O)O TP_Fex_16 0.16799999999999998 bt0063 3 0.1 CC(C)(C1=CC=C(C=C1)C(=O)CCCNCCC(CC=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O)C(=O)O CC(C)(C1=CC=C(C=C1)C(=O)CCCNCCC(CC(=O)[O-])C(C2=CC=CC=C2)(C3=CC=CC=C3)O)C(=O)O TP_Fex_17 0.144 bt0003 3 0.1 CC(C)(C1=CC=C(C=C1)C(=O)CCCNCCC(CC=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O)C(=O)O C1=CC=C(C=C1)C(C2=CC=CC=C2)(C(CC(=O)[O-])CC(=O)[O-])O TP_Fex_18 0.126 bt0003 4 0.5 C1=CC=C(C=C1)C(C2=CC=CC=C2)(C(CC=O)CC(=O)[O-])O /// Pathway name: Fin, Pathway id: https://envipath.org/package/da267d94-4545-4e2a-85ed-7ff03fa93655/pathway/02fd9df3-9ce5-480e-bb7b-b21429bf7c0e SMILES name combined_probability rules generation probability parent CCCCCCCCC1=CC=C(C=C1)CCC(CO)(CO)N Fin 1 0 1 CCCCCCCCC1=CC=C(C=C1)CCC(C=O)(CO)N TP_Fin_1 0.4 bt0001 1 0.4 CCCCCCCCC1=CC=C(C=C1)CCC(CO)(CO)N CCCCCCCCC1=CC=C(C=C1)CCC(CO)(C(=O)[O-])N TP_Fin_2 0.24 bt0003 2 0.6 CCCCCCCCC1=CC=C(C=C1)CCC(C=O)(CO)N CCCCCCCCC1=CC=C(C=C1)CCC(C=O)(C(=O)[O-])N TP_Fin_3 0.096 bt0001 3 0.4 CCCCCCCCC1=CC=C(C=C1)CCC(CO)(C(=O)[O-])N CCCCCCCCC1=CC=C(C=C1)CCC(C=O)N TP_Fin_4 0.0576 bt0051 4 0.6 CCCCCCCCC1=CC=C(C=C1)CCC(C=O)(C(=O)[O-])N CCCCCCCCC1=CC=C(C=C1)CCC(CO)N TP_Fin_5 0.048 bt0051 3 0.2 CCCCCCCCC1=CC=C(C=C1)CCC(CO)(C(=O)[O-])N CCCCCCCCC1=CC=C(C=C1)CCC(C(=O)[O-])N TP_Fin_6 0.03456 bt0003 5 0.6 CCCCCCCCC1=CC=C(C=C1)CCC(C=O)N CCCCCCCCC1=CC=C(C=C1)CCC(C(=O)[O-])(C(=O)[O-])N TP_Fin_7 0.0288 bt0003 4 0.3 CCCCCCCCC1=CC=C(C=C1)CCC(C=O)(C(=O)[O-])N N TP_Fin_8 0.01728 bt0063 5 0.3 CCCCCCCCC1=CC=C(C=C1)CCC(C=O)N CCCCCCCCC1=CC=C(C=C1)CCC(=O)C=O TP_Fin_9 0.01728 bt0063 5 0.3 CCCCCCCCC1=CC=C(C=C1)CCC(C=O)N CCCCCCCCC1=CC=C(C=C1)CCC(=O)C(=O)[O-] TP_Fin_10 0.015552 bt0003 6 0.2 CCCCCCCCC1=CC=C(C=C1)CCC(=O)C=O CCCCCCCCC1=CC=C(C=C1)CCC(=O)CO TP_Fin_11 0.0048000000000000004 bt0063 4 0.1 CCCCCCCCC1=CC=C(C=C1)CCC(CO)N CCCCCCCCC1=CC=C(C=C1)CCC(=O)[O-] TP_Fin_12 0.0031104 bt0082 7 0.2 CCCCCCCCC1=CC=C(C=C1)CCC(=O)C(=O)[O-] /// Pathway name: Hyd, Pathway id: https://envipath.org/package/da267d94-4545-4e2a-85ed-7ff03fa93655/pathway/1f88cf0c-3c39-4294-83fe-3c29ca967879 SMILES name combined_probability rules generation probability parent C1NC2=CC(=C(C=C2S(=O)(=O)N1)S(=O)(=O)N)Cl Hyd 1 0 1 N TP_Hyd_1 0.55 bt0144 1 0.55 C1NC2=CC(=C(C=C2S(=O)(=O)N1)S(=O)(=O)N)Cl C1=C2C(=CC(=C1Cl)S(=O)(=O)[O-])S(=O)(=O)NCN2 TP_Hyd_2 0.55 bt0144 1 0.55 C1NC2=CC(=C(C=C2S(=O)(=O)N1)S(=O)(=O)N)Cl C1=C(C(=CC(=C1Cl)S(=O)(=O)N)S(=O)(=O)[O-])NCN TP_Hyd_3 0.55 bt0144 1 0.55 C1NC2=CC(=C(C=C2S(=O)(=O)N1)S(=O)(=O)N)Cl C1=C(C=C2C(=C1)NCNS2(=O)=O)S(=O)(=O)N TP_Hyd_4 0.4 bt0029 1 0.4 C1NC2=CC(=C(C=C2S(=O)(=O)N1)S(=O)(=O)N)Cl C1=C(C(=CC(=C1Cl)S(=O)(=O)[O-])S(=O)(=O)[O-])NCN TP_Hyd_5 0.30250000000000005 bt0144,bt0144 2 0.55 C1=C2C(=CC(=C1Cl)S(=O)(=O)[O-])S(=O)(=O)NCN2,C1=C(C(=CC(=C1Cl)S(=O)(=O)N)S(=O)(=O)[O-])NCN C1=C(C(=C(C(=C1S(=O)(=O)N)Cl)O)O)S(=O)(=O)NCN TP_Hyd_6 0.3 bt0065 1 0.3 C1NC2=CC(=C(C=C2S(=O)(=O)N1)S(=O)(=O)N)Cl C1=C(C=C2C(=C1)NCNS2(=O)=O)S(=O)(=O)[O-] TP_Hyd_7 0.275 bt0029 2 0.5 C1=C2C(=CC(=C1Cl)S(=O)(=O)[O-])S(=O)(=O)NCN2 C1=C(C=C(C(=C1)NCN)S(=O)(=O)[O-])S(=O)(=O)N TP_Hyd_8 0.275 bt0029 2 0.5 C1=C(C(=CC(=C1Cl)S(=O)(=O)N)S(=O)(=O)[O-])NCN C1=C(C(=CC2=C1NCNS2(=O)=O)O)O TP_Hyd_9 0.24750000000000003 bt0128 3 0.9 C1=C(C=C2C(=C1)NCNS2(=O)=O)S(=O)(=O)[O-] C1=C2C(=C(C(=C1)O)O)S(=O)(=O)NCN2 TP_Hyd_10 0.24750000000000003 bt0128 3 0.9 C1=C(C=C2C(=C1)NCNS2(=O)=O)S(=O)(=O)[O-] C(N)N TP_Hyd_11 0.22000000000000003 bt0065 2 0.4 C1=C(C(=CC(=C1Cl)S(=O)(=O)N)S(=O)(=O)[O-])NCN C1=C(C(=C(C(=C1S(=O)(=O)N)Cl)O)O)S(=O)(=O)[O-] TP_Hyd_12 0.22000000000000003 bt0065 2 0.4 C1=C(C(=CC(=C1Cl)S(=O)(=O)N)S(=O)(=O)[O-])NCN C1=C(C(=C(C(=C1S(=O)(=O)[O-])Cl)O)O)S(=O)(=O)NCN TP_Hyd_13 0.22000000000000003 bt0065 2 0.4 C1=C2C(=CC(=C1Cl)S(=O)(=O)[O-])S(=O)(=O)NCN2 C1=C(C=C(C(=C1)NCN)S(=O)(=O)[O-])S(=O)(=O)[O-] TP_Hyd_14 0.15125000000000002 bt0029,bt0144,bt0144 3 0.5 C1=C(C(=CC(=C1Cl)S(=O)(=O)[O-])S(=O)(=O)[O-])NCN,C1=C(C=C2C(=C1)NCNS2(=O)=O)S(=O)(=O)[O-],C1=C(C=C(C(=C1)NCN)S(=O)(=O)[O-])S(=O)(=O)N C1=C(C(=CC(=C1NCN)S(=O)(=O)[O-])O)O TP_Hyd_15 0.13612500000000002 bt0144 4 0.55 C1=C(C(=CC2=C1NCNS2(=O)=O)O)O C(=O)N TP_Hyd_16 0.132 bt0063 3 0.2 C(N)N C1=C(C(=C(C(=C1S(=O)(=O)[O-])Cl)O)O)S(=O)(=O)[O-] TP_Hyd_17 0.12100000000000002 bt0065 3 0.4 C1=C(C(=CC(=C1Cl)S(=O)(=O)[O-])S(=O)(=O)[O-])NCN C1=C(C(=C(C=C1S(=O)(=O)N)S(=O)(=O)NCN)O)O TP_Hyd_18 0.12 bt0029 2 0.2 C1=C(C(=C(C(=C1S(=O)(=O)N)Cl)O)O)S(=O)(=O)NCN C(=C(/C(=O)[O-])\S(=O)(=O)NCN)/C(=C(\C(=O)[O-])/Cl)/S(=O)(=O)N TP_Hyd_19 0.12 bt0254 2 0.4 C1=C(C(=C(C(=C1S(=O)(=O)N)Cl)O)O)S(=O)(=O)NCN C1=C(C(=CC(=C1Cl)S(=O)(=O)N)S(=O)(=O)[O-])N TP_Hyd_20 0.11000000000000001 bt0063 2 0.2 C1=C(C(=CC(=C1Cl)S(=O)(=O)N)S(=O)(=O)[O-])NCN C1=C(C(=CC(=C1Cl)S(=O)(=O)N)S(=O)(=O)[O-])NC=O TP_Hyd_21 0.11000000000000001 bt0063 2 0.2 C1=C(C(=CC(=C1Cl)S(=O)(=O)N)S(=O)(=O)[O-])NCN C1=C(C(=C(C=C1S(=O)(=O)N)S(=O)(=O)[O-])O)O TP_Hyd_22 0.11000000000000001 bt0065 3 0.4 C1=C(C=C(C(=C1)NCN)S(=O)(=O)[O-])S(=O)(=O)N C1=C(C(=C(C=C1S(=O)(=O)[O-])S(=O)(=O)NCN)O)O TP_Hyd_23 0.11000000000000001 bt0065 3 0.4 C1=C(C=C2C(=C1)NCNS2(=O)=O)S(=O)(=O)[O-] C(=C(/C(=O)[O-])\S(=O)(=O)[O-])/C(=C(\C(=O)[O-])/Cl)/S(=O)(=O)N TP_Hyd_24 0.11000000000000001 bt0254 3 0.5 C1=C(C(=C(C(=C1S(=O)(=O)N)Cl)O)O)S(=O)(=O)[O-] C1=C(C(=CC(=C1Cl)S(=O)(=O)N)S(=O)(=O)NC=O)N TP_Hyd_25 0.1 bt0063 1 0.1 C1NC2=CC(=C(C=C2S(=O)(=O)N1)S(=O)(=O)N)Cl C(=C(/C(=O)[O-])\S(=O)(=O)NCN)/C(=C(\C(=O)[O-])/Cl)/S(=O)(=O)[O-] TP_Hyd_26 0.08800000000000002 bt0254 3 0.4 C1=C(C(=C(C(=C1S(=O)(=O)[O-])Cl)O)O)S(=O)(=O)NCN C(=C(/C(=O)[O-])\S(=O)(=O)[O-])/C(=C(\C(=O)[O-])/Cl)/S(=O)(=O)[O-] TP_Hyd_27 0.08470000000000001 bt0254 4 0.7 C1=C(C(=C(C(=C1S(=O)(=O)[O-])Cl)O)O)S(=O)(=O)[O-] C(=O)[O-] TP_Hyd_28 0.066 bt0067 3 0.6 C1=C(C(=CC(=C1Cl)S(=O)(=O)N)S(=O)(=O)[O-])NC=O C1=C(C(=C(C(=C1)O)O)S(=O)(=O)[O-])NCN TP_Hyd_29 0.061875000000000006 bt0144 4 0.25 C1=C2C(=C(C(=C1)O)O)S(=O)(=O)NCN2 C1=C(C(=CC(=C1Cl)S(=O)(=O)[O-])S(=O)(=O)[O-])N TP_Hyd_30 0.06050000000000001 bt0063,bt0144 3 0.2 C1=C(C(=CC(=C1Cl)S(=O)(=O)[O-])S(=O)(=O)[O-])NCN,C1=C(C(=CC(=C1Cl)S(=O)(=O)N)S(=O)(=O)[O-])N C1=C(C(=CC(=C1Cl)S(=O)(=O)[O-])S(=O)(=O)[O-])NC=O TP_Hyd_31 0.06050000000000001 bt0063,bt0144 3 0.2 C1=C(C(=CC(=C1Cl)S(=O)(=O)[O-])S(=O)(=O)[O-])NCN,C1=C(C(=CC(=C1Cl)S(=O)(=O)N)S(=O)(=O)[O-])NC=O C1=C(C(=C(C=C1S(=O)(=O)[O-])S(=O)(=O)[O-])O)O TP_Hyd_32 0.06050000000000001 bt0065 4 0.4 C1=C(C=C(C(=C1)NCN)S(=O)(=O)[O-])S(=O)(=O)[O-] C1=C(C(=C(C(=C1S(=O)(=O)N)Cl)O)O)S(=O)(=O)NC=O TP_Hyd_33 0.06 bt0063 2 0.2 C1=C(C(=C(C(=C1S(=O)(=O)N)Cl)O)O)S(=O)(=O)NCN C1=C2C(=C(C(=C1Cl)O)O)S(=O)(=O)NCN2 TP_Hyd_34 0.05500000000000001 bt0128 2 0.1 C1=C2C(=CC(=C1Cl)S(=O)(=O)[O-])S(=O)(=O)NCN2 C1=C(C=C(C(=C1)N)S(=O)(=O)[O-])S(=O)(=O)N TP_Hyd_35 0.05500000000000001 bt0063 3 0.2 C1=C(C=C(C(=C1)NCN)S(=O)(=O)[O-])S(=O)(=O)N C1=C(C=C(C(=C1)NC=O)S(=O)(=O)[O-])S(=O)(=O)N TP_Hyd_36 0.05500000000000001 bt0063 3 0.2 C1=C(C=C(C(=C1)NCN)S(=O)(=O)[O-])S(=O)(=O)N C1=C(C(=C(C(=C1O)O)O)O)S(=O)(=O)NCN TP_Hyd_37 0.04950000000000001 bt0065 4 0.2 C1=C(C(=CC2=C1NCNS2(=O)=O)O)O C1=C(C(=C(C(=C1O)O)S(=O)(=O)NCN)O)O TP_Hyd_38 0.04950000000000001 bt0065 4 0.2 C1=C2C(=C(C(=C1)O)O)S(=O)(=O)NCN2 C(=C\1/C(=C\C(=O)[O-])/S(=O)(=O)NCN1)/C(=O)[O-] TP_Hyd_39 0.04950000000000001 bt0254 4 0.2 C1=C(C(=CC2=C1NCNS2(=O)=O)O)O C(=C/C(=O)[O-])/C/1=C(\C(=O)[O-])/S(=O)(=O)NCN1 TP_Hyd_40 0.04950000000000001 bt0254 4 0.2 C1=C2C(=C(C(=C1)O)O)S(=O)(=O)NCN2 C(=C(/C(=O)[O-])\S(=O)(=O)NCN)/C(=C\C(=O)[O-])/S(=O)(=O)N TP_Hyd_41 0.048 bt0029 3 0.3 C(=C(/C(=O)[O-])\S(=O)(=O)NCN)/C(=C(\C(=O)[O-])/Cl)/S(=O)(=O)N C1=C(C(=C(C(=C1S(=O)(=O)[O-])Cl)O)O)S(=O)(=O)NC=O TP_Hyd_42 0.04400000000000001 bt0063 3 0.2 C1=C(C(=C(C(=C1S(=O)(=O)[O-])Cl)O)O)S(=O)(=O)NCN C1=C(C(=C(C(=C1O)O)O)O)S(=O)(=O)[O-] TP_Hyd_43 0.040837500000000006 bt0065 5 0.3 C1=C(C(=CC(=C1NCN)S(=O)(=O)[O-])O)O C(=C(/C(=O)[O-])\S(=O)(=O)NCN)/C(=C\C(=O)[O-])/S(=O)(=O)[O-] TP_Hyd_44 0.03520000000000001 bt0029 4 0.3 C(=C(/C(=O)[O-])\S(=O)(=O)NCN)/C(=C(\C(=O)[O-])/Cl)/S(=O)(=O)[O-] C(=C(/C(=O)[O-])\S(=O)(=O)[O-])/C(=C\C(=O)[O-])/S(=O)(=O)N TP_Hyd_45 0.033 bt0254 4 0.3 C1=C(C(=C(C=C1S(=O)(=O)N)S(=O)(=O)[O-])O)O C1=C(C=C(C(=C1)N)S(=O)(=O)[O-])S(=O)(=O)[O-] TP_Hyd_46 0.030250000000000006 bt0063,bt0144 4 0.2 C1=C(C=C(C(=C1)NCN)S(=O)(=O)[O-])S(=O)(=O)[O-],C1=C(C=C(C(=C1)N)S(=O)(=O)[O-])S(=O)(=O)N C1=C(C=C(C(=C1)NC=O)S(=O)(=O)[O-])S(=O)(=O)[O-] TP_Hyd_47 0.030250000000000006 bt0063,bt0144 4 0.2 C1=C(C=C(C(=C1)NCN)S(=O)(=O)[O-])S(=O)(=O)[O-],C1=C(C=C(C(=C1)NC=O)S(=O)(=O)[O-])S(=O)(=O)N C(=C(/C(=O)[O-])\S(=O)(=O)[O-])/C(=C\C(=O)[O-])/S(=O)(=O)[O-] TP_Hyd_48 0.030250000000000006 bt0254 5 0.5 C1=C(C(=C(C=C1S(=O)(=O)[O-])S(=O)(=O)[O-])O)O C1=C(C(=C(C(=C1)S(=O)(=O)N)O)O)NCN TP_Hyd_49 0.027500000000000004 bt0128 3 0.1 C1=C(C=C(C(=C1)NCN)S(=O)(=O)[O-])S(=O)(=O)N C(=C(/C(=C\C(=O)[O-])/S(=O)(=O)[O-])\NCN)/C(=O)[O-] TP_Hyd_50 0.027225000000000006 bt0254,bt0144 5 0.2 C1=C(C(=CC(=C1NCN)S(=O)(=O)[O-])O)O,C(=C\1/C(=C\C(=O)[O-])/S(=O)(=O)NCN1)/C(=O)[O-] /// Pathway name: Irb, Pathway id: https://envipath.org/package/da267d94-4545-4e2a-85ed-7ff03fa93655/pathway/1025e3fe-9c7d-4c1b-ac02-9bea782cf5fd SMILES name combined_probability rules generation probability parent CCCCC1=NC2(CCCC2)C(=O)N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5 Irb 1 0 1 CCCCC(=NC1(CCCC1)C(=O)[O-])NCC2=CC=C(C=C2)C3=C(C=CC=C3)C4=NNN=N4 TP_Irb_1 0.6 bt0430 1 0.6 CCCCC1=NC2(CCCC2)C(=O)N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5 CCCCC1=NC2(CCCC2)C(=O)N1 TP_Irb_2 0.2 bt0243 1 0.2 CCCCC1=NC2(CCCC2)C(=O)N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5 C1=CC(=C(C=C1)C2=NNN=N2)C3=CC=C(C=C3)C=O TP_Irb_3 0.2 bt0243 1 0.2 CCCCC1=NC2(CCCC2)C(=O)N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5 CCCC(C1=NC2(CCCC2)C(=O)N1CC3=CC=C(C=C3)C4=C(C=CC=C4)C5=NNN=N5)O TP_Irb_4 0.1 bt0242 1 0.1 CCCCC1=NC2(CCCC2)C(=O)N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5 CCCCC1=NC2(CCC(C2)O)C(=O)N1CC3=CC=C(C=C3)C4=C(C=CC=C4)C5=NNN=N5 TP_Irb_5 0.1 bt0242 1 0.1 CCCCC1=NC2(CCCC2)C(=O)N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5 C1=CC(=C(C=C1)C2=NNN=N2)C3=CC=C(C=C3)C(=O)[O-] TP_Irb_6 0.06 bt0003 2 0.3 C1=CC(=C(C=C1)C2=NNN=N2)C3=CC=C(C=C3)C=O CCCC(=O)C1=NC2(CCCC2)C(=O)N1CC3=CC=C(C=C3)C4=C(C=CC=C4)C5=NNN=N5 TP_Irb_7 0.05 bt0002 2 0.5 CCCC(C1=NC2(CCCC2)C(=O)N1CC3=CC=C(C=C3)C4=C(C=CC=C4)C5=NNN=N5)O CCCC(C(=NC1(CCCC1)C(=O)[O-])NCC2=CC=C(C=C2)C3=C(C=CC=C3)C4=NNN=N4)O TP_Irb_8 0.05 bt0430 2 0.5 CCCC(C1=NC2(CCCC2)C(=O)N1CC3=CC=C(C=C3)C4=C(C=CC=C4)C5=NNN=N5)O CCCCC(=NC1(CCC(C1)O)C(=O)[O-])NCC2=CC=C(C=C2)C3=C(C=CC=C3)C4=NNN=N4 TP_Irb_9 0.05 bt0430 2 0.5 CCCCC1=NC2(CCC(C2)O)C(=O)N1CC3=CC=C(C=C3)C4=C(C=CC=C4)C5=NNN=N5 CCCCC(=NC1(CCCC1)C(=O)[O-])N TP_Irb_10 0.04000000000000001 bt0067 2 0.2 CCCCC1=NC2(CCCC2)C(=O)N1 CCCC(=O)C(=NC1(CCCC1)C(=O)[O-])NCC2=CC=C(C=C2)C3=C(C=CC=C3)C4=NNN=N4 TP_Irb_11 0.03 bt0430 3 0.6 CCCC(=O)C1=NC2(CCCC2)C(=O)N1CC3=CC=C(C=C3)C4=C(C=CC=C4)C5=NNN=N5 CCCC(C1=NC2(CCCC2)C(=O)N1)O TP_Irb_12 0.020000000000000004 bt0242 2 0.1 CCCCC1=NC2(CCCC2)C(=O)N1 CCCCC1=NC2(CCC(C2)O)C(=O)N1 TP_Irb_13 0.020000000000000004 bt0242 2 0.1 CCCCC1=NC2(CCCC2)C(=O)N1 CCCCC1=NC2(CCC(=O)C2)C(=O)N1CC3=CC=C(C=C3)C4=C(C=CC=C4)C5=NNN=N5 TP_Irb_14 0.020000000000000004 bt0002 2 0.2 CCCCC1=NC2(CCC(C2)O)C(=O)N1CC3=CC=C(C=C3)C4=C(C=CC=C4)C5=NNN=N5 CCCCC(=NC1(CCC(=O)C1)C(=O)[O-])NCC2=CC=C(C=C2)C3=C(C=CC=C3)C4=NNN=N4 TP_Irb_15 0.012000000000000002 bt0430 3 0.2 CCCCC1=NC2(CCC(=O)C2)C(=O)N1CC3=CC=C(C=C3)C4=C(C=CC=C4)C5=NNN=N5 CCCC(=O)C1=NC2(CCCC2)C(=O)N1 TP_Irb_16 0.005000000000000001 bt0243 3 0.1 CCCC(=O)C1=NC2(CCCC2)C(=O)N1CC3=CC=C(C=C3)C4=C(C=CC=C4)C5=NNN=N5 CCCCC(=NC1(CCC(C1)O)C(=O)[O-])N TP_Irb_17 0.005000000000000001 bt0063 3 0.1 CCCCC(=NC1(CCC(C1)O)C(=O)[O-])NCC2=CC=C(C=C2)C3=C(C=CC=C3)C4=NNN=N4 CCCC(C(=NC1(CCCC1)C(=O)[O-])N)O TP_Irb_18 0.004000000000000001 bt0067 3 0.2 CCCC(C1=NC2(CCCC2)C(=O)N1)O CCCCC1=NC2(CCC(=O)C2)C(=O)N1 TP_Irb_19 0.0020000000000000005 bt0002,bt0243 3 0.1 CCCCC1=NC2(CCC(C2)O)C(=O)N1,CCCCC1=NC2(CCC(=O)C2)C(=O)N1CC3=CC=C(C=C3)C4=C(C=CC=C4)C5=NNN=N5 CCCCC(=NC1(CCC(=O)C1)C(=O)[O-])N TP_Irb_20 0.0012000000000000003 bt0063 4 0.1 CCCCC(=NC1(CCC(=O)C1)C(=O)[O-])NCC2=CC=C(C=C2)C3=C(C=CC=C3)C4=NNN=N4 CCCCC1=NC2(CCOC(=O)C2)C(=O)N1 TP_Irb_21 0.0008000000000000003 bt0071 4 0.4 CCCCC1=NC2(CCC(=O)C2)C(=O)N1 CCCCC1=NC2(CCC(=O)OC2)C(=O)N1 TP_Irb_22 0.0008000000000000003 bt0071 4 0.4 CCCCC1=NC2(CCC(=O)C2)C(=O)N1 CCCC(=O)C(=NC1(CCCC1)C(=O)[O-])N TP_Irb_23 0.0005000000000000001 bt0067 4 0.1 CCCC(=O)C1=NC2(CCCC2)C(=O)N1 CCCCC(=NC1(CCOC(=O)C1)C(=O)[O-])N TP_Irb_24 0.0004800000000000002 bt0071 5 0.4 CCCCC(=NC1(CCC(=O)C1)C(=O)[O-])N CCCCC(=NC1(CCC(=O)OC1)C(=O)[O-])N TP_Irb_25 0.0004800000000000002 bt0071 5 0.4 CCCCC(=NC1(CCC(=O)C1)C(=O)[O-])N CCCCC1=NC(CCO)(CC(=O)[O-])C(=O)N1 TP_Irb_26 0.0004800000000000001 bt0024 5 0.6 CCCCC1=NC2(CCOC(=O)C2)C(=O)N1 CCCCC1=NC(CCC(=O)[O-])(CO)C(=O)N1 TP_Irb_27 0.0004800000000000001 bt0024 5 0.6 CCCCC1=NC2(CCC(=O)OC2)C(=O)N1 CCCCC(=NC(CCO)(CC(=O)[O-])C(=O)[O-])N TP_Irb_28 0.0002880000000000001 bt0024 6 0.6 CCCCC(=NC1(CCOC(=O)C1)C(=O)[O-])N CCCCC(=NC(CCC(=O)[O-])(CO)C(=O)[O-])N TP_Irb_29 0.0002400000000000001 bt0024 6 0.5 CCCCC(=NC1(CCC(=O)OC1)C(=O)[O-])N CCCCC1=NC(CCC(=O)[O-])(C=O)C(=O)N1 TP_Irb_30 0.00019200000000000006 bt0001 6 0.4 CCCCC1=NC(CCC(=O)[O-])(CO)C(=O)N1 CCCCC(=NC(CCC(=O)[O-])(C=O)C(=O)[O-])N TP_Irb_31 9.600000000000004e-05 bt0001 7 0.4 CCCCC(=NC(CCC(=O)[O-])(CO)C(=O)[O-])N CCCCC(=NC(CCC(=O)[O-])CO)N TP_Irb_32 7.200000000000003e-05 bt0051 7 0.3 CCCCC(=NC(CCC(=O)[O-])(CO)C(=O)[O-])N CCCCC(=NC(CCO)CC(=O)[O-])N TP_Irb_33 5.7600000000000024e-05 bt0051 7 0.2 CCCCC(=NC(CCO)(CC(=O)[O-])C(=O)[O-])N CCCCC(=NC(CCC(=O)[O-])C=O)N TP_Irb_34 5.7600000000000024e-05 bt0051 8 0.6 CCCCC(=NC(CCC(=O)[O-])(C=O)C(=O)[O-])N CCCCC1=NC(CC=O)(CC(=O)[O-])C(=O)N1 TP_Irb_35 4.8000000000000015e-05 bt0001 6 0.1 CCCCC1=NC(CCO)(CC(=O)[O-])C(=O)N1 CCCCC(=NC(CC=O)(CC(=O)[O-])C(=O)[O-])N TP_Irb_36 2.8800000000000012e-05 bt0001 7 0.1 CCCCC(=NC(CCO)(CC(=O)[O-])C(=O)[O-])N CCCCC(=NC(CCC(=O)[O-])(C(=O)[O-])C(=O)[O-])N TP_Irb_37 2.8800000000000012e-05 bt0003 8 0.3 CCCCC(=NC(CCC(=O)[O-])(C=O)C(=O)[O-])N CCCCC(=NC(CCC(=O)[O-])C(=O)[O-])N TP_Irb_38 2.304000000000001e-05 bt0003 9 0.4 CCCCC(=NC(CCC(=O)[O-])C=O)N CCCCC1=NC(CCC(=O)[O-])(C(=O)N1)C(=O)[O-] TP_Irb_39 1.9200000000000006e-05 bt0003 7 0.1 CCCCC1=NC(CCC(=O)[O-])(C=O)C(=O)N1 CCCCC(=NC(CC=O)CC(=O)[O-])N TP_Irb_40 1.7280000000000007e-05 bt0051 8 0.1 CCCCC(=NC(CC=O)(CC(=O)[O-])C(=O)[O-])N CCCCC1=NC(CCC(=O)[O-])C(=O)N1 TP_Irb_41 9.600000000000003e-06 bt0051 8 0.5 CCCCC1=NC(CCC(=O)[O-])(C(=O)N1)C(=O)[O-] CCCCC(=NC(CC(=O)[O-])(CC(=O)[O-])C(=O)[O-])N TP_Irb_42 8.640000000000004e-06 bt0003 8 0.3 CCCCC(=NC(CC=O)(CC(=O)[O-])C(=O)[O-])N CCCCC(=NC(CC(=O)[O-])CC(=O)[O-])N TP_Irb_43 6.9120000000000034e-06 bt0003 9 0.4 CCCCC(=NC(CC=O)CC(=O)[O-])N CCCCC1=NC(CC(=O)[O-])(CC(=O)[O-])C(=O)N1 TP_Irb_44 4.8000000000000015e-06 bt0003 7 0.1 CCCCC1=NC(CC=O)(CC(=O)[O-])C(=O)N1 CCCCC(=NCCCC(=O)[O-])N TP_Irb_45 2.304000000000001e-06 bt0051 10 0.1 CCCCC(=NC(CCC(=O)[O-])C(=O)[O-])N /// Pathway name: Ket, Pathway id: https://envipath.org/package/da267d94-4545-4e2a-85ed-7ff03fa93655/pathway/e49abb73-6774-4b31-ac19-b6179ba23039 SMILES name combined_probability rules generation probability parent CCC12CC(=C)C3C(C1CCC2(C#C)O)CCC4=CC(=O)CCC34 Ket 1 0 1 CCC12CC(=C)C3C4CCC(=O)C=C4CCC3C2CCC1(C=C)O TP_Ket_1 0.5 bt0070 1 0.5 CCC12CC(=C)C3C(C1CCC2(C#C)O)CCC4=CC(=O)CCC34 CCC12CC(=C)C3C4CCC(=O)C=C4CCC3C2CCC1(CC=O)O TP_Ket_2 0.5 bt0020 1 0.5 CCC12CC(=C)C3C(C1CCC2(C#C)O)CCC4=CC(=O)CCC34 CCC12CC(=C)C3C4CCC(=O)C=C4CCC3C2CCC1(CC(=O)[O-])O TP_Ket_3 0.1 bt0003 2 0.2 CCC12CC(=C)C3C4CCC(=O)C=C4CCC3C2CCC1(CC=O)O CC(=O)[O-] TP_Ket_4 0.030000000000000006 bt0427 3 0.30000000000000004 CCC12CC(=C)C3C4CCC(=O)C=C4CCC3C2CCC1(CC(=O)[O-])O CCC12CC(=C)C3C4CCC(=O)C=C4CCC3C2CCC1=O TP_Ket_5 0.030000000000000006 bt0427 3 0.30000000000000004 CCC12CC(=C)C3C4CCC(=O)C=C4CCC3C2CCC1(CC(=O)[O-])O /// Pathway name: Lum, Pathway id: https://envipath.org/package/da267d94-4545-4e2a-85ed-7ff03fa93655/pathway/18eb1709-e5eb-4398-80fa-290ea0e49ecd SMILES name combined_probability rules generation probability parent CC1=CC(=C(C=C1)NC2=C(C=CC=C2Cl)F)CC(=O)O Lum 1 0 1 C1=CC(=C(C(=C1)Cl)N)F TP_Lum_1 0.5 bt0374 1 0.5 CC1=CC(=C(C=C1)NC2=C(C=CC=C2Cl)F)CC(=O)O CC1=CC(=C(C(=C1)CC(=O)O)O)O TP_Lum_2 0.5 bt0374 1 0.5 CC1=CC(=C(C=C1)NC2=C(C=CC=C2Cl)F)CC(=O)O C1=CC(=C(C=C1)N)F TP_Lum_3 0.2 bt0029 2 0.4 C1=CC(=C(C(=C1)Cl)N)F CC1=CC=C(C(=C1)CC(=O)O)NC2=C(C=CC=C2)F TP_Lum_4 0.1 bt0029 1 0.1 CC1=CC(=C(C=C1)NC2=C(C=CC=C2Cl)F)CC(=O)O N TP_Lum_5 0.08000000000000002 bt0065 3 0.4 C1=CC(=C(C=C1)N)F C1=CC(=C(C(=C1)F)O)O TP_Lum_6 0.08000000000000002 bt0065 3 0.4 C1=CC(=C(C=C1)N)F C(=C/C(=O)[O-])/C=C(\C(=O)[O-])/F TP_Lum_7 0.08000000000000002 bt0254 4 1.0 C1=CC(=C(C(=C1)F)O)O CC1=CC=C(C(=C1)CC(=O)O)N TP_Lum_8 0.05 bt0374 2 0.5 CC1=CC=C(C(=C1)CC(=O)O)NC2=C(C=CC=C2)F /// Pathway name: Met, Pathway id: https://envipath.org/package/da267d94-4545-4e2a-85ed-7ff03fa93655/pathway/26daa938-5d7b-4954-9916-24b6cbe7498f SMILES name combined_probability rules generation probability parent CN(C)C(=N)N=C(N)N Met 1 0 1 C=O TP_Met_1 0.2 bt0063 1 0.2 CN(C)C(=N)N=C(N)N CNC(=N)N=C(N)N TP_Met_2 0.2 bt0063 1 0.2 CN(C)C(=N)N=C(N)N C(=N)(N)N=C(N)N TP_Met_3 0.04000000000000001 bt0063 2 0.2 CNC(=N)N=C(N)N /// Pathway name: Mir, Pathway id: https://envipath.org/package/da267d94-4545-4e2a-85ed-7ff03fa93655/pathway/ed9a4223-f72c-4d1c-b251-bc22f0ff82d4 SMILES name combined_probability rules generation probability parent CN1CCN2C(C1)C3=CC=CC=C3CC4=C2N=CC=C4 Mir 1 0 1 C=O TP_Mir_1 0.3 bt0063 1 0.3 CN1CCN2C(C1)C3=CC=CC=C3CC4=C2N=CC=C4 C1=CC2=C(C=C1)C3CNCCN3C4=NC=CC=C4C2 TP_Mir_2 0.3 bt0063 1 0.3 CN1CCN2C(C1)C3=CC=CC=C3CC4=C2N=CC=C4 CNCC1C2=C(C=CC=C2)CC3=CC=CN=C3N1CC=O TP_Mir_3 0.3 bt0063 1 0.3 CN1CCN2C(C1)C3=CC=CC=C3CC4=C2N=CC=C4 CN(CC=O)CC1C2=C(C=CC=C2)CC3=CC=CN=C3N1 TP_Mir_4 0.3 bt0063 1 0.3 CN1CCN2C(C1)C3=CC=CC=C3CC4=C2N=CC=C4 CNCCN1C(C=O)C2=C(C=CC=C2)CC3=CC=CN=C31 TP_Mir_5 0.3 bt0063 1 0.3 CN1CCN2C(C1)C3=CC=CC=C3CC4=C2N=CC=C4 CN1CCNC2=NC=CC=C2CC3=C(C=CC=C3)C(=O)C1 TP_Mir_6 0.3 bt0063 1 0.3 CN1CCN2C(C1)C3=CC=CC=C3CC4=C2N=CC=C4 CNCCN1C(C2=C(C=CC=C2)CC3=CC=CN=C31)C(=O)[O-] TP_Mir_7 0.24 bt0003 2 0.8 CNCCN1C(C=O)C2=C(C=CC=C2)CC3=CC=CN=C31 CNCC1C2=C(C=CC=C2)CC3=CC=CN=C3N1CC(=O)[O-] TP_Mir_8 0.21 bt0003 2 0.7 CNCC1C2=C(C=CC=C2)CC3=CC=CN=C3N1CC=O CN(CC1C2=C(C=CC=C2)CC3=CC=CN=C3N1)CC(=O)[O-] TP_Mir_9 0.15 bt0003 2 0.5 CN(CC=O)CC1C2=C(C=CC=C2)CC3=CC=CN=C3N1 C1=CC2=C(C=C1)C(=O)CNCCNC3=NC=CC=C3C2 TP_Mir_10 0.12 bt0063 2 0.2 CN1CCNC2=NC=CC=C2CC3=C(C=CC=C3)C(=O)C1 CNCC(=O)C1=C(C=CC=C1)CC2=CC=CN=C2NCC=O TP_Mir_11 0.12 bt0063 2 0.2 CN1CCNC2=NC=CC=C2CC3=C(C=CC=C3)C(=O)C1 CNCCNC1=NC=CC=C1CC2=C(C=CC=C2)C(=O)C=O TP_Mir_12 0.12 bt0063 2 0.2 CN1CCNC2=NC=CC=C2CC3=C(C=CC=C3)C(=O)C1 CN(CC=O)CC(=O)C1=C(C=CC=C1)CC2=CC=CN=C2N TP_Mir_13 0.12 bt0063 2 0.2 CN1CCNC2=NC=CC=C2CC3=C(C=CC=C3)C(=O)C1 CN1CCNC2=NC=CC=C2CC3=C(C=CC=C3)OC(=O)C1 TP_Mir_14 0.09 bt0071 2 0.3 CN1CCNC2=NC=CC=C2CC3=C(C=CC=C3)C(=O)C1 CN1CCNC2=NC=CC=C2CC3=C(C=CC=C3)C(=O)OC1 TP_Mir_15 0.09 bt0071 2 0.3 CN1CCNC2=NC=CC=C2CC3=C(C=CC=C3)C(=O)C1 CNCC(=O)C1=C(C=CC=C1)CC2=CC=CN=C2NCC(=O)[O-] TP_Mir_16 0.072 bt0003 3 0.2 CNCC(=O)C1=C(C=CC=C1)CC2=CC=CN=C2NCC=O CNCCNC1=NC=CC=C1CC2=C(C=CC=C2)C(=O)C(=O)[O-] TP_Mir_17 0.072 bt0003 3 0.1 CNCCNC1=NC=CC=C1CC2=C(C=CC=C2)C(=O)C=O CN TP_Mir_18 0.06 bt0063,bt0063 2 0.2 CNCC1C2=C(C=CC=C2)CC3=CC=CN=C3N1CC=O,CNCCN1C(C=O)C2=C(C=CC=C2)CC3=CC=CN=C31 CNCC=O TP_Mir_19 0.06 bt0063,bt0063 2 0.2 CN(CC=O)CC1C2=C(C=CC=C2)CC3=CC=CN=C3N1,CNCCN1C(C=O)C2=C(C=CC=C2)CC3=CC=CN=C31 C(=O)C=O TP_Mir_20 0.06 bt0063,bt0063 2 0.2 CNCC1C2=C(C=CC=C2)CC3=CC=CN=C3N1CC=O,CN(CC=O)CC1C2=C(C=CC=C2)CC3=CC=CN=C3N1 CNCC1C2=C(C=CC=C2)CC3=CC=CN=C3N1 TP_Mir_21 0.06 bt0063,bt0063 2 0.2 CNCC1C2=C(C=CC=C2)CC3=CC=CN=C3N1CC=O,CN(CC=O)CC1C2=C(C=CC=C2)CC3=CC=CN=C3N1 C1=CC2=C(C=C1)C(C=O)NC3=NC=CC=C3C2 TP_Mir_22 0.06 bt0063,bt0063 2 0.2 CN(CC=O)CC1C2=C(C=CC=C2)CC3=CC=CN=C3N1,CNCCN1C(C=O)C2=C(C=CC=C2)CC3=CC=CN=C31 C1=CC2=C(C=C1)C(CNCC=O)NC3=NC=CC=C3C2 TP_Mir_23 0.06 bt0063,bt0063 2 0.2 C1=CC2=C(C=C1)C3CNCCN3C4=NC=CC=C4C2,CN(CC=O)CC1C2=C(C=CC=C2)CC3=CC=CN=C3N1 C1=CC2=C(C=C1)C(C=O)N(CCN)C3=NC=CC=C3C2 TP_Mir_24 0.06 bt0063,bt0063 2 0.2 C1=CC2=C(C=C1)C3CNCCN3C4=NC=CC=C4C2,CNCCN1C(C=O)C2=C(C=CC=C2)CC3=CC=CN=C31 C1=CC2=C(C=C1)C(CN)N(CC=O)C3=NC=CC=C3C2 TP_Mir_25 0.06 bt0063,bt0063 2 0.2 C1=CC2=C(C=C1)C3CNCCN3C4=NC=CC=C4C2,CNCC1C2=C(C=CC=C2)CC3=CC=CN=C3N1CC=O C1=CC2=C(C=C1)C(C=O)N(CC=O)C3=NC=CC=C3C2 TP_Mir_26 0.06 bt0063,bt0063 2 0.2 CNCC1C2=C(C=CC=C2)CC3=CC=CN=C3N1CC=O,CNCCN1C(C=O)C2=C(C=CC=C2)CC3=CC=CN=C31 CN(CC(=O)C1=C(C=CC=C1)CC2=CC=CN=C2N)CC(=O)[O-] TP_Mir_27 0.06 bt0003 3 0.2 CN(CC=O)CC(=O)C1=C(C=CC=C1)CC2=CC=CN=C2N N TP_Mir_28 0.048 bt0063 3 0.8 CN C1=CC(=C(C=C1)C(=O)CNCC=O)CC2=CC=CN=C2N TP_Mir_29 0.048 bt0063 3 0.4 C1=CC2=C(C=C1)C(=O)CNCCNC3=NC=CC=C3C2 C1=CC(=C(C=C1)C(=O)CN)CC2=CC=CN=C2NCC=O TP_Mir_30 0.048 bt0063 3 0.4 C1=CC2=C(C=C1)C(=O)CNCCNC3=NC=CC=C3C2 C1=CC(=C(C=C1)C(=O)C=O)CC2=CC=CN=C2NCCN TP_Mir_31 0.048 bt0063 3 0.4 C1=CC2=C(C=C1)C(=O)CNCCNC3=NC=CC=C3C2 CN(CCNC1=NC=CC=C1CC2=C(C=CC=C2)O)CC(=O)[O-] TP_Mir_32 0.045 bt0024 3 0.5 CN1CCNC2=NC=CC=C2CC3=C(C=CC=C3)OC(=O)C1 CN(CCNC1=NC=CC=C1CC2=C(C=CC=C2)C(=O)[O-])CO TP_Mir_33 0.045 bt0024 3 0.5 CN1CCNC2=NC=CC=C2CC3=C(C=CC=C3)C(=O)OC1 C(=O)C(=O)[O-] TP_Mir_34 0.042 bt0063 3 0.2 CNCC1C2=C(C=CC=C2)CC3=CC=CN=C3N1CC(=O)[O-] C1=CC2=C(C=C1)C(CN)N(CC(=O)[O-])C3=NC=CC=C3C2 TP_Mir_35 0.042 bt0063 3 0.2 CNCC1C2=C(C=CC=C2)CC3=CC=CN=C3N1CC(=O)[O-] C1=CC2=C(C=C1)C(C=O)N(CC(=O)[O-])C3=NC=CC=C3C2 TP_Mir_36 0.042 bt0063 3 0.2 CNCC1C2=C(C=CC=C2)CC3=CC=CN=C3N1CC(=O)[O-] CNCC(=O)[O-] TP_Mir_37 0.041999999999999996 bt0003 3 0.2 CNCC=O C1=CC2=C(C=C1)C(C(=O)[O-])N(CC=O)C3=NC=CC=C3C2 TP_Mir_38 0.041999999999999996 bt0003 3 0.1 C1=CC2=C(C=C1)C(C=O)N(CC=O)C3=NC=CC=C3C2 C1=CC2=C(C=C1)C(=O)OCNCCNC3=NC=CC=C3C2 TP_Mir_39 0.036 bt0071 3 0.3 C1=CC2=C(C=C1)C(=O)CNCCNC3=NC=CC=C3C2 C1=CC2=C(C=C1)OC(=O)CNCCNC3=NC=CC=C3C2 TP_Mir_40 0.036 bt0071 3 0.3 C1=CC2=C(C=C1)C(=O)CNCCNC3=NC=CC=C3C2 C1=CC2=C(C=C1)C(C(=O)[O-])N(CCN)C3=NC=CC=C3C2 TP_Mir_41 0.036 bt0003 3 0.1 C1=CC2=C(C=C1)C(C=O)N(CCN)C3=NC=CC=C3C2 C1=CC2=C(C=C1)C(C3=CC=CN=C3N4CCNCC24)O TP_Mir_42 0.03 bt0242 2 0.1 C1=CC2=C(C=C1)C3CNCCN3C4=NC=CC=C4C2 C1=CC2=C(C=C1)C(C(=O)[O-])NC3=NC=CC=C3C2 TP_Mir_43 0.03 bt0003 3 0.1 C1=CC2=C(C=C1)C(C=O)NC3=NC=CC=C3C2 C1=CC2=C(C=C1)C(CNCC(=O)[O-])NC3=NC=CC=C3C2 TP_Mir_44 0.03 bt0063,bt0003 3 0.2 CN(CC1C2=C(C=CC=C2)CC3=CC=CN=C3N1)CC(=O)[O-],C1=CC2=C(C=C1)C(CNCC=O)NC3=NC=CC=C3C2 C1=CC2=C(C=C1)C(C(=O)[O-])N(CC(=O)[O-])C3=NC=CC=C3C2 TP_Mir_45 0.0252 bt0003 4 0.6 C1=CC2=C(C=C1)C(C=O)N(CC(=O)[O-])C3=NC=CC=C3C2 C1=CC(=C(C=C1)C(=O)[O-])CC2=CC=CN=C2NCCNCO TP_Mir_46 0.025199999999999997 bt0024 4 0.7 C1=CC2=C(C=C1)C(=O)OCNCCNC3=NC=CC=C3C2 C1=CC(=C(C=C1)O)CC2=CC=CN=C2NCCNCC(=O)[O-] TP_Mir_47 0.025199999999999997 bt0024 4 0.5 C1=CC2=C(C=C1)OC(=O)CNCCNC3=NC=CC=C3C2 C(C=O)N TP_Mir_48 0.024 bt0063 3 0.4 CNCC=O CNCCN1CC2=C(C=CC=C2)CC3=CC=CN=C31 TP_Mir_49 0.024 bt0051 3 0.1 CNCCN1C(C2=C(C=CC=C2)CC3=CC=CN=C31)C(=O)[O-] CNCC(=O)C1=C(C=CC=C1)CC2=CC=CN=C2N TP_Mir_50 0.024 bt0063,bt0063 3 0.2 CNCC(=O)C1=C(C=CC=C1)CC2=CC=CN=C2NCC=O,CN(CC=O)CC(=O)C1=C(C=CC=C1)CC2=CC=CN=C2N /// Pathway name: Mom, Pathway id: https://envipath.org/package/da267d94-4545-4e2a-85ed-7ff03fa93655/pathway/85ec868b-fbfa-4e8e-963d-72b0c5767376 SMILES name combined_probability rules generation probability parent CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CCl)OC(=O)C5=CC=CO5)C)O)Cl)C Mom 1 0 1 CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(C(CC2(C)C1(C(=O)CO)OC(=O)C5=CC=CO5)O)Cl TP_Mom_1 0.6 bt0022 1 0.6 CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CCl)OC(=O)C5=CC=CO5)C)O)Cl)C C1=COC(=C1)C(=O)[O-] TP_Mom_2 0.5 bt0024 1 0.5 CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CCl)OC(=O)C5=CC=CO5)C)O)Cl)C CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(C(CC2(C)C1(C(=O)CCl)O)O)Cl TP_Mom_3 0.5 bt0024 1 0.5 CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CCl)OC(=O)C5=CC=CO5)C)O)Cl)C CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(C(=O)CC2(C)C1(C(=O)CCl)OC(=O)C5=CC=CO5)Cl TP_Mom_4 0.4 bt0002 1 0.4 CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CCl)OC(=O)C5=CC=CO5)C)O)Cl)C CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(C(CC2(C)C1(C(=O)CO)O)O)Cl TP_Mom_5 0.3 bt0022 2 0.3 CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(C(CC2(C)C1(C(=O)CCl)O)O)Cl CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(C(=O)CC2(C)C1(C(=O)CO)OC(=O)C5=CC=CO5)Cl TP_Mom_6 0.24 bt0022 2 0.6 CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(C(=O)CC2(C)C1(C(=O)CCl)OC(=O)C5=CC=CO5)Cl CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(C(=O)CC2(C)C1(C(=O)CCl)O)Cl TP_Mom_7 0.2 bt0024 2 0.2 CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(C(=O)CC2(C)C1(C(=O)CCl)OC(=O)C5=CC=CO5)Cl CC12C=CC(=O)C=C2CCC3C4CC(C)(C(C(=O)CCl)(C4(C)CC(C31Cl)O)OC(=O)C5=CC=CO5)O TP_Mom_8 0.15 bt0241 1 0.15 CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CCl)OC(=O)C5=CC=CO5)C)O)Cl)C CC1CC2C(C)(CC(C3(C4(C)C=CC(=O)C=C4CCC23O)Cl)O)C1(C(=O)CCl)OC(=O)C5=CC=CO5 TP_Mom_9 0.15 bt0241 1 0.15 CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CCl)OC(=O)C5=CC=CO5)C)O)Cl)C CC1CC2(C3CCC4=CC(=O)C=CC4(C)C3(C(CC2(C)C1(C(=O)CCl)OC(=O)C5=CC=CO5)O)Cl)O TP_Mom_10 0.15 bt0241 1 0.15 CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CCl)OC(=O)C5=CC=CO5)C)O)Cl)C CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(C(CC2(C)C1(C(=O)C=O)OC(=O)C5=CC=CO5)O)Cl TP_Mom_11 0.12 bt0001 2 0.2 CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(C(CC2(C)C1(C(=O)CO)OC(=O)C5=CC=CO5)O)Cl CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(C(=O)CC2(C)C1(C(=O)CO)O)Cl TP_Mom_12 0.12 bt0022 3 0.3 CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(C(=O)CC2(C)C1(C(=O)CCl)O)Cl CC1CC2C3CCC4=CC(=O)C=CC4(C)C3C(CC2(C)C1(C(=O)CCl)OC(=O)C5=CC=CO5)O TP_Mom_13 0.1 bt0029 1 0.1 CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CCl)OC(=O)C5=CC=CO5)C)O)Cl)C CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(C(CC2(C)C1(C(=O)C)OC(=O)C5=CC=CO5)O)Cl TP_Mom_14 0.1 bt0029 1 0.1 CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CCl)OC(=O)C5=CC=CO5)C)O)Cl)C CC12C=CC(=O)C=C2CCC3C4CC(C)(C(C(=O)CO)(C4(C)CC(C31Cl)O)OC(=O)C5=CC=CO5)O TP_Mom_15 0.09 bt0241,bt0022 2 0.15 CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(C(CC2(C)C1(C(=O)CO)OC(=O)C5=CC=CO5)O)Cl,CC12C=CC(=O)C=C2CCC3C4CC(C)(C(C(=O)CCl)(C4(C)CC(C31Cl)O)OC(=O)C5=CC=CO5)O CC1CC2(C3CCC4=CC(=O)C=CC4(C)C3(C(CC2(C)C1(C(=O)CO)OC(=O)C5=CC=CO5)O)Cl)O TP_Mom_16 0.09 bt0241,bt0022 2 0.15 CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(C(CC2(C)C1(C(=O)CO)OC(=O)C5=CC=CO5)O)Cl,CC1CC2(C3CCC4=CC(=O)C=CC4(C)C3(C(CC2(C)C1(C(=O)CCl)OC(=O)C5=CC=CO5)O)Cl)O CC1CC2C(C)(CC(C3(C4(C)C=CC(=O)C=C4CCC23O)Cl)O)C1(C(=O)CO)OC(=O)C5=CC=CO5 TP_Mom_17 0.09 bt0241,bt0022 2 0.15 CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(C(CC2(C)C1(C(=O)CO)OC(=O)C5=CC=CO5)O)Cl,CC1CC2C(C)(CC(C3(C4(C)C=CC(=O)C=C4CCC23O)Cl)O)C1(C(=O)CCl)OC(=O)C5=CC=CO5 CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(C(CC2(C)C1(C(=O)C)O)O)Cl TP_Mom_18 0.06 bt0024 2 0.1 CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(C(CC2(C)C1(C(=O)C)OC(=O)C5=CC=CO5)O)Cl CC12C=CC(=O)C=C2CCC3C4CC(C)(C(C(=O)CCl)(C4(C)CC(C31Cl)O)O)O TP_Mom_19 0.06 bt0024 2 0.4 CC12C=CC(=O)C=C2CCC3C4CC(C)(C(C(=O)CCl)(C4(C)CC(C31Cl)O)OC(=O)C5=CC=CO5)O CC1CC2C(C)(CC(C3(C4(C)C=CC(=O)C=C4CCC23O)Cl)O)C1(C(=O)CCl)O TP_Mom_20 0.06 bt0024 2 0.4 CC1CC2C(C)(CC(C3(C4(C)C=CC(=O)C=C4CCC23O)Cl)O)C1(C(=O)CCl)OC(=O)C5=CC=CO5 CC1CC2(C3CCC4=CC(=O)C=CC4(C)C3(C(CC2(C)C1(C(=O)CCl)O)O)Cl)O TP_Mom_21 0.06 bt0024 2 0.4 CC1CC2(C3CCC4=CC(=O)C=CC4(C)C3(C(CC2(C)C1(C(=O)CCl)OC(=O)C5=CC=CO5)O)Cl)O CC1CC2C3CCC4=CC(=O)C=CC4(C)C3C(CC2(C)C1(C(=O)CO)OC(=O)C5=CC=CO5)O TP_Mom_22 0.06 bt0022 2 0.6 CC1CC2C3CCC4=CC(=O)C=CC4(C)C3C(CC2(C)C1(C(=O)CCl)OC(=O)C5=CC=CO5)O CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(C(=O)CC2(C)C1(C(=O)C)OC(=O)C5=CC=CO5)Cl TP_Mom_23 0.06 bt0002 2 0.1 CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(C(CC2(C)C1(C(=O)C)OC(=O)C5=CC=CO5)O)Cl CC12C=CC(=O)C=C2CCC3C4CC(C)(C(C(=O)CCl)(C4(C)CC(=O)C31Cl)OC(=O)C5=CC=CO5)O TP_Mom_24 0.06 bt0241 2 0.15 CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(C(=O)CC2(C)C1(C(=O)CCl)OC(=O)C5=CC=CO5)Cl CC1CC2(C3CCC4=CC(=O)C=CC4(C)C3(C(=O)CC2(C)C1(C(=O)CCl)OC(=O)C5=CC=CO5)Cl)O TP_Mom_25 0.06 bt0241 2 0.15 CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(C(=O)CC2(C)C1(C(=O)CCl)OC(=O)C5=CC=CO5)Cl CC1CC2C(C)(CC(=O)C3(C4(C)C=CC(=O)C=C4CCC23O)Cl)C1(C(=O)CCl)OC(=O)C5=CC=CO5 TP_Mom_26 0.06 bt0241 2 0.15 CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(C(=O)CC2(C)C1(C(=O)CCl)OC(=O)C5=CC=CO5)Cl CC1CC2C3CCC4=CC(=O)C=CC4(C)C3C(CC2(C)C1(C(=O)CCl)O)O TP_Mom_27 0.05 bt0029,bt0024 2 0.1 CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(C(CC2(C)C1(C(=O)CCl)O)O)Cl,CC1CC2C3CCC4=CC(=O)C=CC4(C)C3C(CC2(C)C1(C(=O)CCl)OC(=O)C5=CC=CO5)O CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(C(CC2(C)C1(C(=O)C=O)O)O)Cl TP_Mom_28 0.048 bt0024 3 0.4 CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(C(CC2(C)C1(C(=O)C=O)OC(=O)C5=CC=CO5)O)Cl CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(C(=O)CC2(C)C1(C(=O)C=O)OC(=O)C5=CC=CO5)Cl TP_Mom_29 0.048 bt0001,bt0002 3 0.2 CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(C(=O)CC2(C)C1(C(=O)CO)OC(=O)C5=CC=CO5)Cl,CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(C(CC2(C)C1(C(=O)C=O)OC(=O)C5=CC=CO5)O)Cl CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(C(CC2(C)C1(C(=O)C(=O)[O-])OC(=O)C5=CC=CO5)O)Cl TP_Mom_30 0.048 bt0003 3 0.4 CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(C(CC2(C)C1(C(=O)C=O)OC(=O)C5=CC=CO5)O)Cl CC(=O)CC1C2CCC3=CC(=O)C=CC3(C)C2(C(CC1(C)C(C(=O)CCl)OC(=O)C4=CC=CO4)O)Cl TP_Mom_31 0.045000000000000005 bt0427 2 0.30000000000000004 CC12C=CC(=O)C=C2CCC3C4CC(C)(C(C(=O)CCl)(C4(C)CC(C31Cl)O)OC(=O)C5=CC=CO5)O CC1CC2C3CCC4=CC(=O)C=CC4(C)C3C(=O)CC2(C)C1(C(=O)CCl)OC(=O)C5=CC=CO5 TP_Mom_32 0.04000000000000001 bt0029,bt0002 2 0.1 CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(C(=O)CC2(C)C1(C(=O)CCl)OC(=O)C5=CC=CO5)Cl,CC1CC2C3CCC4=CC(=O)C=CC4(C)C3C(CC2(C)C1(C(=O)CCl)OC(=O)C5=CC=CO5)O CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(C(=O)CC2(C)C1(C(=O)C)O)Cl TP_Mom_33 0.036 bt0024 3 0.1 CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(C(=O)CC2(C)C1(C(=O)C)OC(=O)C5=CC=CO5)Cl CC12C=CC(=O)C=C2CCC3C4CC(C)(C(C(=O)CO)(C4(C)CC(C31Cl)O)O)O TP_Mom_34 0.036 bt0022 3 0.3 CC12C=CC(=O)C=C2CCC3C4CC(C)(C(C(=O)CCl)(C4(C)CC(C31Cl)O)O)O CC1CC2C(C)(CC(C3(C4(C)C=CC(=O)C=C4CCC23O)Cl)O)C1(C(=O)CO)O TP_Mom_35 0.036 bt0022 3 0.3 CC1CC2C(C)(CC(C3(C4(C)C=CC(=O)C=C4CCC23O)Cl)O)C1(C(=O)CCl)O CC1CC2(C3CCC4=CC(=O)C=CC4(C)C3(C(CC2(C)C1(C(=O)CO)O)O)Cl)O TP_Mom_36 0.036 bt0022 3 0.3 CC1CC2(C3CCC4=CC(=O)C=CC4(C)C3(C(CC2(C)C1(C(=O)CCl)O)O)Cl)O CC12C=CC(=O)C=C2CCC3C4CC(C)(C(C(=O)CO)(C4(C)CC(=O)C31Cl)OC(=O)C5=CC=CO5)O TP_Mom_37 0.036 bt0241,bt0022 3 0.15 CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(C(=O)CC2(C)C1(C(=O)CO)OC(=O)C5=CC=CO5)Cl,CC12C=CC(=O)C=C2CCC3C4CC(C)(C(C(=O)CCl)(C4(C)CC(=O)C31Cl)OC(=O)C5=CC=CO5)O CC1CC2(C3CCC4=CC(=O)C=CC4(C)C3(C(=O)CC2(C)C1(C(=O)CO)OC(=O)C5=CC=CO5)Cl)O TP_Mom_38 0.036 bt0241,bt0022 3 0.15 CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(C(=O)CC2(C)C1(C(=O)CO)OC(=O)C5=CC=CO5)Cl,CC1CC2(C3CCC4=CC(=O)C=CC4(C)C3(C(=O)CC2(C)C1(C(=O)CCl)OC(=O)C5=CC=CO5)Cl)O CC1CC2C(C)(CC(=O)C3(C4(C)C=CC(=O)C=C4CCC23O)Cl)C1(C(=O)CO)OC(=O)C5=CC=CO5 TP_Mom_39 0.036 bt0241,bt0022 3 0.15 CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(C(=O)CC2(C)C1(C(=O)CO)OC(=O)C5=CC=CO5)Cl,CC1CC2C(C)(CC(=O)C3(C4(C)C=CC(=O)C=C4CCC23O)Cl)C1(C(=O)CCl)OC(=O)C5=CC=CO5 CC1CC2C3CCC4=CC(=O)C=CC4(C)C3C(CC2(C)C1(C(=O)CO)O)O TP_Mom_40 0.03 bt0022 3 0.3 CC1CC2C3CCC4=CC(=O)C=CC4(C)C3C(CC2(C)C1(C(=O)CCl)O)O CC(=O)CC1C2CCC3=CC(=O)C=CC3(C)C2(C(CC1(C)C(C(=O)CCl)O)O)Cl TP_Mom_41 0.027000000000000003 bt0024 3 0.30000000000000004 CC(=O)CC1C2CCC3=CC(=O)C=CC3(C)C2(C(CC1(C)C(C(=O)CCl)OC(=O)C4=CC=CO4)O)Cl CC(=O)CC1C2CCC3=CC(=O)C=CC3(C)C2(C(CC1(C)C(C(=O)CO)OC(=O)C4=CC=CO4)O)Cl TP_Mom_42 0.027000000000000003 bt0427,bt0022 3 0.30000000000000004 CC12C=CC(=O)C=C2CCC3C4CC(C)(C(C(=O)CO)(C4(C)CC(C31Cl)O)OC(=O)C5=CC=CO5)O,CC(=O)CC1C2CCC3=CC(=O)C=CC3(C)C2(C(CC1(C)C(C(=O)CCl)OC(=O)C4=CC=CO4)O)Cl CC1CC2C3CCC4=CC(=O)C=CC4(C)C3C(=O)CC2(C)C1(C(=O)CO)OC(=O)C5=CC=CO5 TP_Mom_43 0.024000000000000004 bt0022 3 0.6 CC1CC2C3CCC4=CC(=O)C=CC4(C)C3C(=O)CC2(C)C1(C(=O)CCl)OC(=O)C5=CC=CO5 CC12C=CC(=O)C=C2CCC3C4CC(C)(C(C(=O)CCl)(C4(C)CC(=O)C31Cl)O)O TP_Mom_44 0.024 bt0024 3 0.4 CC12C=CC(=O)C=C2CCC3C4CC(C)(C(C(=O)CCl)(C4(C)CC(=O)C31Cl)OC(=O)C5=CC=CO5)O CC1CC2(C3CCC4=CC(=O)C=CC4(C)C3(C(=O)CC2(C)C1(C(=O)CCl)O)Cl)O TP_Mom_45 0.024 bt0024 3 0.4 CC1CC2(C3CCC4=CC(=O)C=CC4(C)C3(C(=O)CC2(C)C1(C(=O)CCl)OC(=O)C5=CC=CO5)Cl)O CC1CC2C(C)(CC(=O)C3(C4(C)C=CC(=O)C=C4CCC23O)Cl)C1(C(=O)CCl)O TP_Mom_46 0.024 bt0024 3 0.4 CC1CC2C(C)(CC(=O)C3(C4(C)C=CC(=O)C=C4CCC23O)Cl)C1(C(=O)CCl)OC(=O)C5=CC=CO5 CC12C=CC(=O)C=C2CCC3(C4CC(C)(C(C(=O)CCl)(C4(C)CC(C13Cl)O)OC(=O)C5=CC=CO5)O)O TP_Mom_47 0.0225 bt0241,bt0241 2 0.15 CC12C=CC(=O)C=C2CCC3C4CC(C)(C(C(=O)CCl)(C4(C)CC(C31Cl)O)OC(=O)C5=CC=CO5)O,CC1CC2C(C)(CC(C3(C4(C)C=CC(=O)C=C4CCC23O)Cl)O)C1(C(=O)CCl)OC(=O)C5=CC=CO5 CC12C=CC(=O)C=C2CCC3C4(CC(C)(C(C(=O)CCl)(C4(C)CC(C31Cl)O)OC(=O)C5=CC=CO5)O)O TP_Mom_48 0.0225 bt0241,bt0241 2 0.15 CC12C=CC(=O)C=C2CCC3C4CC(C)(C(C(=O)CCl)(C4(C)CC(C31Cl)O)OC(=O)C5=CC=CO5)O,CC1CC2(C3CCC4=CC(=O)C=CC4(C)C3(C(CC2(C)C1(C(=O)CCl)OC(=O)C5=CC=CO5)O)Cl)O CC1CC2(C(C)(CC(C3(C4(C)C=CC(=O)C=C4CCC23O)Cl)O)C1(C(=O)CCl)OC(=O)C5=CC=CO5)O TP_Mom_49 0.0225 bt0241,bt0241 2 0.15 CC1CC2C(C)(CC(C3(C4(C)C=CC(=O)C=C4CCC23O)Cl)O)C1(C(=O)CCl)OC(=O)C5=CC=CO5,CC1CC2(C3CCC4=CC(=O)C=CC4(C)C3(C(CC2(C)C1(C(=O)CCl)OC(=O)C5=CC=CO5)O)Cl)O CC1CC2C3CCC4=CC(=O)C=CC4(C)C3C(=O)CC2(C)C1(C(=O)CCl)O TP_Mom_50 0.020000000000000004 bt0029,bt0024 3 0.1 CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(C(=O)CC2(C)C1(C(=O)CCl)O)Cl,CC1CC2C3CCC4=CC(=O)C=CC4(C)C3C(=O)CC2(C)C1(C(=O)CCl)OC(=O)C5=CC=CO5 /// Pathway name: Nal, Pathway id: https://envipath.org/package/da267d94-4545-4e2a-85ed-7ff03fa93655/pathway/77ea9063-b987-4239-95a1-bbcccabc34e9 SMILES name combined_probability rules generation probability parent COCCOCCOCCOCCOCCOCCOCCOC1CCC2(C3CC4=C5C2(C1OC5=C(C=C4)O)CCN3CC=C)O Nal 1 0 1 C=CCN1CCC23C4=C5C=C(C(=C4OC3C(CCC2(C1C5)O)OCCOCCOCCOCCOCCOCCOCCOC)O)O TP_Nal_1 0.5 bt0014 1 0.5 COCCOCCOCCOCCOCCOCCOCCOC1CCC2(C3CC4=C5C2(C1OC5=C(C=C4)O)CCN3CC=C)O C=CC=O TP_Nal_2 0.3 bt0063 1 0.3 COCCOCCOCCOCCOCCOCCOCCOC1CCC2(C3CC4=C5C2(C1OC5=C(C=C4)O)CCN3CC=C)O COCCOCCOCCOCCOCCOCCOCCOC1CCC2(C3CC4=CC=C(C5=C4C2(CCN3)C1O5)O)O TP_Nal_3 0.3 bt0063 1 0.3 COCCOCCOCCOCCOCCOCCOCCOC1CCC2(C3CC4=C5C2(C1OC5=C(C=C4)O)CCN3CC=C)O C=CCNC1CC2=CC=C(C3=C2C4(CC=O)C(C(CCC14O)OCCOCCOCCOCCOCCOCCOCCOC)O3)O TP_Nal_4 0.3 bt0063 1 0.3 COCCOCCOCCOCCOCCOCCOCCOC1CCC2(C3CC4=C5C2(C1OC5=C(C=C4)O)CCN3CC=C)O C=CCNCCC12C3=C4C(=CC=C3CC(=O)C2(CCC(C1O4)OCCOCCOCCOCCOCCOCCOCCOC)O)O TP_Nal_5 0.3 bt0063 1 0.3 COCCOCCOCCOCCOCCOCCOCCOC1CCC2(C3CC4=C5C2(C1OC5=C(C=C4)O)CCN3CC=C)O C=CC(=O)[O-] TP_Nal_6 0.24 bt0003 2 0.8 C=CC=O C=CCN TP_Nal_7 0.15 bt0063 2 0.4 C=CCNCCC12C3=C4C(=CC=C3CC(=O)C2(CCC(C1O4)OCCOCCOCCOCCOCCOCCOCCOC)O)O COCCOCCOCCOCCOCCOCCOCCOC1CCC2(C(=O)CC3=CC=C(C4=C3C2(CCN)C1O4)O)O TP_Nal_8 0.15 bt0063 2 0.4 C=CCNCCC12C3=C4C(=CC=C3CC(=O)C2(CCC(C1O4)OCCOCCOCCOCCOCCOCCOCCOC)O)O COCCOCCOCCOCCOCCOCCOCCOC1CCC2(C3CC4=C5C(=C(C(=C4)O)O)OC1C52CCN3)O TP_Nal_9 0.15 bt0014 2 0.5 COCCOCCOCCOCCOCCOCCOCCOC1CCC2(C3CC4=CC=C(C5=C4C2(CCN3)C1O5)O)O COCCOCCOCCOCCOCCOCCOCCOC1CCC2(C(=O)CC3=CC=C(C4=C3C2(CC=O)C1O4)O)O TP_Nal_10 0.15 bt0063 2 0.4 C=CCNCCC12C3=C4C(=CC=C3CC(=O)C2(CCC(C1O4)OCCOCCOCCOCCOCCOCCOCCOC)O)O COCCOCCOCCOCCOCCOCCOCCOC1CCC2(C(CC3=CC=C(C4=C3C2(CC=O)C1O4)O)N)O TP_Nal_11 0.12 bt0063,bt0063 2 0.4 COCCOCCOCCOCCOCCOCCOCCOC1CCC2(C3CC4=CC=C(C5=C4C2(CCN3)C1O5)O)O,C=CCNC1CC2=CC=C(C3=C2C4(CC=O)C(C(CCC14O)OCCOCCOCCOCCOCCOCCOCCOC)O3)O C=CCNC1CC2=CC=C(C3=C2C4(CC(=O)[O-])C(C(CCC14O)OCCOCCOCCOCCOCCOCCOCCOC)O3)O TP_Nal_12 0.12 bt0003 2 0.4 C=CCNC1CC2=CC=C(C3=C2C4(CC=O)C(C(CCC14O)OCCOCCOCCOCCOCCOCCOCCOC)O3)O CCCN1CCC23C4=C5C(=CC=C4CC1C3(CCC(C2O5)OCCOCCOCCOCCOCCOCCOCCOC)O)O TP_Nal_13 0.1 bt0291 1 0.1 COCCOCCOCCOCCOCCOCCOCCOC1CCC2(C3CC4=C5C2(C1OC5=C(C=C4)O)CCN3CC=C)O C=CCN1CCC23C4=C(C(=CC=C4CC1C3(CCC(C2O)OCCOCCOCCOCCOCCOCCOCCOC)O)O)O TP_Nal_14 0.1 bt0158 1 0.1 COCCOCCOCCOCCOCCOCCOCCOC1CCC2(C3CC4=C5C2(C1OC5=C(C=C4)O)CCN3CC=C)O N TP_Nal_15 0.09 bt0063 3 0.6 C=CCN C=CCN1CCC23C(=O)/C(=C\C=C(/C(=O)[O-])\O)/CC1C3(CCC(C2O)OCCOCCOCCOCCOCCOCCOCCOC)O TP_Nal_16 0.07500000000000001 bt0342 2 0.75 C=CCN1CCC23C4=C(C(=CC=C4CC1C3(CCC(C2O)OCCOCCOCCOCCOCCOCCOCCOC)O)O)O COCCOCCOCCOCCOCCOCCOCCOC1CCC2(C(=O)CC3=CC=C(C4=C3C2(CC(=O)[O-])C1O4)O)O TP_Nal_17 0.06 bt0003 3 0.4 COCCOCCOCCOCCOCCOCCOCCOC1CCC2(C(=O)CC3=CC=C(C4=C3C2(CC=O)C1O4)O)O CCCN1CCC23C4=C5C=C(C(=C4OC3C(CCC2(C1C5)O)OCCOCCOCCOCCOCCOCCOCCOC)O)O TP_Nal_18 0.05 bt0014 2 0.5 CCCN1CCC23C4=C5C(=CC=C4CC1C3(CCC(C2O5)OCCOCCOCCOCCOCCOCCOCCOC)O)O COCCOCCOCCOCCOCCOCCOCCOC1CCC2(C(CC3=CC=C(C4=C3C2(CC(=O)[O-])C1O4)O)N)O TP_Nal_19 0.048 bt0003,bt0063 3 0.4 COCCOCCOCCOCCOCCOCCOCCOC1CCC2(C(CC3=CC=C(C4=C3C2(CC=O)C1O4)O)N)O,C=CCNC1CC2=CC=C(C3=C2C4(CC(=O)[O-])C(C(CCC14O)OCCOCCOCCOCCOCCOCCOCCOC)O3)O CCC=O TP_Nal_20 0.03 bt0063 2 0.3 CCCN1CCC23C4=C5C(=CC=C4CC1C3(CCC(C2O5)OCCOCCOCCOCCOCCOCCOCCOC)O)O COCCOCCOCCOCCOCCOCCOCCOC1CCC2(C3CC4=CC=C(C(=C4C2(CCN3)C1O)O)O)O TP_Nal_21 0.03 bt0158 2 0.1 COCCOCCOCCOCCOCCOCCOCCOC1CCC2(C3CC4=CC=C(C5=C4C2(CCN3)C1O5)O)O CCCNC1CC2=CC=C(C3=C2C4(CC=O)C(C(CCC14O)OCCOCCOCCOCCOCCOCCOCCOC)O3)O TP_Nal_22 0.03 bt0291,bt0063 2 0.1 C=CCNC1CC2=CC=C(C3=C2C4(CC=O)C(C(CCC14O)OCCOCCOCCOCCOCCOCCOCCOC)O3)O,CCCN1CCC23C4=C5C(=CC=C4CC1C3(CCC(C2O5)OCCOCCOCCOCCOCCOCCOCCOC)O)O CCCNCCC12C3=C4C(=CC=C3CC(=O)C2(CCC(C1O4)OCCOCCOCCOCCOCCOCCOCCOC)O)O TP_Nal_23 0.03 bt0291,bt0063 2 0.1 C=CCNCCC12C3=C4C(=CC=C3CC(=O)C2(CCC(C1O4)OCCOCCOCCOCCOCCOCCOCCOC)O)O,CCCN1CCC23C4=C5C(=CC=C4CC1C3(CCC(C2O5)OCCOCCOCCOCCOCCOCCOCCOC)O)O C=CCNC1CC2=CC=C(C(=C2C3(CC=O)C(C(CCC13O)OCCOCCOCCOCCOCCOCCOCCOC)O)O)O TP_Nal_24 0.03 bt0158 2 0.1 C=CCNC1CC2=CC=C(C3=C2C4(CC=O)C(C(CCC14O)OCCOCCOCCOCCOCCOCCOCCOC)O3)O C=CCNCCC12C3=C(C(=CC=C3CC(=O)C2(CCC(C1O)OCCOCCOCCOCCOCCOCCOCCOC)O)O)O TP_Nal_25 0.03 bt0158 2 0.1 C=CCNCCC12C3=C4C(=CC=C3CC(=O)C2(CCC(C1O4)OCCOCCOCCOCCOCCOCCOCCOC)O)O C=CCNCCC12C3=C4C=C(C(=C3OC2C(CCC1(C(=O)C4)O)OCCOCCOCCOCCOCCOCCOCCOC)O)O TP_Nal_26 0.03 bt0014 2 0.1 C=CCNCCC12C3=C4C(=CC=C3CC(=O)C2(CCC(C1O4)OCCOCCOCCOCCOCCOCCOCCOC)O)O C(C1CO1)N TP_Nal_27 0.03 bt0049 3 0.2 C=CCN C(C(CO)O)N TP_Nal_28 0.024 bt0050 4 0.8 C(C1CO1)N C=CCN1CCC2C(=O)/C(=C\C=C(/C(=O)[O-])\O)/CC1C(=O)CCC(C2O)OCCOCCOCCOCCOCCOCCOCCOC TP_Nal_29 0.022500000000000006 bt0427 3 0.30000000000000004 C=CCN1CCC23C(=O)/C(=C\C=C(/C(=O)[O-])\O)/CC1C3(CCC(C2O)OCCOCCOCCOCCOCCOCCOCCOC)O COCCOCCOCCOCCOCCOCCOCCOC1CCC2(C3C/C(=C/C=C(\C(=O)[O-])/O)/C(=O)C2(CCN3)C1O)O TP_Nal_30 0.0225 bt0342 3 0.1 COCCOCCOCCOCCOCCOCCOCCOC1CCC2(C3CC4=CC=C(C(=C4C2(CCN3)C1O)O)O)O C=CCNC1C/C(=C/C=C(\C(=O)[O-])/O)/C(=O)C2(CC=O)C(C(CCC12O)OCCOCCOCCOCCOCCOCCOCCOC)O TP_Nal_31 0.0225 bt0342 3 0.1 C=CCNC1CC2=CC=C(C(=C2C3(CC=O)C(C(CCC13O)OCCOCCOCCOCCOCCOCCOCCOC)O)O)O C=CCNCCC12C(=O)/C(=C\C=C(/C(=O)[O-])\O)/CC(=O)C2(CCC(C1O)OCCOCCOCCOCCOCCOCCOCCOC)O TP_Nal_32 0.0225 bt0342 3 0.1 C=CCNCCC12C3=C(C(=CC=C3CC(=O)C2(CCC(C1O)OCCOCCOCCOCCOCCOCCOCCOC)O)O)O CCCN TP_Nal_33 0.015 bt0063 3 0.4 CCCNCCC12C3=C4C(=CC=C3CC(=O)C2(CCC(C1O4)OCCOCCOCCOCCOCCOCCOCCOC)O)O CCC(=O)[O-] TP_Nal_34 0.015 bt0003 3 0.5 CCC=O COCCOCCOCCOCCOCCOCCOCCOC1CCC2(C(=O)CC3=CC=C(C(=C3C2(CCN)C1O)O)O)O TP_Nal_35 0.015 bt0158 3 0.1 COCCOCCOCCOCCOCCOCCOCCOC1CCC2(C(=O)CC3=CC=C(C4=C3C2(CCN)C1O4)O)O COCCOCCOCCOCCOCCOCCOCCOC1CCC2(C(=O)CC3=CC=C(C(=C3C2(CC=O)C1O)O)O)O TP_Nal_36 0.015 bt0158 3 0.1 COCCOCCOCCOCCOCCOCCOCCOC1CCC2(C(=O)CC3=CC=C(C4=C3C2(CC=O)C1O4)O)O COCCOCCOCCOCCOCCOCCOCCOC1CCC2(C(=O)CC3=C4C(=C(C(=C3)O)O)OC1C42CCN)O TP_Nal_37 0.015 bt0014 3 0.1 COCCOCCOCCOCCOCCOCCOCCOC1CCC2(C(=O)CC3=CC=C(C4=C3C2(CCN)C1O4)O)O COCCOCCOCCOCCOCCOCCOCCOC1CCC2(C(=O)CC3=C4C(=C(C(=C3)O)O)OC1C42CC=O)O TP_Nal_38 0.015 bt0014 3 0.1 COCCOCCOCCOCCOCCOCCOCCOC1CCC2(C(=O)CC3=CC=C(C4=C3C2(CC=O)C1O4)O)O C(=O)C1CO1 TP_Nal_39 0.015 bt0063 4 0.5 C(C1CO1)N COCCOCCOCCOCCOCCOCCOCCOC1CCC2(C(CC3=CC=C(C(=C3C2(CC=O)C1O)O)O)N)O TP_Nal_40 0.012 bt0158 3 0.1 COCCOCCOCCOCCOCCOCCOCCOC1CCC2(C(CC3=CC=C(C4=C3C2(CC=O)C1O4)O)N)O CCCNC1CC2=CC=C(C3=C2C4(CC(=O)[O-])C(C(CCC14O)OCCOCCOCCOCCOCCOCCOCCOC)O3)O TP_Nal_41 0.012 bt0291,bt0003 3 0.1 C=CCNC1CC2=CC=C(C3=C2C4(CC(=O)[O-])C(C(CCC14O)OCCOCCOCCOCCOCCOCCOCCOC)O3)O,CCCNC1CC2=CC=C(C3=C2C4(CC=O)C(C(CCC14O)OCCOCCOCCOCCOCCOCCOCCOC)O3)O C=CCNC1CC2=CC=C(C(=C2C3(CC(=O)[O-])C(C(CCC13O)OCCOCCOCCOCCOCCOCCOCCOC)O)O)O TP_Nal_42 0.012 bt0158 3 0.1 C=CCNC1CC2=CC=C(C3=C2C4(CC(=O)[O-])C(C(CCC14O)OCCOCCOCCOCCOCCOCCOCCOC)O3)O COCCOCCOCCOCCOCCOCCOCCOC1CCC2(C(=O)C/C(=C/C=C(\C(=O)[O-])/O)/C(=O)C2(CCN)C1O)O TP_Nal_43 0.01125 bt0342 4 0.4 COCCOCCOCCOCCOCCOCCOCCOC1CCC2(C(=O)CC3=CC=C(C(=C3C2(CCN)C1O)O)O)O COCCOCCOCCOCCOCCOCCOCCOC1CCC2(C(=O)C/C(=C/C=C(\C(=O)[O-])/O)/C(=O)C2(CC=O)C1O)O TP_Nal_44 0.01125 bt0342 4 0.4 COCCOCCOCCOCCOCCOCCOCCOC1CCC2(C(=O)CC3=CC=C(C(=C3C2(CC=O)C1O)O)O)O CCCN1CCC23C4=C(C(=CC=C4CC1C3(CCC(C2O)OCCOCCOCCOCCOCCOCCOCCOC)O)O)O TP_Nal_45 0.010000000000000002 bt0158 2 0.1 CCCN1CCC23C4=C5C(=CC=C4CC1C3(CCC(C2O5)OCCOCCOCCOCCOCCOCCOCCOC)O)O C=CCN1CCC23C4=C(C(=CC=C4CC1C3(CCC(C2=O)OCCOCCOCCOCCOCCOCCOCCOC)O)O)O TP_Nal_46 0.010000000000000002 bt0002 2 0.1 C=CCN1CCC23C4=C(C(=CC=C4CC1C3(CCC(C2O)OCCOCCOCCOCCOCCOCCOCCOC)O)O)O COCCOCCOCCOCCOCCOCCOCCOC1CCC2(C(C/C(=C/C=C(\C(=O)[O-])/O)/C(=O)C2(CC=O)C1O)N)O TP_Nal_47 0.009000000000000001 bt0342 4 0.75 COCCOCCOCCOCCOCCOCCOCCOC1CCC2(C(CC3=CC=C(C(=C3C2(CC=O)C1O)O)O)N)O C=CCNC1C/C(=C/C=C(\C(=O)[O-])/O)/C(=O)C2(CC(=O)[O-])C(C(CCC12O)OCCOCCOCCOCCOCCOCCOCCOC)O TP_Nal_48 0.009000000000000001 bt0342 4 0.1 C=CCNC1CC2=CC=C(C(=C2C3(CC(=O)[O-])C(C(CCC13O)OCCOCCOCCOCCOCCOCCOCCOC)O)O)O C(=O)C(CO)O TP_Nal_49 0.009 bt0050 5 0.1 C(=O)C1CO1 CCCN1CCC23C(=O)/C(=C\C=C(/C(=O)[O-])\O)/CC1C3(CCC(C2O)OCCOCCOCCOCCOCCOCCOCCOC)O TP_Nal_50 0.0075000000000000015 bt0342 3 0.75 CCCN1CCC23C4=C(C(=CC=C4CC1C3(CCC(C2O)OCCOCCOCCOCCOCCOCCOCCOC)O)O)O /// Pathway name: Nil, Pathway id: https://envipath.org/package/da267d94-4545-4e2a-85ed-7ff03fa93655/pathway/08ef42c5-a62d-4e28-b5fb-95f4e7683304 SMILES name combined_probability rules generation probability parent CC1=C(C=C(C=C1)C(=O)NC2=CC(=CC(=C2)C(F)(F)F)N3C=C(N=C3)C)NC4=NC=CC(=N4)C5=CN=CC=C5 Nil 1 0 1 CC1=CN(C=N1)C2=CC(=CC(=C2)C(F)(F)F)N TP_Nil_1 0.2 bt0067 1 0.2 CC1=C(C=C(C=C1)C(=O)NC2=CC(=CC(=C2)C(F)(F)F)N3C=C(N=C3)C)NC4=NC=CC(=N4)C5=CN=CC=C5 CC1=CC=C(C=C1NC2=NC(=CC=N2)C3=CN=CC=C3)C(=O)[O-] TP_Nil_2 0.2 bt0067 1 0.2 CC1=C(C=C(C=C1)C(=O)NC2=CC(=CC(=C2)C(F)(F)F)N3C=C(N=C3)C)NC4=NC=CC(=N4)C5=CN=CC=C5 CC1=CC=C(C=C1NC2=NC=CC(=N2)C3=CC=C(N=C3)O)C(=O)NC4=CC(=CC(=C4)N5C=C(C)N=C5)C(F)(F)F TP_Nil_3 0.05 bt0013 1 0.05 CC1=C(C=C(C=C1)C(=O)NC2=CC(=CC(=C2)C(F)(F)F)N3C=C(N=C3)C)NC4=NC=CC(=N4)C5=CN=CC=C5 N TP_Nil_4 0.020000000000000004 bt0065 2 0.1 CC1=CN(C=N1)C2=CC(=CC(=C2)C(F)(F)F)N CC1=CN(C=N1)C2=CC(=CC(=C2O)O)C(F)(F)F TP_Nil_5 0.020000000000000004 bt0065 2 0.1 CC1=CN(C=N1)C2=CC(=CC(=C2)C(F)(F)F)N C1=C(C=C(C=C1C(F)(F)F)N2C=C(CO)N=C2)N TP_Nil_6 0.020000000000000004 bt0036 2 0.1 CC1=CN(C=N1)C2=CC(=CC(=C2)C(F)(F)F)N CC1=CN(C=N1)C2=CC(=C(C(=C2)C(F)(F)F)O)O TP_Nil_7 0.020000000000000004 bt0065 2 0.1 CC1=CN(C=N1)C2=CC(=CC(=C2)C(F)(F)F)N CC1=CC=C(C=C1NC2=NC=CC(=N2)C3=CC=C(N=C3)O)C(=O)[O-] TP_Nil_8 0.010000000000000002 bt0013,bt0067 2 0.05 CC1=CC=C(C=C1NC2=NC(=CC=N2)C3=CN=CC=C3)C(=O)[O-],CC1=CC=C(C=C1NC2=NC=CC(=N2)C3=CC=C(N=C3)O)C(=O)NC4=CC(=CC(=C4)N5C=C(C)N=C5)C(F)(F)F CC1=CN(C=N1)C2=CC(=CC(=C2)C(F)(F)F)NC(=O)C3=C(C(=C(C)C(=C3)NC4=NC=CC(=N4)C5=CC=C(N=C5)O)O)O TP_Nil_9 0.010000000000000002 bt0005 2 0.2 CC1=CC=C(C=C1NC2=NC=CC(=N2)C3=CC=C(N=C3)O)C(=O)NC4=CC(=CC(=C4)N5C=C(C)N=C5)C(F)(F)F CC1=CN(C=N1)/C(=C/C(=O)[O-])/C=C(\C(=O)[O-])/C(F)(F)F TP_Nil_10 0.010000000000000002 bt0254 3 0.5 CC1=CN(C=N1)C2=CC(=C(C(=C2)C(F)(F)F)O)O CC1=C(C(=C(C=C1NC2=NC=CC(=N2)C3=CC=C(N=C3)O)C(=O)[O-])O)O TP_Nil_11 0.0020000000000000005 bt0005 3 0.2 CC1=CC=C(C=C1NC2=NC=CC(=N2)C3=CC=C(N=C3)O)C(=O)[O-] CC1=CN(C=N1)C2=CC(=CC(=C2)C(F)(F)F)NC(=O)/C(=C/C(=C(/C)\C(=O)[O-])/NC3=NC=CC(=N3)C4=CC=C(N=C4)O)/C(=O)[O-] TP_Nil_12 0.0010000000000000002 bt0254 3 0.1 CC1=CN(C=N1)C2=CC(=CC(=C2)C(F)(F)F)NC(=O)C3=C(C(=C(C)C(=C3)NC4=NC=CC(=N4)C5=CC=C(N=C5)O)O)O CC1=C(C(=CC=C1NC2=NC=CC(=N2)C3=CC=C(N=C3)O)O)O TP_Nil_13 0.0008000000000000003 bt0051 4 0.4 CC1=C(C(=C(C=C1NC2=NC=CC(=N2)C3=CC=C(N=C3)O)C(=O)[O-])O)O CC1=C(C=C(C(=C1O)O)O)NC2=NC=CC(=N2)C3=CC=C(N=C3)O TP_Nil_14 0.0008000000000000003 bt0060 4 0.4 CC1=C(C(=C(C=C1NC2=NC=CC(=N2)C3=CC=C(N=C3)O)C(=O)[O-])O)O C/C(=C(/C=C(\C(=O)[O-])/C(=O)[O-])\NC1=NC=CC(=N1)C2=CC=C(N=C2)O)/C(=O)[O-] TP_Nil_15 0.00040000000000000013 bt0254 4 0.2 CC1=C(C(=C(C=C1NC2=NC=CC(=N2)C3=CC=C(N=C3)O)C(=O)[O-])O)O C/C(=C(/C=C(/C(=O)[O-])\C(=O)[O-])\NC1=NC=CC(=N1)C2=CC=C(N=C2)O)/C(=O)[O-] TP_Nil_16 0.00010000000000000003 bt0067 4 0.1 CC1=CN(C=N1)C2=CC(=CC(=C2)C(F)(F)F)NC(=O)/C(=C/C(=C(/C)\C(=O)[O-])/NC3=NC=CC(=N3)C4=CC=C(N=C4)O)/C(=O)[O-] C/C(=C(/C=C\C(=O)[O-])\NC1=NC=CC(=N1)C2=CC=C(N=C2)O)/C(=O)[O-] TP_Nil_17 8.000000000000003e-05 bt0254 5 0.1 CC1=C(C(=CC=C1NC2=NC=CC(=N2)C3=CC=C(N=C3)O)O)O /// Pathway name: Ola, Pathway id: https://envipath.org/package/da267d94-4545-4e2a-85ed-7ff03fa93655/pathway/d29eb6d9-23fb-45b3-ac62-c30927f624da SMILES name combined_probability rules generation probability parent CC1=CC2=C(S1)NC3=CC=CC=C3N=C2N4CCN(CC4)C Ola 1 0 1 CC1=CC2=C(NC3=C(C=CC=C3)N=C2N4CCN(C)CC4)S1=O TP_Ola_1 0.44999999999999996 bt0162 1 0.44999999999999996 CC1=CC2=C(S1)NC3=CC=CC=C3N=C2N4CCN(CC4)C CC1=CC(=C(N)S1)C(=NC2=CC=CC(=C2O)O)N3CCN(C)CC3 TP_Ola_2 0.4 bt0065 1 0.4 CC1=CC2=C(S1)NC3=CC=CC=C3N=C2N4CCN(CC4)C CC1=CC2=C(NC3=CC=C(C(=C3N=C2N4CCN(C)CC4)O)O)S1 TP_Ola_3 0.2 bt0005 1 0.2 CC1=CC2=C(S1)NC3=CC=CC=C3N=C2N4CCN(CC4)C CC1=CC2=C(NC3=C(C=CC(=C3O)O)N=C2N4CCN(C)CC4)S1 TP_Ola_4 0.2 bt0005 1 0.2 CC1=CC2=C(S1)NC3=CC=CC=C3N=C2N4CCN(CC4)C CC1=CC2=C(NC3=C(C=C(C(=C3)O)O)N=C2N4CCN(C)CC4)S1 TP_Ola_5 0.2 bt0005 1 0.2 CC1=CC2=C(S1)NC3=CC=CC=C3N=C2N4CCN(CC4)C C=O TP_Ola_6 0.1 bt0063 1 0.1 CC1=CC2=C(S1)NC3=CC=CC=C3N=C2N4CCN(CC4)C CC1=CC2=C(NC3=C(C=CC=C3)N=C2N4CCNCC4)S1 TP_Ola_7 0.1 bt0063 1 0.1 CC1=CC2=C(S1)NC3=CC=CC=C3N=C2N4CCN(CC4)C CC1=CC2=C(NC3=C(C=CC=C3)N=C2NCCN(C)CC=O)S1 TP_Ola_8 0.1 bt0063 1 0.1 CC1=CC2=C(S1)NC3=CC=CC=C3N=C2N4CCN(CC4)C CC1=CC2=C(NC3=C(C=CC=C3)N=C2N(CCNC)CC=O)S1 TP_Ola_9 0.1 bt0063 1 0.1 CC1=CC2=C(S1)NC3=CC=CC=C3N=C2N4CCN(CC4)C CN1CCN(CC1)C2=NC3=C(C=CC=C3)NC4=C2C=C(CO)S4 TP_Ola_10 0.1 bt0036 1 0.1 CC1=CC2=C(S1)NC3=CC=CC=C3N=C2N4CCN(CC4)C CC1=CC2=C(NC3=CC=C(C(=C3N=C2N4CCN(C)CC4)O)O)S1=O TP_Ola_11 0.09 bt0005 2 0.2 CC1=CC2=C(NC3=C(C=CC=C3)N=C2N4CCN(C)CC4)S1=O CC1=CC2=C(NC3=C(C=CC(=C3O)O)N=C2N4CCN(C)CC4)S1=O TP_Ola_12 0.09 bt0005 2 0.2 CC1=CC2=C(NC3=C(C=CC=C3)N=C2N4CCN(C)CC4)S1=O CC1=CC(=C(N)S1=O)C(=NC2=CC=CC(=C2O)O)N3CCN(C)CC3 TP_Ola_13 0.09 bt0065 2 0.2 CC1=CC2=C(NC3=C(C=CC=C3)N=C2N4CCN(C)CC4)S1=O CC1=CC2=C(NC3=C(C=C(C(=C3)O)O)N=C2N4CCN(C)CC4)S1=O TP_Ola_14 0.09 bt0005 2 0.2 CC1=CC2=C(NC3=C(C=CC=C3)N=C2N4CCN(C)CC4)S1=O CC1=CC(=C(N)S1)C(=NC2=CC=CC(=C2O)O)N3CCNCC3 TP_Ola_15 0.08000000000000002 bt0063 2 0.2 CC1=CC(=C(N)S1)C(=NC2=CC=CC(=C2O)O)N3CCN(C)CC3 CC1=CC(=C(N)S1)C(=NC2=CC=CC(=C2O)O)N(CCNC)CC=O TP_Ola_16 0.08000000000000002 bt0063 2 0.2 CC1=CC(=C(N)S1)C(=NC2=CC=CC(=C2O)O)N3CCN(C)CC3 CC1=CC(=C(N)S1)C(=NC2=CC=CC(=C2O)O)NCCN(C)CC=O TP_Ola_17 0.08000000000000002 bt0063 2 0.2 CC1=CC(=C(N)S1)C(=NC2=CC=CC(=C2O)O)N3CCN(C)CC3 CN1CCN(CC1)C2=NC3=C(C=CC=C3)NC4=C2C=C(C=O)S4 TP_Ola_18 0.06999999999999999 bt0001 2 0.7 CN1CCN(CC1)C2=NC3=C(C=CC=C3)NC4=C2C=C(CO)S4 CC1=CC2=C(NC3=C(C=CC=C3)N=C2N4CCNCC4)S1=O TP_Ola_19 0.05500000000000001 bt0162 2 0.1 CC1=CC2=C(NC3=C(C=CC=C3)N=C2N4CCNCC4)S1 CC1=CC2=C(NC3=C(C=CC=C3)N=C2N(CCNC)CC=O)S1=O TP_Ola_20 0.045 bt0063 2 0.1 CC1=CC2=C(NC3=C(C=CC=C3)N=C2N4CCN(C)CC4)S1=O CC1=CC2=C(NC3=C(C=CC=C3)N=C2NCCN(C)CC=O)S1=O TP_Ola_21 0.045 bt0063 2 0.1 CC1=CC2=C(NC3=C(C=CC=C3)N=C2N4CCN(C)CC4)S1=O CC1=CC2=C(NC3=C(C=CC(=C3O)O)N=C2N4CCNCC4)S1 TP_Ola_22 0.04000000000000001 bt0063 2 0.2 CC1=CC2=C(NC3=C(C=CC(=C3O)O)N=C2N4CCN(C)CC4)S1 CC1=CC2=C(NC3=C(C=CC(=C3O)O)N=C2NCCN(C)CC=O)S1 TP_Ola_23 0.04000000000000001 bt0063 2 0.2 CC1=CC2=C(NC3=C(C=CC(=C3O)O)N=C2N4CCN(C)CC4)S1 CC1=CC2=C(NC3=C(C=CC(=C3O)O)N=C2N(CCNC)CC=O)S1 TP_Ola_24 0.04000000000000001 bt0063 2 0.2 CC1=CC2=C(NC3=C(C=CC(=C3O)O)N=C2N4CCN(C)CC4)S1 CC1=CC(=C(N)S1)C(=NC2=C(C(=CC(=C2O)O)O)O)N3CCN(C)CC3 TP_Ola_25 0.04000000000000001 bt0065 2 0.2 CC1=CC2=C(NC3=CC=C(C(=C3N=C2N4CCN(C)CC4)O)O)S1 CC1=CC(=C(N)S1)C(=NC2=C(C(=C(C(=C2)O)O)O)O)N3CCN(C)CC3 TP_Ola_26 0.04000000000000001 bt0065 2 0.2 CC1=CC2=C(NC3=C(C=C(C(=C3)O)O)N=C2N4CCN(C)CC4)S1 CC1=CC2=C(N/C(=C(/C(=O)[O-])\N=C2N3CCN(C)CC3)/C=C\C(=O)[O-])S1 TP_Ola_27 0.04000000000000001 bt0254 2 0.2 CC1=CC2=C(NC3=CC=C(C(=C3N=C2N4CCN(C)CC4)O)O)S1 CC1=CC2=C(N/C(=C(/C=C\C(=O)[O-])\N=C2N3CCN(C)CC3)/C(=O)[O-])S1 TP_Ola_28 0.04000000000000001 bt0254 2 0.2 CC1=CC2=C(NC3=C(C=CC(=C3O)O)N=C2N4CCN(C)CC4)S1 CC1=CC2=C(N\C(=C\C(=O)[O-])\C(=C/C(=O)[O-])\N=C2N3CCN(C)CC3)S1 TP_Ola_29 0.04000000000000001 bt0254 2 0.2 CC1=CC2=C(NC3=C(C=C(C(=C3)O)O)N=C2N4CCN(C)CC4)S1 CN1CCN(CC1)C(=NC2=CC=CC(=C2O)O)C3=C(N)SC(=C3)CO TP_Ola_30 0.03 bt0065 2 0.3 CN1CCN(CC1)C2=NC3=C(C=CC=C3)NC4=C2C=C(CO)S4 CN1CCN(CC1)C2=NC3=C(C=CC=C3)NC4=C2C=C(C=O)S4=O TP_Ola_31 0.027999999999999997 bt0162 3 0.4 CN1CCN(CC1)C2=NC3=C(C=CC=C3)NC4=C2C=C(C=O)S4 CC1=CC2=C(NC3=C(C=CC(=C3O)O)N=C2N4CCNCC4)S1=O TP_Ola_32 0.027 bt0063 3 0.3 CC1=CC2=C(NC3=C(C=CC(=C3O)O)N=C2N4CCN(C)CC4)S1=O CC1=CC(=C(N)S1=O)C(=NC2=CC=CC(=C2O)O)N3CCNCC3 TP_Ola_33 0.027 bt0063 3 0.3 CC1=CC(=C(N)S1=O)C(=NC2=CC=CC(=C2O)O)N3CCN(C)CC3 CC1=CC2=C(NC3=C(C=CC(=C3O)O)N=C2NCCN(C)CC=O)S1=O TP_Ola_34 0.027 bt0063 3 0.3 CC1=CC2=C(NC3=C(C=CC(=C3O)O)N=C2N4CCN(C)CC4)S1=O CC1=CC2=C(NC3=C(C=CC(=C3O)O)N=C2N(CCNC)CC=O)S1=O TP_Ola_35 0.027 bt0063 3 0.3 CC1=CC2=C(NC3=C(C=CC(=C3O)O)N=C2N4CCN(C)CC4)S1=O CC1=CC(=C(N)S1=O)C(=NC2=CC=CC(=C2O)O)NCCN(C)CC=O TP_Ola_36 0.027 bt0063 3 0.3 CC1=CC(=C(N)S1=O)C(=NC2=CC=CC(=C2O)O)N3CCN(C)CC3 CC1=CC(=C(N)S1=O)C(=NC2=CC=CC(=C2O)O)N(CCNC)CC=O TP_Ola_37 0.027 bt0063 3 0.3 CC1=CC(=C(N)S1=O)C(=NC2=CC=CC(=C2O)O)N3CCN(C)CC3 CN1CCN(CC1)C(=NC2=CC=CC(=C2O)O)C3=C(N)SC(=C3)C=O TP_Ola_38 0.020999999999999998 bt0065 3 0.3 CN1CCN(CC1)C2=NC3=C(C=CC=C3)NC4=C2C=C(C=O)S4 CC1=CC2=C(NC3=CC=C(C(=C3N=C2N4CCNCC4)O)O)S1 TP_Ola_39 0.020000000000000004 bt0063,bt0005 2 0.1 CC1=CC2=C(NC3=CC=C(C(=C3N=C2N4CCN(C)CC4)O)O)S1,CC1=CC2=C(NC3=C(C=CC=C3)N=C2N4CCNCC4)S1 CC1=CC2=C(NC3=C(C=C(C(=C3)O)O)N=C2N4CCNCC4)S1 TP_Ola_40 0.020000000000000004 bt0063,bt0005 2 0.1 CC1=CC2=C(NC3=C(C=C(C(=C3)O)O)N=C2N4CCN(C)CC4)S1,CC1=CC2=C(NC3=C(C=CC=C3)N=C2N4CCNCC4)S1 CC1=CC2=C(NC3=CC=C(C(=C3N=C2NCCN(C)CC=O)O)O)S1 TP_Ola_41 0.020000000000000004 bt0063,bt0005 2 0.1 CC1=CC2=C(NC3=CC=C(C(=C3N=C2N4CCN(C)CC4)O)O)S1,CC1=CC2=C(NC3=C(C=CC=C3)N=C2NCCN(C)CC=O)S1 CC1=CC2=C(NC3=CC=C(C(=C3N=C2N(CCNC)CC=O)O)O)S1 TP_Ola_42 0.020000000000000004 bt0063,bt0005 2 0.1 CC1=CC2=C(NC3=CC=C(C(=C3N=C2N4CCN(C)CC4)O)O)S1,CC1=CC2=C(NC3=C(C=CC=C3)N=C2N(CCNC)CC=O)S1 CN1CCN(CC1)C2=NC3=C(C(=CC=C3NC4=C2C=C(CO)S4)O)O TP_Ola_43 0.020000000000000004 bt0005 2 0.2 CN1CCN(CC1)C2=NC3=C(C=CC=C3)NC4=C2C=C(CO)S4 CC1=CC2=C(NC3=C(C=C(C(=C3)O)O)N=C2NCCN(C)CC=O)S1 TP_Ola_44 0.020000000000000004 bt0063,bt0005 2 0.1 CC1=CC2=C(NC3=C(C=C(C(=C3)O)O)N=C2N4CCN(C)CC4)S1,CC1=CC2=C(NC3=C(C=CC=C3)N=C2NCCN(C)CC=O)S1 CC1=CC2=C(NC3=C(C=C(C(=C3)O)O)N=C2N(CCNC)CC=O)S1 TP_Ola_45 0.020000000000000004 bt0063,bt0005 2 0.1 CC1=CC2=C(NC3=C(C=C(C(=C3)O)O)N=C2N4CCN(C)CC4)S1,CC1=CC2=C(NC3=C(C=CC=C3)N=C2N(CCNC)CC=O)S1 CN1CCN(CC1)C2=NC3=C(C=C(C(=C3)O)O)NC4=C2C=C(CO)S4 TP_Ola_46 0.020000000000000004 bt0005 2 0.2 CN1CCN(CC1)C2=NC3=C(C=CC=C3)NC4=C2C=C(CO)S4 CN1CCN(CC1)C2=NC3=C(C(=C(C=C3)O)O)NC4=C2C=C(CO)S4 TP_Ola_47 0.020000000000000004 bt0005 2 0.2 CN1CCN(CC1)C2=NC3=C(C=CC=C3)NC4=C2C=C(CO)S4 CC1=CC(=C(N)S1)C(=NC2=C(C=C(C(=C2O)O)O)O)N3CCN(C)CC3 TP_Ola_48 0.018000000000000002 bt0154 3 0.44999999999999996 CC1=CC(=C(N)S1)C(=NC2=C(C(=C(C(=C2)O)O)O)O)N3CCN(C)CC3 CC1=CC2=C(NC3=CC=C(C(=C3N=C2N4CCNCC4)O)O)S1=O TP_Ola_49 0.018 bt0063 3 0.2 CC1=CC2=C(NC3=CC=C(C(=C3N=C2N4CCN(C)CC4)O)O)S1=O CC1=CC2=C(NC3=C(C=C(C(=C3)O)O)N=C2N4CCNCC4)S1=O TP_Ola_50 0.018 bt0063 3 0.2 CC1=CC2=C(NC3=C(C=C(C(=C3)O)O)N=C2N4CCN(C)CC4)S1=O /// Pathway name: Ome, Pathway id: https://envipath.org/package/da267d94-4545-4e2a-85ed-7ff03fa93655/pathway/45544486-6f0d-4aba-920b-75eec4974943 SMILES name combined_probability rules generation probability parent CC1=CN=C(C(=C1OC)C)CS(=O)C2=NC3=C(N2)C=C(C=C3)OC Ome 1 0 1 CC1=C(C(=C(CS(=O)(=O)C2=NC3=C(C=C(C=C3)OC)N2)N=C1)C)OC TP_Ome_1 0.2 bt0193 1 0.2 CC1=CN=C(C(=C1OC)C)CS(=O)C2=NC3=C(N2)C=C(C=C3)OC CC1=C(CS(=O)C2=NC3=C(C=C(C=C3)OC)N2)N=CC(=C1OC)CO TP_Ome_2 0.05 bt0036 1 0.05 CC1=CN=C(C(=C1OC)C)CS(=O)C2=NC3=C(N2)C=C(C=C3)OC CC1=C(C(=C(N=C1CS(=O)C2=NC3=C(C=C(C=C3)OC)N2)O)C)OC TP_Ome_3 0.05 bt0013 1 0.05 CC1=CN=C(C(=C1OC)C)CS(=O)C2=NC3=C(N2)C=C(C=C3)OC CC1=C(C(=C(CS(=O)C2=NC3=C(C=C(C=C3)OC)N2)N=C1)CO)OC TP_Ome_4 0.05 bt0036 1 0.05 CC1=CN=C(C(=C1OC)C)CS(=O)C2=NC3=C(N2)C=C(C=C3)OC CC1=C(CS(=O)(=O)C2=NC3=C(C=C(C=C3)OC)N2)N=CC(=C1OC)CO TP_Ome_5 0.025 bt0193 2 0.05 CC1=C(CS(=O)C2=NC3=C(C=C(C=C3)OC)N2)N=CC(=C1OC)CO CC1=C(C(=C(CS(=O)(=O)C2=NC3=C(C=C(C=C3)OC)N2)N=C1)CO)OC TP_Ome_6 0.025 bt0193 2 0.05 CC1=C(C(=C(CS(=O)C2=NC3=C(C=C(C=C3)OC)N2)N=C1)CO)OC C=O TP_Ome_7 0.020000000000000004 bt0023 2 0.1 CC1=C(C(=C(CS(=O)(=O)C2=NC3=C(C=C(C=C3)OC)N2)N=C1)C)OC CC1=C(CS(=O)C2=NC3=C(C=C(C=C3)OC)N2)N=CC(=C1OC)C=O TP_Ome_8 0.020000000000000004 bt0001 2 0.4 CC1=C(CS(=O)C2=NC3=C(C=C(C=C3)OC)N2)N=CC(=C1OC)CO CC1=C(C(=C(CS(=O)C2=NC3=C(C=C(C=C3)OC)N2)N=C1)C=O)OC TP_Ome_9 0.020000000000000004 bt0001 2 0.4 CC1=C(C(=C(CS(=O)C2=NC3=C(C=C(C=C3)OC)N2)N=C1)CO)OC CC1=C(C(=C(CS(=O)(=O)C2=NC3=C(C=C(C=C3)OC)N2)N=C1)C)O TP_Ome_10 0.020000000000000004 bt0023 2 0.1 CC1=C(C(=C(CS(=O)(=O)C2=NC3=C(C=C(C=C3)OC)N2)N=C1)C)OC CC1=C(C(=C(CS(=O)(=O)C2=NC3=C(C=C(C=C3)O)N2)N=C1)C)OC TP_Ome_11 0.020000000000000004 bt0023 2 0.1 CC1=C(C(=C(CS(=O)(=O)C2=NC3=C(C=C(C=C3)OC)N2)N=C1)C)OC CC1=C(C(=C(CS(=O)(=O)C2=NC3=C(C(=C(C=C3)O)O)N2)N=C1)C)OC TP_Ome_12 0.016000000000000004 bt0014 3 0.8 CC1=C(C(=C(CS(=O)(=O)C2=NC3=C(C=C(C=C3)O)N2)N=C1)C)OC CC1=C(C(=C(CS(=O)(=O)C2=NC3=C(C=C(C(=C3)O)O)N2)N=C1)C)OC TP_Ome_13 0.016000000000000004 bt0014 3 0.8 CC1=C(C(=C(CS(=O)(=O)C2=NC3=C(C=C(C=C3)O)N2)N=C1)C)OC CC1=C(C(=C(N=C1CS(=O)(=O)C2=NC3=C(C=C(C=C3)OC)N2)O)C)OC TP_Ome_14 0.010000000000000002 bt0013,bt0193 2 0.05 CC1=C(C(=C(CS(=O)(=O)C2=NC3=C(C=C(C=C3)OC)N2)N=C1)C)OC,CC1=C(C(=C(N=C1CS(=O)C2=NC3=C(C=C(C=C3)OC)N2)O)C)OC CC1=C(C(=C(N=C1CS(=O)C2=NC3=C(C(=C(C=C3N2)OC)O)O)O)C)OC TP_Ome_15 0.010000000000000002 bt0005 2 0.2 CC1=C(C(=C(N=C1CS(=O)C2=NC3=C(C=C(C=C3)OC)N2)O)C)OC CC1=C(CS(=O)(=O)C2=NC3=C(C=C(C=C3)OC)N2)N=CC(=C1OC)C=O TP_Ome_16 0.010000000000000002 bt0001 3 0.4 CC1=C(CS(=O)(=O)C2=NC3=C(C=C(C=C3)OC)N2)N=CC(=C1OC)CO CC1=C(C(=C(CS(=O)(=O)C2=NC3=C(C=C(C=C3)OC)N2)N=C1)C=O)OC TP_Ome_17 0.010000000000000002 bt0001 3 0.4 CC1=C(C(=C(CS(=O)(=O)C2=NC3=C(C=C(C=C3)OC)N2)N=C1)CO)OC CC1=C(CS(=O)C2=NC3=C(C=C(C=C3)OC)N2)N=CC(=C1OC)C(=O)[O-] TP_Ome_18 0.006000000000000001 bt0003 3 0.3 CC1=C(CS(=O)C2=NC3=C(C=C(C=C3)OC)N2)N=CC(=C1OC)C=O CC1=C(C(=C(CS(=O)C2=NC3=C(C=C(C=C3)OC)N2)N=C1)C(=O)[O-])OC TP_Ome_19 0.006000000000000001 bt0003 3 0.3 CC1=C(C(=C(CS(=O)C2=NC3=C(C=C(C=C3)OC)N2)N=C1)C=O)OC CC1=C(C(=C(CS(=O)(=O)C2=N/C(=C(/C(=O)[O-])\N2)/C=C\C(=O)[O-])N=C1)C)OC TP_Ome_20 0.003200000000000001 bt0254 4 0.2 CC1=C(C(=C(CS(=O)(=O)C2=NC3=C(C(=C(C=C3)O)O)N2)N=C1)C)OC CC1=C(C(=C(CS(=O)(=O)C2=N\C(=C\C(=O)[O-])\C(=C/C(=O)[O-])\N2)N=C1)C)OC TP_Ome_21 0.003200000000000001 bt0254 4 0.2 CC1=C(C(=C(CS(=O)(=O)C2=NC3=C(C=C(C(=C3)O)O)N2)N=C1)C)OC CC1=C(CS(=O)(=O)C2=NC3=C(C=C(C=C3)OC)N2)N=CC(=C1OC)C(=O)[O-] TP_Ome_22 0.0030000000000000005 bt0003 4 0.3 CC1=C(CS(=O)(=O)C2=NC3=C(C=C(C=C3)OC)N2)N=CC(=C1OC)C=O CC1=C(C(=C(CS(=O)(=O)C2=NC3=C(C=C(C=C3)OC)N2)N=C1)C(=O)[O-])OC TP_Ome_23 0.0030000000000000005 bt0003 4 0.3 CC1=C(C(=C(CS(=O)(=O)C2=NC3=C(C=C(C=C3)OC)N2)N=C1)C=O)OC CC1=C(C(=C(N=C1CS(=O)C2=NC3=C(C=C(C=C3)OC)N2)O)CO)OC TP_Ome_24 0.0025000000000000005 bt0013,bt0036 2 0.05 CC1=C(CS(=O)C2=NC3=C(C=C(C=C3)OC)N2)N=CC(=C1OC)CO,CC1=C(C(=C(N=C1CS(=O)C2=NC3=C(C=C(C=C3)OC)N2)O)C)OC CC1=C(N=C(CS(=O)C2=NC3=C(C=C(C=C3)OC)N2)C(=C1OC)CO)O TP_Ome_25 0.0025000000000000005 bt0036,bt0013 2 0.05 CC1=C(C(=C(N=C1CS(=O)C2=NC3=C(C=C(C=C3)OC)N2)O)C)OC,CC1=C(C(=C(CS(=O)C2=NC3=C(C=C(C=C3)OC)N2)N=C1)CO)OC CC1=C(CS(=O)(=O)C2=NC3=C(C=C(C=C3)O)N2)N=CC(=C1OC)CO TP_Ome_26 0.0025000000000000005 bt0023 3 0.1 CC1=C(CS(=O)(=O)C2=NC3=C(C=C(C=C3)OC)N2)N=CC(=C1OC)CO CC1=C(CS(=O)(=O)C2=NC3=C(C=C(C=C3)OC)N2)N=CC(=C1O)CO TP_Ome_27 0.0025000000000000005 bt0023 3 0.1 CC1=C(CS(=O)(=O)C2=NC3=C(C=C(C=C3)OC)N2)N=CC(=C1OC)CO CC1=C(C(=C(CS(=O)(=O)C2=NC3=C(C=C(C=C3)O)N2)N=C1)CO)OC TP_Ome_28 0.0025000000000000005 bt0023 3 0.1 CC1=C(C(=C(CS(=O)(=O)C2=NC3=C(C=C(C=C3)OC)N2)N=C1)CO)OC CC1=C(C(=C(CS(=O)(=O)C2=NC3=C(C=C(C=C3)OC)N2)N=C1)CO)O TP_Ome_29 0.0025000000000000005 bt0023 3 0.1 CC1=C(C(=C(CS(=O)(=O)C2=NC3=C(C=C(C=C3)OC)N2)N=C1)CO)OC CC1=C(CS(=O)C2=NC3=C(C=C(C=C3)OC)N2)N=CC(=C1O)C=O TP_Ome_30 0.0020000000000000005 bt0023 3 0.1 CC1=C(CS(=O)C2=NC3=C(C=C(C=C3)OC)N2)N=CC(=C1OC)C=O CC1=C(CS(=O)C2=NC3=C(C=C(C=C3)O)N2)N=CC(=C1OC)C=O TP_Ome_31 0.0020000000000000005 bt0023 3 0.1 CC1=C(CS(=O)C2=NC3=C(C=C(C=C3)OC)N2)N=CC(=C1OC)C=O CC1=C(C(=C(CS(=O)C2=NC3=C(C=C(C=C3)O)N2)N=C1)C=O)OC TP_Ome_32 0.0020000000000000005 bt0023 3 0.1 CC1=C(C(=C(CS(=O)C2=NC3=C(C=C(C=C3)OC)N2)N=C1)C=O)OC CC1=C(C(=C(CS(=O)C2=NC3=C(C=C(C=C3)OC)N2)N=C1)C=O)O TP_Ome_33 0.0020000000000000005 bt0023 3 0.1 CC1=C(C(=C(CS(=O)C2=NC3=C(C=C(C=C3)OC)N2)N=C1)C=O)OC CC1=C(C(=C(CS(=O)(=O)C2=NC3=C(C=C(C=C3)O)N2)N=C1)C)O TP_Ome_34 0.0020000000000000005 bt0023,bt0023 3 0.1 CC1=C(C(=C(CS(=O)(=O)C2=NC3=C(C=C(C=C3)OC)N2)N=C1)C)O,CC1=C(C(=C(CS(=O)(=O)C2=NC3=C(C=C(C=C3)O)N2)N=C1)C)OC CC1=C(C(=C(N=C1CS(=O)(=O)C2=NC3=C(C(=C(C=C3N2)OC)O)O)O)C)OC TP_Ome_35 0.0020000000000000005 bt0005,bt0193 3 0.2 CC1=C(C(=C(N=C1CS(=O)(=O)C2=NC3=C(C=C(C=C3)OC)N2)O)C)OC,CC1=C(C(=C(N=C1CS(=O)C2=NC3=C(C(=C(C=C3N2)OC)O)O)O)C)OC CC1=C(C(=C(N=C1CS(=O)C2=N/C(=C(/C=C(\C(=O)[O-])/OC)\N2)/C(=O)[O-])O)C)OC TP_Ome_36 0.0020000000000000005 bt0254 3 0.2 CC1=C(C(=C(N=C1CS(=O)C2=NC3=C(C(=C(C=C3N2)OC)O)O)O)C)OC CC1=C(CS(=O)C2=NC3=C(C(=C(C=C3)O)O)N2)N=CC(=C1OC)C=O TP_Ome_37 0.0016000000000000005 bt0014 4 0.8 CC1=C(CS(=O)C2=NC3=C(C=C(C=C3)O)N2)N=CC(=C1OC)C=O CC1=C(CS(=O)C2=NC3=C(C=C(C(=C3)O)O)N2)N=CC(=C1OC)C=O TP_Ome_38 0.0016000000000000005 bt0014 4 0.8 CC1=C(CS(=O)C2=NC3=C(C=C(C=C3)O)N2)N=CC(=C1OC)C=O CC1=C(C(=C(CS(=O)C2=NC3=C(C=C(C(=C3)O)O)N2)N=C1)C=O)OC TP_Ome_39 0.0016000000000000005 bt0014 4 0.8 CC1=C(C(=C(CS(=O)C2=NC3=C(C=C(C=C3)O)N2)N=C1)C=O)OC CC1=C(C(=C(CS(=O)C2=NC3=C(C(=C(C=C3)O)O)N2)N=C1)C=O)OC TP_Ome_40 0.0016000000000000005 bt0014 4 0.8 CC1=C(C(=C(CS(=O)C2=NC3=C(C=C(C=C3)O)N2)N=C1)C=O)OC CC1=C(C(=C(CS(=O)(=O)C2=NC3=C(C(=C(C=C3)O)O)N2)N=C1)C)O TP_Ome_41 0.0016000000000000005 bt0023,bt0014 4 0.1 CC1=C(C(=C(CS(=O)(=O)C2=NC3=C(C(=C(C=C3)O)O)N2)N=C1)C)OC,CC1=C(C(=C(CS(=O)(=O)C2=NC3=C(C=C(C=C3)O)N2)N=C1)C)O CC1=C(C(=C(CS(=O)(=O)C2=NC3=C(C=C(C(=C3)O)O)N2)N=C1)C)O TP_Ome_42 0.0016000000000000005 bt0023,bt0014 4 0.1 CC1=C(C(=C(CS(=O)(=O)C2=NC3=C(C=C(C(=C3)O)O)N2)N=C1)C)OC,CC1=C(C(=C(CS(=O)(=O)C2=NC3=C(C=C(C=C3)O)N2)N=C1)C)O CC1=C(CS(=O)(=O)C2=NC3=C(C(=C(C=C3)O)O)N2)N=CC(=C1OC)CO TP_Ome_43 0.0015000000000000002 bt0014 4 0.05 CC1=C(CS(=O)(=O)C2=NC3=C(C=C(C=C3)O)N2)N=CC(=C1OC)CO CC1=C(CS(=O)(=O)C2=NC3=C(C=C(C(=C3)O)O)N2)N=CC(=C1OC)CO TP_Ome_44 0.0015000000000000002 bt0014 4 0.05 CC1=C(CS(=O)(=O)C2=NC3=C(C=C(C=C3)O)N2)N=CC(=C1OC)CO CC1=C(C(=C(CS(=O)(=O)C2=NC3=C(C(=C(C=C3)O)O)N2)N=C1)CO)OC TP_Ome_45 0.0015000000000000002 bt0014 4 0.05 CC1=C(C(=C(CS(=O)(=O)C2=NC3=C(C=C(C=C3)O)N2)N=C1)CO)OC CC1=C(C(=C(CS(=O)(=O)C2=NC3=C(C=C(C(=C3)O)O)N2)N=C1)CO)OC TP_Ome_46 0.0015000000000000002 bt0014 4 0.05 CC1=C(C(=C(CS(=O)(=O)C2=NC3=C(C=C(C=C3)O)N2)N=C1)CO)OC CC1=C(C(=C(N=C1CS(=O)(=O)C2=NC3=C(C=C(C=C3)OC)N2)O)CO)OC TP_Ome_47 0.0012500000000000002 bt0013,bt0193 3 0.05 CC1=C(CS(=O)(=O)C2=NC3=C(C=C(C=C3)OC)N2)N=CC(=C1OC)CO,CC1=C(C(=C(N=C1CS(=O)C2=NC3=C(C=C(C=C3)OC)N2)O)CO)OC CC1=C(N=C(CS(=O)(=O)C2=NC3=C(C=C(C=C3)OC)N2)C(=C1OC)CO)O TP_Ome_48 0.0012500000000000002 bt0013,bt0193 3 0.05 CC1=C(C(=C(CS(=O)(=O)C2=NC3=C(C=C(C=C3)OC)N2)N=C1)CO)OC,CC1=C(N=C(CS(=O)C2=NC3=C(C=C(C=C3)OC)N2)C(=C1OC)CO)O CC1=C(CS(=O)C2=NC3=C(C=C(C=C3)O)N2)N=CC(=C1OC)C(=O)[O-] TP_Ome_49 0.0012000000000000003 bt0023 4 0.2 CC1=C(CS(=O)C2=NC3=C(C=C(C=C3)OC)N2)N=CC(=C1OC)C(=O)[O-] CC1=C(CS(=O)C2=NC3=C(C=C(C=C3)OC)N2)N=CC(=C1O)C(=O)[O-] TP_Ome_50 0.0012000000000000003 bt0023 4 0.2 CC1=C(CS(=O)C2=NC3=C(C=C(C=C3)OC)N2)N=CC(=C1OC)C(=O)[O-] /// Pathway name: Orl, Pathway id: https://envipath.org/package/da267d94-4545-4e2a-85ed-7ff03fa93655/pathway/77d97ffa-9ac8-429a-86cd-cfafab1daa75 SMILES name combined_probability rules generation probability parent CCCCCCCCCCCC(CC1C(C(=O)O1)CCCCCC)OC(=O)C(CC(C)C)NC=O Orl 1 0 1 C(=O)[O-] TP_Orl_1 0.6 bt0067 1 0.6 CCCCCCCCCCCC(CC1C(C(=O)O1)CCCCCC)OC(=O)C(CC(C)C)NC=O CCCCCCCCCCCC(CC1C(CCCCCC)C(=O)O1)OC(=O)C(CC(C)C)N TP_Orl_2 0.6 bt0067 1 0.6 CCCCCCCCCCCC(CC1C(C(=O)O1)CCCCCC)OC(=O)C(CC(C)C)NC=O CC(C)CC(C(=O)[O-])NC=O TP_Orl_3 0.4 bt0024 1 0.4 CCCCCCCCCCCC(CC1C(C(=O)O1)CCCCCC)OC(=O)C(CC(C)C)NC=O CCCCCCCCCCCC(CC1C(CCCCCC)C(=O)O1)O TP_Orl_4 0.4 bt0024 1 0.4 CCCCCCCCCCCC(CC1C(C(=O)O1)CCCCCC)OC(=O)C(CC(C)C)NC=O CCCCCCCCCCCC(CC(C(CCCCCC)C(=O)[O-])O)OC(=O)C(CC(C)C)NC=O TP_Orl_5 0.4 bt0024 1 0.4 CCCCCCCCCCCC(CC1C(C(=O)O1)CCCCCC)OC(=O)C(CC(C)C)NC=O CC(C)CC(C(=O)[O-])N TP_Orl_6 0.24 bt0024 2 0.4 CCCCCCCCCCCC(CC1C(CCCCCC)C(=O)O1)OC(=O)C(CC(C)C)N CCCCCCCCCCCC(CC(C(CCCCCC)C(=O)[O-])O)OC(=O)C(CC(C)C)N TP_Orl_7 0.24 bt0024,bt0067 2 0.4 CCCCCCCCCCCC(CC1C(CCCCCC)C(=O)O1)OC(=O)C(CC(C)C)N,CCCCCCCCCCCC(CC(C(CCCCCC)C(=O)[O-])O)OC(=O)C(CC(C)C)NC=O CCCCCCCCCCCC(CC(C(CCCCCC)C(=O)[O-])O)O TP_Orl_8 0.16000000000000003 bt0024,bt0024 2 0.4 CCCCCCCCCCCC(CC1C(CCCCCC)C(=O)O1)O,CCCCCCCCCCCC(CC(C(CCCCCC)C(=O)[O-])O)OC(=O)C(CC(C)C)NC=O CCCCCCCCCCCC(CC1C(CCCCCC)C(=O)O1)OC(=O)C(CC(C)(C)O)NC=O TP_Orl_9 0.1 bt0241 1 0.1 CCCCCCCCCCCC(CC1C(C(=O)O1)CCCCCC)OC(=O)C(CC(C)C)NC=O CCCCCCCCCCCC(CC1C(CCCCCC)(C(=O)O1)O)OC(=O)C(CC(C)C)NC=O TP_Orl_10 0.1 bt0241 1 0.1 CCCCCCCCCCCC(CC1C(C(=O)O1)CCCCCC)OC(=O)C(CC(C)C)NC=O CC(C)CCNC=O TP_Orl_11 0.08000000000000002 bt0051 2 0.2 CC(C)CC(C(=O)[O-])NC=O CCCCCCCCCCCC(=O)CC1C(CCCCCC)C(=O)O1 TP_Orl_12 0.08000000000000002 bt0002 2 0.2 CCCCCCCCCCCC(CC1C(CCCCCC)C(=O)O1)O N TP_Orl_13 0.06 bt0063 2 0.1 CCCCCCCCCCCC(CC1C(CCCCCC)C(=O)O1)OC(=O)C(CC(C)C)N CC(C)(CC(C(=O)[O-])NC=O)O TP_Orl_14 0.06 bt0024 2 0.6 CCCCCCCCCCCC(CC1C(CCCCCC)C(=O)O1)OC(=O)C(CC(C)(C)O)NC=O CCCCCCCCCCCC(CC1C(CCCCCC)C(=O)O1)OC(=O)C(=O)CC(C)C TP_Orl_15 0.06 bt0063 2 0.1 CCCCCCCCCCCC(CC1C(CCCCCC)C(=O)O1)OC(=O)C(CC(C)C)N CCCCCCCCCCCC(CC1C(CCCCCC)(C(=O)O1)O)OC(=O)C(CC(C)C)N TP_Orl_16 0.06 bt0241,bt0067 2 0.1 CCCCCCCCCCCC(CC1C(CCCCCC)C(=O)O1)OC(=O)C(CC(C)C)N,CCCCCCCCCCCC(CC1C(CCCCCC)(C(=O)O1)O)OC(=O)C(CC(C)C)NC=O CCCCCCCCCCCC(CC1C(CCCCCC)C(=O)O1)OC(=O)C(CC(C)(C)O)N TP_Orl_17 0.06 bt0241,bt0067 2 0.1 CCCCCCCCCCCC(CC1C(CCCCCC)C(=O)O1)OC(=O)C(CC(C)C)N,CCCCCCCCCCCC(CC1C(CCCCCC)C(=O)O1)OC(=O)C(CC(C)(C)O)NC=O CCCCCCCCCCCC(CC(C(CCCCCC)C(=O)[O-])O)OC(=O)C(CC(C)(C)O)NC=O TP_Orl_18 0.06 bt0024 2 0.1 CCCCCCCCCCCC(CC1C(CCCCCC)C(=O)O1)OC(=O)C(CC(C)(C)O)NC=O CC(C)(CCNC=O)O TP_Orl_19 0.054 bt0051 3 0.9 CC(C)(CC(C(=O)[O-])NC=O)O CC(C)CCN TP_Orl_20 0.04800000000000001 bt0067 3 0.2 CC(C)CCNC=O CCCCCCCCCCCC(CC1C(CCCCCC)(C(=O)O1)O)O TP_Orl_21 0.04000000000000001 bt0241 2 0.1 CCCCCCCCCCCC(CC1C(CCCCCC)C(=O)O1)O CCCCCCCCCCCC(CC(C(CCCCCC)(C(=O)[O-])O)O)OC(=O)C(CC(C)C)NC=O TP_Orl_22 0.04000000000000001 bt0241 2 0.1 CCCCCCCCCCCC(CC(C(CCCCCC)C(=O)[O-])O)OC(=O)C(CC(C)C)NC=O CC(C)(CCN)O TP_Orl_23 0.0378 bt0067 4 0.7 CC(C)(CCNC=O)O CC(C)(CC(C(=O)[O-])N)O TP_Orl_24 0.036 bt0024 3 0.5 CCCCCCCCCCCC(CC1C(CCCCCC)C(=O)O1)OC(=O)C(CC(C)(C)O)N CCCCCCCCCCCC(CC(C(CCCCCC)C(=O)[O-])O)OC(=O)C(CC(C)(C)O)N TP_Orl_25 0.036 bt0024,bt0067 3 0.1 CCCCCCCCCCCC(CC1C(CCCCCC)C(=O)O1)OC(=O)C(CC(C)(C)O)N,CCCCCCCCCCCC(CC(C(CCCCCC)C(=O)[O-])O)OC(=O)C(CC(C)(C)O)NC=O CCCCCCCCCCCC(=O)CC(C(CCCCCC)C(=O)[O-])O TP_Orl_26 0.03200000000000001 bt0024 3 0.4 CCCCCCCCCCCC(=O)CC1C(CCCCCC)C(=O)O1 CC(C)CC=O TP_Orl_27 0.028800000000000003 bt0063 4 0.6 CC(C)CCN CCCCCCCCCCCC(CC(C(CCCCCC)(C(=O)[O-])O)O)OC(=O)C(CC(C)C)N TP_Orl_28 0.024000000000000004 bt0067 3 0.1 CCCCCCCCCCCC(CC(C(CCCCCC)(C(=O)[O-])O)O)OC(=O)C(CC(C)C)NC=O CC(C)CC(=O)[O-] TP_Orl_29 0.023040000000000005 bt0003 5 0.8 CC(C)CC=O CC(C)CC(=O)C(=O)[O-] TP_Orl_30 0.018 bt0024 3 0.3 CCCCCCCCCCCC(CC1C(CCCCCC)C(=O)O1)OC(=O)C(=O)CC(C)C CCCCCCCCCCCC(CC(C(CCCCCC)C(=O)[O-])O)OC(=O)C(=O)CC(C)C TP_Orl_31 0.018 bt0024 3 0.3 CCCCCCCCCCCC(CC1C(CCCCCC)C(=O)O1)OC(=O)C(=O)CC(C)C CCCCCCCCCCCC(CC(C(CCCCCC)(C(=O)[O-])O)O)O TP_Orl_32 0.016000000000000004 bt0024 3 0.3 CCCCCCCCCCCC(CC(C(CCCCCC)(C(=O)[O-])O)O)OC(=O)C(CC(C)C)NC=O CCCCCCCCCCCC(CC(C(CCCCCC)O)O)OC(=O)C(CC(C)C)NC=O TP_Orl_33 0.016000000000000004 bt0051 3 0.4 CCCCCCCCCCCC(CC(C(CCCCCC)(C(=O)[O-])O)O)OC(=O)C(CC(C)C)NC=O CC(C)(CC=O)O TP_Orl_34 0.015120000000000001 bt0063 5 0.4 CC(C)(CCN)O CC(C)(CC(=O)[O-])O TP_Orl_35 0.012096000000000003 bt0003 6 0.8 CC(C)(CC=O)O CCCCCCCCCCCC(CC1C(CCCCCC)(C(=O)O1)O)OC(=O)C(CC(C)(C)O)NC=O TP_Orl_36 0.010000000000000002 bt0241,bt0241 2 0.1 CCCCCCCCCCCC(CC1C(CCCCCC)C(=O)O1)OC(=O)C(CC(C)(C)O)NC=O,CCCCCCCCCCCC(CC1C(CCCCCC)(C(=O)O1)O)OC(=O)C(CC(C)C)NC=O CCCCCCCCCCCC(CC(C(CCCCCC)O)O)OC(=O)C(CC(C)C)N TP_Orl_37 0.009600000000000003 bt0051,bt0067 4 0.4 CCCCCCCCCCCC(CC(C(CCCCCC)(C(=O)[O-])O)O)OC(=O)C(CC(C)C)N,CCCCCCCCCCCC(CC(C(CCCCCC)O)O)OC(=O)C(CC(C)C)NC=O CCCCCCCCCCCC(=O)CC1C(CCCCCC)(C(=O)O1)O TP_Orl_38 0.008000000000000002 bt0241 3 0.1 CCCCCCCCCCCC(=O)CC1C(CCCCCC)C(=O)O1 CCCCCCCCCCCC(CC1C(CCCCCC)(C(=O)O1)O)OC(=O)C(CC(C)(C)O)N TP_Orl_39 0.006000000000000001 bt0067 3 0.1 CCCCCCCCCCCC(CC1C(CCCCCC)(C(=O)O1)O)OC(=O)C(CC(C)(C)O)NC=O CCCCCCCCCCCC(CC1C(CCCCCC)C(=O)O1)OC(=O)C(=O)CC(C)(C)O TP_Orl_40 0.006 bt0241 3 0.1 CCCCCCCCCCCC(CC1C(CCCCCC)C(=O)O1)OC(=O)C(=O)CC(C)C CCCCCCCCCCCC(CC1C(CCCCCC)(C(=O)O1)O)OC(=O)C(=O)CC(C)C TP_Orl_41 0.006 bt0241 3 0.1 CCCCCCCCCCCC(CC1C(CCCCCC)C(=O)O1)OC(=O)C(=O)CC(C)C CCCCCCCCCCCC(CC(C(CCCCCC)(C(=O)[O-])O)O)OC(=O)C(CC(C)(C)O)NC=O TP_Orl_42 0.006 bt0241 3 0.1 CCCCCCCCCCCC(CC(C(CCCCCC)C(=O)[O-])O)OC(=O)C(CC(C)(C)O)NC=O CCCCCCCCCCCC(CC(C(CCCCCC)O)O)O TP_Orl_43 0.004800000000000001 bt0051,bt0024 4 0.3 CCCCCCCCCCCC(CC(C(CCCCCC)(C(=O)[O-])O)O)O,CCCCCCCCCCCC(CC(C(CCCCCC)O)O)OC(=O)C(CC(C)C)NC=O CC(=O)C TP_Orl_44 0.0036288000000000015 bt0427 7 0.30000000000000004 CC(C)(CC(=O)[O-])O CC(=O)[O-] TP_Orl_45 0.0036288000000000015 bt0427 7 0.30000000000000004 CC(C)(CC(=O)[O-])O CCCCCCCCCCCC(CC(C(CCCCCC)O)O)OC(=O)C(CC(C)(C)O)NC=O TP_Orl_46 0.0036 bt0051 4 0.1 CCCCCCCCCCCC(CC(C(CCCCCC)(C(=O)[O-])O)O)OC(=O)C(CC(C)(C)O)NC=O CCCCCCCCCCCC(CC(C(CCCCCC)(C(=O)[O-])O)O)OC(=O)C(CC(C)(C)O)N TP_Orl_47 0.0036 bt0241,bt0067 4 0.1 CCCCCCCCCCCC(CC(C(CCCCCC)C(=O)[O-])O)OC(=O)C(CC(C)(C)O)N,CCCCCCCCCCCC(CC(C(CCCCCC)(C(=O)[O-])O)O)OC(=O)C(CC(C)(C)O)NC=O CCCCCCCCCCCC(=O)CC(=O)C(CCCCCC)C(=O)[O-] TP_Orl_48 0.003200000000000001 bt0002 4 0.1 CCCCCCCCCCCC(=O)CC(C(CCCCCC)C(=O)[O-])O CCCCCCCCCCCC(=O)C TP_Orl_49 0.003200000000000001 bt0373 5 1.0 CCCCCCCCCCCC(=O)CC(=O)C(CCCCCC)C(=O)[O-] CCCCCCCCCCCC(=O)[O-] TP_Orl_50 0.003200000000000001 bt0373 5 1.0 CCCCCCCCCCCC(=O)CC(=O)C(CCCCCC)C(=O)[O-] /// Pathway name: Pan, Pathway id: https://envipath.org/package/da267d94-4545-4e2a-85ed-7ff03fa93655/pathway/ad75fb25-5d0e-491e-b159-f02ee311c0cd SMILES name combined_probability rules generation probability parent CC1=C(C2=CC=CC=C2N1)CCNCC3=CC=C(C=C3)C=CC(=O)NO Pan 1 0 1 /// Pathway name: Pem, Pathway id: https://envipath.org/package/da267d94-4545-4e2a-85ed-7ff03fa93655/pathway/1087e823-7ff2-4eb1-9b19-e47b2cd9ca6e SMILES name combined_probability rules generation probability parent C1=CC(=CC=C1CCC2=CNC3=C2C(=O)NC(=N3)N)C(=O)NC(CCC(=O)O)C(=O)O Pem 1 0 1 C(CC(=O)O)C(C(=O)O)N TP_Pem_1 0.6 bt0067 1 0.6 C1=CC(=CC=C1CCC2=CNC3=C2C(=O)NC(=N3)N)C(=O)NC(CCC(=O)O)C(=O)O C1=C(C=CC(=C1)C(=O)[O-])CCC2=CNC3=C2C(=O)NC(=N3)N TP_Pem_2 0.6 bt0067 1 0.6 C1=CC(=CC=C1CCC2=CNC3=C2C(=O)NC(=N3)N)C(=O)NC(CCC(=O)O)C(=O)O C(CC1=CNC2=C1C(=O)NC(=N2)N)C3=CC=C(C(=C3O)O)C(=O)NC(CCC(=O)O)C(=O)O TP_Pem_3 0.2 bt0005 1 0.2 C1=CC(=CC=C1CCC2=CNC3=C2C(=O)NC(=N3)N)C(=O)NC(CCC(=O)O)C(=O)O C(CC1=CNC2=C1C(=O)NC(=N2)N)C3=CC=C(C(=C3O)O)C(=O)[O-] TP_Pem_4 0.12 bt0005 2 0.2 C1=C(C=CC(=C1)C(=O)[O-])CCC2=CNC3=C2C(=O)NC(=N3)N N TP_Pem_5 0.06 bt0063 2 0.1 C(CC(=O)O)C(C(=O)O)N C(CC(=O)O)C(=O)C(=O)O TP_Pem_6 0.06 bt0063 2 0.1 C(CC(=O)O)C(C(=O)O)N C1=CC=C(C=C1)CCC2=CNC3=C2C(=O)NC(=N3)N TP_Pem_7 0.06 bt0051 2 0.1 C1=C(C=CC(=C1)C(=O)[O-])CCC2=CNC3=C2C(=O)NC(=N3)N C1=CC(=C(C(=C1)CCC2=CNC3=C2C(=O)NC(=N3)N)O)O TP_Pem_8 0.012 bt0051 3 0.1 C(CC1=CNC2=C1C(=O)NC(=N2)N)C3=CC=C(C(=C3O)O)C(=O)[O-] C(CC1=CNC2=C1C(=O)NC(=N2)N)C3=CC=C(C(=C3O)O)O TP_Pem_9 0.012 bt0060 3 0.1 C(CC1=CNC2=C1C(=O)NC(=N2)N)C3=CC=C(C(=C3O)O)C(=O)[O-] C(CC1=C(C=C(C=C1O)O)O)C2=CNC3=C2C(=O)NC(=N3)N TP_Pem_10 0.005399999999999999 bt0154 4 0.44999999999999996 C(CC1=CNC2=C1C(=O)NC(=N2)N)C3=CC=C(C(=C3O)O)O C(CC1C(=CC(=O)CC1O)O)C2=CNC3=C2C(=O)NC(=N3)N TP_Pem_11 0.00243 bt0190 5 0.45 C(CC1=C(C=C(C=C1O)O)O)C2=CNC3=C2C(=O)NC(=N3)N C(CC1=C(CC(CC1=O)O)O)C2=CNC3=C2C(=O)NC(=N3)N TP_Pem_12 0.00243 bt0190 5 0.45 C(CC1=C(C=C(C=C1O)O)O)C2=CNC3=C2C(=O)NC(=N3)N C(CC1C(=O)C=C(CC1O)O)C2=CNC3=C2C(=O)NC(=N3)N TP_Pem_13 0.00243 bt0190 5 0.45 C(CC1=C(C=C(C=C1O)O)O)C2=CNC3=C2C(=O)NC(=N3)N C(CC1=C(C=C(C(=C1O)O)O)O)C2=CNC3=C2C(=O)NC(=N3)N TP_Pem_14 0.00054 bt0064 5 0.1 C(CC1=C(C=C(C=C1O)O)O)C2=CNC3=C2C(=O)NC(=N3)N C(CC1C(=CC(=O)CC1=O)O)C2=CNC3=C2C(=O)NC(=N3)N TP_Pem_15 0.000486 bt0002 6 0.2 C(CC1C(=CC(=O)CC1O)O)C2=CNC3=C2C(=O)NC(=N3)N C(CC1C(=O)C=C(CC1=O)O)C2=CNC3=C2C(=O)NC(=N3)N TP_Pem_16 0.000486 bt0002 6 0.2 C(CC1C(=O)C=C(CC1O)O)C2=CNC3=C2C(=O)NC(=N3)N CC(=O)C=C(C(CCC1=CNC2=C1C(=O)NC(=N2)N)C(=O)[O-])O TP_Pem_17 0.000486 bt0373 7 1.0 C(CC1C(=CC(=O)CC1=O)O)C2=CNC3=C2C(=O)NC(=N3)N CC(=O)C(CCC1=CNC2=C1C(=O)NC(=N2)N)C(=CC(=O)[O-])O TP_Pem_18 0.000486 bt0373 7 1.0 C(CC1C(=CC(=O)CC1=O)O)C2=CNC3=C2C(=O)NC(=N3)N C(CC1=CNC2=C1C(=O)NC(=N2)N)CC(=O)C=C(CC(=O)[O-])O TP_Pem_19 0.000486 bt0373 7 1.0 C(CC1C(=O)C=C(CC1=O)O)C2=CNC3=C2C(=O)NC(=N3)N C(CC1=CNC2=C1C(=O)NC(=N2)N)CC(=O)CC(=CC(=O)[O-])O TP_Pem_20 0.000486 bt0373 7 1.0 C(CC1C(=O)C=C(CC1=O)O)C2=CNC3=C2C(=O)NC(=N3)N C(CC1C(=O)C=C(C(C1O)O)O)C2=CNC3=C2C(=O)NC(=N3)N TP_Pem_21 0.000243 bt0190 6 0.45 C(CC1=C(C=C(C(=C1O)O)O)O)C2=CNC3=C2C(=O)NC(=N3)N C(CC1=C(C(C(CC1=O)O)O)O)C2=CNC3=C2C(=O)NC(=N3)N TP_Pem_22 0.000243 bt0190 6 0.45 C(CC1=C(C=C(C(=C1O)O)O)O)C2=CNC3=C2C(=O)NC(=N3)N C(CC1=C(CC(C(C1=O)O)O)O)C2=CNC3=C2C(=O)NC(=N3)N TP_Pem_23 0.000243 bt0190 6 0.45 C(CC1=C(C=C(C(=C1O)O)O)O)C2=CNC3=C2C(=O)NC(=N3)N C(CC1C(=CC(=O)C(C1O)O)O)C2=CNC3=C2C(=O)NC(=N3)N TP_Pem_24 0.000243 bt0190 6 0.45 C(CC1=C(C=C(C(=C1O)O)O)O)C2=CNC3=C2C(=O)NC(=N3)N C(CC1C(CC(=C(C1=O)O)O)O)C2=CNC3=C2C(=O)NC(=N3)N TP_Pem_25 0.000243 bt0190 6 0.45 C(CC1=C(C=C(C(=C1O)O)O)O)C2=CNC3=C2C(=O)NC(=N3)N C(CC1C(CC(=O)C(=C1O)O)O)C2=CNC3=C2C(=O)NC(=N3)N TP_Pem_26 0.000243 bt0190 6 0.45 C(CC1=C(C=C(C(=C1O)O)O)O)C2=CNC3=C2C(=O)NC(=N3)N C(CC1C(=O)C=C(C(C1=O)O)O)C2=CNC3=C2C(=O)NC(=N3)N TP_Pem_27 4.86e-05 bt0002 7 0.2 C(CC1C(=O)C=C(C(C1O)O)O)C2=CNC3=C2C(=O)NC(=N3)N C(CC1C(=O)C=C(C(=O)C1O)O)C2=CNC3=C2C(=O)NC(=N3)N TP_Pem_28 4.86e-05 bt0002 7 0.2 C(CC1C(=O)C=C(C(C1O)O)O)C2=CNC3=C2C(=O)NC(=N3)N C(CC1C(=CC(=O)C(C1=O)O)O)C2=CNC3=C2C(=O)NC(=N3)N TP_Pem_29 4.86e-05 bt0002 7 0.2 C(CC1C(=CC(=O)C(C1O)O)O)C2=CNC3=C2C(=O)NC(=N3)N C(CC1C(=CC(=O)C(=O)C1O)O)C2=CNC3=C2C(=O)NC(=N3)N TP_Pem_30 4.86e-05 bt0002 7 0.2 C(CC1C(=CC(=O)C(C1O)O)O)C2=CNC3=C2C(=O)NC(=N3)N C(CC1C(=O)CC(=C(C1=O)O)O)C2=CNC3=C2C(=O)NC(=N3)N TP_Pem_31 4.86e-05 bt0002 7 0.2 C(CC1C(CC(=C(C1=O)O)O)O)C2=CNC3=C2C(=O)NC(=N3)N C(CC1C(=O)CC(=O)C(=C1O)O)C2=CNC3=C2C(=O)NC(=N3)N TP_Pem_32 4.86e-05 bt0002 7 0.2 C(CC1C(CC(=O)C(=C1O)O)O)C2=CNC3=C2C(=O)NC(=N3)N C(CC1=CNC2=C1C(=O)NC(=N2)N)CC(=O)C=C(C(C(=O)[O-])O)O TP_Pem_33 4.86e-05 bt0373 8 1.0 C(CC1C(=O)C=C(C(C1=O)O)O)C2=CNC3=C2C(=O)NC(=N3)N C(CC1=CNC2=C1C(=O)NC(=N2)N)CC(=O)C(C(=CC(=O)[O-])O)O TP_Pem_34 4.86e-05 bt0373 8 1.0 C(CC1C(=O)C=C(C(C1=O)O)O)C2=CNC3=C2C(=O)NC(=N3)N C(CC(C(=CC(=O)CO)O)C(=O)[O-])C1=CNC2=C1C(=O)NC(=N2)N TP_Pem_35 4.86e-05 bt0373 8 1.0 C(CC1C(=CC(=O)C(C1=O)O)O)C2=CNC3=C2C(=O)NC(=N3)N C(CC(C(=CC(=O)[O-])O)C(=O)CO)C1=CNC2=C1C(=O)NC(=N2)N TP_Pem_36 4.86e-05 bt0373 8 1.0 C(CC1C(=CC(=O)C(C1=O)O)O)C2=CNC3=C2C(=O)NC(=N3)N C(CC1=CNC2=C1C(=O)NC(=N2)N)CC(=O)C(=C(CC(=O)[O-])O)O TP_Pem_37 4.86e-05 bt0373 8 1.0 C(CC1C(=O)CC(=C(C1=O)O)O)C2=CNC3=C2C(=O)NC(=N3)N C(CC1=CNC2=C1C(=O)NC(=N2)N)CC(=O)CC(=C(C(=O)[O-])O)O TP_Pem_38 4.86e-05 bt0373 8 1.0 C(CC1C(=O)CC(=C(C1=O)O)O)C2=CNC3=C2C(=O)NC(=N3)N CC(=O)C(CCC1=CNC2=C1C(=O)NC(=N2)N)C(=C(C(=O)[O-])O)O TP_Pem_39 4.86e-05 bt0373 8 1.0 C(CC1C(=O)CC(=O)C(=C1O)O)C2=CNC3=C2C(=O)NC(=N3)N CC(=O)C(=C(C(CCC1=CNC2=C1C(=O)NC(=N2)N)C(=O)[O-])O)O TP_Pem_40 4.86e-05 bt0373 8 1.0 C(CC1C(=O)CC(=O)C(=C1O)O)C2=CNC3=C2C(=O)NC(=N3)N C(C1C(=O)C=C(C(C1O)O)O)C(C2=CNC3=C2C(=O)NC(=N3)N)O TP_Pem_41 2.43e-05 bt0242 7 0.1 C(CC1C(=O)C=C(C(C1O)O)O)C2=CNC3=C2C(=O)NC(=N3)N C(C1C(=CC(=O)C(C1O)O)O)C(C2=CNC3=C2C(=O)NC(=N3)N)O TP_Pem_42 2.43e-05 bt0242 7 0.1 C(CC1C(=CC(=O)C(C1O)O)O)C2=CNC3=C2C(=O)NC(=N3)N C(CC(C(=O)CC(=O)CO)C(=O)[O-])C1=CNC2=C1C(=O)NC(=N2)N TP_Pem_43 1.215e-05 bt0044 9 0.25 C(CC(C(=CC(=O)CO)O)C(=O)[O-])C1=CNC2=C1C(=O)NC(=N2)N C(CC(C(=O)CC(=O)[O-])C(=O)CO)C1=CNC2=C1C(=O)NC(=N2)N TP_Pem_44 1.215e-05 bt0044 9 0.25 C(CC(C(=CC(=O)[O-])O)C(=O)CO)C1=CNC2=C1C(=O)NC(=N2)N CC(=O)CO TP_Pem_45 1.215e-05 bt0373 10 1.0 C(CC(C(=O)CC(=O)CO)C(=O)[O-])C1=CNC2=C1C(=O)NC(=N2)N C(C(=O)[O-])O TP_Pem_46 1.215e-05 bt0373,bt0373 10 1.0 C(CC(C(=O)CC(=O)CO)C(=O)[O-])C1=CNC2=C1C(=O)NC(=N2)N,C(CC(C(=O)CC(=O)[O-])C(=O)CO)C1=CNC2=C1C(=O)NC(=N2)N CC(=O)C(CCC1=CNC2=C1C(=O)NC(=N2)N)C(=O)[O-] TP_Pem_47 1.215e-05 bt0373 10 1.0 C(CC(C(=O)CC(=O)CO)C(=O)[O-])C1=CNC2=C1C(=O)NC(=N2)N C(CC(C(=O)[O-])C(=O)[O-])C1=CNC2=C1C(=O)NC(=N2)N TP_Pem_48 1.215e-05 bt0373 10 1.0 C(CC(C(=O)CC(=O)CO)C(=O)[O-])C1=CNC2=C1C(=O)NC(=N2)N C(C(=O)[O-])C(=O)[O-] TP_Pem_49 1.215e-05 bt0373 10 1.0 C(CC(C(=O)CC(=O)[O-])C(=O)CO)C1=CNC2=C1C(=O)NC(=N2)N C(CC1=CNC2=C1C(=O)NC(=N2)N)CC(=O)CO TP_Pem_50 1.215e-05 bt0373 10 1.0 C(CC(C(=O)CC(=O)[O-])C(=O)CO)C1=CNC2=C1C(=O)NC(=N2)N /// Pathway name: Pio, Pathway id: https://envipath.org/package/da267d94-4545-4e2a-85ed-7ff03fa93655/pathway/90683586-7513-47a8-8e42-b4a598ac7e0a SMILES name combined_probability rules generation probability parent CCC1=CN=C(C=C1)CCOC2=CC=C(C=C2)CC3C(=O)NC(=O)S3 Pio 1 0 1 CCC1=CC=C(CCOC2=CC=C(C=C2)CC(C(=O)[O-])SC(=O)N)N=C1 TP_Pio_1 0.5 bt0067 1 0.5 CCC1=CN=C(C=C1)CCOC2=CC=C(C=C2)CC3C(=O)NC(=O)S3 CCC1=CC=C(CC=O)N=C1 TP_Pio_2 0.1 bt0023 2 0.2 CCC1=CC=C(CCOC2=CC=C(C=C2)CC(C(=O)[O-])SC(=O)N)N=C1 C1=C(C=CC(=C1)O)CC(C(=O)[O-])SC(=O)N TP_Pio_3 0.1 bt0023 2 0.2 CCC1=CC=C(CCOC2=CC=C(C=C2)CC(C(=O)[O-])SC(=O)N)N=C1 CCC1=CC=C(CC(=O)[O-])N=C1 TP_Pio_4 0.08000000000000002 bt0003 3 0.8 CCC1=CC=C(CC=O)N=C1 C(=O)(N)S TP_Pio_5 0.005000000000000001 bt0259 3 0.05 C1=C(C=CC(=C1)O)CC(C(=O)[O-])SC(=O)N C1=C(C=CC(=C1)O)CC(=O)C(=O)[O-] TP_Pio_6 0.005000000000000001 bt0259 3 0.05 C1=C(C=CC(=C1)O)CC(C(=O)[O-])SC(=O)N C1=C(C=CC(=C1)O)CC(=O)[O-] TP_Pio_7 0.0022500000000000007 bt0082 4 0.45 C1=C(C=CC(=C1)O)CC(=O)C(=O)[O-] C1=C(C=C(C(=C1)O)O)CC(=O)[O-] TP_Pio_8 0.00022500000000000008 bt0014 5 0.1 C1=C(C=CC(=C1)O)CC(=O)[O-] C1=C(C=C(CC(=O)[O-])C(=C1)O)O TP_Pio_9 0.00022500000000000008 bt0234 5 0.1 C1=C(C=CC(=C1)O)CC(=O)[O-] /// Pathway name: Que, Pathway id: https://envipath.org/package/da267d94-4545-4e2a-85ed-7ff03fa93655/pathway/1ce4ed57-cf65-4de6-b2a4-f3b585ee4a1c SMILES name combined_probability rules generation probability parent C1CN(CCN1CCOCCO)C2=NC3=CC=CC=C3SC4=CC=CC=C42 Que 1 0 1 C1=CC=C2C(=C1)C(=NC3=C(C=CC=C3)S2)N4CCN(CC4)CCOCC=O TP_Que_1 0.2 bt0001 1 0.2 C1CN(CCN1CCOCCO)C2=NC3=CC=CC=C3SC4=CC=CC=C42 C1=CC=C2C(=C1)C(=NC3=C(C=CC=C3)S2=O)N4CCN(CC4)CCOCCO TP_Que_2 0.2 bt0162 1 0.2 C1CN(CCN1CCOCCO)C2=NC3=CC=CC=C3SC4=CC=CC=C42 C(=O)COCCO TP_Que_3 0.1 bt0063 1 0.1 C1CN(CCN1CCOCCO)C2=NC3=CC=CC=C3SC4=CC=CC=C42 C1=CC=C2C(=C1)C(=NC3=C(C=CC=C3)S2)N4CCNCC4 TP_Que_4 0.1 bt0063 1 0.1 C1CN(CCN1CCOCCO)C2=NC3=CC=CC=C3SC4=CC=CC=C42 C1=CC=C2C(=C1)C(=NC3=C(C=CC=C3)S2)NCCN(CC=O)CCOCCO TP_Que_5 0.1 bt0063 1 0.1 C1CN(CCN1CCOCCO)C2=NC3=CC=CC=C3SC4=CC=CC=C42 C1=CC=C2C(=C1)C(=NC3=C(C=CC=C3)S2)N(CCNCCOCCO)CC=O TP_Que_6 0.1 bt0063 1 0.1 C1CN(CCN1CCOCCO)C2=NC3=CC=CC=C3SC4=CC=CC=C42 C1=CC=C2C(=C1)C(=NC3=C(C=CC=C3)S2(=O)=O)N4CCN(CC4)CCOCCO TP_Que_7 0.1 bt0193 2 0.5 C1=CC=C2C(=C1)C(=NC3=C(C=CC=C3)S2=O)N4CCN(CC4)CCOCCO C1=CC=C2C(=C1)C(=NC3=C(C=CC=C3)S2)N4CCN(CC4)CCOCC(=O)[O-] TP_Que_8 0.1 bt0003 2 0.5 C1=CC=C2C(=C1)C(=NC3=C(C=CC=C3)S2)N4CCN(CC4)CCOCC=O C(COCC(=O)[O-])O TP_Que_9 0.06999999999999999 bt0003 2 0.7 C(=O)COCCO C1=CC=C2C(=C1)C(=NC3=C(C=CC=C3)S2)NCCN(CCOCCO)CC(=O)[O-] TP_Que_10 0.06 bt0003 2 0.6 C1=CC=C2C(=C1)C(=NC3=C(C=CC=C3)S2)NCCN(CC=O)CCOCCO C1=CC=C2C(=C1)C(=NC3=C(C=CC=C3)S2)N(CCNCCOCCO)CC(=O)[O-] TP_Que_11 0.06 bt0003 2 0.6 C1=CC=C2C(=C1)C(=NC3=C(C=CC=C3)S2)N(CCNCCOCCO)CC=O C1=CC=C2C(=C1)C(=NC3=C(C=CC=C3)S2=O)N4CCNCC4 TP_Que_12 0.05500000000000001 bt0162 2 0.1 C1=CC=C2C(=C1)C(=NC3=C(C=CC=C3)S2)N4CCNCC4 C(CO)O TP_Que_13 0.04000000000000001 bt0023 2 0.4 C(=O)COCCO C(=O)CO TP_Que_14 0.04000000000000001 bt0023 2 0.4 C(=O)COCCO C(=O)C=O TP_Que_15 0.04000000000000001 bt0023 2 0.4 C(=O)COCCO C1=CC=C2C(=C1)C(=NC3=C(C=CC=C3)S2=O)N4CCN(CC4)CCOCC=O TP_Que_16 0.04000000000000001 bt0162,bt0001 2 0.2 C1=CC=C2C(=C1)C(=NC3=C(C=CC=C3)S2)N4CCN(CC4)CCOCC=O,C1=CC=C2C(=C1)C(=NC3=C(C=CC=C3)S2=O)N4CCN(CC4)CCOCCO C1=CC=C2C(=C1)C(=NC3=C(C=CC=C3)S2(=O)=O)N4CCNCC4 TP_Que_17 0.027500000000000004 bt0193 3 0.1 C1=CC=C2C(=C1)C(=NC3=C(C=CC=C3)S2=O)N4CCNCC4 C(C(=O)[O-])O TP_Que_18 0.020999999999999998 bt0023 3 0.1 C(COCC(=O)[O-])O C(=O)C(=O)[O-] TP_Que_19 0.020999999999999998 bt0023 3 0.1 C(COCC(=O)[O-])O C(=O)COCC=O TP_Que_20 0.020000000000000004 bt0063 2 0.1 C1=CC=C2C(=C1)C(=NC3=C(C=CC=C3)S2)N4CCN(CC4)CCOCC=O C1=CC=C2C(=C1)C(=NC3=C(C=CC=C3)S2)NCCNCC=O TP_Que_21 0.020000000000000004 bt0063 2 0.2 C1=CC=C2C(=C1)C(=NC3=C(C=CC=C3)S2)N4CCNCC4 C1=CC=C2C(=C1)C(=NC3=C(C=CC=C3)S2)N(CCN)CC=O TP_Que_22 0.020000000000000004 bt0063 2 0.2 C1=CC=C2C(=C1)C(=NC3=C(C=CC=C3)S2)N4CCNCC4 C1=CC=C2C(=C1)C(=NC3=C(C=CC=C3)S2)N(CCNCCOCC=O)CC=O TP_Que_23 0.020000000000000004 bt0063 2 0.1 C1=CC=C2C(=C1)C(=NC3=C(C=CC=C3)S2)N4CCN(CC4)CCOCC=O C1=CC=C2C(=C1)C(=NC3=C(C=CC=C3)S2)NCCN(CC=O)CCOCC=O TP_Que_24 0.020000000000000004 bt0063 2 0.1 C1=CC=C2C(=C1)C(=NC3=C(C=CC=C3)S2)N4CCN(CC4)CCOCC=O C1=CC=C2C(=C1)C(=NC3=C(C=CC=C3)S2=O)N(CCNCCOCCO)CC=O TP_Que_25 0.020000000000000004 bt0063,bt0162 2 0.1 C1=CC=C2C(=C1)C(=NC3=C(C=CC=C3)S2=O)N4CCN(CC4)CCOCCO,C1=CC=C2C(=C1)C(=NC3=C(C=CC=C3)S2)N(CCNCCOCCO)CC=O C1=CC=C2C(=C1)C(=NC3=C(C=CC=C3)S2=O)NCCN(CC=O)CCOCCO TP_Que_26 0.020000000000000004 bt0063,bt0162 2 0.1 C1=CC=C2C(=C1)C(=NC3=C(C=CC=C3)S2=O)N4CCN(CC4)CCOCCO,C1=CC=C2C(=C1)C(=NC3=C(C=CC=C3)S2)NCCN(CC=O)CCOCCO C(=O)COCC(=O)[O-] TP_Que_27 0.020000000000000004 bt0063 3 0.2 C1=CC=C2C(=C1)C(=NC3=C(C=CC=C3)S2)N4CCN(CC4)CCOCC(=O)[O-] C1=CC=C2C(=C1)C(=NC3=C(C=CC=C3)S2(=O)=O)N4CCN(CC4)CCOCC=O TP_Que_28 0.020000000000000004 bt0001,bt0193 3 0.2 C1=CC=C2C(=C1)C(=NC3=C(C=CC=C3)S2(=O)=O)N4CCN(CC4)CCOCCO,C1=CC=C2C(=C1)C(=NC3=C(C=CC=C3)S2=O)N4CCN(CC4)CCOCC=O C1=CC=C2C(=C1)C(=NC3=C(C=CC=C3)S2)N(CCNCCOCC(=O)[O-])CC=O TP_Que_29 0.020000000000000004 bt0063 3 0.2 C1=CC=C2C(=C1)C(=NC3=C(C=CC=C3)S2)N4CCN(CC4)CCOCC(=O)[O-] C1=CC=C2C(=C1)C(=NC3=C(C=CC=C3)S2)NCCN(CC=O)CCOCC(=O)[O-] TP_Que_30 0.020000000000000004 bt0063 3 0.2 C1=CC=C2C(=C1)C(=NC3=C(C=CC=C3)S2)N4CCN(CC4)CCOCC(=O)[O-] C1=CC=C2C(=C1)C(=NC3=C(C=CC=C3)S2=O)N4CCN(CC4)CCOCC(=O)[O-] TP_Que_31 0.020000000000000004 bt0162,bt0003 3 0.2 C1=CC=C2C(=C1)C(=NC3=C(C=CC=C3)S2)N4CCN(CC4)CCOCC(=O)[O-],C1=CC=C2C(=C1)C(=NC3=C(C=CC=C3)S2=O)N4CCN(CC4)CCOCC=O C1=CC=C2C(=C1)C(=NC3=C(C=CC=C3)S2=O)N(CCNCCOCCO)CC(=O)[O-] TP_Que_32 0.012000000000000002 bt0003 3 0.2 C1=CC=C2C(=C1)C(=NC3=C(C=CC=C3)S2=O)N(CCNCCOCCO)CC=O C1=CC=C2C(=C1)C(=NC3=C(C=CC=C3)S2=O)NCCN(CCOCCO)CC(=O)[O-] TP_Que_33 0.012000000000000002 bt0003 3 0.2 C1=CC=C2C(=C1)C(=NC3=C(C=CC=C3)S2=O)NCCN(CC=O)CCOCCO C1=CC=C2C(=C1)C(=NC3=C(C=CC=C3)S2=O)NCCNCC=O TP_Que_34 0.011000000000000003 bt0063 3 0.2 C1=CC=C2C(=C1)C(=NC3=C(C=CC=C3)S2=O)N4CCNCC4 C1=CC=C2C(=C1)C(=NC3=C(C=CC=C3)S2=O)N(CCN)CC=O TP_Que_35 0.011000000000000003 bt0063 3 0.2 C1=CC=C2C(=C1)C(=NC3=C(C=CC=C3)S2=O)N4CCNCC4 C(COCCO)N TP_Que_36 0.010000000000000002 bt0063 2 0.1 C1=CC=C2C(=C1)C(=NC3=C(C=CC=C3)S2)N(CCNCCOCCO)CC=O C(C=O)NCCOCCO TP_Que_37 0.010000000000000002 bt0063,bt0063 2 0.1 C1=CC=C2C(=C1)C(=NC3=C(C=CC=C3)S2)NCCN(CC=O)CCOCCO,C1=CC=C2C(=C1)C(=NC3=C(C=CC=C3)S2)N(CCNCCOCCO)CC=O C(C=O)N(CC=O)CCOCCO TP_Que_38 0.010000000000000002 bt0063 2 0.1 C1=CC=C2C(=C1)C(=NC3=C(C=CC=C3)S2)NCCN(CC=O)CCOCCO C1=CC=C2C(=C1)C(=NC3=C(C=CC=C3)S2)N TP_Que_39 0.010000000000000002 bt0063 2 0.1 C1=CC=C2C(=C1)C(=NC3=C(C=CC=C3)S2)NCCN(CC=O)CCOCCO C1=CC=C2C(=C1)C(=NC3=C(C=CC=C3)S2)NCC=O TP_Que_40 0.010000000000000002 bt0063,bt0063 2 0.1 C1=CC=C2C(=C1)C(=NC3=C(C=CC=C3)S2)NCCN(CC=O)CCOCCO,C1=CC=C2C(=C1)C(=NC3=C(C=CC=C3)S2)N(CCNCCOCCO)CC=O C1=CC=C2C(=C1)C(=NC3=C(C=CC=C3)S2)NCCNCCOCCO TP_Que_41 0.010000000000000002 bt0063,bt0063 2 0.1 C1=CC=C2C(=C1)C(=NC3=C(C=CC=C3)S2)NCCN(CC=O)CCOCCO,C1=CC=C2C(=C1)C(=NC3=C(C=CC=C3)S2)N(CCNCCOCCO)CC=O C1=CC=C2C(=C1)C(=NC3=C(C=CC=C3)S2)N(CC=O)CC=O TP_Que_42 0.010000000000000002 bt0063 2 0.1 C1=CC=C2C(=C1)C(=NC3=C(C=CC=C3)S2)N(CCNCCOCCO)CC=O C1=CC=C2C(=C1)C(=NC3=C(C=CC=C3)S2)N4CCN(CC4)CCO TP_Que_43 0.010000000000000002 bt0023 3 0.1 C1=CC=C2C(=C1)C(=NC3=C(C=CC=C3)S2)N4CCN(CC4)CCOCC(=O)[O-] C1=CC=C2C(=C1)C(=NC3=C(C=CC=C3)S2)N4CCN(CC4)CC=O TP_Que_44 0.010000000000000002 bt0023 3 0.1 C1=CC=C2C(=C1)C(=NC3=C(C=CC=C3)S2)N4CCN(CC4)CCOCC(=O)[O-] C1=CC=C2C(=C1)C(=NC3=C(C=CC=C3)S2)NCCNCC(=O)[O-] TP_Que_45 0.010000000000000002 bt0003 3 0.1 C1=CC=C2C(=C1)C(=NC3=C(C=CC=C3)S2)NCCNCC=O C1=CC=C2C(=C1)C(=NC3=C(C=CC=C3)S2(=O)=O)N4CCN(CC4)CCO TP_Que_46 0.010000000000000002 bt0023 3 0.1 C1=CC=C2C(=C1)C(=NC3=C(C=CC=C3)S2(=O)=O)N4CCN(CC4)CCOCCO C1=CC=C2C(=C1)C(=NC3=C(C=CC=C3)S2(=O)=O)N4CCN(CC4)CC=O TP_Que_47 0.010000000000000002 bt0023 3 0.1 C1=CC=C2C(=C1)C(=NC3=C(C=CC=C3)S2(=O)=O)N4CCN(CC4)CCOCCO C1=CC=C2C(=C1)C(=NC3=C(C=CC=C3)S2(=O)=O)N(CCNCCOCCO)CC=O TP_Que_48 0.010000000000000002 bt0063,bt0193 3 0.1 C1=CC=C2C(=C1)C(=NC3=C(C=CC=C3)S2(=O)=O)N4CCN(CC4)CCOCCO,C1=CC=C2C(=C1)C(=NC3=C(C=CC=C3)S2=O)N(CCNCCOCCO)CC=O C1=CC=C2C(=C1)C(=NC3=C(C=CC=C3)S2(=O)=O)NCCN(CC=O)CCOCCO TP_Que_49 0.010000000000000002 bt0063,bt0193 3 0.1 C1=CC=C2C(=C1)C(=NC3=C(C=CC=C3)S2(=O)=O)N4CCN(CC4)CCOCCO,C1=CC=C2C(=C1)C(=NC3=C(C=CC=C3)S2=O)NCCN(CC=O)CCOCCO C1=CC=C2C(=C1)C(=NC3=C(C=CC=C3)S2)N(CCNCCOCC=O)CC(=O)[O-] TP_Que_50 0.010000000000000002 bt0003 3 0.5 C1=CC=C2C(=C1)C(=NC3=C(C=CC=C3)S2)N(CCNCCOCC=O)CC=O /// Pathway name: Reg, Pathway id: https://envipath.org/package/da267d94-4545-4e2a-85ed-7ff03fa93655/pathway/1704b849-2ccc-49f5-aa80-35bcec5df599 SMILES name combined_probability rules generation probability parent CNC(=O)C1=NC=CC(=C1)OC2=CC(=C(C=C2)NC(=O)NC3=CC(=C(C=C3)Cl)C(F)(F)F)F Reg 1 0 1 C1=C(C=C(C(=C1)Cl)C(F)(F)F)N TP_Reg_1 0.5 bt0068 1 0.5 CNC(=O)C1=NC=CC(=C1)OC2=CC(=C(C=C2)NC(=O)NC3=CC(=C(C=C3)Cl)C(F)(F)F)F C1=C(C=C(C(=C1)Cl)C(F)(F)F)NC(=O)[O-] TP_Reg_2 0.5 bt0068 1 0.5 CNC(=O)C1=NC=CC(=C1)OC2=CC(=C(C=C2)NC(=O)NC3=CC(=C(C=C3)Cl)C(F)(F)F)F CNC(=O)C1=CC(=CC=N1)OC2=CC=C(C(=C2)F)N TP_Reg_3 0.5 bt0068 1 0.5 CNC(=O)C1=NC=CC(=C1)OC2=CC(=C(C=C2)NC(=O)NC3=CC(=C(C=C3)Cl)C(F)(F)F)F CNC(=O)C1=CC(=CC=N1)OC2=CC=C(C(=C2)F)NC(=O)[O-] TP_Reg_4 0.5 bt0068 1 0.5 CNC(=O)C1=NC=CC(=C1)OC2=CC(=C(C=C2)NC(=O)NC3=CC(=C(C=C3)Cl)C(F)(F)F)F C=O TP_Reg_5 0.2 bt0243 1 0.2 CNC(=O)C1=NC=CC(=C1)OC2=CC(=C(C=C2)NC(=O)NC3=CC(=C(C=C3)Cl)C(F)(F)F)F C1=C(C=C(C(=C1)Cl)C(F)(F)F)NC(=O)NC2=CC=C(C=C2F)OC3=CC=NC(=C3)C(=O)N TP_Reg_6 0.2 bt0243 1 0.2 CNC(=O)C1=NC=CC(=C1)OC2=CC(=C(C=C2)NC(=O)NC3=CC(=C(C=C3)Cl)C(F)(F)F)F C1=CC(=CC(=C1)C(F)(F)F)N TP_Reg_7 0.2 bt0029 2 0.4 C1=C(C=C(C(=C1)Cl)C(F)(F)F)N C1=C(C=C(C(=C1)Cl)C(F)(F)F)NC(=O)NC2=CC=C(C=C2F)OC3=CC=NC(=C3)C(=O)[O-] TP_Reg_8 0.2 bt0027 2 0.1 C1=C(C=C(C(=C1)Cl)C(F)(F)F)NC(=O)NC2=CC=C(C=C2F)OC3=CC=NC(=C3)C(=O)N N TP_Reg_9 0.15 bt0065 2 0.3 C1=C(C=C(C(=C1)Cl)C(F)(F)F)N C1=C(C(=CC(=C1C(F)(F)F)Cl)O)O TP_Reg_10 0.15 bt0065 2 0.3 C1=C(C=C(C(=C1)Cl)C(F)(F)F)N C1=C(C(=C(C(=C1)O)O)C(F)(F)F)Cl TP_Reg_11 0.15 bt0065 2 0.3 C1=C(C=C(C(=C1)Cl)C(F)(F)F)N C1=C(C=C(C(=C1)N)F)OC2=CC=NC(=C2)C(=O)N TP_Reg_12 0.13999999999999999 bt0068 2 0.7 C1=C(C=C(C(=C1)Cl)C(F)(F)F)NC(=O)NC2=CC=C(C=C2F)OC3=CC=NC(=C3)C(=O)N C1=C(C=C(C(=C1)NC(=O)[O-])F)OC2=CC=NC(=C2)C(=O)N TP_Reg_13 0.13999999999999999 bt0068 2 0.7 C1=C(C=C(C(=C1)Cl)C(F)(F)F)NC(=O)NC2=CC=C(C=C2F)OC3=CC=NC(=C3)C(=O)N C1=C(C=C(C(=C1)N)F)OC2=CC=NC(=C2)C(=O)[O-] TP_Reg_14 0.13999999999999999 bt0068 3 0.2 C1=C(C=C(C(=C1)Cl)C(F)(F)F)NC(=O)NC2=CC=C(C=C2F)OC3=CC=NC(=C3)C(=O)[O-] C1=C(C=C(C(=C1)NC(=O)[O-])F)OC2=CC=NC(=C2)C(=O)[O-] TP_Reg_15 0.13999999999999999 bt0068 3 0.2 C1=C(C=C(C(=C1)Cl)C(F)(F)F)NC(=O)NC2=CC=C(C=C2F)OC3=CC=NC(=C3)C(=O)[O-] C(=C/C(=O)[O-])/C(=C(\C(=O)[O-])/C(F)(F)F)/Cl TP_Reg_16 0.135 bt0254 3 0.9 C1=C(C(=C(C(=C1)O)O)C(F)(F)F)Cl CN TP_Reg_17 0.1 bt0067,bt0067,bt0067 1 0.1 CNC(=O)C1=NC=CC(=C1)OC2=CC(=C(C=C2)NC(=O)NC3=CC(=C(C=C3)Cl)C(F)(F)F)F,CNC(=O)C1=CC(=CC=N1)OC2=CC=C(C(=C2)F)N,CNC(=O)C1=CC(=CC=N1)OC2=CC=C(C(=C2)F)NC(=O)[O-] CNC(=O)C1=CC(=CC=N1)OC2=CC(=C(C(=C2O)O)NC(=O)NC3=CC=C(C(=C3)C(F)(F)F)Cl)F TP_Reg_18 0.1 bt0005 1 0.1 CNC(=O)C1=NC=CC(=C1)OC2=CC(=C(C=C2)NC(=O)NC3=CC(=C(C=C3)Cl)C(F)(F)F)F CNC(=O)C1=CC(=CC=N1)OC2=CC=C(C(=C2)F)NC(=O)NC3=CC(=C(C(=C3O)O)Cl)C(F)(F)F TP_Reg_19 0.1 bt0005 1 0.1 CNC(=O)C1=NC=CC(=C1)OC2=CC(=C(C=C2)NC(=O)NC3=CC(=C(C=C3)Cl)C(F)(F)F)F CNC(=O)C1=NC(=C(C(=C1)OC2=CC=C(C(=C2)F)NC(=O)NC3=CC=C(C(=C3)C(F)(F)F)Cl)O)O TP_Reg_20 0.1 bt0005 1 0.1 CNC(=O)C1=NC=CC(=C1)OC2=CC(=C(C=C2)NC(=O)NC3=CC(=C(C=C3)Cl)C(F)(F)F)F C(=O)(N)[O-] TP_Reg_21 0.1 bt0065 2 0.2 C1=C(C=C(C(=C1)Cl)C(F)(F)F)NC(=O)[O-] C1=C(C(=C(C(=C1C(F)(F)F)Cl)O)O)N TP_Reg_22 0.05 bt0068 2 0.5 CNC(=O)C1=CC(=CC=N1)OC2=CC=C(C(=C2)F)NC(=O)NC3=CC(=C(C(=C3O)O)Cl)C(F)(F)F C1=CC(=CC(=C1)C(F)(F)F)NC(=O)[O-] TP_Reg_23 0.05 bt0029 2 0.1 C1=C(C=C(C(=C1)Cl)C(F)(F)F)NC(=O)[O-] C1=C(C(=C(C(=C1C(F)(F)F)Cl)O)O)NC(=O)[O-] TP_Reg_24 0.05 bt0068 2 0.5 CNC(=O)C1=CC(=CC=N1)OC2=CC=C(C(=C2)F)NC(=O)NC3=CC(=C(C(=C3O)O)Cl)C(F)(F)F CNC(=O)C1=CC(=CC=N1)OC2=CC(=C(C(=C2O)O)N)F TP_Reg_25 0.05 bt0068 2 0.5 CNC(=O)C1=CC(=CC=N1)OC2=CC(=C(C(=C2O)O)NC(=O)NC3=CC=C(C(=C3)C(F)(F)F)Cl)F CNC(=O)C1=NC(=C(C(=C1)OC2=CC=C(C(=C2)F)N)O)O TP_Reg_26 0.05 bt0068 2 0.5 CNC(=O)C1=NC(=C(C(=C1)OC2=CC=C(C(=C2)F)NC(=O)NC3=CC=C(C(=C3)C(F)(F)F)Cl)O)O CNC(=O)C1=CC(=CC=N1)OC2=CC(=C(C(=C2O)O)NC(=O)[O-])F TP_Reg_27 0.05 bt0068 2 0.5 CNC(=O)C1=CC(=CC=N1)OC2=CC(=C(C(=C2O)O)NC(=O)NC3=CC=C(C(=C3)C(F)(F)F)Cl)F CNC(=O)C1=NC(=C(C(=C1)OC2=CC=C(C(=C2)F)NC(=O)[O-])O)O TP_Reg_28 0.05 bt0068 2 0.5 CNC(=O)C1=NC(=C(C(=C1)OC2=CC=C(C(=C2)F)NC(=O)NC3=CC=C(C(=C3)C(F)(F)F)Cl)O)O C1=CC(=CC(=C1)C(F)(F)F)NC(=O)NC2=CC=C(C=C2F)OC3=CC=NC(=C3)C(=O)N TP_Reg_29 0.04000000000000001 bt0029 2 0.2 C1=C(C=C(C(=C1)Cl)C(F)(F)F)NC(=O)NC2=CC=C(C=C2F)OC3=CC=NC(=C3)C(=O)N C1=CC(=C(C(=C1)C(F)(F)F)O)O TP_Reg_30 0.04000000000000001 bt0065 3 0.2 C1=CC(=CC(=C1)C(F)(F)F)N C1=C(C=C(C(=C1)O)O)C(F)(F)F TP_Reg_31 0.04000000000000001 bt0065 3 0.2 C1=CC(=CC(=C1)C(F)(F)F)N C1=CC(=CC(=C1)C(F)(F)F)NC(=O)NC2=CC=C(C=C2F)OC3=CC=NC(=C3)C(=O)[O-] TP_Reg_32 0.04000000000000001 bt0027 3 1.0 C1=CC(=CC(=C1)C(F)(F)F)NC(=O)NC2=CC=C(C=C2F)OC3=CC=NC(=C3)C(=O)N CNC(=O)C1=CC(=CC=N1)OC2=CC(=C(C(=C2O)O)O)F TP_Reg_33 0.037500000000000006 bt0388 3 0.75 CNC(=O)C1=CC(=CC=N1)OC2=CC(=C(C(=C2O)O)N)F C1=C(C(=C(C(=C1C(F)(F)F)Cl)O)O)O TP_Reg_34 0.032499999999999994 bt0388 3 0.6499999999999999 C1=C(C(=C(C(=C1C(F)(F)F)Cl)O)O)N CNC(=O)C1=NC(=C(C(=C1)OC2=CC=C(C(=C2)F)NC(=O)NC3=CC(=C(C(=C3O)O)Cl)C(F)(F)F)O)O TP_Reg_35 0.03 bt0005 2 0.3 CNC(=O)C1=NC(=C(C(=C1)OC2=CC=C(C(=C2)F)NC(=O)NC3=CC=C(C(=C3)C(F)(F)F)Cl)O)O CNC(=O)C1=NC(=C(C(=C1)OC2=CC(=C(C(=C2O)O)NC(=O)NC3=CC=C(C(=C3)C(F)(F)F)Cl)F)O)O TP_Reg_36 0.03 bt0005 2 0.3 CNC(=O)C1=NC(=C(C(=C1)OC2=CC=C(C(=C2)F)NC(=O)NC3=CC=C(C(=C3)C(F)(F)F)Cl)O)O CNC(=O)/C(=N/C(=O)[O-])/C=C(\C(=O)[O-])/OC1=CC=C(C(=C1)F)NC(=O)NC2=CC=C(C(=C2)C(F)(F)F)Cl TP_Reg_37 0.03 bt0254 2 0.3 CNC(=O)C1=NC(=C(C(=C1)OC2=CC=C(C(=C2)F)NC(=O)NC3=CC=C(C(=C3)C(F)(F)F)Cl)O)O C1=C(C=C(C(=C1)Cl)C(F)(F)F)NC(=O)NC2=CC=C(C=C2F)OC3=CC(=NC(=C3O)O)C(=O)N TP_Reg_38 0.020000000000000004 bt0005,bt0243 2 0.1 C1=C(C=C(C(=C1)Cl)C(F)(F)F)NC(=O)NC2=CC=C(C=C2F)OC3=CC=NC(=C3)C(=O)N,CNC(=O)C1=NC(=C(C(=C1)OC2=CC=C(C(=C2)F)NC(=O)NC3=CC=C(C(=C3)C(F)(F)F)Cl)O)O C1=C(C=C(C(=C1)NC(=O)NC2=CC(=C(C(=C2O)O)Cl)C(F)(F)F)F)OC3=CC=NC(=C3)C(=O)N TP_Reg_39 0.020000000000000004 bt0005 2 0.1 C1=C(C=C(C(=C1)Cl)C(F)(F)F)NC(=O)NC2=CC=C(C=C2F)OC3=CC=NC(=C3)C(=O)N C1=C(C=C(C(=C1)Cl)C(F)(F)F)NC(=O)NC2=C(C=C(C(=C2O)O)OC3=CC=NC(=C3)C(=O)N)F TP_Reg_40 0.020000000000000004 bt0005 2 0.1 C1=C(C=C(C(=C1)Cl)C(F)(F)F)NC(=O)NC2=CC=C(C=C2F)OC3=CC=NC(=C3)C(=O)N CNC(=O)/C(=N/C(=O)[O-])/C=C(\C(=O)[O-])/OC1=CC=C(C(=C1)F)N TP_Reg_41 0.020000000000000004 bt0254 3 0.4 CNC(=O)C1=NC(=C(C(=C1)OC2=CC=C(C(=C2)F)N)O)O CNC(=O)/C(=N/C(=O)[O-])/C=C(\C(=O)[O-])/OC1=CC=C(C(=C1)F)NC(=O)[O-] TP_Reg_42 0.020000000000000004 bt0254 3 0.4 CNC(=O)C1=NC(=C(C(=C1)OC2=CC=C(C(=C2)F)NC(=O)[O-])O)O C1=C(C=C(C(=C1)Cl)C(F)(F)F)NC(=O)NC2=CC=C(C=C2F)OC3=CC(=NC(=C3O)O)C(=O)[O-] TP_Reg_43 0.020000000000000004 bt0027 3 0.1 C1=C(C=C(C(=C1)Cl)C(F)(F)F)NC(=O)NC2=CC=C(C=C2F)OC3=CC(=NC(=C3O)O)C(=O)N C1=C(C=C(C(=C1)NC(=O)NC2=CC(=C(C(=C2O)O)Cl)C(F)(F)F)F)OC3=CC=NC(=C3)C(=O)[O-] TP_Reg_44 0.020000000000000004 bt0027 3 1.0 C1=C(C=C(C(=C1)NC(=O)NC2=CC(=C(C(=C2O)O)Cl)C(F)(F)F)F)OC3=CC=NC(=C3)C(=O)N C1=C(C=C(C(=C1)Cl)C(F)(F)F)NC(=O)NC2=C(C=C(C(=C2O)O)OC3=CC=NC(=C3)C(=O)[O-])F TP_Reg_45 0.020000000000000004 bt0027 3 1.0 C1=C(C=C(C(=C1)Cl)C(F)(F)F)NC(=O)NC2=C(C=C(C(=C2O)O)OC3=CC=NC(=C3)C(=O)N)F CNC(=O)C1=CC(=CC=N1)OC2=C(C(=C(C=C2O)O)F)O TP_Reg_46 0.016875 bt0154 4 0.44999999999999996 CNC(=O)C1=CC(=CC=N1)OC2=CC(=C(C(=C2O)O)O)F CNC(=O)C1=NC(=C(C(=C1)OC2=CC(=C(C(=C2O)O)N)F)O)O TP_Reg_47 0.015 bt0068 3 0.2 CNC(=O)C1=NC(=C(C(=C1)OC2=CC(=C(C(=C2O)O)NC(=O)NC3=CC=C(C(=C3)C(F)(F)F)Cl)F)O)O CNC(=O)C1=NC(=C(C(=C1)OC2=CC(=C(C(=C2O)O)NC(=O)[O-])F)O)O TP_Reg_48 0.015 bt0068 3 0.2 CNC(=O)C1=NC(=C(C(=C1)OC2=CC(=C(C(=C2O)O)NC(=O)NC3=CC=C(C(=C3)C(F)(F)F)Cl)F)O)O C1=C(C=C(C(=C1)N)F)OC2=CC(=NC(=C2O)O)C(=O)N TP_Reg_49 0.014000000000000002 bt0068 3 0.7 C1=C(C=C(C(=C1)Cl)C(F)(F)F)NC(=O)NC2=CC=C(C=C2F)OC3=CC(=NC(=C3O)O)C(=O)N C1=C(C=C(C(=O)N)N=C1)OC2=CC(=C(C(=C2O)O)N)F TP_Reg_50 0.014000000000000002 bt0068 3 0.7 C1=C(C=C(C(=C1)Cl)C(F)(F)F)NC(=O)NC2=C(C=C(C(=C2O)O)OC3=CC=NC(=C3)C(=O)N)F /// Pathway name: Rid, Pathway id: https://envipath.org/package/da267d94-4545-4e2a-85ed-7ff03fa93655/pathway/48cca2bf-fa4a-4ee1-aeef-91915a7f9b90 SMILES name combined_probability rules generation probability parent CC1CCC2CC(C(=CC=CC=CC(CC(C(=O)C(C(C(=CC(C(=O)CC(OC(=O)C3CCCCN3C(=O)C(=O)C1(O2)O)C(C)CC4CCC(C(C4)OC)OP(=O)(C)C)C)C)O)OC)C)C)C)OC Rid 1 0 1 CC(C=CC=CC=C(C)C(CC1CCC(C)C(C(=O)C(=O)[O-])(O)O1)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC2CCC(C(C2)OC)OP(=O)(C)C)OC(=O)C3CCCCN3)C)O)OC TP_Rid_1 0.5 bt0430 1 0.5 CC1CCC2CC(C(=CC=CC=CC(CC(C(=O)C(C(C(=CC(C(=O)CC(OC(=O)C3CCCCN3C(=O)C(=O)C1(O2)O)C(C)CC4CCC(C(C4)OC)OP(=O)(C)C)C)C)O)OC)C)C)C)OC CC(C=CC=CC=C(C)C(CC1CCC(C)C(C(=O)C(=O)N2CCCCC2C(=O)[O-])(O)O1)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC3CCC(C(C3)OC)OP(=O)(C)C)O)C)O)OC TP_Rid_2 0.5 bt0024 1 0.5 CC1CCC2CC(C(=CC=CC=CC(CC(C(=O)C(C(C(=CC(C(=O)CC(OC(=O)C3CCCCN3C(=O)C(=O)C1(O2)O)C(C)CC4CCC(C(C4)OC)OP(=O)(C)C)C)C)O)OC)C)C)C)OC CC1C=CC=CC=C(C)C(CC(CCC(C)C(=O)C(=O)C(=O)N2CCCCC2C(=O)OC(CC(=O)C(C)C=C(C)C(C(C(=O)C(C)C1)OC)O)C(C)CC3CCC(C(C3)OC)OP(=O)(C)C)O)OC TP_Rid_3 0.3 bt0434 1 0.3 CC1CCC2CC(C(=CC=CC=CC(CC(C(=O)C(C(C(=CC(C(=O)CC(OC(=O)C3CCCCN3C(=O)C(=O)C1(O2)O)C(C)CC4CCC(C(C4)OC)OP(=O)(C)C)C)C)O)OC)C)C)C)OC C1CCNC(C1)C(=O)[O-] TP_Rid_4 0.25 bt0430 2 0.4 CC(C=CC=CC=C(C)C(CC1CCC(C)C(C(=O)C(=O)N2CCCCC2C(=O)[O-])(O)O1)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC3CCC(C(C3)OC)OP(=O)(C)C)O)C)O)OC CC(C=CC=CC=C(C)C(CC1CCC(C)C(C(=O)C(=O)[O-])(O)O1)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC2CCC(C(C2)OC)OP(=O)(C)C)O)C)O)OC TP_Rid_5 0.25 bt0430 2 0.4 CC(C=CC=CC=C(C)C(CC1CCC(C)C(C(=O)C(=O)N2CCCCC2C(=O)[O-])(O)O1)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC3CCC(C(C3)OC)OP(=O)(C)C)O)C)O)OC CC1C=CC=CC=C(C)C(CC(=O)CCC(C)C(C(=O)C(=O)N2CCCCC2C(=O)OC(CC(=O)C(C)C=C(C)C(C(C(=O)C(C)C1)OC)O)C(C)CC3CCC(C(C3)OC)OP(=O)(C)C)(O)O)OC TP_Rid_6 0.2 bt0023 1 0.2 CC1CCC2CC(C(=CC=CC=CC(CC(C(=O)C(C(C(=CC(C(=O)CC(OC(=O)C3CCCCN3C(=O)C(=O)C1(O2)O)C(C)CC4CCC(C(C4)OC)OP(=O)(C)C)C)C)O)OC)C)C)C)OC CC(C=CC=CC=C(C)C(CC(CCC(C)C(=O)C(=O)C(=O)[O-])O)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC1CCC(C(C1)OC)OP(=O)(C)C)OC(=O)C2CCCCN2)C)O)OC TP_Rid_7 0.2 bt0434 2 0.4 CC(C=CC=CC=C(C)C(CC1CCC(C)C(C(=O)C(=O)[O-])(O)O1)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC2CCC(C(C2)OC)OP(=O)(C)C)OC(=O)C3CCCCN3)C)O)OC CC(C=CC=CC=C(C)C(CC(CCC(C)C(=O)C(=O)C(=O)N1CCCCC1C(=O)[O-])O)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC2CCC(C(C2)OC)OP(=O)(C)C)O)C)O)OC TP_Rid_8 0.2 bt0434 2 0.4 CC(C=CC=CC=C(C)C(CC1CCC(C)C(C(=O)C(=O)N2CCCCC2C(=O)[O-])(O)O1)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC3CCC(C(C3)OC)OP(=O)(C)C)O)C)O)OC CC1=CC=CC=CC(C)(CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC2CCC(C(C2)OC)OP(=O)(C)C)OC(=O)C3CCCCN3C(=O)C(=O)C4(C(C)CCC(CC1OC)O4)O)C)O)OC)O TP_Rid_9 0.15 bt0241 1 0.15 CC1CCC2CC(C(=CC=CC=CC(CC(C(=O)C(C(C(=CC(C(=O)CC(OC(=O)C3CCCCN3C(=O)C(=O)C1(O2)O)C(C)CC4CCC(C(C4)OC)OP(=O)(C)C)C)C)O)OC)C)C)C)OC CC1C=CC=CC=C(C)C(CC2CCC(C)(C(C(=O)C(=O)N3CCCCC3C(=O)OC(CC(=O)C(C)C=C(C)C(C(C(=O)C(C)C1)OC)O)C(C)CC4CCC(C(C4)OC)OP(=O)(C)C)(O)O2)O)OC TP_Rid_10 0.15 bt0241 1 0.15 CC1CCC2CC(C(=CC=CC=CC(CC(C(=O)C(C(C(=CC(C(=O)CC(OC(=O)C3CCCCN3C(=O)C(=O)C1(O2)O)C(C)CC4CCC(C(C4)OC)OP(=O)(C)C)C)C)O)OC)C)C)C)OC CC1C=CC=CC=C(C)C(CC2CCC(C)C(C(=O)C(=O)N3CCCCC3C(=O)OC(CC(=O)C(C)C=C(C)C(C(C(=O)C(C)(C1)O)OC)O)C(C)CC4CCC(C(C4)OC)OP(=O)(C)C)(O)O2)OC TP_Rid_11 0.15 bt0241 1 0.15 CC1CCC2CC(C(=CC=CC=CC(CC(C(=O)C(C(C(=CC(C(=O)CC(OC(=O)C3CCCCN3C(=O)C(=O)C1(O2)O)C(C)CC4CCC(C(C4)OC)OP(=O)(C)C)C)C)O)OC)C)C)C)OC CC1C=CC=CC=C(C)C(CC2CCC(C)C(C(=O)C(=O)N3CCCCC3C(=O)OC(CC(=O)C(C)C=C(C)C(C(C(=O)C(C)C1)OC)O)C(C)(CC4CCC(C(C4)OC)OP(=O)(C)C)O)(O)O2)OC TP_Rid_12 0.15 bt0241 1 0.15 CC1CCC2CC(C(=CC=CC=CC(CC(C(=O)C(C(C(=CC(C(=O)CC(OC(=O)C3CCCCN3C(=O)C(=O)C1(O2)O)C(C)CC4CCC(C(C4)OC)OP(=O)(C)C)C)C)O)OC)C)C)C)OC CC1C=CC=CC=C(C)C(CC2CCC(C)C(C(=O)C(=O)N3CCCCC3C(=O)OC(CC(=O)C(C)(C=C(C)C(C(C(=O)C(C)C1)OC)O)O)C(C)CC4CCC(C(C4)OC)OP(=O)(C)C)(O)O2)OC TP_Rid_13 0.15 bt0241 1 0.15 CC1CCC2CC(C(=CC=CC=CC(CC(C(=O)C(C(C(=CC(C(=O)CC(OC(=O)C3CCCCN3C(=O)C(=O)C1(O2)O)C(C)CC4CCC(C(C4)OC)OP(=O)(C)C)C)C)O)OC)C)C)C)OC CC1C=CC=CC=C(C)C(CC2CCC(C)C(C(=O)C(=O)N3CCCCC3C(=O)OC(CC(=O)C(C)C=C(C)C(C(C(=O)C(C)C1)OC)O)C(C)CC4(CCC(C(C4)OC)OP(=O)(C)C)O)(O)O2)OC TP_Rid_14 0.15 bt0241 1 0.15 CC1CCC2CC(C(=CC=CC=CC(CC(C(=O)C(C(C(=CC(C(=O)CC(OC(=O)C3CCCCN3C(=O)C(=O)C1(O2)O)C(C)CC4CCC(C(C4)OC)OP(=O)(C)C)C)C)O)OC)C)C)C)OC CO TP_Rid_15 0.1 bt0023 2 0.2 CC(C=CC=CC=C(C)C(CC1CCC(C)C(C(=O)C(=O)N2CCCCC2C(=O)[O-])(O)O1)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC3CCC(C(C3)OC)OP(=O)(C)C)O)C)O)OC C=O TP_Rid_16 0.1 bt0023 2 0.2 CC(C=CC=CC=C(C)C(CC1CCC(C)C(C(=O)C(=O)N2CCCCC2C(=O)[O-])(O)O1)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC3CCC(C(C3)OC)OP(=O)(C)C)O)C)O)OC CC(C=CC=CC=C(C)C(CC1CCC(C)C(C(=O)C(=O)N2CCCCC2C(=O)[O-])(O)O1)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC3CCC(C(C3)OC)OP(=O)(C)C)O)C)O)O TP_Rid_17 0.1 bt0023 2 0.2 CC(C=CC=CC=C(C)C(CC1CCC(C)C(C(=O)C(=O)N2CCCCC2C(=O)[O-])(O)O1)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC3CCC(C(C3)OC)OP(=O)(C)C)O)C)O)OC CC(C=CC=CC=C(C)C(CC1CCC(C)C(C(=O)C(=O)N2CCCCC2C(=O)[O-])(O)O1)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC3CCC(C(C3)O)OP(=O)(C)C)O)C)O)OC TP_Rid_18 0.1 bt0023 2 0.2 CC(C=CC=CC=C(C)C(CC1CCC(C)C(C(=O)C(=O)N2CCCCC2C(=O)[O-])(O)O1)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC3CCC(C(C3)OC)OP(=O)(C)C)O)C)O)OC CC(C=CC=CC=C(C)C(CC1CCC(C)C(C(=O)C(=O)N2CCCCC2C(=O)[O-])(O)O1)O)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC3CCC(C(C3)OC)OP(=O)(C)C)O)C)O)OC TP_Rid_19 0.1 bt0023 2 0.2 CC(C=CC=CC=C(C)C(CC1CCC(C)C(C(=O)C(=O)N2CCCCC2C(=O)[O-])(O)O1)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC3CCC(C(C3)OC)OP(=O)(C)C)O)C)O)OC CC(C=CC=CC=C(C)C(CC1CCC(C)C(C(=O)C(=O)N2CCCCC2C(=O)[O-])(O)O1)OC)CC(C)C(=O)C(=O)C(C(=CC(C)C(=O)CC(C(C)CC3CCC(C(C3)OC)OP(=O)(C)C)O)C)O TP_Rid_20 0.1 bt0023 2 0.2 CC(C=CC=CC=C(C)C(CC1CCC(C)C(C(=O)C(=O)N2CCCCC2C(=O)[O-])(O)O1)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC3CCC(C(C3)OC)OP(=O)(C)C)O)C)O)OC CC(C=CC=CC=C(C)C(=O)CC1CCC(C)C(C(=O)C(=O)N2CCCCC2C(=O)[O-])(O)O1)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC3CCC(C(C3)OC)OP(=O)(C)C)O)C)O)OC TP_Rid_21 0.1 bt0023 2 0.2 CC(C=CC=CC=C(C)C(CC1CCC(C)C(C(=O)C(=O)N2CCCCC2C(=O)[O-])(O)O1)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC3CCC(C(C3)OC)OP(=O)(C)C)O)C)O)OC CC(C=CC=CC=C(C)C(CC1CCC(C)C(C(=O)C(=O)N2CCCCC2C(=O)[O-])(O)O1)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC3CCC(C(=O)C3)OP(=O)(C)C)O)C)O)OC TP_Rid_22 0.1 bt0023 2 0.2 CC(C=CC=CC=C(C)C(CC1CCC(C)C(C(=O)C(=O)N2CCCCC2C(=O)[O-])(O)O1)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC3CCC(C(C3)OC)OP(=O)(C)C)O)C)O)OC CC(C=CC=CC=C(C)C(CC(=O)CCC(C)C(C(=O)C(=O)[O-])(O)O)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC1CCC(C(C1)OC)OP(=O)(C)C)OC(=O)C2CCCCN2)C)O)OC TP_Rid_23 0.1 bt0023,bt0430 2 0.2 CC(C=CC=CC=C(C)C(CC1CCC(C)C(C(=O)C(=O)[O-])(O)O1)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC2CCC(C(C2)OC)OP(=O)(C)C)OC(=O)C3CCCCN3)C)O)OC,CC1C=CC=CC=C(C)C(CC(=O)CCC(C)C(C(=O)C(=O)N2CCCCC2C(=O)OC(CC(=O)C(C)C=C(C)C(C(C(=O)C(C)C1)OC)O)C(C)CC3CCC(C(C3)OC)OP(=O)(C)C)(O)O)OC CC(C=CC=CC=C(C)C(CC(=O)CCC(C)C(C(=O)C(=O)N1CCCCC1C(=O)[O-])(O)O)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC2CCC(C(C2)OC)OP(=O)(C)C)O)C)O)OC TP_Rid_24 0.1 bt0023,bt0024 2 0.2 CC(C=CC=CC=C(C)C(CC1CCC(C)C(C(=O)C(=O)N2CCCCC2C(=O)[O-])(O)O1)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC3CCC(C(C3)OC)OP(=O)(C)C)O)C)O)OC,CC1C=CC=CC=C(C)C(CC(=O)CCC(C)C(C(=O)C(=O)N2CCCCC2C(=O)OC(CC(=O)C(C)C=C(C)C(C(C(=O)C(C)C1)OC)O)C(C)CC3CCC(C(C3)OC)OP(=O)(C)C)(O)O)OC CC(C=CC=CC=C(C)C(CC(CCC(C)C(=O)C(=O)C(=O)[O-])O)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC1CCC(C(C1)OC)OP(=O)(C)C)O)C)O)OC TP_Rid_25 0.1 bt0434,bt0024,bt0430 3 0.4 CC(C=CC=CC=C(C)C(CC1CCC(C)C(C(=O)C(=O)[O-])(O)O1)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC2CCC(C(C2)OC)OP(=O)(C)C)O)C)O)OC,CC(C=CC=CC=C(C)C(CC(CCC(C)C(=O)C(=O)C(=O)[O-])O)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC1CCC(C(C1)OC)OP(=O)(C)C)OC(=O)C2CCCCN2)C)O)OC,CC(C=CC=CC=C(C)C(CC(CCC(C)C(=O)C(=O)C(=O)N1CCCCC1C(=O)[O-])O)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC2CCC(C(C2)OC)OP(=O)(C)C)O)C)O)OC CC(C=CC=CC=C(C)C(CC(CCC(C)C(=O)C=O)O)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC1CCC(C(C1)OC)OP(=O)(C)C)OC(=O)C2CCCCN2)C)O)OC TP_Rid_26 0.08000000000000002 bt0051 3 0.4 CC(C=CC=CC=C(C)C(CC(CCC(C)C(=O)C(=O)C(=O)[O-])O)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC1CCC(C(C1)OC)OP(=O)(C)C)OC(=O)C2CCCCN2)C)O)OC CC(C=CC=CC=C(C)C(CC1CCC(C)C(C(=O)C(=O)[O-])(O)O1)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC2(CCC(C(C2)OC)OP(=O)(C)C)O)OC(=O)C3CCCCN3)C)O)OC TP_Rid_27 0.075 bt0241,bt0430 2 0.15 CC(C=CC=CC=C(C)C(CC1CCC(C)C(C(=O)C(=O)[O-])(O)O1)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC2CCC(C(C2)OC)OP(=O)(C)C)OC(=O)C3CCCCN3)C)O)OC,CC1C=CC=CC=C(C)C(CC2CCC(C)C(C(=O)C(=O)N3CCCCC3C(=O)OC(CC(=O)C(C)C=C(C)C(C(C(=O)C(C)C1)OC)O)C(C)CC4(CCC(C(C4)OC)OP(=O)(C)C)O)(O)O2)OC CC(=CC=CC=CC(C)(CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC1CCC(C(C1)OC)OP(=O)(C)C)OC(=O)C2CCCCN2)C)O)OC)O)C(CC3CCC(C)C(C(=O)C(=O)[O-])(O)O3)OC TP_Rid_28 0.075 bt0241,bt0430 2 0.15 CC(C=CC=CC=C(C)C(CC1CCC(C)C(C(=O)C(=O)[O-])(O)O1)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC2CCC(C(C2)OC)OP(=O)(C)C)OC(=O)C3CCCCN3)C)O)OC,CC1=CC=CC=CC(C)(CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC2CCC(C(C2)OC)OP(=O)(C)C)OC(=O)C3CCCCN3C(=O)C(=O)C4(C(C)CCC(CC1OC)O4)O)C)O)OC)O CC(C=CC=CC=C(C)C(CC1CCC(C)C(C(=O)C(=O)[O-])(O)O1)OC)CC(C)C(=O)C(C(C(=CC(C)(C(=O)CC(C(C)CC2CCC(C(C2)OC)OP(=O)(C)C)OC(=O)C3CCCCN3)O)C)O)OC TP_Rid_29 0.075 bt0241,bt0430 2 0.15 CC(C=CC=CC=C(C)C(CC1CCC(C)C(C(=O)C(=O)[O-])(O)O1)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC2CCC(C(C2)OC)OP(=O)(C)C)OC(=O)C3CCCCN3)C)O)OC,CC1C=CC=CC=C(C)C(CC2CCC(C)C(C(=O)C(=O)N3CCCCC3C(=O)OC(CC(=O)C(C)(C=C(C)C(C(C(=O)C(C)C1)OC)O)O)C(C)CC4CCC(C(C4)OC)OP(=O)(C)C)(O)O2)OC CC(C=CC=CC=C(C)C(CC1CCC(C)C(C(=O)C(=O)[O-])(O)O1)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)(CC2CCC(C(C2)OC)OP(=O)(C)C)O)OC(=O)C3CCCCN3)C)O)OC TP_Rid_30 0.075 bt0241,bt0430 2 0.15 CC(C=CC=CC=C(C)C(CC1CCC(C)C(C(=O)C(=O)[O-])(O)O1)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC2CCC(C(C2)OC)OP(=O)(C)C)OC(=O)C3CCCCN3)C)O)OC,CC1C=CC=CC=C(C)C(CC2CCC(C)C(C(=O)C(=O)N3CCCCC3C(=O)OC(CC(=O)C(C)C=C(C)C(C(C(=O)C(C)C1)OC)O)C(C)(CC4CCC(C(C4)OC)OP(=O)(C)C)O)(O)O2)OC CC(C=CC=CC=C(C)C(CC1CCC(C)C(C(=O)C(=O)[O-])(O)O1)OC)CC(C)(C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC2CCC(C(C2)OC)OP(=O)(C)C)OC(=O)C3CCCCN3)C)O)OC)O TP_Rid_31 0.075 bt0241,bt0430 2 0.15 CC(C=CC=CC=C(C)C(CC1CCC(C)C(C(=O)C(=O)[O-])(O)O1)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC2CCC(C(C2)OC)OP(=O)(C)C)OC(=O)C3CCCCN3)C)O)OC,CC1C=CC=CC=C(C)C(CC2CCC(C)C(C(=O)C(=O)N3CCCCC3C(=O)OC(CC(=O)C(C)C=C(C)C(C(C(=O)C(C)(C1)O)OC)O)C(C)CC4CCC(C(C4)OC)OP(=O)(C)C)(O)O2)OC CC(C=CC=CC=C(C)C(CC1CCC(C)(C(C(=O)C(=O)[O-])(O)O1)O)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC2CCC(C(C2)OC)OP(=O)(C)C)OC(=O)C3CCCCN3)C)O)OC TP_Rid_32 0.075 bt0241,bt0430 2 0.15 CC(C=CC=CC=C(C)C(CC1CCC(C)C(C(=O)C(=O)[O-])(O)O1)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC2CCC(C(C2)OC)OP(=O)(C)C)OC(=O)C3CCCCN3)C)O)OC,CC1C=CC=CC=C(C)C(CC2CCC(C)(C(C(=O)C(=O)N3CCCCC3C(=O)OC(CC(=O)C(C)C=C(C)C(C(C(=O)C(C)C1)OC)O)C(C)CC4CCC(C(C4)OC)OP(=O)(C)C)(O)O2)O)OC CC(=CC=CC=CC(C)(CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC1CCC(C(C1)OC)OP(=O)(C)C)O)C)O)OC)O)C(CC2CCC(C)C(C(=O)C(=O)N3CCCCC3C(=O)[O-])(O)O2)OC TP_Rid_33 0.075 bt0024 2 0.5 CC1=CC=CC=CC(C)(CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC2CCC(C(C2)OC)OP(=O)(C)C)OC(=O)C3CCCCN3C(=O)C(=O)C4(C(C)CCC(CC1OC)O4)O)C)O)OC)O CC(C=CC=CC=C(C)C(CC1CCC(C)(C(C(=O)C(=O)N2CCCCC2C(=O)[O-])(O)O1)O)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC3CCC(C(C3)OC)OP(=O)(C)C)O)C)O)OC TP_Rid_34 0.075 bt0024 2 0.5 CC1C=CC=CC=C(C)C(CC2CCC(C)(C(C(=O)C(=O)N3CCCCC3C(=O)OC(CC(=O)C(C)C=C(C)C(C(C(=O)C(C)C1)OC)O)C(C)CC4CCC(C(C4)OC)OP(=O)(C)C)(O)O2)O)OC CC(C=CC=CC=C(C)C(CC1CCC(C)C(C(=O)C(=O)N2CCCCC2C(=O)[O-])(O)O1)OC)CC(C)(C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC3CCC(C(C3)OC)OP(=O)(C)C)O)C)O)OC)O TP_Rid_35 0.075 bt0024 2 0.5 CC1C=CC=CC=C(C)C(CC2CCC(C)C(C(=O)C(=O)N3CCCCC3C(=O)OC(CC(=O)C(C)C=C(C)C(C(C(=O)C(C)(C1)O)OC)O)C(C)CC4CCC(C(C4)OC)OP(=O)(C)C)(O)O2)OC CC(C=CC=CC=C(C)C(CC1CCC(C)C(C(=O)C(=O)N2CCCCC2C(=O)[O-])(O)O1)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)(CC3CCC(C(C3)OC)OP(=O)(C)C)O)O)C)O)OC TP_Rid_36 0.075 bt0024 2 0.5 CC1C=CC=CC=C(C)C(CC2CCC(C)C(C(=O)C(=O)N3CCCCC3C(=O)OC(CC(=O)C(C)C=C(C)C(C(C(=O)C(C)C1)OC)O)C(C)(CC4CCC(C(C4)OC)OP(=O)(C)C)O)(O)O2)OC CC(C=CC=CC=C(C)C(CC1CCC(C)C(C(=O)C(=O)N2CCCCC2C(=O)[O-])(O)O1)OC)CC(C)C(=O)C(C(C(=CC(C)(C(=O)CC(C(C)CC3CCC(C(C3)OC)OP(=O)(C)C)O)O)C)O)OC TP_Rid_37 0.075 bt0024 2 0.5 CC1C=CC=CC=C(C)C(CC2CCC(C)C(C(=O)C(=O)N3CCCCC3C(=O)OC(CC(=O)C(C)(C=C(C)C(C(C(=O)C(C)C1)OC)O)O)C(C)CC4CCC(C(C4)OC)OP(=O)(C)C)(O)O2)OC CC(C=CC=CC=C(C)C(CC1CCC(C)C(C(=O)C(=O)N2CCCCC2C(=O)[O-])(O)O1)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC3(CCC(C(C3)OC)OP(=O)(C)C)O)O)C)O)OC TP_Rid_38 0.075 bt0024 2 0.5 CC1C=CC=CC=C(C)C(CC2CCC(C)C(C(=O)C(=O)N3CCCCC3C(=O)OC(CC(=O)C(C)C=C(C)C(C(C(=O)C(C)C1)OC)O)C(C)CC4(CCC(C(C4)OC)OP(=O)(C)C)O)(O)O2)OC C(CCN)CC(=O)C(=O)[O-] TP_Rid_39 0.075 bt0063 3 0.3 C1CCNC(C1)C(=O)[O-] C(CC=O)CC(C(=O)[O-])N TP_Rid_40 0.075 bt0063 3 0.3 C1CCNC(C1)C(=O)[O-] N TP_Rid_41 0.06 bt0063 4 0.8 C(CCN)CC(=O)C(=O)[O-] C(CC=O)CC(=O)C(=O)[O-] TP_Rid_42 0.06 bt0063 4 0.8 C(CCN)CC(=O)C(=O)[O-] CC(C=CC=CC=C(C)C(CC1CCC(C)C(C(=O)C(=O)[O-])(O)O1)OC)CC(C)C(=O)C(C(C(C)C(C(C)C(=O)CC(C(C)CC2CCC(C(C2)OC)OP(=O)(C)C)OC(=O)C3CCCCN3)O)O)OC TP_Rid_43 0.05 bt0021 2 0.1 CC(C=CC=CC=C(C)C(CC1CCC(C)C(C(=O)C(=O)[O-])(O)O1)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC2CCC(C(C2)OC)OP(=O)(C)C)OC(=O)C3CCCCN3)C)O)OC CC(C=CC=CC=C(C)C(CC1CCC(C)C(C(=O)C(=O)[O-])(O)O1)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC2CCC(C(C2)O)OP(=O)(C)C)O)C)O)OC TP_Rid_44 0.05 bt0023,bt0430 3 0.2 CC(C=CC=CC=C(C)C(CC1CCC(C)C(C(=O)C(=O)[O-])(O)O1)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC2CCC(C(C2)OC)OP(=O)(C)C)O)C)O)OC,CC(C=CC=CC=C(C)C(CC1CCC(C)C(C(=O)C(=O)N2CCCCC2C(=O)[O-])(O)O1)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC3CCC(C(C3)O)OP(=O)(C)C)O)C)O)OC CC(C=CC=CC=C(C)C(CC1CCC(C)C(C(=O)C(=O)[O-])(O)O1)O)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC2CCC(C(C2)OC)OP(=O)(C)C)O)C)O)OC TP_Rid_45 0.05 bt0023,bt0430 3 0.2 CC(C=CC=CC=C(C)C(CC1CCC(C)C(C(=O)C(=O)[O-])(O)O1)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC2CCC(C(C2)OC)OP(=O)(C)C)O)C)O)OC,CC(C=CC=CC=C(C)C(CC1CCC(C)C(C(=O)C(=O)N2CCCCC2C(=O)[O-])(O)O1)O)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC3CCC(C(C3)OC)OP(=O)(C)C)O)C)O)OC CC(C=CC=CC=C(C)C(CC1CCC(C)C(C(=O)C(=O)[O-])(O)O1)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC2CCC(C(C2)OC)OP(=O)(C)C)O)C)O)O TP_Rid_46 0.05 bt0023,bt0430 3 0.2 CC(C=CC=CC=C(C)C(CC1CCC(C)C(C(=O)C(=O)[O-])(O)O1)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC2CCC(C(C2)OC)OP(=O)(C)C)O)C)O)OC,CC(C=CC=CC=C(C)C(CC1CCC(C)C(C(=O)C(=O)N2CCCCC2C(=O)[O-])(O)O1)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC3CCC(C(C3)OC)OP(=O)(C)C)O)C)O)O CC(C=CC=CC=C(C)C(CC1CCC(C)C(C(=O)C(=O)[O-])(O)O1)OC)CC(C)C(=O)C(=O)C(C(=CC(C)C(=O)CC(C(C)CC2CCC(C(C2)OC)OP(=O)(C)C)O)C)O TP_Rid_47 0.05 bt0023,bt0430 3 0.2 CC(C=CC=CC=C(C)C(CC1CCC(C)C(C(=O)C(=O)[O-])(O)O1)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC2CCC(C(C2)OC)OP(=O)(C)C)O)C)O)OC,CC(C=CC=CC=C(C)C(CC1CCC(C)C(C(=O)C(=O)N2CCCCC2C(=O)[O-])(O)O1)OC)CC(C)C(=O)C(=O)C(C(=CC(C)C(=O)CC(C(C)CC3CCC(C(C3)OC)OP(=O)(C)C)O)C)O CC(C=CC=CC=C(C)C(CC1CCC(C)C(C(=O)C(=O)[O-])(O)O1)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC2CCC(C(=O)C2)OP(=O)(C)C)O)C)O)OC TP_Rid_48 0.05 bt0023,bt0430 3 0.2 CC(C=CC=CC=C(C)C(CC1CCC(C)C(C(=O)C(=O)[O-])(O)O1)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC2CCC(C(C2)OC)OP(=O)(C)C)O)C)O)OC,CC(C=CC=CC=C(C)C(CC1CCC(C)C(C(=O)C(=O)N2CCCCC2C(=O)[O-])(O)O1)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC3CCC(C(=O)C3)OP(=O)(C)C)O)C)O)OC CC(C=CC=CC=C(C)C(=O)CC1CCC(C)C(C(=O)C(=O)[O-])(O)O1)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC2CCC(C(C2)OC)OP(=O)(C)C)O)C)O)OC TP_Rid_49 0.05 bt0023,bt0430 3 0.2 CC(C=CC=CC=C(C)C(CC1CCC(C)C(C(=O)C(=O)[O-])(O)O1)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC2CCC(C(C2)OC)OP(=O)(C)C)O)C)O)OC,CC(C=CC=CC=C(C)C(=O)CC1CCC(C)C(C(=O)C(=O)N2CCCCC2C(=O)[O-])(O)O1)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC3CCC(C(C3)OC)OP(=O)(C)C)O)C)O)OC CC(C=CC=CC=C(C)C(CC(=O)CCC(C)C(C(=O)C(=O)[O-])(O)O)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC1CCC(C(C1)OC)OP(=O)(C)C)O)C)O)OC TP_Rid_50 0.05 bt0023,bt0430 3 0.2 CC(C=CC=CC=C(C)C(CC1CCC(C)C(C(=O)C(=O)[O-])(O)O1)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC2CCC(C(C2)OC)OP(=O)(C)C)O)C)O)OC,CC(C=CC=CC=C(C)C(CC(=O)CCC(C)C(C(=O)C(=O)N1CCCCC1C(=O)[O-])(O)O)OC)CC(C)C(=O)C(C(C(=CC(C)C(=O)CC(C(C)CC2CCC(C(C2)OC)OP(=O)(C)C)O)C)O)OC /// Pathway name: Riv, Pathway id: https://envipath.org/package/da267d94-4545-4e2a-85ed-7ff03fa93655/pathway/141c1b97-9b3b-4f9b-9b83-72f729cc5963 SMILES name combined_probability rules generation probability parent CCN(C)C(=O)OC1=CC=CC(=C1)C(C)N(C)C Riv 1 0 1 CCNC TP_Riv_1 0.9 bt0389 1 0.9 CCN(C)C(=O)OC1=CC=CC(=C1)C(C)N(C)C CC(C1=CC=CC(=C1)O)N(C)C TP_Riv_2 0.9 bt0389 1 0.9 CCN(C)C(=O)OC1=CC=CC(=C1)C(C)N(C)C CN TP_Riv_3 0.63 bt0063 2 0.7 CCNC C=O TP_Riv_4 0.63 bt0063 2 0.7 CCNC CCN TP_Riv_5 0.63 bt0063 2 0.7 CCNC CC=O TP_Riv_6 0.63 bt0063 2 0.7 CCNC N TP_Riv_7 0.504 bt0063 3 0.8 CN CNC TP_Riv_8 0.45 bt0063 2 0.5 CC(C1=CC=CC(=C1)O)N(C)C CC(=O)C1=CC=CC(=C1)O TP_Riv_9 0.45 bt0063 2 0.5 CC(C1=CC=CC(=C1)O)N(C)C CC(C1=CC=CC(=C1)O)NC TP_Riv_10 0.45 bt0063 2 0.5 CC(C1=CC=CC(=C1)O)N(C)C CC(=O)[O-] TP_Riv_11 0.315 bt0003 3 0.5 CC=O CC(C1=CC=CC(=C1)O)N TP_Riv_12 0.27 bt0063 3 0.6 CC(C1=CC=CC(=C1)O)NC CC(C1=CC=CC(=C1O)O)N(C)C TP_Riv_13 0.18000000000000002 bt0014 2 0.2 CC(C1=CC=CC(=C1)O)N(C)C CC(C1=CC=C(C(=C1)O)O)N(C)C TP_Riv_14 0.18000000000000002 bt0014 2 0.2 CC(C1=CC=CC(=C1)O)N(C)C CC(C1=CC(=CC=C1O)O)N(C)C TP_Riv_15 0.09000000000000001 bt0064 2 0.1 CC(C1=CC=CC(=C1)O)N(C)C CC(C1=CC=CC(=C1O)O)NC TP_Riv_16 0.09000000000000001 bt0014 3 0.2 CC(C1=CC=CC(=C1)O)NC CC(C1=CC=C(C(=C1)O)O)NC TP_Riv_17 0.09000000000000001 bt0014 3 0.2 CC(C1=CC=CC(=C1)O)NC CC(=O)C1=CC=CC(=C1O)O TP_Riv_18 0.07200000000000001 bt0063 3 0.4 CC(C1=CC=CC(=C1O)O)N(C)C CC(=O)C1=CC=C(C(=C1)O)O TP_Riv_19 0.07200000000000001 bt0063 3 0.4 CC(C1=CC=C(C(=C1)O)O)N(C)C CC(C1=CC=CC(=C1O)O)N TP_Riv_20 0.054000000000000006 bt0014 4 0.2 CC(C1=CC=CC(=C1)O)N CC(C1=CC=C(C(=C1)O)O)N TP_Riv_21 0.054000000000000006 bt0014 4 0.2 CC(C1=CC=CC(=C1)O)N CC(=O)C1=CC(=CC=C1O)O TP_Riv_22 0.045000000000000005 bt0064,bt0063 3 0.1 CC(=O)C1=CC=CC(=C1)O,CC(C1=CC(=CC=C1O)O)N(C)C CC(C1=CC(=CC=C1O)O)NC TP_Riv_23 0.045000000000000005 bt0064,bt0063 3 0.1 CC(C1=CC=CC(=C1)O)NC,CC(C1=CC(=CC=C1O)O)N(C)C CC(=O)/C(=C/C(=O)[O-])/C=C\C(=O)[O-] TP_Riv_24 0.0432 bt0254 4 0.6 CC(=O)C1=CC=C(C(=C1)O)O CC(C1=CC(=CC=C1O)O)N TP_Riv_25 0.027000000000000003 bt0064,bt0063 4 0.1 CC(C1=CC=CC(=C1)O)N,CC(C1=CC(=CC=C1O)O)NC C1=CC(=CC(=C1)C(=O)CC(=O)[O-])O TP_Riv_26 0.022500000000000003 bt0202 3 0.05 CC(=O)C1=CC=CC(=C1)O CC(C1=CC(=CC(=C1O)O)O)N(C)C TP_Riv_27 0.009000000000000001 bt0014 3 0.1 CC(C1=CC(=CC=C1O)O)N(C)C CC(C1=C(C(=CC=C1O)O)O)N(C)C TP_Riv_28 0.009000000000000001 bt0014 3 0.1 CC(C1=CC(=CC=C1O)O)N(C)C CC(C1=C(C=C(C(=C1)O)O)O)N(C)C TP_Riv_29 0.009000000000000001 bt0014 3 0.1 CC(C1=CC(=CC=C1O)O)N(C)C C1=CC(=CC(=C1)C(=O)[O-])O TP_Riv_30 0.007875 bt0337 4 0.35 C1=CC(=CC(=C1)C(=O)CC(=O)[O-])O CC(C1=C(C(=CC=C1O)O)O)NC TP_Riv_31 0.0045000000000000005 bt0014 4 0.1 CC(C1=CC(=CC=C1O)O)NC CC(C1=CC(=CC(=C1O)O)O)NC TP_Riv_32 0.0045000000000000005 bt0014 4 0.1 CC(C1=CC(=CC=C1O)O)NC CC(C1=C(C=C(C(=C1)O)O)O)NC TP_Riv_33 0.0045000000000000005 bt0014 4 0.1 CC(C1=CC(=CC=C1O)O)NC C1=C(C=C(C(=C1)O)C(=O)CC(=O)[O-])O TP_Riv_34 0.0045000000000000005 bt0064 4 0.05 C1=CC(=CC(=C1)C(=O)CC(=O)[O-])O C1=C(C=C(C(=C1)O)C(=O)[O-])O TP_Riv_35 0.0039375 bt0064 5 0.5 C1=CC(=CC(=C1)C(=O)[O-])O C1=CC(=C(C(=C1)C(=O)CC(=O)[O-])O)O TP_Riv_36 0.0036000000000000008 bt0202 4 0.05 CC(=O)C1=CC=CC(=C1O)O C1=C(C=C(C(=C1)O)O)C(=O)CC(=O)[O-] TP_Riv_37 0.0036000000000000008 bt0202 4 0.05 CC(=O)C1=CC=C(C(=C1)O)O C1=C(C=C(C(=C1)O)O)C(=O)[O-] TP_Riv_38 0.00315 bt0014 5 0.4 C1=CC(=CC(=C1)C(=O)[O-])O C1=CC(=C(C(=C1)C(=O)[O-])O)O TP_Riv_39 0.00315 bt0014 5 0.4 C1=CC(=CC(=C1)C(=O)[O-])O CC(C1=C(C(=CC=C1O)O)O)N TP_Riv_40 0.0027000000000000006 bt0014 5 0.1 CC(C1=CC(=CC=C1O)O)N CC(C1=CC(=CC(=C1O)O)O)N TP_Riv_41 0.0027000000000000006 bt0014 5 0.1 CC(C1=CC(=CC=C1O)O)N CC(C1=C(C=C(C(=C1)O)O)O)N TP_Riv_42 0.0027000000000000006 bt0014 5 0.1 CC(C1=CC(=CC=C1O)O)N C(=C/C(=O)[O-])/C(=C\C(=O)[O-])/C(=O)[O-] TP_Riv_43 0.002205 bt0254 6 0.7 C1=C(C=C(C(=C1)O)O)C(=O)[O-] C1=CC(=C(C=C1)O)O TP_Riv_44 0.00189 bt0051 6 0.6 C1=C(C=C(C(=C1)O)O)C(=O)[O-] CC(=O)C1=CC(=CC(=C1O)O)O TP_Riv_45 0.0018000000000000004 bt0063 4 0.2 CC(C1=CC(=CC(=C1O)O)O)N(C)C CC(=O)C1=C(C(=CC=C1O)O)O TP_Riv_46 0.0018000000000000004 bt0063 4 0.2 CC(C1=C(C(=CC=C1O)O)O)N(C)C CC(=O)C1=C(C=C(C(=C1)O)O)O TP_Riv_47 0.0018000000000000004 bt0063 4 0.2 CC(C1=C(C=C(C(=C1)O)O)O)N(C)C C1=C(C=C(C(=C1)O)O)O TP_Riv_48 0.001575 bt0060 6 0.4 C1=C(C=C(C(=C1)O)C(=O)[O-])O C(=C/C(=O)[O-])/C(=C\C(=O)[O-])/C(=O)CC(=O)[O-] TP_Riv_49 0.0014400000000000003 bt0254 5 0.4 C1=C(C=C(C(=C1)O)O)C(=O)CC(=O)[O-] C(=C/C(=O)[O-])/C=C\C(=O)[O-] TP_Riv_50 0.001323 bt0254 7 0.7 C1=CC(=C(C=C1)O)O /// Pathway name: Ros, Pathway id: https://envipath.org/package/da267d94-4545-4e2a-85ed-7ff03fa93655/pathway/bd6cf867-5a40-4461-acff-287bb06557e2 SMILES name combined_probability rules generation probability parent CC(C)C1=NC(=NC(=C1C=CC(CC(CC(=O)O)O)O)C2=CC=C(C=C2)F)N(C)S(=O)(=O)C Ros 1 0 1 CC(C)C1=C(C=CC(=O)CC(CC(=O)O)O)C(=NC(=N1)N(C)S(=O)(=O)C)C2=CC=C(C=C2)F TP_Ros_1 0.5 bt0002 1 0.5 CC(C)C1=NC(=NC(=C1C=CC(CC(CC(=O)O)O)O)C2=CC=C(C=C2)F)N(C)S(=O)(=O)C CC(C)C1=C(C=CC(CC(=O)CC(=O)O)O)C(=NC(=N1)N(C)S(=O)(=O)C)C2=CC=C(C=C2)F TP_Ros_2 0.5 bt0002 1 0.5 CC(C)C1=NC(=NC(=C1C=CC(CC(CC(=O)O)O)O)C2=CC=C(C=C2)F)N(C)S(=O)(=O)C CS(=O)(=O)[O-] TP_Ros_3 0.25 bt0144 1 0.25 CC(C)C1=NC(=NC(=C1C=CC(CC(CC(=O)O)O)O)C2=CC=C(C=C2)F)N(C)S(=O)(=O)C CC(C)C1=C(C=CC(CC(CC(=O)O)O)O)C(=NC(=N1)NC)C2=CC=C(C=C2)F TP_Ros_4 0.25 bt0144 1 0.25 CC(C)C1=NC(=NC(=C1C=CC(CC(CC(=O)O)O)O)C2=CC=C(C=C2)F)N(C)S(=O)(=O)C CC(C)C1=C(C=CC(=O)CC(=O)CC(=O)O)C(=NC(=N1)N(C)S(=O)(=O)C)C2=CC=C(C=C2)F TP_Ros_5 0.25 bt0002 2 0.4 CC(C)C1=C(C=CC(CC(=O)CC(=O)O)O)C(=NC(=N1)N(C)S(=O)(=O)C)C2=CC=C(C=C2)F CC(=O)CC(=O)O TP_Ros_6 0.2 bt0373 3 0.8 CC(C)C1=C(C=CC(=O)CC(=O)CC(=O)O)C(=NC(=N1)N(C)S(=O)(=O)C)C2=CC=C(C=C2)F C(C(=O)O)C(=O)[O-] TP_Ros_7 0.2 bt0373 3 0.8 CC(C)C1=C(C=CC(=O)CC(=O)CC(=O)O)C(=NC(=N1)N(C)S(=O)(=O)C)C2=CC=C(C=C2)F CC(C)C1=C(C=CC(=O)C)C(=NC(=N1)N(C)S(=O)(=O)C)C2=CC=C(C=C2)F TP_Ros_8 0.2 bt0373 3 0.8 CC(C)C1=C(C=CC(=O)CC(=O)CC(=O)O)C(=NC(=N1)N(C)S(=O)(=O)C)C2=CC=C(C=C2)F CC(C)C1=C(C=CC(=O)[O-])C(=NC(=N1)N(C)S(=O)(=O)C)C2=CC=C(C=C2)F TP_Ros_9 0.2 bt0373 3 0.8 CC(C)C1=C(C=CC(=O)CC(=O)CC(=O)O)C(=NC(=N1)N(C)S(=O)(=O)C)C2=CC=C(C=C2)F C=O TP_Ros_10 0.125 bt0286 2 0.5 CS(=O)(=O)[O-] OS(=O)[O-] TP_Ros_11 0.125 bt0286 2 0.5 CS(=O)(=O)[O-] CC(C)C1=C(C=CC(=O)CC(CC(=O)O)O)C(=NC(=N1)NC)C2=CC=C(C=C2)F TP_Ros_12 0.125 bt0144,bt0002 2 0.25 CC(C)C1=C(C=CC(=O)CC(CC(=O)O)O)C(=NC(=N1)N(C)S(=O)(=O)C)C2=CC=C(C=C2)F,CC(C)C1=C(C=CC(CC(CC(=O)O)O)O)C(=NC(=N1)NC)C2=CC=C(C=C2)F CC(C)C1=C(C=CC(CC(=O)CC(=O)O)O)C(=NC(=N1)NC)C2=CC=C(C=C2)F TP_Ros_13 0.125 bt0144,bt0002 2 0.25 CC(C)C1=C(C=CC(CC(=O)CC(=O)O)O)C(=NC(=N1)N(C)S(=O)(=O)C)C2=CC=C(C=C2)F,CC(C)C1=C(C=CC(CC(CC(=O)O)O)O)C(=NC(=N1)NC)C2=CC=C(C=C2)F CC(C)C1=C(C=CC(=O)C)C(=NC(=N1)NC)C2=CC=C(C=C2)F TP_Ros_14 0.11000000000000001 bt0144 4 0.55 CC(C)C1=C(C=CC(=O)C)C(=NC(=N1)N(C)S(=O)(=O)C)C2=CC=C(C=C2)F CC(C)C1=C(C=CC(=O)[O-])C(=NC(=N1)NC)C2=CC=C(C=C2)F TP_Ros_15 0.11000000000000001 bt0144 4 0.55 CC(C)C1=C(C=CC(=O)[O-])C(=NC(=N1)N(C)S(=O)(=O)C)C2=CC=C(C=C2)F CC(C)C1=C(C=CC(=O)CC(=O)CC(=O)O)C(=NC(=N1)NC)C2=CC=C(C=C2)F TP_Ros_16 0.0625 bt0144,bt0002 3 0.25 CC(C)C1=C(C=CC(=O)CC(=O)CC(=O)O)C(=NC(=N1)N(C)S(=O)(=O)C)C2=CC=C(C=C2)F,CC(C)C1=C(C=CC(CC(=O)CC(=O)O)O)C(=NC(=N1)NC)C2=CC=C(C=C2)F CC(C)C1=C(C(CC(=O)C)O)C(=NC(=N1)NC)C2=CC=C(C=C2)F TP_Ros_17 0.04400000000000001 bt0021 5 0.4 CC(C)C1=C(C=CC(=O)C)C(=NC(=N1)NC)C2=CC=C(C=C2)F CC(C)C1=C(C(=O)CC(=O)C)C(=NC(=N1)NC)C2=CC=C(C=C2)F TP_Ros_18 0.026400000000000007 bt0002 6 0.6 CC(C)C1=C(C(CC(=O)C)O)C(=NC(=N1)NC)C2=CC=C(C=C2)F CC(=O)C TP_Ros_19 0.026400000000000007 bt0373 7 1.0 CC(C)C1=C(C(=O)CC(=O)C)C(=NC(=N1)NC)C2=CC=C(C=C2)F CC(C)C1=C(C(=NC(=N1)NC)C2=CC=C(C=C2)F)C(=O)[O-] TP_Ros_20 0.026400000000000007 bt0373 7 1.0 CC(C)C1=C(C(=O)CC(=O)C)C(=NC(=N1)NC)C2=CC=C(C=C2)F CC(C)C1=C(C=CC(CC(=O)CC(=O)O)O)C(=NC(=N1)N)C2=CC=C(C=C2)F TP_Ros_21 0.0125 bt0063 3 0.1 CC(C)C1=C(C=CC(CC(=O)CC(=O)O)O)C(=NC(=N1)NC)C2=CC=C(C=C2)F CC(C)C1=C(C(CC(=O)CC(CC(=O)O)O)O)C(=NC(=N1)NC)C2=CC=C(C=C2)F TP_Ros_22 0.0125 bt0021 3 0.1 CC(C)C1=C(C=CC(=O)CC(CC(=O)O)O)C(=NC(=N1)NC)C2=CC=C(C=C2)F CC(C)C1=C(C=CC(=O)C)C(=NC(=N1)N)C2=CC=C(C=C2)F TP_Ros_23 0.011000000000000003 bt0063 5 0.1 CC(C)C1=C(C=CC(=O)C)C(=NC(=N1)NC)C2=CC=C(C=C2)F CC(C)C1=C(C=CC(=O)[O-])C(=NC(=N1)N)C2=CC=C(C=C2)F TP_Ros_24 0.011000000000000003 bt0063 5 0.1 CC(C)C1=C(C=CC(=O)[O-])C(=NC(=N1)NC)C2=CC=C(C=C2)F CC(C)C1=C(C(CC(=O)[O-])O)C(=NC(=N1)NC)C2=CC=C(C=C2)F TP_Ros_25 0.011000000000000003 bt0021 5 0.1 CC(C)C1=C(C=CC(=O)[O-])C(=NC(=N1)NC)C2=CC=C(C=C2)F CC(C)C1=C(C(CC(=O)CC(=O)CC(=O)O)O)C(=NC(=N1)NC)C2=CC=C(C=C2)F TP_Ros_26 0.0075 bt0002 4 0.1 CC(C)C1=C(C(CC(=O)CC(CC(=O)O)O)O)C(=NC(=N1)NC)C2=CC=C(C=C2)F CC(C)C1=C(C(=O)CC(=O)CC(CC(=O)O)O)C(=NC(=N1)NC)C2=CC=C(C=C2)F TP_Ros_27 0.0075 bt0002 4 0.6 CC(C)C1=C(C(CC(=O)CC(CC(=O)O)O)O)C(=NC(=N1)NC)C2=CC=C(C=C2)F CC(=O)CC(CC(=O)O)O TP_Ros_28 0.0075 bt0373 5 1.0 CC(C)C1=C(C(=O)CC(=O)CC(CC(=O)O)O)C(=NC(=N1)NC)C2=CC=C(C=C2)F CC(C)C1=C(C=CC(=O)CC(=O)CC(=O)O)C(=NC(=N1)N)C2=CC=C(C=C2)F TP_Ros_29 0.00625 bt0063,bt0002 4 0.1 CC(C)C1=C(C=CC(=O)CC(=O)CC(=O)O)C(=NC(=N1)NC)C2=CC=C(C=C2)F,CC(C)C1=C(C=CC(CC(=O)CC(=O)O)O)C(=NC(=N1)N)C2=CC=C(C=C2)F CC(C)C1=C(C(CC(=O)C)O)C(=NC(=N1)N)C2=CC=C(C=C2)F TP_Ros_30 0.004400000000000001 bt0063,bt0021 6 0.1 CC(C)C1=C(C(CC(=O)C)O)C(=NC(=N1)NC)C2=CC=C(C=C2)F,CC(C)C1=C(C=CC(=O)C)C(=NC(=N1)N)C2=CC=C(C=C2)F CC(C)C1=C(C(=O)CC(=O)[O-])C(=NC(=N1)NC)C2=CC=C(C=C2)F TP_Ros_31 0.003300000000000001 bt0002 6 0.3 CC(C)C1=C(C(CC(=O)[O-])O)C(=NC(=N1)NC)C2=CC=C(C=C2)F CC(C)C1=C(C(=O)CC(=O)CC(=O)CC(=O)O)C(=NC(=N1)NC)C2=CC=C(C=C2)F TP_Ros_32 0.003 bt0002,bt0002 5 0.4 CC(C)C1=C(C(CC(=O)CC(=O)CC(=O)O)O)C(=NC(=N1)NC)C2=CC=C(C=C2)F,CC(C)C1=C(C(=O)CC(=O)CC(CC(=O)O)O)C(=NC(=N1)NC)C2=CC=C(C=C2)F CC(=O)CC(=O)CC(=O)O TP_Ros_33 0.003 bt0373 6 1.0 CC(C)C1=C(C(=O)CC(=O)CC(=O)CC(=O)O)C(=NC(=N1)NC)C2=CC=C(C=C2)F CC(=O)[O-] TP_Ros_34 0.0027 bt0373 7 0.9 CC(=O)CC(=O)CC(=O)O CC(C)C1=C(C(=O)CC(=O)C)C(=NC(=N1)N)C2=CC=C(C=C2)F TP_Ros_35 0.002640000000000001 bt0063 7 0.1 CC(C)C1=C(C(=O)CC(=O)C)C(=NC(=N1)NC)C2=CC=C(C=C2)F CC(C)C1=CC(=NC(=N1)NC)C2=CC=C(C=C2)F TP_Ros_36 0.002640000000000001 bt0051 8 0.1 CC(C)C1=C(C(=NC(=N1)NC)C2=CC=C(C=C2)F)C(=O)[O-] CC(C)C1=C(C(=NC(=N1)N)C2=CC=C(C=C2)F)C(=O)[O-] TP_Ros_37 0.002640000000000001 bt0063,bt0373 8 0.1 CC(C)C1=C(C(=NC(=N1)NC)C2=CC=C(C=C2)F)C(=O)[O-],CC(C)C1=C(C(=O)CC(=O)C)C(=NC(=N1)N)C2=CC=C(C=C2)F CC(C)C1=C(C(CC(=O)[O-])O)C(=NC(=N1)N)C2=CC=C(C=C2)F TP_Ros_38 0.0011000000000000003 bt0063 6 0.1 CC(C)C1=C(C(CC(=O)[O-])O)C(=NC(=N1)NC)C2=CC=C(C=C2)F CC(C)C1=C(C(CC(=O)CC(=O)CC(=O)O)O)C(=NC(=N1)N)C2=CC=C(C=C2)F TP_Ros_39 0.00075 bt0063 5 0.1 CC(C)C1=C(C(CC(=O)CC(=O)CC(=O)O)O)C(=NC(=N1)NC)C2=CC=C(C=C2)F CC(C)C1=C(C(=O)C)C(=NC(=N1)NC)C2=CC=C(C=C2)F TP_Ros_40 0.0006600000000000002 bt0051 7 0.2 CC(C)C1=C(C(=O)CC(=O)[O-])C(=NC(=N1)NC)C2=CC=C(C=C2)F CC(C)C1=C(C(=O)CC(=O)[O-])C(=NC(=N1)N)C2=CC=C(C=C2)F TP_Ros_41 0.0003300000000000001 bt0063 7 0.1 CC(C)C1=C(C(=O)CC(=O)[O-])C(=NC(=N1)NC)C2=CC=C(C=C2)F CC(C)C1=C(C(=O)CC(=O)CC(=O)CC(=O)O)C(=NC(=N1)N)C2=CC=C(C=C2)F TP_Ros_42 0.00030000000000000003 bt0063,bt0002 6 0.1 CC(C)C1=C(C(=O)CC(=O)CC(=O)CC(=O)O)C(=NC(=N1)NC)C2=CC=C(C=C2)F,CC(C)C1=C(C(CC(=O)CC(=O)CC(=O)O)O)C(=NC(=N1)N)C2=CC=C(C=C2)F CC(C)C1=CC(=NC(=N1)N)C2=CC=C(C=C2)F TP_Ros_43 0.0002640000000000001 bt0063,bt0051 9 0.1 CC(C)C1=CC(=NC(=N1)NC)C2=CC=C(C=C2)F,CC(C)C1=C(C(=NC(=N1)N)C2=CC=C(C=C2)F)C(=O)[O-] CC(C)C1=C(C(=O)C)C(=NC(=N1)N)C2=CC=C(C=C2)F TP_Ros_44 6.600000000000002e-05 bt0063,bt0051 8 0.1 CC(C)C1=C(C(=O)C)C(=NC(=N1)NC)C2=CC=C(C=C2)F,CC(C)C1=C(C(=O)CC(=O)[O-])C(=NC(=N1)N)C2=CC=C(C=C2)F /// Pathway name: Tad, Pathway id: https://envipath.org/package/da267d94-4545-4e2a-85ed-7ff03fa93655/pathway/ffdae333-b1f6-44b3-af49-ae8c3fb1d01f SMILES name combined_probability rules generation probability parent CN1CC(=O)N2C(C1=O)CC3=C(C2C4=CC5=C(C=C4)OCO5)NC6=CC=CC=C36 Tad 1 0 1 CNCC(=O)N1C(CC2=C(C1C3=CC=C4C(=C3)OCO4)NC5=C2C=CC=C5)C(=O)[O-] TP_Tad_1 0.2 bt0430 1 0.2 CN1CC(=O)N2C(C1=O)CC3=C(C2C4=CC5=C(C=C4)OCO5)NC6=CC=CC=C36 CN(CC(=O)[O-])C(=O)C1CC2=C(C(C3=CC=C4C(=C3)OCO4)N1)NC5=C2C=CC=C5 TP_Tad_2 0.2 bt0430 1 0.2 CN1CC(=O)N2C(C1=O)CC3=C(C2C4=CC5=C(C=C4)OCO5)NC6=CC=CC=C36 CNCC(=O)[O-] TP_Tad_3 0.08000000000000002 bt0430 2 0.4 CNCC(=O)N1C(CC2=C(C1C3=CC=C4C(=C3)OCO4)NC5=C2C=CC=C5)C(=O)[O-] C1=CC2=C(C=C1)NC3=C2CC(C(=O)[O-])NC3C4=CC=C5C(=C4)OCO5 TP_Tad_4 0.08000000000000002 bt0430 2 0.4 CNCC(=O)N1C(CC2=C(C1C3=CC=C4C(=C3)OCO4)NC5=C2C=CC=C5)C(=O)[O-] CN TP_Tad_5 0.024000000000000004 bt0063 3 0.3 CNCC(=O)[O-] C=O TP_Tad_6 0.024000000000000004 bt0063 3 0.3 CNCC(=O)[O-] C(C(=O)[O-])N TP_Tad_7 0.024000000000000004 bt0063 3 0.3 CNCC(=O)[O-] C(=O)C(=O)[O-] TP_Tad_8 0.024000000000000004 bt0063 3 0.3 CNCC(=O)[O-] N TP_Tad_9 0.019200000000000005 bt0063 4 0.8 CN C1=CC2=C(C=C1)NC(=C2CC(=O)C(=O)[O-])C(C3=CC=C4C(=C3)OCO4)N TP_Tad_10 0.008000000000000002 bt0063 3 0.1 C1=CC2=C(C=C1)NC3=C2CC(C(=O)[O-])NC3C4=CC=C5C(=C4)OCO5 C1=CC2=C(C=C1)NC(=C2CC(C(=O)[O-])N)C(=O)C3=CC=C4C(=C3)OCO4 TP_Tad_11 0.008000000000000002 bt0063 3 0.1 C1=CC2=C(C=C1)NC3=C2CC(C(=O)[O-])NC3C4=CC=C5C(=C4)OCO5 C(=O)(C(=O)[O-])[O-] TP_Tad_12 0.0024000000000000007 bt0003 4 0.1 C(=O)C(=O)[O-] C1=CC2=C(C=C1)NC(=C2CC(=O)C(=O)[O-])C(=O)C3=CC=C4C(=C3)OCO4 TP_Tad_13 0.0016000000000000005 bt0063 4 0.2 C1=CC2=C(C=C1)NC(=C2CC(=O)C(=O)[O-])C(C3=CC=C4C(=C3)OCO4)N /// Pathway name: Ter, Pathway id: https://envipath.org/package/da267d94-4545-4e2a-85ed-7ff03fa93655/pathway/bb7f0269-5d7e-4b5e-918b-21818bfda1da SMILES name combined_probability rules generation probability parent CC(C)(C)C#CC=CCN(C)CC1=CC=CC2=CC=CC=C21 Ter 1 0 1 C=O TP_Ter_1 0.4 bt0063 1 0.4 CC(C)(C)C#CC=CCN(C)CC1=CC=CC2=CC=CC=C21 CC(C)(C)C#CC=CCNC TP_Ter_2 0.4 bt0063 1 0.4 CC(C)(C)C#CC=CCN(C)CC1=CC=CC2=CC=CC=C21 CC(C)(C)C#CC=CC=O TP_Ter_3 0.4 bt0063 1 0.4 CC(C)(C)C#CC=CCN(C)CC1=CC=CC2=CC=CC=C21 CNCC1=CC=CC2=C1C=CC=C2 TP_Ter_4 0.4 bt0063 1 0.4 CC(C)(C)C#CC=CCN(C)CC1=CC=CC2=CC=CC=C21 C1=CC2=C(C=C1)C(=CC=C2)C=O TP_Ter_5 0.4 bt0063 1 0.4 CC(C)(C)C#CC=CCN(C)CC1=CC=CC2=CC=CC=C21 CC(C)(C)C#CC=CCNCC1=CC=CC2=C1C=CC=C2 TP_Ter_6 0.4 bt0063 1 0.4 CC(C)(C)C#CC=CCN(C)CC1=CC=CC2=CC=CC=C21 C1=CC2=C(C=C1)C(=CC=C2)C(=O)[O-] TP_Ter_7 0.4 bt0003 2 1.0 C1=CC2=C(C=C1)C(=CC=C2)C=O CC(C)(C)C#CC=CC(=O)[O-] TP_Ter_8 0.36000000000000004 bt0003 2 0.9 CC(C)(C)C#CC=CC=O CC(C)(C)C=CC=CCN(C)CC1=CC=CC2=C1C=CC=C2 TP_Ter_9 0.3 bt0070 1 0.3 CC(C)(C)C#CC=CCN(C)CC1=CC=CC2=CC=CC=C21 CN TP_Ter_10 0.27999999999999997 bt0063 2 0.7 CC(C)(C)C#CC=CCNC CC(C)(C)C#CC=CCN TP_Ter_11 0.27999999999999997 bt0063 2 0.7 CC(C)(C)C#CC=CCNC N TP_Ter_12 0.22399999999999998 bt0063 3 0.8 CN C1=CC2=C(C=C1)C(=CC=C2)CN TP_Ter_13 0.2 bt0063 2 0.4 CC(C)(C)C#CC=CCNCC1=CC=CC2=C1C=CC=C2 CC(C)(C)C=CC=CCNC TP_Ter_14 0.12 bt0070,bt0063 2 0.3 CC(C)(C)C#CC=CCNC,CC(C)(C)C=CC=CCN(C)CC1=CC=CC2=C1C=CC=C2 CC(C)(C)C=CC=CC=O TP_Ter_15 0.12 bt0070,bt0063 2 0.3 CC(C)(C)C#CC=CC=O,CC(C)(C)C=CC=CCN(C)CC1=CC=CC2=C1C=CC=C2 CC(C)(C)C=CC=CCNCC1=CC=CC2=C1C=CC=C2 TP_Ter_16 0.12 bt0070,bt0063 2 0.3 CC(C)(C)C#CC=CCNCC1=CC=CC2=C1C=CC=C2,CC(C)(C)C=CC=CCN(C)CC1=CC=CC2=C1C=CC=C2 CC(C)(C)C=CC=CC(=O)[O-] TP_Ter_17 0.10800000000000001 bt0070 3 0.3 CC(C)(C)C#CC=CC(=O)[O-] CC(C)(C)C=CC=CCN TP_Ter_18 0.08399999999999999 bt0070,bt0063 3 0.3 CC(C)(C)C#CC=CCN,CC(C)(C)C=CC=CCNC /// Pathway name: Tic, Pathway id: https://envipath.org/package/da267d94-4545-4e2a-85ed-7ff03fa93655/pathway/db5f37a4-db2f-44d0-a8e9-6491a94e4491 SMILES name combined_probability rules generation probability parent CCCSC1=NC(=C2C(=N1)N(N=N2)C3CC(C(C3O)O)OCCO)NC4CC4C5=CC(=C(C=C5)F)F Tic 1 0 1 CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(C(C5=O)O)OCCO TP_Tic_1 0.2 bt0002 1 0.2 CCCSC1=NC(=C2C(=N1)N(N=N2)C3CC(C(C3O)O)OCCO)NC4CC4C5=CC(=C(C=C5)F)F CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(C(=O)C5O)OCCO TP_Tic_2 0.2 bt0002 1 0.2 CCCSC1=NC(=C2C(=N1)N(N=N2)C3CC(C(C3O)O)OCCO)NC4CC4C5=CC(=C(C=C5)F)F C(CO)O TP_Tic_3 0.1 bt0023 1 0.1 CCCSC1=NC(=C2C(=N1)N(N=N2)C3CC(C(C3O)O)OCCO)NC4CC4C5=CC(=C(C=C5)F)F C(=O)CO TP_Tic_4 0.1 bt0023 1 0.1 CCCSC1=NC(=C2C(=N1)N(N=N2)C3CC(C(C3O)O)OCCO)NC4CC4C5=CC(=C(C=C5)F)F CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(C(C5O)O)O TP_Tic_5 0.1 bt0023 1 0.1 CCCSC1=NC(=C2C(=N1)N(N=N2)C3CC(C(C3O)O)OCCO)NC4CC4C5=CC(=C(C=C5)F)F CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(=O)C(C5O)O TP_Tic_6 0.1 bt0023 1 0.1 CCCSC1=NC(=C2C(=N1)N(N=N2)C3CC(C(C3O)O)OCCO)NC4CC4C5=CC(=C(C=C5)F)F CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(C(C5O)O)OCC=O TP_Tic_7 0.1 bt0001 1 0.1 CCCSC1=NC(=C2C(=N1)N(N=N2)C3CC(C(C3O)O)OCCO)NC4CC4C5=CC(=C(C=C5)F)F C(C(=O)[O-])O TP_Tic_8 0.04000000000000001 bt0003 2 0.4 C(=O)CO CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(C(=O)C5=O)OCCO TP_Tic_9 0.04000000000000001 bt0002,bt0002 2 0.2 CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(C(C5=O)O)OCCO,CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(C(=O)C5O)OCCO CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(C(C5=O)O)O TP_Tic_10 0.020000000000000004 bt0023,bt0002 2 0.1 CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(C(C5=O)O)OCCO,CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(C(C5O)O)O CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(C(=O)C5O)O TP_Tic_11 0.020000000000000004 bt0023,bt0002 2 0.1 CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(C(=O)C5O)OCCO,CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(C(C5O)O)O CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(=O)C(C5=O)O TP_Tic_12 0.020000000000000004 bt0023,bt0002 2 0.1 CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(C(C5=O)O)OCCO,CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(=O)C(C5O)O CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(=O)C(=O)C5O TP_Tic_13 0.020000000000000004 bt0023,bt0002 2 0.1 CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(C(=O)C5O)OCCO,CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(=O)C(C5O)O CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(C(C5=O)O)OCC=O TP_Tic_14 0.020000000000000004 bt0001,bt0002 2 0.1 CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(C(C5=O)O)OCCO,CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(C(C5O)O)OCC=O CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(C(=O)C5O)OCC=O TP_Tic_15 0.020000000000000004 bt0001,bt0002 2 0.1 CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(C(=O)C5O)OCCO,CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(C(C5O)O)OCC=O CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C(CC(=O)[O-])C(=O)CO TP_Tic_16 0.020000000000000004 bt0373 3 1.0 CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(=O)C(C5=O)O CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C(CC(=O)CO)C(=O)[O-] TP_Tic_17 0.020000000000000004 bt0373 3 1.0 CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(=O)C(C5=O)O C(=O)C=O TP_Tic_18 0.010000000000000002 bt0023 2 0.1 CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(C(C5O)O)OCC=O CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(C(C5O)O)OCC(=O)[O-] TP_Tic_19 0.010000000000000002 bt0003 2 0.1 CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(C(C5O)O)OCC=O CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(C(=O)C5=O)O TP_Tic_20 0.008000000000000002 bt0023 3 0.2 CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(C(=O)C5=O)OCCO CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(=O)C(=O)C5=O TP_Tic_21 0.008000000000000002 bt0023 3 0.2 CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(C(=O)C5=O)OCCO CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(C(=O)C5=O)OCC=O TP_Tic_22 0.004000000000000001 bt0001,bt0002,bt0002 3 0.1 CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(C(=O)C5=O)OCCO,CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(C(C5=O)O)OCC=O,CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(C(=O)C5O)OCC=O C(=O)C(=O)[O-] TP_Tic_23 0.0030000000000000005 bt0003 3 0.3 C(=O)C=O CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(C(C5=O)O)OCC(=O)[O-] TP_Tic_24 0.0020000000000000005 bt0003 3 0.1 CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(C(C5=O)O)OCC=O CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(C(=O)C5O)OCC(=O)[O-] TP_Tic_25 0.0020000000000000005 bt0003 3 0.1 CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(C(=O)C5O)OCC=O CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2CCC(=O)CO TP_Tic_26 0.0020000000000000005 bt0051 4 0.1 CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C(CC(=O)CO)C(=O)[O-] CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C(CC(=O)[O-])C(=O)C=O TP_Tic_27 0.0020000000000000005 bt0001 4 0.1 CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C(CC(=O)[O-])C(=O)CO CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C(CC(=O)C=O)C(=O)[O-] TP_Tic_28 0.0020000000000000005 bt0001 4 0.1 CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C(CC(=O)CO)C(=O)[O-] CCCS(=O)C1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(=O)C(=O)C5=O TP_Tic_29 0.0020000000000000005 bt0162 4 0.25 CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(=O)C(=O)C5=O CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(C(=O)C5=O)OCC(=O)[O-] TP_Tic_30 0.00040000000000000013 bt0003 4 0.1 CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(C(=O)C5=O)OCC=O CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2CCC(=O)C=O TP_Tic_31 0.00040000000000000013 bt0051 5 0.1 CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C(CC(=O)C=O)C(=O)[O-] CCCS(=O)(=O)C1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(=O)C(=O)C5=O TP_Tic_32 0.00040000000000000013 bt0193 5 0.2 CCCS(=O)C1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C5CC(=O)C(=O)C5=O CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C(CC(=O)[O-])C(=O)C(=O)[O-] TP_Tic_33 0.00040000000000000013 bt0003 5 0.2 CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C(CC(=O)[O-])C(=O)C=O CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C(CC(=O)C(=O)[O-])C(=O)[O-] TP_Tic_34 0.00040000000000000013 bt0003 5 0.2 CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C(CC(=O)C=O)C(=O)[O-] C(=O)(C(=O)[O-])[O-] TP_Tic_35 0.0003000000000000001 bt0003 4 0.1 C(=O)C(=O)[O-] CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2CCC(=O)C(=O)[O-] TP_Tic_36 0.00012000000000000003 bt0051 6 0.1 CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C(CC(=O)C(=O)[O-])C(=O)[O-] CCCS(=O)C1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2CCC(=O)C=O TP_Tic_37 0.00010000000000000003 bt0162 6 0.25 CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2CCC(=O)C=O CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C(CC(=O)[O-])C(=O)[O-] TP_Tic_38 8.000000000000003e-05 bt0082,bt0082 6 0.2 CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C(CC(=O)[O-])C(=O)C(=O)[O-],CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2C(CC(=O)C(=O)[O-])C(=O)[O-] CCCS(=O)(=O)C1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2CCC(=O)C=O TP_Tic_39 5.0000000000000016e-05 bt0193 7 0.5 CCCS(=O)C1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2CCC(=O)C=O CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2CCC(=O)[O-] TP_Tic_40 2.4000000000000007e-05 bt0082 7 0.2 CCCSC1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2CCC(=O)C(=O)[O-] CCCS(=O)C1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2CCC(=O)C(=O)[O-] TP_Tic_41 1.0000000000000004e-05 bt0003 7 0.1 CCCS(=O)C1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2CCC(=O)C=O CCCS(=O)(=O)C1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2CCC(=O)C(=O)[O-] TP_Tic_42 5.000000000000002e-06 bt0003 8 0.1 CCCS(=O)(=O)C1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2CCC(=O)C=O CCCS(=O)C1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2CCC(=O)[O-] TP_Tic_43 2.0000000000000008e-06 bt0082 8 0.2 CCCS(=O)C1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2CCC(=O)C(=O)[O-] CCCS(=O)(=O)C1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2CCC(=O)[O-] TP_Tic_44 1.0000000000000004e-06 bt0082 9 0.2 CCCS(=O)(=O)C1=NC2=C(C(=N1)NC3CC3C4=CC=C(C(=C4)F)F)N=NN2CCC(=O)C(=O)[O-] /// Pathway name: Val, Pathway id: https://envipath.org/package/da267d94-4545-4e2a-85ed-7ff03fa93655/pathway/c82f0ba3-4900-4e90-9bb0-9863c49ec6a5 SMILES name combined_probability rules generation probability parent CCCCC(=O)N(CC1=CC=C(C=C1)C2=CC=CC=C2C3=NNN=N3)C(C(C)C)C(=O)O Val 1 0 1 CCCCC(=O)[O-] TP_Val_1 0.5 bt0430 1 0.5 CCCCC(=O)N(CC1=CC=C(C=C1)C2=CC=CC=C2C3=NNN=N3)C(C(C)C)C(=O)O CC(C)C(C(=O)O)NCC1=CC=C(C=C1)C2=C(C=CC=C2)C3=NNN=N3 TP_Val_2 0.5 bt0430 1 0.5 CCCCC(=O)N(CC1=CC=C(C=C1)C2=CC=CC=C2C3=NNN=N3)C(C(C)C)C(=O)O CC(C)C(=O)C(=O)O TP_Val_3 0.1 bt0243 1 0.1 CCCCC(=O)N(CC1=CC=C(C=C1)C2=CC=CC=C2C3=NNN=N3)C(C(C)C)C(=O)O CCCCC(=O)NC(C(C)C)C(=O)O TP_Val_4 0.1 bt0243 1 0.1 CCCCC(=O)N(CC1=CC=C(C=C1)C2=CC=CC=C2C3=NNN=N3)C(C(C)C)C(=O)O C1=CC(=C(C=C1)C2=NNN=N2)C3=CC=C(C=C3)C=O TP_Val_5 0.1 bt0243 1 0.1 CCCCC(=O)N(CC1=CC=C(C=C1)C2=CC=CC=C2C3=NNN=N3)C(C(C)C)C(=O)O CCCCC(=O)NCC1=CC=C(C=C1)C2=C(C=CC=C2)C3=NNN=N3 TP_Val_6 0.1 bt0243 1 0.1 CCCCC(=O)N(CC1=CC=C(C=C1)C2=CC=CC=C2C3=NNN=N3)C(C(C)C)C(=O)O CC(C)C(C(=O)O)N TP_Val_7 0.05 bt0067 2 0.5 CCCCC(=O)NC(C(C)C)C(=O)O C1=CC(=C(C=C1)C2=NNN=N2)C3=CC=C(C=C3)CN TP_Val_8 0.04000000000000001 bt0067 2 0.4 CCCCC(=O)NCC1=CC=C(C=C1)C2=C(C=CC=C2)C3=NNN=N3 C1=CC(=C(C=C1)C2=NNN=N2)C3=CC=C(C=C3)C(=O)[O-] TP_Val_9 0.03 bt0003 2 0.3 C1=CC(=C(C=C1)C2=NNN=N2)C3=CC=C(C=C3)C=O CCCC(C(=O)NCC1=CC=C(C=C1)C2=C(C=CC=C2)C3=NNN=N3)O TP_Val_10 0.010000000000000002 bt0242 2 0.1 CCCCC(=O)NCC1=CC=C(C=C1)C2=C(C=CC=C2)C3=NNN=N3 N TP_Val_11 0.008000000000000002 bt0063 3 0.2 C1=CC(=C(C=C1)C2=NNN=N2)C3=CC=C(C=C3)CN CCCC(=O)C(=O)NCC1=CC=C(C=C1)C2=C(C=CC=C2)C3=NNN=N3 TP_Val_12 0.005000000000000001 bt0002 3 0.5 CCCC(C(=O)NCC1=CC=C(C=C1)C2=C(C=CC=C2)C3=NNN=N3)O CCCC(C(=O)[O-])O TP_Val_13 0.0010000000000000002 bt0067 3 0.1 CCCC(C(=O)NCC1=CC=C(C=C1)C2=C(C=CC=C2)C3=NNN=N3)O CCCC(=O)C(=O)[O-] TP_Val_14 0.0005000000000000001 bt0067 4 0.1 CCCC(=O)C(=O)NCC1=CC=C(C=C1)C2=C(C=CC=C2)C3=NNN=N3 CCCC(=O)[O-] TP_Val_15 0.00010000000000000003 bt0082 5 0.2 CCCC(=O)C(=O)[O-] /// Pathway name: Vil, Pathway id: https://envipath.org/package/da267d94-4545-4e2a-85ed-7ff03fa93655/pathway/fe74dd5a-fdce-41e0-97c5-47b3455ed80b SMILES name combined_probability rules generation probability parent C1CC(N(C1)C(=O)CNC23CC4CC(C2)CC(C4)(C3)O)C#N Vil 1 0 1 C1CC(C#N)NC1 TP_Vil_1 0.4 bt0430 1 0.4 C1CC(N(C1)C(=O)CNC23CC4CC(C2)CC(C4)(C3)O)C#N C1C2CC3(CC1CC(C2)(C3)O)NCC(=O)[O-] TP_Vil_2 0.4 bt0430 1 0.4 C1CC(N(C1)C(=O)CNC23CC4CC(C2)CC(C4)(C3)O)C#N C1CC(C(=O)[O-])N(C1)C(=O)CNC23CC4CC(C2)CC(C4)(C3)O TP_Vil_3 0.2 bt0030 1 0.2 C1CC(N(C1)C(=O)CNC23CC4CC(C2)CC(C4)(C3)O)C#N C(CC(=O)C#N)CN TP_Vil_4 0.2 bt0063 2 0.5 C1CC(C#N)NC1 C(CC(C#N)N)C=O TP_Vil_5 0.2 bt0063 2 0.5 C1CC(C#N)NC1 C(CC(=O)[O-])C(C#N)N TP_Vil_6 0.12 bt0003 3 0.6 C(CC(C#N)N)C=O C1CC(C(=O)[O-])NC1 TP_Vil_7 0.08000000000000002 bt0030 2 0.2 C1CC(C#N)NC1 N TP_Vil_8 0.08000000000000002 bt0063 3 0.4 C(CC(=O)C#N)CN C(CC(=O)C#N)C=O TP_Vil_9 0.08000000000000002 bt0063 3 0.4 C(CC(=O)C#N)CN C(CC(=O)[O-])C(=O)C#N TP_Vil_10 0.06400000000000002 bt0003 4 0.3 C(CC(=O)C#N)C=O C(=O)C(=O)[O-] TP_Vil_11 0.04000000000000001 bt0063 2 0.1 C1C2CC3(CC1CC(C2)(C3)O)NCC(=O)[O-] C1C2CC3(CC1CC(C2)(C3)O)N TP_Vil_12 0.04000000000000001 bt0063 2 0.1 C1C2CC3(CC1CC(C2)(C3)O)NCC(=O)[O-] C(CC(=O)C(=O)[O-])CN TP_Vil_13 0.04000000000000001 bt0030 3 0.2 C(CC(=O)C#N)CN C(CC(C(=O)[O-])N)C=O TP_Vil_14 0.04000000000000001 bt0030 3 0.2 C(CC(C#N)N)C=O C(CC(=O)C(=O)[O-])C=O TP_Vil_15 0.028000000000000004 bt0063 4 0.2 C(CC(=O)C(=O)[O-])CN C(CC(=O)[O-])C(C(=O)[O-])N TP_Vil_16 0.024 bt0030 4 0.2 C(CC(=O)[O-])C(C#N)N C(CC(=O)[O-])C(=O)C(=O)[O-] TP_Vil_17 0.016800000000000002 bt0003 5 0.2 C(CC(=O)C(=O)[O-])C=O C(CC=O)CN TP_Vil_18 0.008000000000000002 bt0051 4 0.2 C(CC(C(=O)[O-])N)C=O C(CC=O)C=O TP_Vil_19 0.004800000000000001 bt0063 5 0.6 C(CC=O)CN C(CC(=O)[O-])CN TP_Vil_20 0.004800000000000001 bt0003 5 0.1 C(CC=O)CN C(=O)(C(=O)[O-])[O-] TP_Vil_21 0.004000000000000001 bt0003 3 0.1 C(=O)C(=O)[O-] C(CC(=O)[O-])C=O TP_Vil_22 0.0038400000000000014 bt0003 6 0.8 C(CC=O)C=O C(CC(=O)[O-])C(=O)[O-] TP_Vil_23 0.0026880000000000007 bt0003 7 0.7 C(CC(=O)[O-])C=O /// Pathway name: Vor, Pathway id: https://envipath.org/package/da267d94-4545-4e2a-85ed-7ff03fa93655/pathway/978b6eea-1863-46e2-81bf-d12ea303bacb SMILES name combined_probability rules generation probability parent C1=CC=C(C=C1)NC(=O)CCCCCCC(=O)NO Vor 1 0 1 C1=CC=C(C=C1)N TP_Vor_1 0.6 bt0067 1 0.6 C1=CC=C(C=C1)NC(=O)CCCCCCC(=O)NO C(CCCC(=O)[O-])CCC(=O)NO TP_Vor_2 0.6 bt0067 1 0.6 C1=CC=C(C=C1)NC(=O)CCCCCCC(=O)NO C1=CC(=C(C=C1)O)O TP_Vor_3 0.3 bt0065 1 0.3 C1=CC=C(C=C1)NC(=O)CCCCCCC(=O)NO C(CCCC(=O)NO)CCC(=O)N TP_Vor_4 0.3 bt0065 1 0.3 C1=CC=C(C=C1)NC(=O)CCCCCCC(=O)NO N TP_Vor_5 0.24 bt0065 2 0.4 C1=CC=C(C=C1)N C(=C/C(=O)[O-])/C=C\C(=O)[O-] TP_Vor_6 0.21 bt0254 2 0.7 C1=CC(=C(C=C1)O)O