Index	Name	ID	Full_SMILES	Cropped_SMILES	Is_compoiste	Canonical_SMILES	Cropped_canonical_SMILES	Number_halflives
1	(5-methoxy-2-naphthyl)ethan-1-ol	https://envipath.org/package/4a3cd0f4-4d2b-4f00-b3e6-a29e721f7038/compound/c8c41e3d-13fc-45d3-9772-af60c8e1537a	CC(C1=CC2=CC=C(C=C2C=C1)OC)O	CC(C1=CC2=CC=C(C=C2C=C1)OC)O	False	COc1ccc2cc(C(C)O)ccc2c1	COc1ccc2cc(C(C)O)ccc2c1	0
2	1-(2,6-dichlorophenyl)-1,3-dihydro-2H-indol-2-one	https://envipath.org/package/4a3cd0f4-4d2b-4f00-b3e6-a29e721f7038/compound/d922407e-a413-48e9-9fc0-52c981a3b3d7	C1=CC2=C(C=C1)N(C(=O)C2)C3=C(C=CC=C3Cl)Cl	C1=CC2=C(C=C1)N(C(=O)C2)C3=C(C=CC=C3Cl)Cl	False	O=C1Cc2ccccc2N1c1c(Cl)cccc1Cl	O=C1Cc2ccccc2N1c1c(Cl)cccc1Cl	0
4	1-OH IBU	https://envipath.org/package/4a3cd0f4-4d2b-4f00-b3e6-a29e721f7038/compound/3ef1ecff-81cd-4376-9411-b95014758aa5	CC(CC1=CC=C(C=C1)C(C)C(=O)O)CO	CC(CC1=CC=C(C=C1)C(C)C(=O)O)CO	False	CC(CO)Cc1ccc(C(C)C(=O)O)cc1	CC(CO)Cc1ccc(C(C)C(=O)O)cc1	0
5	14-Hydroxy-N-desmethylcodeine	https://envipath.org/package/4a3cd0f4-4d2b-4f00-b3e6-a29e721f7038/compound/f5ef8fb7-494f-43c8-beb9-a6ac964f613b	[C@@]123CCN[C@@H]4CC5C=CC(OC)=C(O[C@H]1[C@@H](O)C=C[C@]24O)C3=5	[C@@]123CCN[C@@H]4CC5C=CC(OC)=C(O[C@H]1[C@@H](O)C=C[C@]24O)C3=5	False	COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@@]4(O)[C@@H](C2)NCC[C@]314	COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@@]4(O)[C@@H](C2)NCC[C@]314	0
6	14-Hydroxy-codeine	https://envipath.org/package/4a3cd0f4-4d2b-4f00-b3e6-a29e721f7038/compound/395615a5-02df-42df-9d61-aa76930880ec	CN1[C@H]2[C@@](O)3C=C[C@](O)[C@@H]4OC5C(OC)=CC=C(C2)C=5[C@]34CC1	CN1[C@H]2[C@@](O)3C=C[C@](O)[C@@H]4OC5C(OC)=CC=C(C2)C=5[C@]34CC1	False	COc1ccc2c3c1O[C@H]1[C](O)C=C[C@@]4(O)[C@@H](C2)N(C)CC[C@]314	COc1ccc2c3c1O[C@H]1[C](O)C=C[C@@]4(O)[C@@H](C2)N(C)CC[C@]314	0
7	14-Hydroxy-codeinone	https://envipath.org/package/4a3cd0f4-4d2b-4f00-b3e6-a29e721f7038/compound/462f6c4f-5776-47ce-bca3-6bae45525003	CN1[C@H]2[C@@](O)3C=CC([C@@H]4OC5C(OC)=CC=C(C2)C=5[C@]34CC1)=O	CN1[C@H]2[C@@](O)3C=CC([C@@H]4OC5C(OC)=CC=C(C2)C=5[C@]34CC1)=O	False	COc1ccc2c3c1O[C@H]1C(=O)C=C[C@@]4(O)[C@@H](C2)N(C)CC[C@]314	COc1ccc2c3c1O[C@H]1C(=O)C=C[C@@]4(O)[C@@H](C2)N(C)CC[C@]314	0
8	14-Hydroxymorphine	https://envipath.org/package/4a3cd0f4-4d2b-4f00-b3e6-a29e721f7038/compound/c310bc60-6fad-4d82-8d6e-7cfaa9142b43	CN1CC[C@]23C4=C5C(=CC=C4C[C@@H]1[C@]3(C=C[C@H]([C@@H]2O5)O)O)O	CN1CC[C@]23C4=C5C(=CC=C4C[C@@H]1[C@]3(C=C[C@H]([C@@H]2O5)O)O)O	False	CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](O)C=C[C@]3(O)[C@H]1C5	CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](O)C=C[C@]3(O)[C@H]1C5	0
9	14-Hydroxymorphinone	https://envipath.org/package/4a3cd0f4-4d2b-4f00-b3e6-a29e721f7038/compound/fc184083-cab5-48e0-8ec6-66a0fa23816b	CN1CC[C@]23C4=C5C(=CC=C4C[C@@H]1C3(C=CC(=O)[C@@H]2O5)O)O	CN1CC[C@]23C4=C5C(=CC=C4C[C@@H]1C3(C=CC(=O)[C@@H]2O5)O)O	False	CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)C=CC3(O)[C@H]1C5	CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)C=CC3(O)[C@H]1C5	0
10	17-alpha-ethinylestradiol	https://envipath.org/package/4a3cd0f4-4d2b-4f00-b3e6-a29e721f7038/compound/86059946-8454-40a3-adb8-417242d62ba7	C#CC1(CCC2C3CCC4=CC(=CC=C4C3CCC21C)O)O	C#CC1(CCC2C3CCC4=CC(=CC=C4C3CCC21C)O)O	False	C#CC1(O)CCC2C3CCc4cc(O)ccc4C3CCC21C	C#CC1(O)CCC2C3CCc4cc(O)ccc4C3CCC21C	0
13	17beta-Estradiol 3-(beta-D-glucuronide)	https://envipath.org/package/4a3cd0f4-4d2b-4f00-b3e6-a29e721f7038/compound/f148b5dc-689a-41e6-b91f-76b28377fa88	CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)OC5C(C(C(C(O5)C(=O)O)O)O)O	CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)OC5C(C(C(C(O5)C(=O)O)O)O)O	False	CC12CCC3c4ccc(OC5OC(C(=O)O)C(O)C(O)C5O)cc4CCC3C1CCC2O	CC12CCC3c4ccc(OC5OC(C(=O)O)C(O)C(O)C5O)cc4CCC3C1CCC2O	0
14	1[(4-chlorophenyl)phenylmethyl]piperazine	https://envipath.org/package/4a3cd0f4-4d2b-4f00-b3e6-a29e721f7038/compound/00a37a7e-62db-41bd-9a25-8e2c338a7d44	C1=CC=C(C=C1)C(C2=CC=C(C=C2)Cl)N3CCNCC3	C1=CC=C(C=C1)C(C2=CC=C(C=C2)Cl)N3CCNCC3	False	Clc1ccc(C(c2ccccc2)N2CCNCC2)cc1	Clc1ccc(C(c2ccccc2)N2CCNCC2)cc1	0
15	2-((2,6- dichlorophenyl)amino)benzyl alcohol	https://envipath.org/package/4a3cd0f4-4d2b-4f00-b3e6-a29e721f7038/compound/fadc648a-6b4e-4683-b3df-ecb911d5dee3	C1=CC(=C(C=C1)NC2=C(C=CC=C2Cl)Cl)CO	C1=CC(=C(C=C1)NC2=C(C=CC=C2Cl)Cl)CO	False	OCc1ccccc1Nc1c(Cl)cccc1Cl	OCc1ccccc1Nc1c(Cl)cccc1Cl	0
16	2-((2,6-dichlorophenyl) amino)benzyl alcohol methyl ether	https://envipath.org/package/4a3cd0f4-4d2b-4f00-b3e6-a29e721f7038/compound/5c1c418b-b9e2-4ab3-910d-9fee8b70cc1a	COCC1=C(C=CC=C1)NC2=C(C=CC=C2Cl)Cl	COCC1=C(C=CC=C1)NC2=C(C=CC=C2Cl)Cl	False	COCc1ccccc1Nc1c(Cl)cccc1Cl	COCc1ccccc1Nc1c(Cl)cccc1Cl	0
17	2-Nitromorphine	https://envipath.org/package/4a3cd0f4-4d2b-4f00-b3e6-a29e721f7038/compound/c3aae780-fbba-46e5-8123-2efc2361d84c	CN1[C@@H]2C3C=C[C@@H](O)[C@H]4OC5C([C@@]34CC1)=C(C2)C=C([N+]([O-])=O)C=5O	CN1[C@@H]2C3C=C[C@@H](O)[C@H]4OC5C([C@@]34CC1)=C(C2)C=C([N+]([O-])=O)C=5O	False	CN1CC[C@@]23c4c5cc([N+](=O)[O-])c(O)c4O[C@@H]2[C@H](O)C=CC3[C@@H]1C5	CN1CC[C@@]23c4c5cc([N+](=O)[O-])c(O)c4O[C@@H]2[C@H](O)C=CC3[C@@H]1C5	0
18	2-Nitromorphinone	https://envipath.org/package/4a3cd0f4-4d2b-4f00-b3e6-a29e721f7038/compound/13f4401c-d5e9-4b42-9fc8-fb4a6169cf80	CN1[C@H]2C3C=CC([C@@H]4OC5C([C@]34CC1)=C(C2)C=C([N+]([O-])=O)C=5O)=O	CN1[C@H]2C3C=CC([C@@H]4OC5C([C@]34CC1)=C(C2)C=C([N+]([O-])=O)C=5O)=O	False	CN1CC[C@]23c4c5cc([N+](=O)[O-])c(O)c4O[C@H]2C(=O)C=CC3[C@H]1C5	CN1CC[C@]23c4c5cc([N+](=O)[O-])c(O)c4O[C@H]2C(=O)C=CC3[C@H]1C5	0
19	2-amino-4,6-dimethylpyrimidine	https://envipath.org/package/4a3cd0f4-4d2b-4f00-b3e6-a29e721f7038/compound/9363c504-fbc5-45a1-9eed-23ad95201bc8	CC1=NC(=NC(=C1)C)N	CC1=NC(=NC(=C1)C)N	False	Cc1cc(C)nc(N)n1	Cc1cc(C)nc(N)n1	0
20	2-keto-ethofumesate	https://envipath.org/package/4a3cd0f4-4d2b-4f00-b3e6-a29e721f7038/compound/5e27c50c-c067-4e06-b416-4e6e37917921	CC1(C)C2=CC(=CC=C2OC1=O)OS(=O)(=O)C	CC1(C)C2=CC(=CC=C2OC1=O)OS(=O)(=O)C	False	CC1(C)C(=O)Oc2ccc(OS(C)(=O)=O)cc21	CC1(C)C(=O)Oc2ccc(OS(C)(=O)=O)cc21	4
21	3-(Hydroxy-carboxymethyl) hydratopic acid	https://envipath.org/package/4a3cd0f4-4d2b-4f00-b3e6-a29e721f7038/compound/5806866a-8b94-436e-a004-230536369510	CC(C1=CC=CC(=C1)C(C(=O)O)O)C(=O)O	CC(C1=CC=CC(=C1)C(C(=O)O)O)C(=O)O	False	CC(C(=O)O)c1cccc(C(O)C(=O)O)c1	CC(C(=O)O)c1cccc(C(O)C(=O)O)c1	0
22	3-(Keto-carboxymethyl)hydratopic acid	https://envipath.org/package/4a3cd0f4-4d2b-4f00-b3e6-a29e721f7038/compound/3c2c8079-d2a6-4e5a-8e9f-d000a0d921c6	CC(C1=CC=CC(=C1)C(=O)C(=O)O)C(=O)O	CC(C1=CC=CC(=C1)C(=O)C(=O)O)C(=O)O	False	CC(C(=O)O)c1cccc(C(=O)C(=O)O)c1	CC(C(=O)O)c1cccc(C(=O)C(=O)O)c1	0
23	3-OH IBU	https://envipath.org/package/4a3cd0f4-4d2b-4f00-b3e6-a29e721f7038/compound/06732998-77b3-4790-8897-ff73e53ccec1	CC(C)C(C1=CC=C(C=C1)C(C)C(=O)O)O	CC(C)C(C1=CC=C(C=C1)C(C)C(=O)O)O	False	CC(C(=O)O)c1ccc(C(O)C(C)C)cc1	CC(C(=O)O)c1ccc(C(O)C(C)C)cc1	0
24	3A5MI	https://envipath.org/package/4a3cd0f4-4d2b-4f00-b3e6-a29e721f7038/compound/3488fcd3-6732-45c8-a25e-8fd054362a30	CC1=CC(=NO1)N	CC1=CC(=NO1)N	False	Cc1cc(N)no1	Cc1cc(N)no1	0
25	4-Cl Benzoic acid	https://envipath.org/package/4a3cd0f4-4d2b-4f00-b3e6-a29e721f7038/compound/c2593fb8-9dae-463c-85d1-e9d9ebc430d3	C1=C(C=CC(=C1)Cl)C(=O)O	C1=C(C=CC(=C1)Cl)C(=O)O	False	O=C(O)c1ccc(Cl)cc1	O=C(O)c1ccc(Cl)cc1	3
26	4-OH Benzoic acid	https://envipath.org/package/4a3cd0f4-4d2b-4f00-b3e6-a29e721f7038/compound/1f5ad234-201f-4dc6-ae6b-0e583a067943	C1=C(C=CC(=C1)O)C(=O)O	C1=C(C=CC(=C1)O)C(=O)O	False	O=C(O)c1ccc(O)cc1	O=C(O)c1ccc(O)cc1	0
27	4-desmethyl-TMP	https://envipath.org/package/4a3cd0f4-4d2b-4f00-b3e6-a29e721f7038/compound/2b3a87e4-19c4-4553-8518-19956f5a2d58	COC1=CC(=CC(=C1O)OC)CC2=C(N)N=C(N)N=C2	COC1=CC(=CC(=C1O)OC)CC2=C(N)N=C(N)N=C2	False	COc1cc(Cc2cnc(N)nc2N)cc(OC)c1O	COc1cc(Cc2cnc(N)nc2N)cc(OC)c1O	0
28	4-methylumbelliferone	https://envipath.org/package/4a3cd0f4-4d2b-4f00-b3e6-a29e721f7038/compound/44d34cf8-a2a7-463d-9ae6-d800fa4db061	CC1=CC(=O)OC2=C1C=CC(=C2)O	CC1=CC(=O)OC2=C1C=CC(=C2)O	False	Cc1cc(=O)oc2cc(O)ccc12	Cc1cc(=O)oc2cc(O)ccc12	0
29	4-methylumbelliferyl-beta-d-glucuronide	https://envipath.org/package/4a3cd0f4-4d2b-4f00-b3e6-a29e721f7038/compound/a3204ca7-9a54-407f-a8a4-2c91a1bda26a	CC1=CC(=O)OC2=C1C=CC(=C2)OC3C(C(C(C(C(=O)O)O3)O)O)O	CC1=CC(=O)OC2=C1C=CC(=C2)OC3C(C(C(C(C(=O)O)O3)O)O)O	False	Cc1cc(=O)oc2cc(OC3OC(C(=O)O)C(O)C(O)C3O)ccc12	Cc1cc(=O)oc2cc(OC3OC(C(=O)O)C(O)C(O)C3O)ccc12	0
30	5-hydroxy-15-methyl-13-oxatetracyclo[8.7.0.0 <2,7>.0.<11,15>]-heptadeca-2(7),3,5-trien-14-one (X1)	https://envipath.org/package/4a3cd0f4-4d2b-4f00-b3e6-a29e721f7038/compound/f551bc89-bdd6-4b43-8746-c663de80b417	CC12CCC3C4=CC=C(C=C4CCC3C2COC1=O)O	CC12CCC3C4=CC=C(C=C4CCC3C2COC1=O)O	False	CC12CCC3c4ccc(O)cc4CCC3C1COC2=O	CC12CCC3c4ccc(O)cc4CCC3C1COC2=O	0
31	5CMPDH	https://envipath.org/package/4a3cd0f4-4d2b-4f00-b3e6-a29e721f7038/compound/2d7b20c0-9981-4dbe-b010-4a3f47bab096	CO/C=C/C(/C=C(\C(=O)O)/OC)CC1(C=NC(N)N=C1N)O	CO/C=C/C(/C=C(\C(=O)O)/OC)CC1(C=NC(N)N=C1N)O	False	CO/C=C/C(/C=C(/OC)C(=O)O)CC1(O)C=NC(N)N=C1N	CO/C=C/C(/C=C(/OC)C(=O)O)CC1(O)C=NC(N)N=C1N	0
32	5TPDH	https://envipath.org/package/4a3cd0f4-4d2b-4f00-b3e6-a29e721f7038/compound/58aa4cbc-2fce-41e3-8a9a-4299af2f92eb	COC1=CC(=CC(=C1OC)OC)CC2(C=NC(N)N=C2N)O	COC1=CC(=CC(=C1OC)OC)CC2(C=NC(N)N=C2N)O	False	COc1cc(CC2(O)C=NC(N)N=C2N)cc(OC)c1OC	COc1cc(CC2(O)C=NC(N)N=C2N)cc(OC)c1OC	0
33	8,14-Dihydroxy-7,8-dihydrocodeine	https://envipath.org/package/4a3cd0f4-4d2b-4f00-b3e6-a29e721f7038/compound/ea36b5f7-f138-4bc8-8209-c9a7b132805c	CN1CC[C@@]23[C@H]4OC5=C2C(C[C@@H]1[C@@]3(C(C[C@@H]4O)O)O)=CC=C5OC	CN1CC[C@@]23[C@H]4OC5=C2C(C[C@@H]1[C@@]3(C(C[C@@H]4O)O)O)=CC=C5OC	False	COc1ccc2c3c1O[C@H]1[C@@H](O)CC(O)[C@@]4(O)[C@@H](C2)N(C)CC[C@]314	COc1ccc2c3c1O[C@H]1[C@@H](O)CC(O)[C@@]4(O)[C@@H](C2)N(C)CC[C@]314	0
34	8,14-Dihydroxy-7,8-dihydrocodeinone	https://envipath.org/package/4a3cd0f4-4d2b-4f00-b3e6-a29e721f7038/compound/95b87eec-9496-4328-92c1-0143ab3a5a88	CN1[C@H]2[C@@](O)3C(O)CC([C@@H]4OC5C(OC)=CC=C(C2)C=5[C@]34CC1)=O	CN1[C@H]2[C@@](O)3C(O)CC([C@@H]4OC5C(OC)=CC=C(C2)C=5[C@]34CC1)=O	False	COc1ccc2c3c1O[C@H]1C(=O)CC(O)[C@@]4(O)[C@@H](C2)N(C)CC[C@]314	COc1ccc2c3c1O[C@H]1C(=O)CC(O)[C@@]4(O)[C@@H](C2)N(C)CC[C@]314	0
35	8-Hydroxy-7,8-dihydrocodeine	https://envipath.org/package/4a3cd0f4-4d2b-4f00-b3e6-a29e721f7038/compound/56fef5e8-53f2-4aee-ad42-4a47064e5f15	CN1[C@H]2C3C(O)CC(O)[C@@H]4OC5C(OC)=CC=C(C2)C=5[C@]34CC1	CN1[C@H]2C3C(O)CC(O)[C@@H]4OC5C(OC)=CC=C(C2)C=5[C@]34CC1	False	COc1ccc2c3c1O[C@H]1C(O)CC(O)C4[C@@H](C2)N(C)CC[C@@]341	COc1ccc2c3c1O[C@H]1C(O)CC(O)C4[C@@H](C2)N(C)CC[C@@]341	0
36	8-Hydroxy-7,8-dihydrocodeinone	https://envipath.org/package/4a3cd0f4-4d2b-4f00-b3e6-a29e721f7038/compound/12c86233-547c-48f5-89e3-d88cbe932a63	CN1[C@H]2C3C(O)CC([C@@H]4OC5C(OC)=CC=C(C2)C=5[C@]34CC1)=O	CN1[C@H]2C3C(O)CC([C@@H]4OC5C(OC)=CC=C(C2)C=5[C@]34CC1)=O	False	COc1ccc2c3c1O[C@H]1C(=O)CC(O)C4[C@@H](C2)N(C)CC[C@@]341	COc1ccc2c3c1O[C@H]1C(=O)CC(O)C4[C@@H](C2)N(C)CC[C@@]341	0
37	8-Hydroxy-7,8-dihydromorphinone	https://envipath.org/package/4a3cd0f4-4d2b-4f00-b3e6-a29e721f7038/compound/faca53a8-8af4-4d79-86d0-4f0a8f33204c	CN1CC[C@]23C4=C5C(=CC=C4C[C@@H]1C3C(CC(=O)[C@@H]2O5)O)O	CN1CC[C@]23C4=C5C(=CC=C4C[C@@H]1C3C(CC(=O)[C@@H]2O5)O)O	False	CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC(O)C3[C@H]1C5	CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC(O)C3[C@H]1C5	0
38	ACE_PI_1	https://envipath.org/package/4a3cd0f4-4d2b-4f00-b3e6-a29e721f7038/compound/1a0d7cdd-2d28-465f-aacc-ee36af64ea7b	C/C(=C/C(=O)[O-])/OS(=O)(=O)N	C/C(=C/C(=O)[O-])/OS(=O)(=O)N	False	C/C(=C/C(=O)O)OS(N)(=O)=O	C/C(=C/C(=O)O)OS(N)(=O)=O	0
39	ACE_PI_2	https://envipath.org/package/4a3cd0f4-4d2b-4f00-b3e6-a29e721f7038/compound/4ed58e5e-5908-4077-847d-f63580f77762	CC(=O)CC(=O)[O-]	CC(=O)CC(=O)[O-]	False	CC(=O)CC(=O)O	CC(=O)CC(=O)O	0
40	ACE_PI_3	https://envipath.org/package/4a3cd0f4-4d2b-4f00-b3e6-a29e721f7038/compound/ce87707f-3923-4556-91e5-d4b567357045	CC1(CC(=O)[N-]S(=O)(=O)O1)O	CC1(CC(=O)[N-]S(=O)(=O)O1)O	False	CC1(O)CC(=O)NS(=O)(=O)O1	CC1(O)CC(=O)NS(=O)(=O)O1	0
41	ACE_TP_M178	https://envipath.org/package/4a3cd0f4-4d2b-4f00-b3e6-a29e721f7038/compound/ffcd42f4-e939-4524-acfc-fddec76d523a	C1=C(CO)OS(=O)(=O)[N-]C1=O	C1=C(CO)OS(=O)(=O)[N-]C1=O	False	O=C1C=C(CO)OS(=O)(=O)N1	O=C1C=C(CO)OS(=O)(=O)N1	0
42	ACE_TP_M180	https://envipath.org/package/4a3cd0f4-4d2b-4f00-b3e6-a29e721f7038/compound/bd2b375f-876b-46f3-91ca-d6a3f4f7bc9d	CC1C(C(=O)[N-]S(=O)(=O)O1)O	CC1C(C(=O)[N-]S(=O)(=O)O1)O	False	CC1OS(=O)(=O)NC(=O)C1O	CC1OS(=O)(=O)NC(=O)C1O	0
43	ACE_TP_M192	https://envipath.org/package/4a3cd0f4-4d2b-4f00-b3e6-a29e721f7038/compound/b0fc9c68-a1da-49c5-826b-7a777086cd35	C(=O)C1C(=O)C(=O)[N-]S(=O)(=O)O1	C(=O)C1C(=O)C(=O)[N-]S(=O)(=O)O1	False	O=CC1OS(=O)(=O)NC(=O)C1=O	O=CC1OS(=O)(=O)NC(=O)C1=O	0
44	Ac-OH-SDZ	https://envipath.org/package/4a3cd0f4-4d2b-4f00-b3e6-a29e721f7038/compound/586b2c00-9a37-4a52-b28b-7e82bd2bac78	C1=CN=C(N=C1)NS(=O)(=O)C2=CC=C(C=C2)NCC(=O)O	C1=CN=C(N=C1)NS(=O)(=O)C2=CC=C(C=C2)NCC(=O)O	False	O=C(O)CNc1ccc(S(=O)(=O)Nc2ncccn2)cc1	O=C(O)CNc1ccc(S(=O)(=O)Nc2ncccn2)cc1	0
45	Ac-OH-SMX	https://envipath.org/package/4a3cd0f4-4d2b-4f00-b3e6-a29e721f7038/compound/a598a2dd-3eca-403c-a3d6-beddf81c6bfb	CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)NCC(=O)O	CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)NCC(=O)O	False	Cc1cc(NS(=O)(=O)c2ccc(NCC(=O)O)cc2)no1	Cc1cc(NS(=O)(=O)c2ccc(NCC(=O)O)cc2)no1	0
46	Ac-OH-SMZ	https://envipath.org/package/4a3cd0f4-4d2b-4f00-b3e6-a29e721f7038/compound/0af25032-1d6e-4068-9ef2-255187708d98	CC1=NC(=NC(=C1)C)NS(=O)(=O)C2=CC(=CC=C2)NCC(=O)O	CC1=NC(=NC(=C1)C)NS(=O)(=O)C2=CC(=CC=C2)NCC(=O)O	False	Cc1cc(C)nc(NS(=O)(=O)c2cccc(NCC(=O)O)c2)n1	Cc1cc(C)nc(NS(=O)(=O)c2cccc(NCC(=O)O)c2)n1	0
47	Ac-OH-SPY	https://envipath.org/package/4a3cd0f4-4d2b-4f00-b3e6-a29e721f7038/compound/868e1700-6acc-4372-ad81-816209c35995	C1=CC(=NC=C1)NS(=O)(=O)C2=CC=C(C=C2)NCC(=O)O	C1=CC(=NC=C1)NS(=O)(=O)C2=CC=C(C=C2)NCC(=O)O	False	O=C(O)CNc1ccc(S(=O)(=O)Nc2ccccn2)cc1	O=C(O)CNc1ccc(S(=O)(=O)Nc2ccccn2)cc1	0
48	Ac-OH-STZ	https://envipath.org/package/4a3cd0f4-4d2b-4f00-b3e6-a29e721f7038/compound/324e293c-f4ca-42a7-83b5-169c6c95b247	C1=C(C=CC(=C1)S(=O)(=O)NC2=NC=CS2)NCC(=O)O	C1=C(C=CC(=C1)S(=O)(=O)NC2=NC=CS2)NCC(=O)O	False	O=C(O)CNc1ccc(S(=O)(=O)Nc2nccs2)cc1	O=C(O)CNc1ccc(S(=O)(=O)Nc2nccs2)cc1	0
50	Acetoacetamide-N-sulfonic acid	https://envipath.org/package/4a3cd0f4-4d2b-4f00-b3e6-a29e721f7038/compound/5635f8a3-6bc4-4f3c-a55e-e5747e23c277	CC(=O)CC(=O)NS(=O)(=O)[O-]	CC(=O)CC(=O)NS(=O)(=O)[O-]	False	CC(=O)CC(=O)NS(=O)(=O)O	CC(=O)CC(=O)NS(=O)(=O)O	0
51	Acetone	https://envipath.org/package/4a3cd0f4-4d2b-4f00-b3e6-a29e721f7038/compound/b9efa545-742f-47e1-8c30-dd1d461d5f7a	CC(=O)C	CC(=O)C	False	CC(C)=O	CC(C)=O	0
55	Atenolol acid	https://envipath.org/package/4a3cd0f4-4d2b-4f00-b3e6-a29e721f7038/compound/6ab16482-e5b2-4adb-ab40-605c4da3a64f	CC(C)NCC(COC1=CC=C(C=C1)CC(=O)O)O	CC(C)NCC(COC1=CC=C(C=C1)CC(=O)O)O	False	CC(C)NCC(O)COc1ccc(CC(=O)O)cc1	CC(C)NCC(O)COc1ccc(CC(=O)O)cc1	0
57	Azoxystrobin acid	https://envipath.org/package/4a3cd0f4-4d2b-4f00-b3e6-a29e721f7038/compound/c8734221-5d93-49ca-8ebd-dc1c184a45e5	CO/C=C(/C1=C(C=CC=C1)OC2=CC(=NC=N2)OC3=C(C=CC=C3)C#N)\C(=O)O	CO/C=C(/C1=C(C=CC=C1)OC2=CC(=NC=N2)OC3=C(C=CC=C3)C#N)\C(=O)O	False	CO/C=C(\C(=O)O)c1ccccc1Oc1cc(Oc2ccccc2C#N)ncn1	CO/C=C(\C(=O)O)c1ccccc1Oc1cc(Oc2ccccc2C#N)ncn1	0
58	BEB_TP_M208	https://envipath.org/package/4a3cd0f4-4d2b-4f00-b3e6-a29e721f7038/compound/c14cc858-59d9-4f6c-aff5-da294c1aa6c8	CCN(CC(=O)O)C(=O)C1=CC=CC=C1	CCN(CC(=O)O)C(=O)C1=CC=CC=C1	False	CCN(CC(=O)O)C(=O)c1ccccc1	CCN(CC(=O)O)C(=O)c1ccccc1	0
59	BEZ_TP_M224	https://envipath.org/package/4a3cd0f4-4d2b-4f00-b3e6-a29e721f7038/compound/c5a4bfd6-58a4-4506-a9dc-7c6e593864b7	CC(C)(C(=O)O)OC1=CC=C(C=C1)CCN	CC(C)(C(=O)O)OC1=CC=C(C=C1)CCN	False	CC(C)(Oc1ccc(CCN)cc1)C(=O)O	CC(C)(Oc1ccc(CCN)cc1)C(=O)O	0
60	BEZ_TP_M256	https://envipath.org/package/4a3cd0f4-4d2b-4f00-b3e6-a29e721f7038/compound/3aa2ab61-e900-486b-b5f4-a0da63bf3966	CC(C)(C(=O)O)OC1=CC(=C(CCN)C=C1O)O	CC(C)(C(=O)O)OC1=CC(=C(CCN)C=C1O)O	False	CC(C)(Oc1cc(O)c(CCN)cc1O)C(=O)O	CC(C)(Oc1cc(O)c(CCN)cc1O)C(=O)O	0
61	BEZ_TP_M256	https://envipath.org/package/4a3cd0f4-4d2b-4f00-b3e6-a29e721f7038/compound/4d2bb941-b8c6-4812-848e-06dfe35d171f	CC(C)(C(=O)O)OC1=C(C=C(CCN)C=C1O)O	CC(C)(C(=O)O)OC1=C(C=C(CCN)C=C1O)O	False	CC(C)(Oc1c(O)cc(CCN)cc1O)C(=O)O	CC(C)(Oc1c(O)cc(CCN)cc1O)C(=O)O	0
62	BEZ_TP_M256	https://envipath.org/package/4a3cd0f4-4d2b-4f00-b3e6-a29e721f7038/compound/68d648c8-c21e-45c2-baf3-b4681741996b	CC(C)(C(=O)O)OC1=CC=C(CCN)C(=C1O)O	CC(C)(C(=O)O)OC1=CC=C(CCN)C(=C1O)O	False	CC(C)(Oc1ccc(CCN)c(O)c1O)C(=O)O	CC(C)(Oc1ccc(CCN)c(O)c1O)C(=O)O	0
63	BEZ_TP_M256	https://envipath.org/package/4a3cd0f4-4d2b-4f00-b3e6-a29e721f7038/compound/3677933e-4cd3-4eb1-b6a6-ba2ab74f5fc3	CC(C)(C(=O)O)OC1=CC(=C(CCN)C(=C1)O)O	CC(C)(C(=O)O)OC1=CC(=C(CCN)C(=C1)O)O	False	CC(C)(Oc1cc(O)c(CCN)c(O)c1)C(=O)O	CC(C)(Oc1cc(O)c(CCN)c(O)c1)C(=O)O	0
64	BEZ_TP_M360	https://envipath.org/package/4a3cd0f4-4d2b-4f00-b3e6-a29e721f7038/compound/c24f4762-2b7e-42ab-a16c-c1b00d5ce24d	CC(C)(C(=O)O)OC1=CC=C(C=C1)/C=C/NC(=O)C2=CC=C(C=C2)Cl	CC(C)(C(=O)O)OC1=CC=C(C=C1)/C=C/NC(=O)C2=CC=C(C=C2)Cl	False	CC(C)(Oc1ccc(/C=C/NC(=O)c2ccc(Cl)cc2)cc1)C(=O)O	CC(C)(Oc1ccc(/C=C/NC(=O)c2ccc(Cl)cc2)cc1)C(=O)O	0
66	BiP4_TP_M236	https://envipath.org/package/4a3cd0f4-4d2b-4f00-b3e6-a29e721f7038/compound/e66442cf-1e75-414e-8ca7-db48f7c6ef8b	CCCC(=O)N(C(C)C)C(C1=CC=CC=C1)O	CCCC(=O)N(C(C)C)C(C1=CC=CC=C1)O	False	CCCC(=O)N(C(C)C)C(O)c1ccccc1	CCCC(=O)N(C(C)C)C(O)c1ccccc1	0
67	CAR_TP_M210	https://envipath.org/package/4a3cd0f4-4d2b-4f00-b3e6-a29e721f7038/compound/43c4868f-13d0-4a1f-b7e8-1eb86808d18a	CC(C(=O)O)OC(=O)NC1=CC=CC=C1	CC(C(=O)O)OC(=O)NC1=CC=CC=C1	False	CC(OC(=O)Nc1ccccc1)C(=O)O	CC(OC(=O)Nc1ccccc1)C(=O)O	0
68	CLC_TP_M317	https://envipath.org/package/4a3cd0f4-4d2b-4f00-b3e6-a29e721f7038/compound/0973cb2f-97f8-40b3-9ba6-ea2133278d02	CN1CCN(CC1)C(C2=CC=C(C=C2)Cl)C3=CC=C(C=C3)O	CN1CCN(CC1)C(C2=CC=C(C=C2)Cl)C3=CC=C(C=C3)O	False	CN1CCN(C(c2ccc(O)cc2)c2ccc(Cl)cc2)CC1	CN1CCN(C(c2ccc(O)cc2)c2ccc(Cl)cc2)CC1	0
69	CLC_TP_M317	https://envipath.org/package/4a3cd0f4-4d2b-4f00-b3e6-a29e721f7038/compound/c7c017f2-40f2-4298-936e-b95063026a5f	CN1CCN(CC1)C(C2=CC=C(C=C2)Cl)C3=C(C=CC=C3)O	CN1CCN(CC1)C(C2=CC=C(C=C2)Cl)C3=C(C=CC=C3)O	False	CN1CCN(C(c2ccc(Cl)cc2)c2ccccc2O)CC1	CN1CCN(C(c2ccc(Cl)cc2)c2ccccc2O)CC1	0
70	CLC_TP_M317	https://envipath.org/package/4a3cd0f4-4d2b-4f00-b3e6-a29e721f7038/compound/06e76964-b20e-44c9-bacc-5a1d2788c1f4	CN1CCN(CC1)C(C2=CC=CC=C2)C3=CC=C(C(=C3)O)Cl	CN1CCN(CC1)C(C2=CC=CC=C2)C3=CC=C(C(=C3)O)Cl	False	CN1CCN(C(c2ccccc2)c2ccc(Cl)c(O)c2)CC1	CN1CCN(C(c2ccccc2)c2ccc(Cl)c(O)c2)CC1	0
71	CLC_TP_M317	https://envipath.org/package/4a3cd0f4-4d2b-4f00-b3e6-a29e721f7038/compound/fedac274-d85d-4ab1-a1a6-efacc89a2b0a	CN1CCN(CC1)C(C2=CC=CC=C2)C3=CC=C(C=C3O)Cl	CN1CCN(CC1)C(C2=CC=CC=C2)C3=CC=C(C=C3O)Cl	False	CN1CCN(C(c2ccccc2)c2ccc(Cl)cc2O)CC1	CN1CCN(C(c2ccccc2)c2ccc(Cl)cc2O)CC1	0
72	CLC_TP_M317	https://envipath.org/package/4a3cd0f4-4d2b-4f00-b3e6-a29e721f7038/compound/98815977-be7a-43db-af77-5750c06cf550	CN1CCN(CC1)C(C2=CC=C(C=C2)Cl)C3=CC=CC(=C3)O	CN1CCN(CC1)C(C2=CC=C(C=C2)Cl)C3=CC=CC(=C3)O	False	CN1CCN(C(c2ccc(Cl)cc2)c2cccc(O)c2)CC1	CN1CCN(C(c2ccc(Cl)cc2)c2cccc(O)c2)CC1	0
73	CLO_TP_M256	https://envipath.org/package/4a3cd0f4-4d2b-4f00-b3e6-a29e721f7038/compound/6a18134f-4f7e-434d-9075-d53da08c0c2f	CC1(C)CON(CC2=CC=C(C=C2Cl)O)C1=O	CC1(C)CON(CC2=CC=C(C=C2Cl)O)C1=O	False	CC1(C)CON(Cc2ccc(O)cc2Cl)C1=O	CC1(C)CON(Cc2ccc(O)cc2Cl)C1=O	0
74	CLO_TP_M256	https://envipath.org/package/4a3cd0f4-4d2b-4f00-b3e6-a29e721f7038/compound/f50a24b2-00e7-4845-85f9-fe10931c1afb	CC1(C)CON(CC2=CC(=CC=C2Cl)O)C1=O	CC1(C)CON(CC2=CC(=CC=C2Cl)O)C1=O	False	CC1(C)CON(Cc2cc(O)ccc2Cl)C1=O	CC1(C)CON(Cc2cc(O)ccc2Cl)C1=O	0
75	CLO_TP_M256	https://envipath.org/package/4a3cd0f4-4d2b-4f00-b3e6-a29e721f7038/compound/f0d63048-76df-4462-825d-3e146df943e6	CC1(C)CON(CC2=CC=CC(=C2Cl)O)C1=O	CC1(C)CON(CC2=CC=CC(=C2Cl)O)C1=O	False	CC1(C)CON(Cc2cccc(O)c2Cl)C1=O	CC1(C)CON(Cc2cccc(O)c2Cl)C1=O	0
76	CLO_TP_M256	https://envipath.org/package/4a3cd0f4-4d2b-4f00-b3e6-a29e721f7038/compound/ed7653d5-a0aa-43bf-a697-56b4e0359e50	CC1(C)CON(CC2=C(C=CC=C2Cl)O)C1=O	CC1(C)CON(CC2=C(C=CC=C2Cl)O)C1=O	False	CC1(C)CON(Cc2c(O)cccc2Cl)C1=O	CC1(C)CON(Cc2c(O)cccc2Cl)C1=O	0
77	CLO_TP_M272	https://envipath.org/package/4a3cd0f4-4d2b-4f00-b3e6-a29e721f7038/compound/b5c0983d-4e76-4645-87e6-ec63bb3d9672	CC1(C)CON(CC2=C(C(=CC(=C2)O)O)Cl)C1=O	CC1(C)CON(CC2=C(C(=CC(=C2)O)O)Cl)C1=O	False	CC1(C)CON(Cc2cc(O)cc(O)c2Cl)C1=O	CC1(C)CON(Cc2cc(O)cc(O)c2Cl)C1=O	0
78	CLO_TP_M272	https://envipath.org/package/4a3cd0f4-4d2b-4f00-b3e6-a29e721f7038/compound/d61d62cb-a2fd-4d3c-b6a3-b7dad8a55ff6	CC1(C)CON(CC2=C(C(=CC=C2O)O)Cl)C1=O	CC1(C)CON(CC2=C(C(=CC=C2O)O)Cl)C1=O	False	CC1(C)CON(Cc2c(O)ccc(O)c2Cl)C1=O	CC1(C)CON(Cc2c(O)ccc(O)c2Cl)C1=O	0
79	CLO_TP_M272	https://envipath.org/package/4a3cd0f4-4d2b-4f00-b3e6-a29e721f7038/compound/4517d1a4-b62a-4c1a-93af-157f07151e8a	CC1(C)CON(CC2=C(C=C(C=C2Cl)O)O)C1=O	CC1(C)CON(CC2=C(C=C(C=C2Cl)O)O)C1=O	False	CC1(C)CON(Cc2c(O)cc(O)cc2Cl)C1=O	CC1(C)CON(Cc2c(O)cc(O)cc2Cl)C1=O	0