diff --git a/CD_masslist.csv b/CD_masslist.csv deleted file mode 100644 index ab4dd55..0000000 --- a/CD_masslist.csv +++ /dev/null @@ -1,49 +0,0 @@ -Name ID Formula MolWeight Structure -Compound_1 ['1231929-97-7', '1231929-97-7'] C27H32F2N8 506.2717994640001 RDKit 2D;; 37 41 0 0 0 0 0 0 0 0999 V2000; -9.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -8.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -7.5000 -2.5981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0; -6.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -5.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -6.0000 -5.1962 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0; -5.2500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -3.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -3.0000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -1.5000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -0.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 0.7500 -6.4952 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0; 1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 3.0000 -5.1962 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0; 3.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 3.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 3.7500 -1.2990 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0; 1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 1.5000 2.5981 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0; -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -1.7537 2.4138 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0; -3.1240 1.8037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -4.4231 2.5537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -2.9672 0.3119 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0; -4.0819 -0.6918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -5.5085 -0.2283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -3.7701 -2.1590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 0.7500 -3.8971 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0; -1.5000 -5.1962 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0; -3.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -7.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -8.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 1 2 1 0; 2 3 1 0; 3 4 1 0; 4 5 1 0; 5 6 1 0; 6 7 1 0; 7 8 1 0; 8 9 2 0; 9 10 1 0; 10 11 2 0; 11 12 1 0; 12 13 1 0; 13 14 2 0; 14 15 1 0; 15 16 2 0; 16 17 1 0; 16 18 1 0; 18 19 1 0; 19 20 2 0; 20 21 1 0; 21 22 1 0; 21 23 2 0; 23 24 1 0; 24 25 2 0; 25 26 1 0; 25 27 1 0; 27 28 1 0; 28 29 1 0; 28 30 1 0; 27 31 1 0; 31 32 2 0; 18 33 2 0; 11 34 1 0; 34 35 2 0; 6 36 1 0; 36 37 1 0; 37 3 1 0; 35 8 1 0; 33 13 1 0; 32 19 1 0; 31 23 1 0;M END -Compound_2 ['1952316-43-6', '1420477-60-6'] C26H23N7O2 465.1913229760001 RDKit 2D;; 35 39 0 0 0 0 0 0 0 0999 V2000; -7.7508 1.4425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -6.4517 0.6925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -5.1527 -0.0575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -3.8536 -0.8075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -2.5546 -0.0575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0; -3.8536 -2.3075 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0; -5.0672 -3.1891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -4.6036 -4.6157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -3.1036 -4.6157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -2.6401 -3.1891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -1.2135 -2.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -0.0000 -3.6073 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0; 1.2135 -2.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 2.6401 -3.1891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 2.9520 -4.6564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 4.3786 -5.1199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 5.4933 -4.1162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 6.9199 -4.5797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 8.0346 -3.5760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0; 7.2317 -6.0469 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0; 8.6583 -6.5105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 8.9702 -7.9777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 10.3968 -8.4412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 11.5115 -7.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 11.1996 -5.9703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 9.7730 -5.5068 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0; 5.1814 -2.6490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 3.7548 -2.1855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 3.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0; 0.7500 1.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0; -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -0.7500 -1.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0; 1 2 1 0; 2 3 3 0; 3 4 1 0; 4 5 2 0; 4 6 1 0; 6 7 1 0; 7 8 1 0; 8 9 1 0; 9 10 1 0; 10 11 1 0; 11 12 2 0; 12 13 1 0; 13 14 1 0; 14 15 2 0; 15 16 1 0; 16 17 2 0; 17 18 1 0; 18 19 2 0; 18 20 1 0; 20 21 1 0; 21 22 2 0; 22 23 1 0; 23 24 2 0; 24 25 1 0; 25 26 2 0; 17 27 1 0; 27 28 2 0; 13 29 2 0; 29 30 1 0; 30 31 1 0; 30 32 2 0; 32 33 1 0; 33 34 2 0; 34 35 1 0; 10 6 1 0; 35 11 1 0; 28 14 1 0; 35 29 1 0; 26 21 1 0;M END -Compound_3 ['1134152-28-5', '173334-57-1', '173334-58-2', '1327153-71-8'] C30H53N3O6 551.393436416 RDKit 2D;; 39 39 0 0 0 0 0 0 0 0999 V2000; 8.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 7.5000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0; 6.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 5.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 3.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0; 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -3.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -3.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -5.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -6.0000 -2.5981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0; -6.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -5.2500 -6.4952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0; -7.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -8.2500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -7.5000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -6.0000 -7.7942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0; -8.2500 -9.0933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0; -7.5000 -10.3923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -8.2500 -11.6913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -9.5490 -10.9413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -6.9510 -12.4413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -9.0000 -12.9904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -10.5000 -12.9904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0; -8.2500 -14.2894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0; -9.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -10.5000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -10.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -5.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 1.5000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0; 3.0000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 1 2 1 0; 2 3 1 0; 3 4 1 0; 4 5 1 0; 5 6 1 0; 6 7 1 0; 7 8 2 0; 8 9 1 0; 9 10 1 0; 10 11 1 0; 11 12 1 0; 12 13 1 0; 13 14 1 0; 13 15 1 0; 15 16 1 0; 15 17 1 0; 17 18 1 0; 18 19 1 0; 19 20 2 0; 19 21 1 0; 21 22 1 0; 22 23 1 0; 23 24 1 0; 23 25 1 0; 23 26 1 0; 26 27 1 0; 26 28 2 0; 18 29 1 0; 29 30 1 0; 29 31 1 0; 11 32 1 0; 32 33 1 0; 32 34 1 0; 9 35 2 0; 35 36 1 0; 36 37 2 0; 37 38 1 0; 38 39 1 0; 37 7 1 0;M END -Compound_4 ['1346616-97-4', '1185246-14-3', '103129-82-4', '103129-81-3', '88150-42-9', '88150-42-9'] C20H25ClN2O5 408.14519958 RDKit 2D;; 28 29 0 0 0 0 0 0 0 0999 V2000; 6.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 5.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 3.7500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0; 3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 3.7500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0; 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 0.7500 -3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0; 1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 0.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 1.5000 -7.7942 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0; -0.7500 -1.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0; -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -1.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -1.1155 3.5040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0; -3.0000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0; -3.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 1.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 3.0000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 3.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 3.0000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 1.5000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 0.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -0.2268 4.0171 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0; 1 2 1 0; 2 3 1 0; 3 4 1 0; 4 5 2 0; 4 6 1 0; 6 7 2 0; 7 8 1 0; 8 9 1 0; 9 10 1 0; 10 11 1 0; 11 12 1 0; 7 13 1 0; 13 14 1 0; 14 15 1 0; 14 16 2 0; 16 17 1 0; 17 18 2 0; 17 19 1 0; 19 20 1 0; 16 21 1 0; 21 22 1 0; 22 23 2 0; 23 24 1 0; 24 25 2 0; 25 26 1 0; 26 27 2 0; 27 28 1 0; 21 6 1 0; 27 22 1 0;M END -Compound_5 ['1332981-16-4', '1292296-11-7', '1292296-10-6', '1092540-50-5', '1132747-14-8', '1092540-51-6', '1092540-52-7', '1092540-56-1', '1292296-09-3', '1332981-14-2', '198904-31-3'] C38H52N6O7 704.3897480040001 RDKit 2D;; 51 53 0 0 0 0 0 0 0 0999 V2000; 1.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 0.7500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0; 1.5000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 3.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0; 0.7500 -1.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0; 1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 1.5000 -5.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0; -0.7500 -3.8971 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0; -1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -3.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -3.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -5.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -6.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -5.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -3.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -0.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -1.5000 -7.7942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0; 0.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 1.5000 -7.7942 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0; 0.7500 -9.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 1.5000 -10.3923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 0.7500 -11.6913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 1.5000 -12.9904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 3.0000 -12.9904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 3.7500 -14.2894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 3.0000 -15.5885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 3.7500 -16.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 5.2500 -16.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 6.0000 -15.5885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 5.2500 -14.2894 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0; 3.7500 -11.6913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 3.0000 -10.3923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 3.0000 -7.7942 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0; 3.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 3.0000 -5.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0; 5.2500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 6.0000 -7.7942 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0; 7.5000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 8.2500 -6.4952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0; 8.2500 -9.0933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0; 9.7500 -9.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 6.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 7.2990 -5.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 4.7010 -4.4462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 6.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 3.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 3.0000 -1.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 3.0000 -4.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 4.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 1 2 1 0; 2 3 1 0; 3 4 2 0; 3 5 1 0; 5 6 1 0; 6 7 1 0; 7 8 2 0; 7 9 1 0; 9 10 1 0; 10 11 1 0; 11 12 1 0; 12 13 2 0; 13 14 1 0; 14 15 2 0; 15 16 1 0; 16 17 2 0; 10 18 1 0; 18 19 1 0; 18 20 1 0; 20 21 1 0; 21 22 1 0; 22 23 1 0; 23 24 2 0; 24 25 1 0; 25 26 2 0; 26 27 1 0; 27 28 2 0; 28 29 1 0; 29 30 2 0; 30 31 1 0; 31 32 2 0; 26 33 1 0; 33 34 2 0; 21 35 1 0; 35 36 1 0; 36 37 2 0; 36 38 1 0; 38 39 1 0; 39 40 1 0; 40 41 2 0; 40 42 1 0; 42 43 1 0; 38 44 1 0; 44 45 1 0; 44 46 1 0; 44 47 1 0; 6 48 1 0; 48 49 1 0; 48 50 1 0; 48 51 1 0; 17 12 1 0; 34 23 1 0; 32 27 1 0;M END -Compound_6 ['63940-51-2', '105314-53-2', '83015-26-3', '1027094-45-6'] C17H21NO 255.162314292 RDKit 2D;; 19 20 0 0 0 0 0 0 0 0999 V2000; 7.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 6.0000 -5.1962 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0; 5.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 3.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 3.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 1.5000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0; 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 5.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 6.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 5.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 3.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 3.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 1 2 1 0; 2 3 1 0; 3 4 1 0; 4 5 1 0; 5 6 1 0; 6 7 1 0; 7 8 2 0; 8 9 1 0; 9 10 2 0; 10 11 1 0; 11 12 2 0; 12 13 1 0; 5 14 1 0; 14 15 2 0; 15 16 1 0; 16 17 2 0; 17 18 1 0; 18 19 2 0; 12 7 1 0; 19 14 1 0;M END -Compound_7 ['2070015-14-2', '1217612-80-0', '1329792-63-3', '1163294-17-4', '95233-18-4', '94015-53-9', '137732-39-9'] C22H19ClO3 366.102272148 RDKit 2D;; 26 29 0 0 0 0 0 0 0 0999 V2000; 1.5000 -5.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0; 0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 3.0000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0; 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -3.0000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0; -0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -3.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -3.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -3.0000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -3.7500 -9.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -5.2500 -9.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -6.0000 -10.3923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -5.2500 -11.6913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -6.0000 -12.9904 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0; -3.7500 -11.6913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -3.0000 -10.3923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -1.5000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -0.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 1 2 2 0; 2 3 1 0; 3 4 2 0; 3 5 1 0; 5 6 2 0; 6 7 1 0; 7 8 2 0; 8 9 1 0; 9 10 2 0; 10 11 1 0; 11 12 1 0; 11 13 2 0; 13 14 1 0; 14 15 1 0; 15 16 1 0; 16 17 1 0; 17 18 1 0; 18 19 2 0; 19 20 1 0; 20 21 2 0; 21 22 1 0; 21 23 1 0; 23 24 2 0; 17 25 1 0; 25 26 1 0; 13 2 1 0; 26 14 1 0; 10 5 1 0; 24 18 1 0;M END -Compound_8 ['1187594-09-7'] C16H17N7O2S 371.11644378400007 RDKit 2D;; 26 29 0 0 0 0 0 0 0 0999 V2000; -12.0689 -2.0693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -11.9904 -0.5713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -10.6538 0.1097 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0; -9.9729 -1.2269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0; -11.3348 1.4462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0; -9.3173 0.7906 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0; -7.8907 0.3271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -7.4272 1.7537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -7.8907 0.3271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -9.3580 0.0152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -10.7061 -0.6424 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0; -6.0006 1.2902 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0; -4.7871 2.1718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -3.5736 1.2902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -2.1470 1.7537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -1.8351 3.2209 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0; -0.4086 3.6844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 0.7062 2.6807 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0; 0.3943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 1.2760 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0; 0.3943 -1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -1.0323 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -1.0323 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -4.0371 -0.1364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -5.5371 -0.1364 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0; -8.8538 2.2172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 1 2 1 0; 2 3 1 0; 3 4 2 0; 3 5 2 0; 3 6 1 0; 6 7 1 0; 7 8 1 0; 8 9 1 0; 9 10 1 0; 10 11 3 0; 8 12 1 0; 12 13 1 0; 13 14 2 0; 14 15 1 0; 15 16 2 0; 16 17 1 0; 17 18 2 0; 18 19 1 0; 19 20 1 0; 20 21 1 0; 21 22 2 0; 22 23 1 0; 14 24 1 0; 24 25 2 0; 8 26 1 0; 26 6 1 0; 25 12 1 0; 23 15 1 0; 23 19 2 0;M END -Compound_9 ['51333-22-3', '51333-22-3', '51372-29-3', '51333-22-3', '51372-29-3', '51333-22-3', '51333-22-3', '1134189-63-1', '51333-22-3', '51333-22-3', '51333-22-3', '1105542-94-6', '51333-22-3', '51333-22-3', '51372-29-3', '51333-22-3', '51372-28-2', '51333-22-3', '51372-29-3', '51333-22-3', '51372-29-3', '51333-22-3'] C25H34O6 430.2355388079999 RDKit 2D;; 31 35 0 0 0 0 0 0 0 0999 V2000; -7.4687 -11.2013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -6.5870 -9.9877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -5.0952 -10.1445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -4.2135 -8.9310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -2.7135 -8.9310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0; -2.2500 -7.5044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -1.0365 -6.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 1.5000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0; -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -2.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -3.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -3.7500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0; -3.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -3.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -3.7894 -5.0852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -3.4635 -6.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -4.6771 -5.7411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -4.5937 -4.9483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0; -6.0474 -6.3512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -7.2609 -5.4695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0; -4.6771 -7.5044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0; 1 2 1 0; 2 3 1 0; 3 4 1 0; 4 5 1 0; 5 6 1 0; 6 7 1 0; 7 8 1 0; 8 9 1 0; 9 10 1 0; 10 11 1 0; 11 12 1 0; 12 13 2 0; 13 14 1 0; 14 15 2 0; 14 16 1 0; 16 17 2 0; 17 18 1 0; 18 19 1 0; 18 20 1 0; 20 21 1 0; 21 22 1 0; 21 23 1 0; 23 24 1 0; 24 25 1 0; 24 26 1 0; 26 27 1 0; 27 28 2 0; 27 29 1 0; 29 30 1 0; 26 31 1 0; 31 4 1 0; 26 6 1 0; 24 8 1 0; 20 9 1 0; 18 12 1 0;M END -Compound_10 ['2142650-45-9', '1997338-61-0', '1415906-04-5', '1589590-87-3', '1028977-37-8', '842133-18-0', '928672-86-0'] C24H25FO5S 444.1406731200001 RDKit 2D;; 31 34 0 0 0 0 0 0 0 0999 V2000; 3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -3.7500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0; -5.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -6.0000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -5.2500 3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0; -6.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -7.5000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0; -5.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -6.0000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0; -3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -3.0000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0; -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 1.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 0.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -0.7418 4.0539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -1.0537 5.5211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 0.2454 6.2711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 0.4022 7.7629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 1.7725 8.3730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 1.9293 9.8648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 0.7158 10.7465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 0.8726 12.2383 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0; -0.6546 10.1364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -0.8113 8.6446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 1.3601 5.2674 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0; 1 2 1 0; 2 3 2 0; 3 4 1 0; 4 5 2 0; 5 6 1 0; 6 7 1 0; 7 8 1 0; 8 9 1 0; 9 10 1 0; 8 11 1 0; 11 12 1 0; 11 13 1 0; 13 14 1 0; 13 15 1 0; 15 16 1 0; 5 17 1 0; 17 18 2 0; 18 19 1 0; 19 20 1 0; 20 21 2 0; 21 22 1 0; 22 23 2 0; 23 24 1 0; 24 25 2 0; 25 26 1 0; 26 27 2 0; 27 28 1 0; 27 29 1 0; 29 30 2 0; 23 31 1 0; 18 2 1 0; 31 20 1 0; 15 6 1 0; 30 24 1 0;M END -Compound_11 ['1632484-77-5', '1032900-25-6'] C28H36ClN5O3S 557.222738692 RDKit 2D;; 38 41 0 0 0 0 0 0 0 0999 V2000; 3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -1.5000 -2.5981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0; -3.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -3.7500 -1.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0; -5.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -6.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -7.5000 -2.5981 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0; -5.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -6.0000 -5.1962 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0; -5.2500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -3.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -3.0000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -3.7500 -9.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -5.2500 -9.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -6.0000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -7.5000 -7.7942 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0; -7.5000 -6.2942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0; -7.5000 -9.2942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0; -9.0000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -9.7500 -9.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -9.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -3.7500 -3.8971 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0; -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -3.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0; -3.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -5.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -3.0000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 1.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 3.0000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 3.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 3.0000 5.1962 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0; 1.5000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 0.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 1 2 1 0; 2 3 2 0; 3 4 1 0; 4 5 1 0; 5 6 1 0; 6 7 2 0; 7 8 1 0; 8 9 2 0; 9 10 1 0; 9 11 1 0; 11 12 1 0; 12 13 1 0; 13 14 2 0; 14 15 1 0; 15 16 2 0; 16 17 1 0; 17 18 2 0; 18 19 1 0; 19 20 2 0; 19 21 2 0; 19 22 1 0; 22 23 1 0; 22 24 1 0; 11 25 2 0; 4 26 2 0; 26 27 1 0; 27 28 1 0; 28 29 1 0; 28 30 1 0; 26 31 1 0; 31 32 2 0; 32 33 1 0; 33 34 1 0; 34 35 1 0; 35 36 1 0; 36 37 1 0; 37 38 1 0; 32 2 1 0; 38 33 1 0; 25 6 1 0; 18 13 1 0;M END -Compound_12 ['120202-69-9', '113665-84-2', '90055-48-4', '94188-84-8'] C16H16ClNO2S 321.059027432 RDKit 2D;; 21 23 0 0 0 0 0 0 0 0999 V2000; -6.9177 4.3013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -5.4912 4.7648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0; -4.3764 3.7611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -4.6883 2.2939 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0; -2.9499 4.2246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -2.6380 5.6918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -1.2114 6.1554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -0.8995 7.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -2.0143 8.6263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -3.4408 8.1628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -3.7527 6.6955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -5.1793 6.2320 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0; -1.8351 3.2209 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0; -0.4086 3.6844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 0.7062 2.6807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 0.3943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 1.2760 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0; 0.3943 -1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -1.0323 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -1.0323 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -2.1470 1.7537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 1 2 1 0; 2 3 1 0; 3 4 2 0; 3 5 1 0; 5 6 1 0; 6 7 2 0; 7 8 1 0; 8 9 2 0; 9 10 1 0; 10 11 2 0; 11 12 1 0; 5 13 1 0; 13 14 1 0; 14 15 1 0; 15 16 1 0; 16 17 1 0; 17 18 1 0; 18 19 2 0; 19 20 1 0; 20 21 1 0; 11 6 1 0; 21 13 1 0; 20 16 2 0;M END -Compound_13 ['1185076-41-8', '23593-75-1', '117829-71-7'] C22H17ClN2 344.10802622400007 RDKit 2D;; 25 28 0 0 0 0 0 0 0 0999 V2000; -1.3038 1.8724 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0; -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -1.5000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 1.5000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 1.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 0.2010 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 0.2010 4.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -1.0981 5.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -2.3971 4.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -2.3971 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -1.0981 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 2.7990 1.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 4.0981 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 5.3971 1.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 5.3971 0.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 4.0981 -0.4019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 2.7990 0.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 2.2500 3.8971 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0; 1.6399 5.2674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 2.7546 6.2711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 4.0537 5.5211 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0; 3.7418 4.0539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 1 2 1 0; 2 3 2 0; 3 4 1 0; 4 5 2 0; 5 6 1 0; 6 7 2 0; 7 8 1 0; 8 9 1 0; 9 10 2 0; 10 11 1 0; 11 12 2 0; 12 13 1 0; 13 14 2 0; 8 15 1 0; 15 16 2 0; 16 17 1 0; 17 18 2 0; 18 19 1 0; 19 20 2 0; 8 21 1 0; 21 22 1 0; 22 23 2 0; 23 24 1 0; 24 25 2 0; 7 2 1 0; 14 9 1 0; 20 15 1 0; 25 21 1 0;M END -Compound_14 ['1373321-04-0', '1408245-02-2', '1373321-04-0', '2133407-75-5', '1204219-80-6', '1373321-04-0', '2133407-75-5', '461432-26-8'] C21H25ClO6 408.1339662 RDKit 2D;; 28 30 0 0 0 0 0 0 0 0999 V2000; 5.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 3.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0; 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -3.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -3.0000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -3.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -3.0000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -1.5000 5.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0; -0.7500 6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 0.7500 6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 1.5000 5.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0; -1.5000 7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -0.7500 9.0933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0; -3.0000 7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -3.7500 9.0933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0; -3.7500 6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -5.2500 6.4952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0; -5.2500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -6.0000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -5.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -6.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0; -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 1 2 1 0; 2 3 1 0; 3 4 1 0; 4 5 2 0; 5 6 1 0; 6 7 2 0; 7 8 1 0; 8 9 1 0; 9 10 2 0; 10 11 1 0; 11 12 1 0; 12 13 1 0; 13 14 1 0; 14 15 1 0; 15 16 1 0; 14 17 1 0; 17 18 1 0; 17 19 1 0; 19 20 1 0; 19 21 1 0; 21 22 1 0; 11 23 2 0; 23 24 1 0; 24 25 2 0; 25 26 1 0; 7 27 1 0; 27 28 2 0; 28 4 1 0; 25 9 1 0; 21 12 1 0;M END -Compound_15 ['1132093-70-9', '302962-49-8', '302962-49-8'] C22H26ClN7O2S 487.15572175200003 RDKit 2D;; 33 36 0 0 0 0 0 0 0 0999 V2000; 3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 0.7500 -1.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0; -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -1.5000 -2.5981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0; -3.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -3.8817 -3.8116 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0; -5.3083 -3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -5.3083 -1.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -6.5218 -0.9664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -7.8921 -1.5765 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0; -6.3650 0.5254 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0; -7.5785 1.4071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -7.4217 2.8988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -6.0514 3.5090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -8.6353 3.7805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -10.0056 3.1704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -10.1624 1.6786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -8.9488 0.7970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -9.1056 -0.6948 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0; -3.8817 -1.3846 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0; -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -1.5000 2.5981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0; -0.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -1.5000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -3.0000 5.1962 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0; -3.7500 6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -3.0000 7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -3.7500 9.0933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0; -3.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -3.0000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 0.7500 1.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0; 1 2 1 0; 2 3 2 0; 3 4 1 0; 4 5 1 0; 5 6 1 0; 6 7 2 0; 7 8 1 0; 8 9 2 0; 9 10 1 0; 10 11 2 0; 10 12 1 0; 12 13 1 0; 13 14 2 0; 14 15 1 0; 14 16 1 0; 16 17 2 0; 17 18 1 0; 18 19 2 0; 19 20 1 0; 9 21 1 0; 4 22 2 0; 22 23 1 0; 23 24 1 0; 24 25 1 0; 25 26 1 0; 26 27 1 0; 27 28 1 0; 28 29 1 0; 29 30 1 0; 27 31 1 0; 31 32 1 0; 23 33 2 0; 33 2 1 0; 21 6 1 0; 32 24 1 0; 19 13 1 0;M END -Compound_16 ['2376035-92-4', '65928-58-7'] C20H25NO2 311.18852904000005 RDKit 2D;; 23 26 0 0 0 0 0 0 0 0999 V2000; 4.4998 -5.1699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 3.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 3.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 3.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -1.5000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0; -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 1.0365 -6.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 2.2500 -7.5044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 3.4635 -6.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 4.8980 -6.1842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0; 4.2135 -7.9218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 3.4635 -9.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 2.7135 -10.5199 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0; 1 2 1 0; 2 3 1 0; 3 4 1 0; 4 5 1 0; 5 6 2 0; 6 7 1 0; 7 8 1 0; 8 9 1 0; 9 10 2 0; 9 11 1 0; 11 12 2 0; 12 13 1 0; 13 14 1 0; 14 15 1 0; 15 16 1 0; 16 17 1 0; 17 18 1 0; 18 19 1 0; 19 20 1 0; 19 21 1 0; 21 22 1 0; 22 23 3 0; 16 2 1 0; 19 2 1 0; 15 5 1 0; 12 6 1 0;M END -Compound_17 ['1357289-37-2', '1357289-29-2', '1309560-49-3', '1830380-29-4', '1051375-16-6', '1051375-16-6'] C20H19F2N3O5 419.12927714799997 RDKit 2D;; 30 33 0 0 0 0 0 0 0 0999 V2000; 3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -1.5000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0; -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -1.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -0.7500 3.8971 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0; -1.5000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -0.7500 6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -1.5000 7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -3.0000 7.7942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0; -0.7500 9.0933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0; -1.5000 10.3923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -0.7500 11.6913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 0.7500 11.6913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 1.5000 12.9904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 0.7500 14.2894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 1.5000 15.5885 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0; -0.7500 14.2894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -1.5000 12.9904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -3.0000 12.9904 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0; 0.7500 6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 1.5000 7.7942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0; 1.5000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 3.0000 5.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0; 0.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 1.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 3.0000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0; 0.7500 1.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0; 1 2 1 0; 2 3 1 0; 3 4 1 0; 4 5 1 0; 5 6 1 0; 6 7 1 0; 7 8 1 0; 8 9 1 0; 9 10 2 0; 10 11 1 0; 11 12 2 0; 11 13 1 0; 13 14 1 0; 14 15 1 0; 15 16 2 0; 16 17 1 0; 17 18 2 0; 18 19 1 0; 18 20 1 0; 20 21 2 0; 21 22 1 0; 10 23 1 0; 23 24 2 0; 23 25 1 0; 25 26 1 0; 25 27 2 0; 27 28 1 0; 28 29 2 0; 28 30 1 0; 30 2 1 0; 30 6 1 0; 27 8 1 0; 21 15 1 0;M END -Compound_18 ['919514-01-5', '116539-60-7', '116817-13-1', '116539-58-3', '116539-59-4'] C18H19NOS 297.11873522800005 RDKit 2D;; 21 23 0 0 0 0 0 0 0 0999 V2000; -8.2500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -7.5000 -5.1962 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0; -6.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -5.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -3.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -3.0000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0; -1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -3.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -1.5082 -5.3529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -1.1963 -6.8202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -2.4954 -7.5702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -3.6101 -6.5665 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0; 1 2 1 0; 2 3 1 0; 3 4 1 0; 4 5 1 0; 5 6 1 0; 6 7 1 0; 7 8 2 0; 8 9 1 0; 9 10 2 0; 10 11 1 0; 11 12 2 0; 12 13 1 0; 13 14 2 0; 14 15 1 0; 15 16 2 0; 5 17 1 0; 17 18 2 0; 18 19 1 0; 19 20 2 0; 20 21 1 0; 16 7 1 0; 21 17 1 0; 16 11 1 0;M END -Compound_19 ['1261394-62-0', '1132642-95-5', '154801-74-8', '1246812-58-7', '154598-52-4', '177530-93-7', '154635-17-3'] C14H9ClF3NO2 315.027390868 RDKit 2D;; 21 23 0 0 0 0 0 0 0 0999 V2000; 1.5000 -5.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0; 0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 1.5000 -2.5981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0; 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -1.5000 2.5981 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0; -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -2.6491 -1.6339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -3.7981 -0.6697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -4.9472 0.2945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -6.4244 0.5549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -5.4602 1.7040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -2.6491 -3.5623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -3.7981 -4.5264 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0; -3.6132 -2.4132 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0; -1.6849 -4.7113 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0; -0.7500 -3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0; 1 2 2 0; 2 3 1 0; 3 4 1 0; 4 5 2 0; 5 6 1 0; 6 7 2 0; 7 8 1 0; 7 9 1 0; 9 10 2 0; 10 11 1 0; 11 12 1 0; 12 13 3 0; 13 14 1 0; 14 15 1 0; 15 16 1 0; 11 17 1 0; 17 18 1 0; 17 19 1 0; 17 20 1 0; 11 21 1 0; 21 2 1 0; 10 4 1 0; 16 14 1 0;M END -Compound_20 ['1093659-90-5', '1593542-96-1', '1376614-99-1', '947332-80-1', '1593543-00-0', '1478664-02-6', '1478664-18-4', '1593543-07-7', '1093659-89-2', '1093659-90-5', '438624-68-1', '163380-16-3', '1228746-78-8', '439081-02-4', '163222-33-1'] C24H21F2NO3 409.148949972 RDKit 2D;; 30 33 0 0 0 0 0 0 0 0999 V2000; -1.9979 -6.1334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0; -0.6989 -6.8834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 0.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 3.0000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0; 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -1.5000 2.5981 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0; -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 1.1382 -7.9441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 2.4373 -8.6941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 2.4373 -10.1941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 3.7363 -10.9441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 5.0353 -10.1941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 6.3344 -10.9441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0; 5.0353 -8.6941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 3.7363 -7.9441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -0.3107 -8.3323 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0; -1.0607 -9.6313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -2.5607 -9.6313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -3.3107 -10.9304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -2.5607 -12.2294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -3.3107 -13.5285 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0; -1.0607 -12.2294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -0.3107 -10.9304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 1 2 2 0; 2 3 1 0; 3 4 1 0; 4 5 1 0; 5 6 1 0; 6 7 1 0; 6 8 1 0; 8 9 2 0; 9 10 1 0; 10 11 2 0; 11 12 1 0; 11 13 1 0; 13 14 2 0; 3 15 1 0; 15 16 1 0; 16 17 2 0; 17 18 1 0; 18 19 2 0; 19 20 1 0; 19 21 1 0; 21 22 2 0; 15 23 1 0; 23 24 1 0; 24 25 2 0; 25 26 1 0; 26 27 2 0; 27 28 1 0; 27 29 1 0; 29 30 2 0; 23 2 1 0; 30 24 1 0; 14 8 1 0; 22 16 1 0;M END -Compound_21 ['548783-71-7', '139965-10-9', '139965-11-0', '83799-24-0', '83799-24-0', '138452-21-8', '1319714-86-7'] C32H39NO4 501.287908728 RDKit 2D;; 37 40 0 0 0 0 0 0 0 0999 V2000; 3.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 3.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 4.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 5.2500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0; 5.2500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0; 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -3.7500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0; -3.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -5.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -6.0000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -7.5000 2.5981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0; -8.2500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -9.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -10.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -12.0000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -12.0000 1.0981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0; -13.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -14.2500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -15.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -16.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -15.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -14.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -12.0000 4.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -10.7010 4.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -10.7010 6.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -12.0000 7.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -13.2990 6.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -13.2990 4.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -9.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -8.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 1 2 1 0; 2 3 1 0; 2 4 1 0; 4 5 2 0; 4 6 1 0; 2 7 1 0; 7 8 2 0; 8 9 1 0; 9 10 2 0; 10 11 1 0; 11 12 1 0; 11 13 1 0; 13 14 1 0; 14 15 1 0; 15 16 1 0; 16 17 1 0; 17 18 1 0; 18 19 1 0; 19 20 1 0; 20 21 1 0; 20 22 1 0; 22 23 2 0; 23 24 1 0; 24 25 2 0; 25 26 1 0; 26 27 2 0; 20 28 1 0; 28 29 2 0; 29 30 1 0; 30 31 2 0; 31 32 1 0; 32 33 2 0; 19 34 1 0; 34 35 1 0; 10 36 1 0; 36 37 2 0; 37 7 1 0; 35 16 1 0; 27 22 1 0; 33 28 1 0;M END -Compound_22 ['1346747-38-3', '1150659-35-0', '162359-55-9'] C19H33NO2 307.25112929600004 RDKit 2D;; 22 22 0 0 0 0 0 0 0 0999 V2000; 10.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 9.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 8.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 7.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 6.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 5.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -3.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -5.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -5.2500 -0.2010 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0; -6.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -7.5000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0; -5.2500 2.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -6.5490 3.5490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0; -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 1 2 1 0; 2 3 1 0; 3 4 1 0; 4 5 1 0; 5 6 1 0; 6 7 1 0; 7 8 1 0; 8 9 1 0; 9 10 2 0; 10 11 1 0; 11 12 2 0; 12 13 1 0; 13 14 1 0; 14 15 1 0; 15 16 1 0; 15 17 1 0; 17 18 1 0; 15 19 1 0; 19 20 1 0; 12 21 1 0; 21 22 2 0; 22 9 1 0;M END -Compound_23 ['1215071-04-7', '1190006-03-1', '58-93-5', '125727-50-6'] C7H8ClN3O4S2 296.9644754159999 RDKit 2D;; 17 18 0 0 0 0 0 0 0 0999 V2000; -2.2500 -6.4952 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0; -1.5000 -5.1962 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0; -2.7990 -4.4462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0; -0.2010 -5.9462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0; -0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 1.5000 -5.1962 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0; 1.5000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0; 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -0.7500 1.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0; -1.5000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0; -2.6491 -0.9642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0; -2.6491 0.9642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0; 1 2 1 0; 2 3 2 0; 2 4 2 0; 2 5 1 0; 5 6 2 0; 6 7 1 0; 7 8 2 0; 8 9 1 0; 9 10 2 0; 10 11 1 0; 8 12 1 0; 12 13 1 0; 13 14 1 0; 14 15 1 0; 15 16 2 0; 15 17 2 0; 10 5 1 0; 15 7 1 0;M END -Compound_24 ['1329496-43-6', '1242281-36-2', '1216883-23-6', '1185120-76-6', '138402-11-6', '138402-11-6'] C25H28N6O 428.23245951600006 RDKit 2D;; 32 36 0 0 0 0 0 0 0 0999 V2000; 1.4746 8.7232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 0.4709 7.6085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 0.9345 6.1819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -0.0692 5.0672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 0.3943 3.6406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -0.4874 2.4271 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0; 0.3943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 1.2760 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 0.3943 -1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -1.0323 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -1.0323 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 1.8209 1.6771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 3.0344 0.7954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0; 1.8209 3.1771 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0; 3.0344 4.0587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 4.4047 3.4486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 4.5615 1.9568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 5.9318 1.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 7.1454 2.2284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 8.5157 1.6183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 8.6725 0.1265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 10.0428 -0.4836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 11.2563 0.3981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 11.0995 1.8899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 9.7292 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 9.5724 3.9918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 8.2734 4.7418 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0; 8.5852 6.2090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0; 10.0770 6.3658 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0; 10.6871 4.9955 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0; 6.9886 3.7202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 5.6183 4.3303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 1 2 1 0; 2 3 1 0; 3 4 1 0; 4 5 1 0; 5 6 2 0; 6 7 1 0; 7 8 1 0; 8 9 1 0; 9 10 1 0; 10 11 1 0; 7 12 1 0; 12 13 2 0; 12 14 1 0; 14 15 1 0; 15 16 1 0; 16 17 2 0; 17 18 1 0; 18 19 2 0; 19 20 1 0; 20 21 2 0; 21 22 1 0; 22 23 2 0; 23 24 1 0; 24 25 2 0; 25 26 1 0; 26 27 1 0; 27 28 2 0; 28 29 1 0; 29 30 1 0; 19 31 1 0; 31 32 2 0; 14 5 1 0; 32 16 1 0; 11 7 1 0; 25 20 1 0; 30 26 2 0;M END -Compound_25 ['54048-10-1'] C22H28O2 324.208930136 RDKit 2D;; 24 27 0 0 0 0 0 0 0 0999 V2000; -4.9635 -9.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -4.2135 -7.9218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -3.4635 -6.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -4.9408 -6.3623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0; -2.2500 -7.5044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -1.0365 -6.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 1.5000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0; -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -3.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -3.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -3.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -4.4918 -5.3529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -5.3735 -4.1394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 1 2 3 0; 2 3 1 0; 3 4 1 0; 3 5 1 0; 5 6 1 0; 6 7 1 0; 7 8 1 0; 8 9 1 0; 9 10 1 0; 10 11 1 0; 11 12 2 0; 12 13 1 0; 13 14 2 0; 13 15 1 0; 15 16 1 0; 16 17 1 0; 17 18 1 0; 18 19 1 0; 19 20 2 0; 19 21 1 0; 21 22 1 0; 22 23 1 0; 23 24 1 0; 22 3 1 0; 22 7 1 0; 18 8 1 0; 17 11 1 0;M END -Compound_26 ['220991-20-8'] C15H13ClFNO2 293.061884556 RDKit 2D;; 20 21 0 0 0 0 0 0 0 0999 V2000; 3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -3.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0; -3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -5.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -6.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0; -6.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -5.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -3.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -3.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -1.5000 -2.5981 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0; -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -1.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -0.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 0.7500 3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0; -1.5000 5.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0; 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 1 2 1 0; 2 3 2 0; 3 4 1 0; 4 5 2 0; 5 6 1 0; 6 7 1 0; 7 8 2 0; 8 9 1 0; 8 10 1 0; 10 11 2 0; 11 12 1 0; 12 13 2 0; 13 14 1 0; 5 15 1 0; 15 16 1 0; 16 17 1 0; 17 18 2 0; 17 19 1 0; 15 20 2 0; 20 2 1 0; 13 7 1 0;M END -Compound_27 ['657-24-9'] C4H11N5 129.10144535199998 RDKit 2D;; 9 8 0 0 0 0 0 0 0 0999 V2000; 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 1.2990 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0; 2.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 1.2990 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 2.5981 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0; -0.0000 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0; -0.0000 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -1.2990 5.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0; 1.2990 5.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0; 1 2 1 0; 2 3 1 0; 2 4 1 0; 4 5 2 0; 4 6 1 0; 6 7 2 3; 7 8 1 0; 7 9 1 0;M END -Compound_28 ['1216678-68-0', '61364-37-2', '61337-87-9', '85650-52-8', '61337-67-5', '207516-99-2'] C17H19N3 265.157897608 RDKit 2D;; 20 23 0 0 0 0 0 0 0 0999 V2000; 4.9840 -5.5326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 3.8844 -4.5123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0; 4.2182 -3.0499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 3.1186 -2.0297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 1.6852 -2.4718 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0; 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 1.5000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0; 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -1.6852 -2.4718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -1.3515 -3.9342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -2.5908 -4.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -2.4787 -6.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -1.1273 -6.9258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 0.1121 -6.0808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 0.0000 -4.5850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 1.3515 -3.9342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 2.4510 -4.9544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 1 2 1 0; 2 3 1 0; 3 4 1 0; 4 5 1 0; 5 6 1 0; 6 7 2 0; 7 8 1 0; 8 9 2 0; 9 10 1 0; 10 11 2 0; 11 12 1 0; 12 13 1 0; 13 14 2 0; 14 15 1 0; 15 16 2 0; 16 17 1 0; 17 18 2 0; 18 19 1 0; 19 20 1 0; 20 2 1 0; 19 5 1 0; 11 6 1 0; 18 13 1 0;M END -Compound_29 ['2231764-75-1', '83919-23-7'] C27H30Cl2O6 520.1419440399999 RDKit 2D;; 35 39 0 0 0 0 0 0 0 0999 V2000; -2.2500 -9.0044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -2.2500 -7.5044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -1.0365 -6.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 1.5000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0; -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -1.6291 -1.1911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -2.0331 -1.8907 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0; -3.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -3.7500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0; -3.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -3.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -4.4854 -4.9873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -3.4635 -6.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -4.8338 -6.0126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0; -6.0474 -6.8943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -6.1584 -7.6837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0; -7.4177 -6.2842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -8.7167 -7.0342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -9.8314 -6.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -9.2213 -4.6602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -7.7296 -4.8170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0; -4.2135 -7.9218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -3.4635 -9.2208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0; -5.7135 -7.9218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -6.4635 -9.2208 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0; 1 2 1 0; 2 3 1 0; 3 4 1 0; 4 5 1 0; 5 6 1 0; 6 7 1 0; 7 8 1 0; 8 9 2 0; 9 10 1 0; 10 11 2 0; 10 12 1 0; 12 13 2 0; 13 14 1 0; 14 15 1 0; 14 16 1 0; 16 17 1 0; 16 18 1 0; 18 19 1 0; 18 20 1 0; 20 21 1 0; 21 22 1 0; 21 23 1 0; 23 24 1 0; 24 25 1 0; 25 26 2 0; 25 27 1 0; 27 28 2 0; 28 29 1 0; 29 30 2 0; 30 31 1 0; 23 32 1 0; 32 33 2 0; 32 34 1 0; 34 35 1 0; 23 2 1 0; 31 27 1 0; 21 4 1 0; 16 5 1 0; 14 8 1 0;M END -Compound_30 ['854601-70-0'] C34H53NO11 651.3618615159999 RDKit 2D;; 46 50 0 0 0 0 0 0 0 0999 V2000; 5.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 3.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 0.8000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0; 0.4000 -0.6928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -0.4000 -0.6928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -1.0365 -1.4266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 0.3338 -2.0367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 0.4906 -3.5285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -0.7229 -4.4102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -2.0932 -3.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -3.3067 -4.6817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0; -2.2500 -2.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -3.4635 -1.4266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0; -3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -3.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -5.2500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0; -6.0000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -7.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -8.2500 3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0; -9.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -10.5000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -12.0000 5.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0; -12.7500 6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -14.2500 6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -15.0000 7.7942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0; -16.5000 7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -17.2500 9.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -18.7500 9.0933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0; -19.5000 10.3923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -21.0000 10.3923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -21.7500 11.6913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0; -23.2500 11.6913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -24.0000 12.9904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -25.5000 12.9904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0; -26.2500 14.2894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -27.7500 14.2894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -28.5000 15.5885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0; -30.0000 15.5885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -3.0000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -1.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 0.0000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0; 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 1.2389 -0.8405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 1 2 2 0; 2 3 1 0; 3 4 1 0; 4 5 1 0; 5 6 1 0; 6 7 1 0; 7 8 1 0; 8 9 2 0; 9 10 1 0; 10 11 2 0; 11 12 1 0; 12 13 1 0; 12 14 2 0; 14 15 1 0; 15 16 1 0; 16 17 1 0; 17 18 1 0; 18 19 1 0; 19 20 1 0; 20 21 1 0; 21 22 1 0; 22 23 1 0; 23 24 1 0; 24 25 1 0; 25 26 1 0; 26 27 1 0; 27 28 1 0; 28 29 1 0; 29 30 1 0; 30 31 1 0; 31 32 1 0; 32 33 1 0; 33 34 1 0; 34 35 1 0; 35 36 1 0; 36 37 1 0; 37 38 1 0; 38 39 1 0; 39 40 1 0; 17 41 1 0; 41 42 1 0; 42 43 1 0; 43 44 1 0; 43 45 1 0; 45 46 1 0; 45 4 1 0; 16 7 1 0; 43 7 1 0; 14 8 1 0; 46 9 1 0;M END -Compound_31 ['1268356-17-7', '1215678-43-5', '641571-10-0', '641571-10-0', '1353151-22-0'] C28H22F3N7O 529.1837929840001 RDKit 2D;; 39 43 0 0 0 0 0 0 0 0999 V2000; 4.6740 -4.8322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 3.3037 -4.2221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 2.9918 -2.7549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 1.5000 -2.5981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0; 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 1.5000 2.5981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0; 3.0000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 3.7500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0; 3.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 5.2500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 6.0000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 5.2500 6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 6.0000 7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 3.7500 6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 3.0000 7.7942 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0; 1.5000 7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 0.7500 9.0933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0; -0.7500 9.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -1.5000 7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -0.7500 6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -1.5000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -3.0000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -3.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -3.0000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -1.5000 2.5981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0; -0.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 0.7500 6.4952 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0; 3.0000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -4.5000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0; -3.0000 1.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0; -3.0000 -1.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0; -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 0.8899 -3.9684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 2.0046 -4.9721 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0; 1 2 1 0; 2 3 2 0; 3 4 1 0; 4 5 1 0; 5 6 2 0; 6 7 1 0; 7 8 1 0; 8 9 1 0; 9 10 2 0; 9 11 1 0; 11 12 2 0; 12 13 1 0; 13 14 2 0; 14 15 1 0; 14 16 1 0; 16 17 1 0; 17 18 1 0; 18 19 2 0; 19 20 1 0; 20 21 2 0; 21 22 1 0; 22 23 1 0; 23 24 2 0; 24 25 1 0; 25 26 2 0; 26 27 1 0; 27 28 2 0; 22 29 2 0; 16 30 2 0; 7 31 2 0; 31 32 1 0; 32 33 1 0; 33 34 1 0; 33 35 1 0; 33 36 1 0; 32 37 2 0; 4 38 1 0; 38 39 2 0; 39 2 1 0; 37 5 1 0; 30 11 1 0; 29 18 1 0; 28 23 1 0;M END -Compound_32 ['786686-79-1', '1093380-13-2', '132539-06-1'] C17H20N4S 312.14086764 RDKit 2D;; 22 25 0 0 0 0 0 0 0 0999 V2000; 2.3281 -7.6907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 1.6772 -6.3393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 0.2013 -6.0714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 0.0000 -4.5850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 1.3515 -3.9342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 2.3880 -5.0184 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0; 1.6852 -2.4718 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0; 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -1.6852 -2.4718 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0; -1.3515 -3.9342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -2.5242 -4.8694 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0; -3.9205 -4.3214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -5.0933 -5.2566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -4.8697 -6.7399 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0; -6.0424 -7.6751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -3.4734 -7.2879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -2.3006 -6.3527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 1 2 1 0; 2 3 2 0; 3 4 1 0; 4 5 2 0; 5 6 1 0; 5 7 1 0; 7 8 1 0; 8 9 2 0; 9 10 1 0; 10 11 2 0; 11 12 1 0; 12 13 2 0; 13 14 1 0; 14 15 2 0; 15 16 1 0; 16 17 1 0; 17 18 1 0; 18 19 1 0; 19 20 1 0; 19 21 1 0; 21 22 1 0; 6 2 1 0; 13 8 1 0; 22 16 1 0; 15 4 1 0;M END -Compound_33 ['934293-92-2', '1261395-28-1', '922731-03-1', '922731-01-9', '934293-91-1', '119141-89-8', '119141-88-7', '119141-88-7', '326602-80-6', '73590-58-6', '119141-88-7', '73590-58-6', '161796-78-7', '119141-88-7', '668985-31-7'] C17H19N3O3S 345.11471246800005 RDKit 2D;; 24 26 0 0 0 0 0 0 0 0999 V2000; 3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 3.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0; 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -2.9672 0.3119 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0; -3.1240 1.8037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -4.4231 2.5537 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0; -5.7221 1.8037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0; -4.4231 4.0537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -5.7221 4.8037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -5.7221 6.3037 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0; -7.0211 7.0537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -8.3202 6.3037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -9.6192 7.0537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -8.3202 4.8037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -9.6192 4.0537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0; -9.6192 2.5537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -7.0211 4.0537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -7.0211 2.5537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -1.7537 2.4138 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0; -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 1 2 1 0; 2 3 1 0; 3 4 2 0; 4 5 1 0; 5 6 2 0; 6 7 1 0; 7 8 2 0; 8 9 1 0; 9 10 2 0; 9 11 1 0; 11 12 1 0; 12 13 2 0; 13 14 1 0; 14 15 2 0; 15 16 1 0; 15 17 1 0; 17 18 1 0; 18 19 1 0; 17 20 2 0; 20 21 1 0; 8 22 1 0; 22 23 1 0; 23 24 2 0; 24 3 1 0; 23 6 1 0; 20 12 1 0;M END -Compound_34 ['111466-61-6', '111466-62-7', '111466-63-8', '111466-61-6', '1356930-46-5', '111466-62-7', '1620409-08-6', '111466-63-8', '1225451-00-2', '111466-63-8', '104872-28-8', '104872-27-7', '111466-61-6', '111466-62-7', '111466-63-8', '130193-42-9', '111466-62-7', '96829-58-2', '104872-04-0'] C29H53NO5 495.39237379599996 RDKit 2D;; 35 35 0 0 0 0 0 0 0 0999 V2000; 16.0607 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 14.5607 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 13.8107 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 12.3107 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 11.5607 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 10.0607 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 9.3107 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 7.8107 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 7.0607 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 5.5607 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 4.8107 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 3.3107 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 2.5607 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 1.0607 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -0.0000 -1.0607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0; -1.0607 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -2.5607 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0; 0.0000 1.0607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 0.0000 2.5607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 1.2990 3.3107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 1.2990 4.8107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 2.5981 5.5607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 2.5981 7.0607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 3.8971 7.8107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 2.5607 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0; 3.3107 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 4.8107 -3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0; 2.5607 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 3.3107 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 2.5607 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 3.3107 -9.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 1.0607 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 1.0607 -5.1962 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0; 0.3107 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -1.1893 -6.4952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0; 1 2 1 0; 2 3 1 0; 3 4 1 0; 4 5 1 0; 5 6 1 0; 6 7 1 0; 7 8 1 0; 8 9 1 0; 9 10 1 0; 10 11 1 0; 11 12 1 0; 12 13 1 0; 13 14 1 0; 14 15 1 0; 15 16 1 0; 16 17 2 0; 16 18 1 0; 18 19 1 0; 19 20 1 0; 20 21 1 0; 21 22 1 0; 22 23 1 0; 23 24 1 0; 12 25 1 0; 25 26 1 0; 26 27 2 0; 26 28 1 0; 28 29 1 0; 29 30 1 0; 30 31 1 0; 30 32 1 0; 28 33 1 0; 33 34 1 0; 34 35 2 0; 18 14 1 0;M END -Compound_35 ['404950-80-7', '404950-80-7'] C21H23N3O2 349.179026976 RDKit 2D;; 26 28 0 0 0 0 0 0 0 0999 V2000; -0.0000 -5.1073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -0.0000 -3.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 1.2135 -2.7256 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0; 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -1.2135 -2.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -2.6401 -3.1891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -2.9520 -4.6564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -4.3786 -5.1199 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0; -4.6904 -6.5871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -6.1170 -7.0506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -7.2317 -6.0469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -8.6583 -6.5105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -8.9702 -7.9777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -10.3968 -8.4412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -11.5115 -7.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -12.9381 -7.9010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -13.2499 -9.3683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0; -14.0528 -6.8974 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0; -15.4794 -7.3609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0; -7.8555 -8.9814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -6.4289 -8.5179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 1 2 1 0; 2 3 1 0; 3 4 1 0; 4 5 2 0; 5 6 1 0; 6 7 2 0; 7 8 1 0; 8 9 2 0; 9 10 1 0; 10 11 1 0; 11 12 1 0; 12 13 1 0; 13 14 1 0; 14 15 1 0; 15 16 2 0; 16 17 1 0; 17 18 2 0; 18 19 1 0; 19 20 2 3; 20 21 1 0; 21 22 2 0; 21 23 1 0; 23 24 1 0; 18 25 1 0; 25 26 2 0; 10 2 2 0; 26 15 1 0; 9 4 1 0;M END -Compound_36 ['357166-30-4', '182009-04-7', '137281-23-3', '1006872-74-7'] C20H21N5O6 427.14918339199994 RDKit 2D;; 31 33 0 0 0 0 0 0 0 0999 V2000; -0.0967 5.1517 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0; -0.4086 3.6844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 0.7062 2.6807 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0; 0.3943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 1.2760 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0; 0.3943 -1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -1.0323 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -2.2458 -1.6317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -2.0890 -3.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -3.3025 -4.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -4.6729 -3.3950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -5.8864 -4.2767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -5.7296 -5.7685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -6.9431 -6.6502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -6.7863 -8.1420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0; -8.3134 -6.0401 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0; -9.5270 -6.9217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -10.8973 -6.3116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -12.1108 -7.1933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -13.4811 -6.5832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -13.6379 -5.0914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0; -14.6947 -7.4649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0; -9.3702 -8.4135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -7.9999 -9.0236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0; -10.5837 -9.2952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0; -4.3593 -6.3786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -3.1458 -5.4969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -1.0323 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -2.1470 1.7537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -3.5736 1.2902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0; -1.8351 3.2209 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0; 1 2 1 0; 2 3 2 0; 3 4 1 0; 4 5 1 0; 5 6 1 0; 6 7 2 0; 7 8 1 0; 8 9 1 0; 9 10 1 0; 10 11 2 0; 11 12 1 0; 12 13 2 0; 13 14 1 0; 14 15 2 0; 14 16 1 0; 16 17 1 0; 17 18 1 0; 18 19 1 0; 19 20 1 0; 20 21 2 0; 20 22 1 0; 17 23 1 0; 23 24 2 0; 23 25 1 0; 13 26 1 0; 26 27 2 0; 7 28 1 0; 28 29 1 0; 29 30 2 0; 29 31 1 0; 31 2 1 0; 28 4 2 0; 27 10 1 0;M END -Compound_37 ['1259828-75-5', '959687-65-1', '959687-66-2', '1134163-31-7', '1134163-29-3', '111025-46-8', '105355-27-9', '105390-47-4'] C19H20N2O3S 356.1194635 RDKit 2D;; 25 27 0 0 0 0 0 0 0 0999 V2000; 3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -3.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -5.2500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0; -6.0000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -5.2500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -6.0000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -7.5000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -8.2500 6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -7.5000 7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -8.1101 9.1645 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0; -6.9954 10.1682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -7.1522 11.6600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0; -5.6963 9.4182 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0; -6.0082 7.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -5.0045 6.8363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0; -8.2500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -7.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -0.7500 1.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0; 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 1 2 1 0; 2 3 1 0; 3 4 2 0; 4 5 1 0; 5 6 2 0; 6 7 1 0; 7 8 1 0; 8 9 1 0; 9 10 1 0; 10 11 2 0; 11 12 1 0; 12 13 2 0; 13 14 1 0; 14 15 1 0; 15 16 1 0; 16 17 1 0; 17 18 2 0; 17 19 1 0; 19 20 1 0; 20 21 2 0; 13 22 1 0; 22 23 2 0; 6 24 1 0; 24 25 2 0; 25 3 1 0; 23 10 1 0; 20 15 1 0;M END -Compound_38 ['1031703-35-1', '111974-69-7', '111974-72-2'] C21H25N3O2S 383.16674804 RDKit 2D;; 27 30 0 0 0 0 0 0 0 0999 V2000; 7.7172 -13.9953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0; 7.9408 -12.5121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 6.7681 -11.5768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 6.9916 -10.0936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0; 5.8189 -9.1584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 6.0424 -7.6751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 4.8697 -6.7399 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0; 3.4734 -7.2879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 2.3006 -6.3527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 2.5242 -4.8694 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0; 1.3515 -3.9342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 1.6852 -2.4718 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0; 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -1.6852 -2.4718 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0; -1.3515 -3.9342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -2.5908 -4.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -2.4787 -6.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -1.1273 -6.9258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 0.1121 -6.0808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 0.0000 -4.5850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 3.9205 -4.3214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 5.0933 -5.2566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 1 2 1 0; 2 3 1 0; 3 4 1 0; 4 5 1 0; 5 6 1 0; 6 7 1 0; 7 8 1 0; 8 9 1 0; 9 10 1 0; 10 11 1 0; 11 12 2 0; 12 13 1 0; 13 14 2 0; 14 15 1 0; 15 16 2 0; 16 17 1 0; 17 18 2 0; 18 19 1 0; 19 20 1 0; 20 21 2 0; 21 22 1 0; 22 23 2 0; 23 24 1 0; 24 25 2 0; 10 26 1 0; 26 27 1 0; 27 7 1 0; 25 11 1 0; 18 13 1 0; 25 20 1 0;M END -Compound_39 ['2126178-55-8', '1255386-16-3', '755037-03-7', '835621-08-4'] C21H15ClF4N4O3 482.07688090000005 RDKit 2D;; 33 35 0 0 0 0 0 0 0 0999 V2000; 5.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 3.7500 -1.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0; 3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 3.7500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0; 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -1.5000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0; -3.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -5.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -6.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -7.5000 -2.5981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0; -8.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -7.5000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0; -9.7500 -1.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0; -10.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -9.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -10.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -12.0000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -12.7500 3.8971 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0; -12.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -14.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -15.7500 1.2990 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0; -14.2500 -0.2010 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0; -14.2500 2.7990 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0; -12.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -5.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -6.0000 -5.1962 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0; -3.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 0.7500 1.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0; 1 2 1 0; 2 3 1 0; 3 4 2 0; 3 5 1 0; 5 6 2 0; 6 7 1 0; 7 8 1 0; 8 9 1 0; 9 10 2 0; 10 11 1 0; 11 12 2 0; 12 13 1 0; 13 14 1 0; 14 15 2 0; 14 16 1 0; 16 17 1 0; 17 18 2 0; 18 19 1 0; 19 20 2 0; 20 21 1 0; 20 22 1 0; 22 23 1 0; 23 24 1 0; 23 25 1 0; 23 26 1 0; 22 27 2 0; 12 28 1 0; 28 29 1 0; 28 30 2 0; 7 31 2 0; 31 32 1 0; 32 33 2 0; 33 5 1 0; 30 9 1 0; 27 17 1 0;M END -Compound_40 ['572924-54-0', '572924-54-0', '572924-54-0', '572924-54-0', '572924-54-0', '572924-54-0', '572924-54-0', '572924-54-0', '572924-54-0', '572924-54-0', '572924-54-0', '572924-54-0', '572924-54-0', '572924-54-0', '572924-54-0', '572924-54-0', '572924-54-0', '572924-54-0', '572924-54-0', '572924-54-0', '572924-54-0', '572924-54-0'] C53H84NO14P 989.562942998 RDKit 2D;; 69 72 0 0 0 0 0 0 0 0999 V2000; 9.2437 -7.3954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 8.4244 -8.6519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0; 6.9266 -8.5707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 6.8454 -7.0729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 6.4441 -5.6276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 7.4700 -4.4677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 7.3617 -2.9716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 6.0120 -2.3173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 5.9037 -0.8212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 4.7704 -3.1591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 5.2059 -2.3878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0; 5.7415 -4.3023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0; 3.5763 -2.2513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 4.3496 -0.9660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0; 2.2149 -1.6215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 2.6939 -0.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0; 0.7500 -1.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0; 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -2.2149 -1.6215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -2.6939 -0.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0; -3.5763 -2.2513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0; -4.7704 -3.1591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -5.8020 -2.0701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -5.3747 -0.6323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -7.2609 -2.4189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -8.2924 -1.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -7.8651 0.1079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -8.8966 1.1969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -10.3555 0.8480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -11.3870 1.9370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0; -10.9597 3.3749 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0; -12.3976 3.8022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -9.5219 2.9475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -10.5324 4.8127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0; -10.7828 -0.5898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -12.2417 -0.9387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0; -12.6690 -2.3765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -9.7513 -1.6788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -5.7415 -4.3023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -6.4441 -5.6276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -7.8376 -5.0724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0; -6.8454 -7.0729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -8.3257 -6.8303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -6.9266 -8.5707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -6.6840 -10.0510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -8.1293 -10.4523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -6.1287 -11.4444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -7.4540 -12.1470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0; -5.2870 -12.6860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -6.4302 -13.6570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0; -6.1609 -15.1327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -4.1980 -13.7175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -5.1057 -14.9117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0; -2.9127 -14.4908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -3.5425 -15.8522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -1.4912 -14.9698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 0.0000 -15.1320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 0.0000 -16.6320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 1.4912 -14.9698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 2.9127 -14.4908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 4.1980 -13.7175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 5.2870 -12.6860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 6.1287 -11.4444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 6.6840 -10.0510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 8.1293 -10.4523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 1 2 1 0; 2 3 1 0; 3 4 1 0; 4 5 1 0; 5 6 1 0; 6 7 1 0; 7 8 1 0; 8 9 1 0; 8 10 1 0; 10 11 1 0; 10 12 1 0; 10 13 1 0; 13 14 2 0; 13 15 1 0; 15 16 2 0; 15 17 1 0; 17 18 1 0; 18 19 1 0; 19 20 1 0; 20 21 1 0; 21 22 1 0; 22 23 1 0; 23 24 2 0; 23 25 1 0; 25 26 1 0; 26 27 1 0; 27 28 1 0; 27 29 1 0; 29 30 1 0; 30 31 1 0; 31 32 1 0; 32 33 1 0; 33 34 1 0; 34 35 1 0; 35 36 1 0; 35 37 1 0; 35 38 2 0; 33 39 1 0; 39 40 1 0; 40 41 1 0; 39 42 1 0; 26 43 1 0; 43 44 1 0; 44 45 2 0; 44 46 1 0; 46 47 1 0; 46 48 1 0; 48 49 2 0; 49 50 1 0; 49 51 1 0; 51 52 1 0; 51 53 1 0; 53 54 1 0; 54 55 1 0; 53 56 1 0; 56 57 2 0; 56 58 1 0; 58 59 1 0; 58 60 1 0; 60 61 1 0; 61 62 1 0; 61 63 1 0; 63 64 2 0; 64 65 1 0; 65 66 2 0; 66 67 1 0; 67 68 2 0; 68 69 1 0; 68 3 1 0; 12 5 1 0; 22 17 1 0; 42 30 1 0;M END -Compound_41 ['415973-05-6', '194930-04-6', '123441-03-2', '105601-20-5'] C14H22N2O2 250.168127944 RDKit 2D;; 18 18 0 0 0 0 0 0 0 0999 V2000; 7.5000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 6.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 5.2500 -1.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0; 6.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 3.0000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0; 3.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0; 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -1.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -0.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -3.0000 2.5981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0; -3.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -3.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 1 2 1 0; 2 3 1 0; 3 4 1 0; 3 5 1 0; 5 6 2 0; 5 7 1 0; 7 8 1 0; 8 9 2 0; 9 10 1 0; 10 11 2 0; 11 12 1 0; 12 13 1 0; 13 14 1 0; 13 15 1 0; 15 16 1 0; 15 17 1 0; 12 18 2 0; 18 8 1 0;M END -Compound_42 ['1242184-42-4', '1094100-06-7', '147098-20-2', '1094100-06-7', '1584149-34-7', '1007912-86-8', '887407-48-9', '1242184-42-4', '287714-41-4'] C22H28FN3O6S 481.1682848359999 RDKit 2D;; 33 34 0 0 0 0 0 0 0 0999 V2000; 3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 3.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 0.7500 -1.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0; -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -1.5000 -2.5981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0; -3.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -0.7500 -3.8971 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0; -0.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 0.5490 -3.1471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0; -2.0490 -4.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0; -1.5000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0; -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -1.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -0.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -1.5000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -3.0000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -3.7500 6.4952 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0; -3.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -3.0000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 1.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 3.0000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 3.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 3.0000 5.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0; 5.2500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 6.0000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 5.2500 6.4952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0; 7.5000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 8.2500 6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 7.5000 7.7942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0; 9.7500 6.4952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0; 1 2 1 0; 2 3 1 0; 2 4 1 0; 4 5 2 0; 5 6 1 0; 6 7 1 0; 7 8 1 0; 7 9 1 0; 9 10 1 0; 9 11 2 0; 9 12 2 0; 6 13 2 0; 13 14 1 0; 14 15 1 0; 15 16 2 0; 16 17 1 0; 17 18 2 0; 18 19 1 0; 18 20 1 0; 20 21 2 0; 14 22 2 0; 22 23 1 0; 23 24 2 3; 24 25 1 0; 25 26 1 0; 25 27 1 0; 27 28 1 0; 28 29 1 0; 28 30 1 0; 30 31 1 0; 31 32 2 0; 31 33 1 0; 22 4 1 0; 21 15 1 0;M END -Compound_43 ['960226-55-5', '629652-72-8', '171596-28-4', '171596-27-3', '171596-29-5', '1242099-07-5', '171488-03-2'] C22H19N3O4 389.13755608799994 RDKit 2D;; 29 34 0 0 0 0 0 0 0 0999 V2000; -5.6381 -7.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -4.2677 -6.9294 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0; -3.0542 -7.8111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -1.6839 -7.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -0.4704 -8.0826 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0; -1.5271 -5.7092 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0; -2.7406 -4.8275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -2.5838 -3.3357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -1.2135 -2.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -0.0000 -3.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 1.2135 -2.7256 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0; 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -0.1568 -5.0991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 1.0567 -5.9808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 2.4271 -5.3707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 3.6406 -6.2523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 3.4838 -7.7441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 2.1135 -8.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 0.8999 -7.4725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 2.2703 -9.8460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0; 3.7375 -10.1579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 4.4875 -8.8588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0; -4.1110 -5.4376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -5.3245 -4.5559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0; 1 2 1 0; 2 3 1 0; 3 4 1 0; 4 5 2 0; 4 6 1 0; 6 7 1 0; 7 8 1 0; 8 9 1 0; 9 10 2 0; 10 11 1 0; 11 12 1 0; 12 13 2 0; 13 14 1 0; 14 15 2 0; 15 16 1 0; 16 17 2 0; 10 18 1 0; 18 19 1 0; 19 20 2 0; 20 21 1 0; 21 22 2 0; 22 23 1 0; 23 24 2 0; 23 25 1 0; 25 26 1 0; 26 27 1 0; 7 28 1 0; 28 29 2 0; 28 2 1 0; 18 6 1 0; 24 19 1 0; 17 9 1 0; 27 22 1 0; 17 12 1 0;M END -Compound_44 ['91161-71-6', '91161-71-6', '78628-81-6'] C21H25N 291.1986998 RDKit 2D;; 22 23 0 0 0 0 0 0 0 0999 V2000; -5.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -3.7500 -3.8971 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0; -3.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -3.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -3.0000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -3.7500 -9.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -4.5000 -10.3923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -5.2500 -11.6913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -3.9510 -12.4413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -6.5490 -10.9413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -6.0000 -12.9904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -3.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 1 2 1 0; 2 3 1 0; 3 4 1 0; 4 5 2 3; 5 6 1 0; 6 7 3 0; 7 8 1 0; 8 9 1 0; 8 10 1 0; 8 11 1 0; 2 12 1 0; 12 13 1 0; 13 14 2 0; 14 15 1 0; 15 16 2 0; 16 17 1 0; 17 18 2 0; 18 19 1 0; 19 20 2 0; 20 21 1 0; 21 22 2 0; 22 13 1 0; 22 17 1 0;M END -Compound_45 ['2056269-94-2', '2096989-55-6', '2096989-56-7', '1265911-55-4', '274693-27-5'] C23H28F2N6O4S 522.186080816 RDKit 2D;; 36 40 0 0 0 0 0 0 0 0999 V2000; -3.4408 8.1628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -3.7527 6.6955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -2.6380 5.6918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -2.9499 4.2246 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0; -1.8351 3.2209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -0.4086 3.6844 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0; 0.7062 2.6807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 2.1328 3.1443 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0; 2.4446 4.6115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 1.9811 6.0381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 3.4483 5.7262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 4.8749 6.1897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 5.9896 5.1860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 7.4162 5.6496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 7.7281 7.1168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 9.1547 7.5803 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0; 6.6134 8.1205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 6.9252 9.5877 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0; 5.1868 7.6570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 0.3943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 1.2760 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0; 0.3943 -1.2135 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0; -1.0323 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0; -2.2458 -1.6317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -2.2458 -3.1317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -3.6724 -3.5952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -4.1359 -5.0218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0; -5.6031 -5.3337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -6.0667 -6.7602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -7.5339 -7.0721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0; -4.5541 -2.3817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -6.0541 -2.3817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0; -3.6724 -1.1682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -4.1359 0.2584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0; -1.0323 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -2.1470 1.7537 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0; 1 2 1 0; 2 3 1 0; 3 4 1 0; 4 5 1 0; 5 6 2 0; 6 7 1 0; 7 8 1 0; 8 9 1 0; 9 10 1 0; 10 11 1 0; 11 12 1 0; 12 13 2 0; 13 14 1 0; 14 15 2 0; 15 16 1 0; 15 17 1 0; 17 18 1 0; 17 19 2 0; 7 20 2 0; 20 21 1 0; 21 22 2 0; 22 23 1 0; 23 24 1 0; 24 25 1 0; 25 26 1 0; 26 27 1 0; 27 28 1 0; 28 29 1 0; 29 30 1 0; 26 31 1 0; 31 32 1 0; 31 33 1 0; 33 34 1 0; 23 35 1 0; 35 36 2 0; 36 5 1 0; 11 9 1 0; 19 12 1 0; 35 20 1 0; 33 24 1 0;M END -Compound_46 ['1089736-72-0', '1331908-02-1', '1089736-73-1', '137862-87-4', '137862-53-4', '137863-60-6', '943333-68-4'] C24H29N5O3 435.227039788 RDKit 2D;; 32 34 0 0 0 0 0 0 0 0999 V2000; 3.0000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 3.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 3.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 3.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 3.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 1.5000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0; 3.7500 -1.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0; 3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -3.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -5.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -6.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -5.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -3.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -1.5082 -2.7549 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0; -1.1963 -4.2221 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0; -2.4954 -4.9721 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0; -3.6101 -3.9684 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0; -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 5.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 6.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 5.2500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0; 7.5000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0; 6.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 7.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 5.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 1 2 1 0; 2 3 1 0; 3 4 1 0; 4 5 1 0; 5 6 2 0; 5 7 1 0; 7 8 1 0; 8 9 1 0; 9 10 2 0; 10 11 1 0; 11 12 2 0; 12 13 1 0; 13 14 2 0; 14 15 1 0; 15 16 2 0; 16 17 1 0; 17 18 2 0; 18 19 1 0; 19 20 1 0; 20 21 2 0; 21 22 1 0; 22 23 1 0; 12 24 1 0; 24 25 2 0; 7 26 1 0; 26 27 1 0; 27 28 2 0; 27 29 1 0; 26 30 1 0; 30 31 1 0; 30 32 1 0; 25 9 1 0; 18 13 1 0; 23 19 2 0;M END -Compound_47 ['1217546-82-1', '1044741-01-6', '1133208-42-0', '274901-16-5', '274901-16-5', '1044676-63-2', '274901-16-5', '1036959-27-9', '274901-16-5'] C17H25N3O2 303.19467704 RDKit 2D;; 22 25 0 0 0 0 0 0 0 0999 V2000; -2.7492 -4.4225 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0; -1.7455 -5.5373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -0.7418 -6.6520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -1.0537 -8.1192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 0.2454 -8.8692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 1.3601 -7.8655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 0.7500 -6.4952 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0; 1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 3.0000 -5.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0; 0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 1.5000 -2.5981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0; 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 1.7010 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 3.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 4.5000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0; 2.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 2.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 1 2 3 0; 2 3 1 0; 3 4 1 0; 4 5 1 0; 5 6 1 0; 6 7 1 0; 7 8 1 0; 8 9 2 0; 8 10 1 0; 10 11 1 0; 11 12 1 0; 12 13 1 0; 13 14 1 0; 14 15 1 0; 15 16 1 0; 16 17 1 0; 17 18 1 0; 18 19 1 0; 18 20 1 0; 18 21 1 0; 16 22 1 0; 7 3 1 0; 21 12 1 0; 22 12 1 0; 20 14 1 0;M END -Compound_48 ['1132749-48-4', '149647-78-9', '1227736-21-1'] C14H20N2O3 264.1473925 RDKit 2D;; 19 19 0 0 0 0 0 0 0 0999 V2000; 12.7500 -3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0; 12.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 10.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 9.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 8.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 7.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 6.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 5.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 3.0000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0; 3.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0; 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0; 12.7500 -6.4952 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0; 14.2500 -6.4952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0; 1 2 2 0; 2 3 1 0; 3 4 1 0; 4 5 1 0; 5 6 1 0; 6 7 1 0; 7 8 1 0; 8 9 1 0; 9 10 2 0; 9 11 1 0; 11 12 1 0; 12 13 2 0; 13 14 1 0; 14 15 2 0; 15 16 1 0; 16 17 2 0; 2 18 1 0; 18 19 1 0; 17 12 1 0;M END diff --git a/inclusion_list_neg.csv b/inclusion_list_neg.csv deleted file mode 100644 index a85169b..0000000 --- a/inclusion_list_neg.csv +++ /dev/null @@ -1,49 +0,0 @@ -Mass [m/z],Formula [M],Formula type,Species,CS [z],Polarity,Start [min],End [min],(N)CE,(N)CE type,MSX ID,Comment -505.26452386400007, , , , ,Negative, , ,15,NCE, ,Compound_1 -464.1840473760001, , , , ,Negative, , ,15,NCE, ,Compound_2 -550.386160816, , , , ,Negative, , ,15,NCE, ,Compound_3 -407.13792398, , , , ,Negative, , ,15,NCE, ,Compound_4 -703.3824724040002, , , , ,Negative, , ,15,NCE, ,Compound_5 -254.15503869199998, , , , ,Negative, , ,55,NCE, ,Compound_6 -365.094996548, , , , ,Negative, , ,15,NCE, ,Compound_7 -370.10916818400005, , , , ,Negative, , ,15,NCE, ,Compound_8 -429.2282632079999, , , , ,Negative, , ,15,NCE, ,Compound_9 -443.1333975200001, , , , ,Negative, , ,15,NCE, ,Compound_10 -556.215463092, , , , ,Negative, , ,15,NCE, ,Compound_11 -320.051751832, , , , ,Negative, , ,30,NCE, ,Compound_12 -343.10075062400006, , , , ,Negative, , ,20,NCE, ,Compound_13 -407.12669059999996, , , , ,Negative, , ,15,NCE, ,Compound_14 -486.148446152, , , , ,Negative, , ,15,NCE, ,Compound_15 -310.18125344000003, , , , ,Negative, , ,30,NCE, ,Compound_16 -418.12200154799996, , , , ,Negative, , ,15,NCE, ,Compound_17 -296.11145962800003, , , , ,Negative, , ,40,NCE, ,Compound_18 -314.020115268, , , , ,Negative, , ,30,NCE, ,Compound_19 -408.141674372, , , , ,Negative, , ,15,NCE, ,Compound_20 -500.280633128, , , , ,Negative, , ,15,NCE, ,Compound_21 -306.24385369600003, , , , ,Negative, , ,35,NCE, ,Compound_22 -295.9571998159999, , , , ,Negative, , ,40,NCE, ,Compound_23 -427.22518391600005, , , , ,Negative, , ,15,NCE, ,Compound_24 -323.201654536, , , , ,Negative, , ,25,NCE, ,Compound_25 -292.054608956, , , , ,Negative, , ,40,NCE, ,Compound_26 -128.09416975199997, , , , ,Negative, , ,105,NCE, ,Compound_27 -264.15062200799997, , , , ,Negative, , ,50,NCE, ,Compound_28 -519.1346684399999, , , , ,Negative, , ,15,NCE, ,Compound_29 -650.3545859159999, , , , ,Negative, , ,15,NCE, ,Compound_30 -528.1765173840001, , , , ,Negative, , ,15,NCE, ,Compound_31 -311.13359204, , , , ,Negative, , ,30,NCE, ,Compound_32 -344.10743686800004, , , , ,Negative, , ,20,NCE, ,Compound_33 -494.38509819599994, , , , ,Negative, , ,15,NCE, ,Compound_34 -348.171751376, , , , ,Negative, , ,15,NCE, ,Compound_35 -426.1419077919999, , , , ,Negative, , ,15,NCE, ,Compound_36 -355.1121879, , , , ,Negative, , ,15,NCE, ,Compound_37 -382.15947244, , , , ,Negative, , ,15,NCE, ,Compound_38 -481.06960530000003, , , , ,Negative, , ,15,NCE, ,Compound_39 -988.5556673980001, , , , ,Negative, , ,15,NCE, ,Compound_40 -249.16085234399998, , , , ,Negative, , ,55,NCE, ,Compound_41 -480.16100923599987, , , , ,Negative, , ,15,NCE, ,Compound_42 -388.1302804879999, , , , ,Negative, , ,15,NCE, ,Compound_43 -290.1914242, , , , ,Negative, , ,40,NCE, ,Compound_44 -521.178805216, , , , ,Negative, , ,15,NCE, ,Compound_45 -434.219764188, , , , ,Negative, , ,15,NCE, ,Compound_46 -302.18740144, , , , ,Negative, , ,35,NCE, ,Compound_47 -263.1401169, , , , ,Negative, , ,50,NCE, ,Compound_48 diff --git a/inclusion_list_pos.csv b/inclusion_list_pos.csv deleted file mode 100644 index dccb575..0000000 --- a/inclusion_list_pos.csv +++ /dev/null @@ -1,49 +0,0 @@ -Mass [m/z],Formula [M],Formula type,Species,CS [z],Polarity,Start [min],End [min],(N)CE,(N)CE type,MSX ID,Comment -507.2790750640001, , , , ,Positive, , ,15,NCE, ,Compound_1 -466.1985985760001, , , , ,Positive, , ,15,NCE, ,Compound_2 -552.4007120159999, , , , ,Positive, , ,15,NCE, ,Compound_3 -409.15247518, , , , ,Positive, , ,15,NCE, ,Compound_4 -705.3970236040001, , , , ,Positive, , ,15,NCE, ,Compound_5 -256.169589892, , , , ,Positive, , ,55,NCE, ,Compound_6 -367.109547748, , , , ,Positive, , ,15,NCE, ,Compound_7 -372.1237193840001, , , , ,Positive, , ,15,NCE, ,Compound_8 -431.2428144079999, , , , ,Positive, , ,15,NCE, ,Compound_9 -445.1479487200001, , , , ,Positive, , ,15,NCE, ,Compound_10 -558.230014292, , , , ,Positive, , ,15,NCE, ,Compound_11 -322.066303032, , , , ,Positive, , ,30,NCE, ,Compound_12 -345.1153018240001, , , , ,Positive, , ,20,NCE, ,Compound_13 -409.1412418, , , , ,Positive, , ,15,NCE, ,Compound_14 -488.16299735200005, , , , ,Positive, , ,15,NCE, ,Compound_15 -312.19580464000006, , , , ,Positive, , ,30,NCE, ,Compound_16 -420.136552748, , , , ,Positive, , ,15,NCE, ,Compound_17 -298.12601082800006, , , , ,Positive, , ,40,NCE, ,Compound_18 -316.034666468, , , , ,Positive, , ,30,NCE, ,Compound_19 -410.15622557200004, , , , ,Positive, , ,15,NCE, ,Compound_20 -502.295184328, , , , ,Positive, , ,15,NCE, ,Compound_21 -308.25840489600006, , , , ,Positive, , ,35,NCE, ,Compound_22 -297.9717510159999, , , , ,Positive, , ,40,NCE, ,Compound_23 -429.2397351160001, , , , ,Positive, , ,15,NCE, ,Compound_24 -325.216205736, , , , ,Positive, , ,25,NCE, ,Compound_25 -294.069160156, , , , ,Positive, , ,40,NCE, ,Compound_26 -130.108720952, , , , ,Positive, , ,105,NCE, ,Compound_27 -266.165173208, , , , ,Positive, , ,50,NCE, ,Compound_28 -521.1492196399998, , , , ,Positive, , ,15,NCE, ,Compound_29 -652.3691371159998, , , , ,Positive, , ,15,NCE, ,Compound_30 -530.191068584, , , , ,Positive, , ,15,NCE, ,Compound_31 -313.14814324, , , , ,Positive, , ,30,NCE, ,Compound_32 -346.12198806800006, , , , ,Positive, , ,20,NCE, ,Compound_33 -496.399649396, , , , ,Positive, , ,15,NCE, ,Compound_34 -350.186302576, , , , ,Positive, , ,15,NCE, ,Compound_35 -428.15645899199995, , , , ,Positive, , ,15,NCE, ,Compound_36 -357.1267391, , , , ,Positive, , ,15,NCE, ,Compound_37 -384.17402364000003, , , , ,Positive, , ,15,NCE, ,Compound_38 -483.08415650000006, , , , ,Positive, , ,15,NCE, ,Compound_39 -990.570218598, , , , ,Positive, , ,15,NCE, ,Compound_40 -251.175403544, , , , ,Positive, , ,55,NCE, ,Compound_41 -482.1755604359999, , , , ,Positive, , ,15,NCE, ,Compound_42 -390.14483168799995, , , , ,Positive, , ,15,NCE, ,Compound_43 -292.2059754, , , , ,Positive, , ,40,NCE, ,Compound_44 -523.1933564159999, , , , ,Positive, , ,15,NCE, ,Compound_45 -436.234315388, , , , ,Positive, , ,15,NCE, ,Compound_46 -304.20195264, , , , ,Positive, , ,35,NCE, ,Compound_47 -265.15466810000004, , , , ,Positive, , ,50,NCE, ,Compound_48 diff --git a/overview.csv b/overview.csv deleted file mode 100644 index 132baac..0000000 --- a/overview.csv +++ /dev/null @@ -1,49 +0,0 @@ -SMILES,Name,CAS,Formula,MolWeight,InchiKey -CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CC1,Compound_1,"['1231929-97-7', '1231929-97-7']",C27H32F2N8,506.2717994640001,UZWDCWONPYILKI-UHFFFAOYSA-N -CC#CC(=O)N1CCCC1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(N)nccn12,Compound_2,"['1952316-43-6', '1420477-60-6']",C26H23N7O2,465.1913229760001,WDENQIQQYWYTPO-UHFFFAOYSA-N -COCCCOc1cc(CC(CC(N)C(O)CC(C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)ccc1OC,Compound_3,"['1134152-28-5', '173334-57-1', '173334-58-2', '1327153-71-8']",C30H53N3O6,551.393436416,UXOWGYHJODZGMF-UHFFFAOYSA-N -CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)C1c1ccccc1Cl,Compound_4,"['1346616-97-4', '1185246-14-3', '103129-82-4', '103129-81-3', '88150-42-9', '88150-42-9']",C20H25ClN2O5,408.14519958,HTIQEAQVCYTUBX-UHFFFAOYSA-N -COC(=O)NC(C(=O)NC(Cc1ccccc1)C(O)CN(Cc1ccc(-c2ccccn2)cc1)NC(=O)C(NC(=O)OC)C(C)(C)C)C(C)(C)C,Compound_5,"['1332981-16-4', '1292296-11-7', '1292296-10-6', '1092540-50-5', '1132747-14-8', '1092540-51-6', '1092540-52-7', '1092540-56-1', '1292296-09-3', '1332981-14-2', '198904-31-3']",C38H52N6O7,704.3897480040001,AXRYRYVKAWYZBR-UHFFFAOYSA-N -CNCCC(Oc1ccccc1C)c1ccccc1,Compound_6,"['63940-51-2', '105314-53-2', '83015-26-3', '1027094-45-6']",C17H21NO,255.162314292,VHGCDTVCOLNTBX-UHFFFAOYSA-N -O=C1C(=O)c2ccccc2C(O)=C1C1CCC(c2ccc(Cl)cc2)CC1,Compound_7,"['2070015-14-2', '1217612-80-0', '1329792-63-3', '1163294-17-4', '95233-18-4', '94015-53-9', '137732-39-9']",C22H19ClO3,366.102272148,BSJMWHQBCZFXBR-UHFFFAOYSA-N -CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3ncnc4[nH]ccc34)cn2)C1,Compound_8,['1187594-09-7'],C16H17N7O2S,371.11644378400007,XUZMWHLSFXCVMG-UHFFFAOYSA-N -CCCC1OC2CC3C4CCC5=CC(=O)C=CC5(C)C4C(O)CC3(C)C2(C(=O)CO)O1,Compound_9,"['51333-22-3', '51333-22-3', '51372-29-3', '51333-22-3', '51372-29-3', '51333-22-3', '51333-22-3', '1134189-63-1', '51333-22-3', '51333-22-3', '51333-22-3', '1105542-94-6', '51333-22-3', '51333-22-3', '51372-29-3', '51333-22-3', '51372-28-2', '51333-22-3', '51372-29-3', '51333-22-3', '51372-29-3', '51333-22-3']",C25H34O6,430.2355388079999,VOVIALXJUBGFJZ-UHFFFAOYSA-N -Cc1ccc(C2OC(CO)C(O)C(O)C2O)cc1Cc1ccc(-c2ccc(F)cc2)s1,Compound_10,"['2142650-45-9', '1997338-61-0', '1415906-04-5', '1589590-87-3', '1028977-37-8', '842133-18-0', '928672-86-0']",C24H25FO5S,444.1406731200001,XTNGUQKDFGDXSJ-UHFFFAOYSA-N -Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCNCC1,Compound_11,"['1632484-77-5', '1032900-25-6']",C28H36ClN5O3S,557.222738692,VERWOWGGCGHDQE-UHFFFAOYSA-N -COC(=O)C(c1ccccc1Cl)N1CCc2sccc2C1,Compound_12,"['120202-69-9', '113665-84-2', '90055-48-4', '94188-84-8']",C16H16ClNO2S,321.059027432,GKTWGGQPFAXNFI-UHFFFAOYSA-N -Clc1ccccc1C(c1ccccc1)(c1ccccc1)n1ccnc1,Compound_13,"['1185076-41-8', '23593-75-1', '117829-71-7']",C22H17ClN2,344.10802622400007,VNFPBHJOKIVQEB-UHFFFAOYSA-N -CCOc1ccc(Cc2cc(C3OC(CO)C(O)C(O)C3O)ccc2Cl)cc1,Compound_14,"['1373321-04-0', '1408245-02-2', '1373321-04-0', '2133407-75-5', '1204219-80-6', '1373321-04-0', '2133407-75-5', '461432-26-8']",C21H25ClO6,408.1339662,JVHXJTBJCFBINQ-UHFFFAOYSA-N -Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1,Compound_15,"['1132093-70-9', '302962-49-8', '302962-49-8']",C22H26ClN7O2S,487.15572175200003,ZBNZXTGUTAYRHI-UHFFFAOYSA-N -CC12CCC3=C4CCC(=O)C=C4CCC3C1CCC2(O)CC#N,Compound_16,"['2376035-92-4', '65928-58-7']",C20H25NO2,311.18852904000005,AZFLJNIPTRTECV-UHFFFAOYSA-N -CC1CCOC2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N12,Compound_17,"['1357289-37-2', '1357289-29-2', '1309560-49-3', '1830380-29-4', '1051375-16-6', '1051375-16-6']",C20H19F2N3O5,419.12927714799997,RHWKPHLQXYSBKR-UHFFFAOYSA-N -CNCCC(Oc1cccc2ccccc12)c1cccs1,Compound_18,"['919514-01-5', '116539-60-7', '116817-13-1', '116539-58-3', '116539-59-4']",C18H19NOS,297.11873522800005,ZEUITGRIYCTCEM-UHFFFAOYSA-N -O=C1Nc2ccc(Cl)cc2C(C#CC2CC2)(C(F)(F)F)O1,Compound_19,"['1261394-62-0', '1132642-95-5', '154801-74-8', '1246812-58-7', '154598-52-4', '177530-93-7', '154635-17-3']",C14H9ClF3NO2,315.027390868,XPOQHMRABVBWPR-UHFFFAOYSA-N -O=C1C(CCC(O)c2ccc(F)cc2)C(c2ccc(O)cc2)N1c1ccc(F)cc1,Compound_20,"['1093659-90-5', '1593542-96-1', '1376614-99-1', '947332-80-1', '1593543-00-0', '1478664-02-6', '1478664-18-4', '1593543-07-7', '1093659-89-2', '1093659-90-5', '438624-68-1', '163380-16-3', '1228746-78-8', '439081-02-4', '163222-33-1']",C24H21F2NO3,409.148949972,OLNTVTPDXPETLC-UHFFFAOYSA-N -CC(C)(C(=O)O)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1,Compound_21,"['548783-71-7', '139965-10-9', '139965-11-0', '83799-24-0', '83799-24-0', '138452-21-8', '1319714-86-7']",C32H39NO4,501.287908728,RWTNPBWLLIMQHL-UHFFFAOYSA-N -CCCCCCCCc1ccc(CCC(N)(CO)CO)cc1,Compound_22,"['1346747-38-3', '1150659-35-0', '162359-55-9']",C19H33NO2,307.25112929600004,KKGQTZUTZRNORY-UHFFFAOYSA-N -NS(=O)(=O)c1cc2c(cc1Cl)NCNS2(=O)=O,Compound_23,"['1215071-04-7', '1190006-03-1', '58-93-5', '125727-50-6']",C7H8ClN3O4S2,296.9644754159999,JZUFKLXOESDKRF-UHFFFAOYSA-N -CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,Compound_24,"['1329496-43-6', '1242281-36-2', '1216883-23-6', '1185120-76-6', '138402-11-6', '138402-11-6']",C25H28N6O,428.23245951600006,YOSHYTLCDANDAN-UHFFFAOYSA-N -C#CC1(O)CCC2C3CCC4=CC(=O)CCC4C3C(=C)CC21CC,Compound_25,['54048-10-1'],C22H28O2,324.208930136,GCKFUYQCUCGESZ-UHFFFAOYSA-N -Cc1ccc(Nc2c(F)cccc2Cl)c(CC(=O)O)c1,Compound_26,['220991-20-8'],C15H13ClFNO2,293.061884556,KHPKQFYUPIUARC-UHFFFAOYSA-N -CN(C)C(=N)N=C(N)N,Compound_27,['657-24-9'],C4H11N5,129.10144535199998,XZWYZXLIPXDOLR-UHFFFAOYSA-N -CN1CCN2c3ncccc3Cc3ccccc3C2C1,Compound_28,"['1216678-68-0', '61364-37-2', '61337-87-9', '85650-52-8', '61337-67-5', '207516-99-2']",C17H19N3,265.157897608,RONZAEMNMFQXRA-UHFFFAOYSA-N -CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(Cl)C(O)CC2(C)C1(OC(=O)c1ccco1)C(=O)CCl,Compound_29,"['2231764-75-1', '83919-23-7']",C27H30Cl2O6,520.1419440399999,WOFMFGQZHJDGCX-UHFFFAOYSA-N -C=CCN1CCC23c4c5ccc(O)c4OC2C(OCCOCCOCCOCCOCCOCCOCCOC)CCC3(O)C1C5,Compound_30,['854601-70-0'],C34H53NO11,651.3618615159999,XNKCCCKFOQNXKV-UHFFFAOYSA-N -Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1,Compound_31,"['1268356-17-7', '1215678-43-5', '641571-10-0', '641571-10-0', '1353151-22-0']",C28H22F3N7O,529.1837929840001,HHZIURLSWUIHRB-UHFFFAOYSA-N -Cc1cc2c(s1)Nc1ccccc1N=C2N1CCN(C)CC1,Compound_32,"['786686-79-1', '1093380-13-2', '132539-06-1']",C17H20N4S,312.14086764,KVWDHTXUZHCGIO-UHFFFAOYSA-N -COc1ccc2nc(S(=O)Cc3ncc(C)c(OC)c3C)[nH]c2c1,Compound_33,"['934293-92-2', '1261395-28-1', '922731-03-1', '922731-01-9', '934293-91-1', '119141-89-8', '119141-88-7', '119141-88-7', '326602-80-6', '73590-58-6', '119141-88-7', '73590-58-6', '161796-78-7', '119141-88-7', '668985-31-7']",C17H19N3O3S,345.11471246800005,SUBDBMMJDZJVOS-UHFFFAOYSA-N -CCCCCCCCCCCC(CC1OC(=O)C1CCCCCC)OC(=O)C(CC(C)C)NC=O,Compound_34,"['111466-61-6', '111466-62-7', '111466-63-8', '111466-61-6', '1356930-46-5', '111466-62-7', '1620409-08-6', '111466-63-8', '1225451-00-2', '111466-63-8', '104872-28-8', '104872-27-7', '111466-61-6', '111466-62-7', '111466-63-8', '130193-42-9', '111466-62-7', '96829-58-2', '104872-04-0']",C29H53NO5,495.39237379599996,AHLBNYSZXLDEJQ-UHFFFAOYSA-N -Cc1[nH]c2ccccc2c1CCNCc1ccc(C=CC(=O)NO)cc1,Compound_35,"['404950-80-7', '404950-80-7']",C21H23N3O2,349.179026976,FPOHNWQLNRZRFC-UHFFFAOYSA-N -Nc1nc2[nH]cc(CCc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)c2c(=O)[nH]1,Compound_36,"['357166-30-4', '182009-04-7', '137281-23-3', '1006872-74-7']",C20H21N5O6,427.14918339199994,WBXPDJSOTKVWSJ-UHFFFAOYSA-N -CCc1ccc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)nc1,Compound_37,"['1259828-75-5', '959687-65-1', '959687-66-2', '1134163-31-7', '1134163-29-3', '111025-46-8', '105355-27-9', '105390-47-4']",C19H20N2O3S,356.1194635,HYAFETHFCAUJAY-UHFFFAOYSA-N -OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1,Compound_38,"['1031703-35-1', '111974-69-7', '111974-72-2']",C21H25N3O2S,383.16674804,URKOMYMAXPYINW-UHFFFAOYSA-N -CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1,Compound_39,"['2126178-55-8', '1255386-16-3', '755037-03-7', '835621-08-4']",C21H15ClF4N4O3,482.07688090000005,FNHKPVJBJVTLMP-UHFFFAOYSA-N -COC1CC2CCC(C)C(O)(O2)C(=O)C(=O)N2CCCCC2C(=O)OC(C(C)CC2CCC(OP(C)(C)=O)C(OC)C2)CC(=O)C(C)C=C(C)C(O)C(OC)C(=O)C(C)CC(C)C=CC=CC=C1C,Compound_40,"['572924-54-0', '572924-54-0', '572924-54-0', '572924-54-0', '572924-54-0', '572924-54-0', '572924-54-0', '572924-54-0', '572924-54-0', '572924-54-0', '572924-54-0', '572924-54-0', '572924-54-0', '572924-54-0', '572924-54-0', '572924-54-0', '572924-54-0', '572924-54-0', '572924-54-0', '572924-54-0', '572924-54-0', '572924-54-0']",C53H84NO14P,989.562942998,BUROJSBIWGDYCN-UHFFFAOYSA-N -CCN(C)C(=O)Oc1cccc(C(C)N(C)C)c1,Compound_41,"['415973-05-6', '194930-04-6', '123441-03-2', '105601-20-5']",C14H22N2O2,250.168127944,XSVMFMHYUFZWBK-UHFFFAOYSA-N -CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1C=CC(O)CC(O)CC(=O)O,Compound_42,"['1242184-42-4', '1094100-06-7', '147098-20-2', '1094100-06-7', '1584149-34-7', '1007912-86-8', '887407-48-9', '1242184-42-4', '287714-41-4']",C22H28FN3O6S,481.1682848359999,BPRHUIZQVSMCRT-UHFFFAOYSA-N -CN1CC(=O)N2C(Cc3c([nH]c4ccccc34)C2c2ccc3c(c2)OCO3)C1=O,Compound_43,"['960226-55-5', '629652-72-8', '171596-28-4', '171596-27-3', '171596-29-5', '1242099-07-5', '171488-03-2']",C22H19N3O4,389.13755608799994,WOXKDUGGOYFFRN-UHFFFAOYSA-N -CN(CC=CC#CC(C)(C)C)Cc1cccc2ccccc12,Compound_44,"['91161-71-6', '91161-71-6', '78628-81-6']",C21H25N,291.1986998,DOMXUEMWDBAQBQ-UHFFFAOYSA-N -CCCSc1nc(NC2CC2c2ccc(F)c(F)c2)c2nnn(C3CC(OCCO)C(O)C3O)c2n1,Compound_45,"['2056269-94-2', '2096989-55-6', '2096989-56-7', '1265911-55-4', '274693-27-5']",C23H28F2N6O4S,522.186080816,OEKWJQXRCDYSHL-UHFFFAOYSA-N -CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)C(C(=O)O)C(C)C,Compound_46,"['1089736-72-0', '1331908-02-1', '1089736-73-1', '137862-87-4', '137862-53-4', '137863-60-6', '943333-68-4']",C24H29N5O3,435.227039788,ACWBQPMHZXGDFX-UHFFFAOYSA-N -N#CC1CCCN1C(=O)CNC12CC3CC(CC(O)(C3)C1)C2,Compound_47,"['1217546-82-1', '1044741-01-6', '1133208-42-0', '274901-16-5', '274901-16-5', '1044676-63-2', '274901-16-5', '1036959-27-9', '274901-16-5']",C17H25N3O2,303.19467704,SYOKIDBDQMKNDQ-UHFFFAOYSA-N -O=C(CCCCCCC(=O)Nc1ccccc1)NO,Compound_48,"['1132749-48-4', '149647-78-9', '1227736-21-1']",C14H20N2O3,264.1473925,WAEXFXRVDQXREF-UHFFFAOYSA-N diff --git a/smiles.txt b/smiles.txt index f3d0bee..7207c5e 100644 --- a/smiles.txt +++ b/smiles.txt @@ -1,48 +1,76 @@ -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#CC(=O)N1CCCC1C2=NC(=C3N2C=CN=C3N)C4=CC=C(C=C4)C(=O)NC5=CC=CC=N5 -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 -CCOC(=O)C1=C(NC(=C(C1C2=CC=CC=C2Cl)C(=O)OC)C)COCCN -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 -CC1=CC=CC=C1OC(CCNC)C2=CC=CC=C2 -C1CC(CCC1C2=CC=C(C=C2)Cl)C3=C(C4=CC=CC=C4C(=O)C3=O)O -CCS(=O)(=O)N1CC(C1)(CC#N)N2C=C(C=N2)C3=C4C=CNC4=NC=N3 -CCCC1OC2CC3C4CCC5=CC(=O)C=CC5(C4C(CC3(C2(O1)C(=O)CO)C)O)C -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=C1C2CCNCC2)OC(C)C)NC3=NC=C(C(=N3)NC4=CC=CC=C4S(=O)(=O)C(C)C)Cl -COC(=O)C(C1=CC=CC=C1Cl)N2CCC3=C(C2)C=CS3 -C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3Cl)N4C=CN=C4 -CCOC1=CC=C(C=C1)CC2=C(C=CC(=C2)C3C(C(C(C(O3)CO)O)O)O)Cl -CC1=C(C(=CC=C1)Cl)NC(=O)C2=CN=C(S2)NC3=CC(=NC(=N3)C)N4CCN(CC4)CCO -CC12CCC3=C4CCC(=O)C=C4CCC3C1CCC2(CC#N)O -CC1CCOC2N1C(=O)C3=C(C(=O)C(=CN3C2)C(=O)NCC4=C(C=C(C=C4)F)F)O -CNCCC(C1=CC=CS1)OC2=CC=CC3=CC=CC=C32 -C1CC1C#CC2(C3=C(C=CC(=C3)Cl)NC(=O)O2)C(F)(F)F -C1=CC(=CC=C1C2C(C(=O)N2C3=CC=C(C=C3)F)CCC(C4=CC=C(C=C4)F)O)O -CC(C)(C1=CC=C(C=C1)C(CCCN2CCC(CC2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O)O)C(=O)O -CCCCCCCCC1=CC=C(C=C1)CCC(CO)(CO)N -C1NC2=CC(=C(C=C2S(=O)(=O)N1)S(=O)(=O)N)Cl -CCCCC1=NC2(CCCC2)C(=O)N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5 -CCC12CC(=C)C3C(C1CCC2(C#C)O)CCC4=CC(=O)CCC34 -CC1=CC(=C(C=C1)NC2=C(C=CC=C2Cl)F)CC(=O)O -CN(C)C(=N)N=C(N)N -CN1CCN2C(C1)C3=CC=CC=C3CC4=C2N=CC=C4 -CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CCl)OC(=O)C5=CC=CO5)C)O)Cl)C -COCCOCCOCCOCCOCCOCCOCCOC1CCC2(C3CC4=C5C2(C1OC5=C(C=C4)O)CCN3CC=C)O -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=CC2=C(S1)NC3=CC=CC=C3N=C2N4CCN(CC4)C -CC1=CN=C(C(=C1OC)C)CS(=O)C2=NC3=C(N2)C=C(C=C3)OC -CCCCCCCCCCCC(CC1C(C(=O)O1)CCCCCC)OC(=O)C(CC(C)C)NC=O -CC1=C(C2=CC=CC=C2N1)CCNCC3=CC=C(C=C3)C=CC(=O)NO -C1=CC(=CC=C1CCC2=CNC3=C2C(=O)NC(=N3)N)C(=O)NC(CCC(=O)O)C(=O)O -CCC1=CN=C(C=C1)CCOC2=CC=C(C=C2)CC3C(=O)NC(=O)S3 -C1CN(CCN1CCOCCO)C2=NC3=CC=CC=C3SC4=CC=CC=C42 -CNC(=O)C1=NC=CC(=C1)OC2=CC(=C(C=C2)NC(=O)NC3=CC(=C(C=C3)Cl)C(F)(F)F)F -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 -CCN(C)C(=O)OC1=CC=CC(=C1)C(C)N(C)C -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 -CN1CC(=O)N2C(C1=O)CC3=C(C2C4=CC5=C(C=C4)OCO5)NC6=CC=CC=C36 -CC(C)(C)C#CC=CCN(C)CC1=CC=CC2=CC=CC=C21 -CCCSC1=NC(=C2C(=N1)N(N=N2)C3CC(C(C3O)O)OCCO)NC4CC4C5=CC(=C(C=C5)F)F 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+CC(C)N1C(=NC2=C1C=C(C=C2F)C3=NC(=NC=C3F)NC4=CC=C(C=N4)CN5CCNCC5)C +CCNCCN(CC=O)CC1=CC=C(N=C1)NC2=NC=C(C(=N2)C3=CC4=C(C(=C3)F)N=C(C=O)N4C(C)C)F +CCN(CC=O)CC=O +C(C=O)N +CCNCCN(CC=O)CC1=CC=C(N=C1)NC2=NC=C(C(=N2)C3=CC4=C(C(=C3)F)N=C(C)N4)F +CC1=NC2=C(C=C(C=C2F)C3=NC(=NC=C3F)NC4=CC=C(CNCCNCC=O)C=N4)N1 +C(=O)C(=O)[O-] +C(C=O)NCC=O diff --git a/smiles_to_mass_and_inclusion_list.py b/smiles_to_mass_and_inclusion_list.py index b2d118a..6912d5a 100644 --- a/smiles_to_mass_and_inclusion_list.py +++ b/smiles_to_mass_and_inclusion_list.py @@ -1,162 +1,221 @@ # -*- coding: utf-8 -*- """ Created on Wed Aug 17 09:25:44 2022 @author: trostele """ # start of script # Python version 3.6.13 ################################################################################################################################ # import all necessary packages import pandas as pd import rdkit # rdkit is only supported before Python 3.7 from rdkit import Chem from rdkit.Chem.MolStandardize import rdMolStandardize from rdkit.Chem import Descriptors from rdkit.Chem.rdMolDescriptors import CalcMolFormula import pubchempy as pcp import re +################################################################################################################################ +# INPUT + +smiles_file_location = "./smiles.txt" # add the path to the txt file that contains the SMILES + ################################################################################################################################ # FUNCTIONS def canonicalize_smiles(smiles): mol = Chem.MolFromSmiles(smiles) # creates mol object from SMILES uncharger = rdMolStandardize.Uncharger() # easier to access uncharged = uncharger.uncharge(mol) # protonates or deprotonates the mol object new_smiles = rdkit.Chem.rdmolfiles.MolToSmiles(uncharged) # converts mol object to canonical SMILES can_smiles = Chem.CanonSmiles(new_smiles) return can_smiles def get_cas_inchi(inchi): # add get CAS from inchikey function cas_rns = [] inchi_split = inchi.split("-")[0] results = pcp.get_synonyms(inchi_split, 'inchikey') for result in results: for syn in result.get('Synonym', []): match = re.match('(\d{2,7}-\d\d-\d)', syn) if match: cas_rns.append(match.group(1)) return cas_rns def smi_list_to_csv (smi_location): print("Converting {} file".format(smi_location)) # create lists for each column and then create dict with correct which can be converted to dataframe using pandas SMILES_comp_file = open(smi_location) df_smi_list_com = [] for line in SMILES_comp_file: df_smi_list_com.append(canonicalize_smiles(line.rstrip())) df_name_list_com = [] df_ID_list_com = [] df_Formula_list_com = [] df_MolWeight_list_com = [] df_Structure_list_com = [] df_inchikey_list_com = [] # change the codes of the TPs, so each TP has its own name counter = 1 for compound in df_smi_list_com: df_name_list_com.append("Compound_" + str(counter)) - counter = counter + 1 + counter = counter + 1 df_MolWeight_list_com.append(Chem.Descriptors.ExactMolWt(Chem.MolFromSmiles(compound))) df_Formula_list_com.append(CalcMolFormula(Chem.MolFromSmiles(compound))) df_inchikey_list_com.append(Chem.inchi.MolToInchiKey(Chem.MolFromSmiles(compound))) df_ID_list_com.append(get_cas_inchi(Chem.inchi.MolToInchiKey(Chem.MolFromSmiles(compound)))) mol_rep_1 = (Chem.MolToMolBlock(Chem.MolFromSmiles(compound)).replace("\n",";")) mol_rep_2 = mol_rep_1[6:] mol_rep_3 = mol_rep_2[:-1] df_Structure_list_com.append(mol_rep_3) # all lists must be the same length to convert it to dataframe assert len(df_name_list_com) == len(df_Formula_list_com) == len(df_MolWeight_list_com) == len(df_Structure_list_com) == len(df_ID_list_com), "Error: all lists must be the same length to convert it to dataframe" #create dict and convert to dataframe df_com_dict = {"Name": df_name_list_com, "ID": df_ID_list_com,"Formula": df_Formula_list_com,"MolWeight": df_MolWeight_list_com, "Structure": df_Structure_list_com} df_com = pd.DataFrame.from_dict(df_com_dict) # export dataframe as csv df_com.to_csv("./CD_masslist.csv", index = False, sep = "\t") df_complete_dict = {"SMILES": df_smi_list_com, "Name": df_name_list_com,"CAS": df_ID_list_com,"Formula": df_Formula_list_com,"MolWeight": df_MolWeight_list_com, "InchiKey":df_inchikey_list_com} df_complete = pd.DataFrame.from_dict(df_complete_dict) # export dataframe as csv df_complete.to_csv("./overview.csv", index = False, sep = ",") # create inclusion list for QExactivePlus m_proton = 1.0072756 df_M_plus_H = [] df_M_minus_H = [] df_polarity_pos = [] df_polarity_neg = [] df_empty = [] df_nce_type = [] df_nce = [] for mass in df_MolWeight_list_com: df_M_plus_H.append(mass + m_proton) df_M_minus_H.append(mass - m_proton) df_polarity_pos.append("Positive") df_polarity_neg.append("Negative") df_empty.append(" ") df_nce_type.append("NCE") if mass > 350: df_nce.append(15) else: nce_calc = 5 * round(((mass * -0.41) + 160)/5) df_nce.append(nce_calc) d_inclusion_pos = {"Mass [m/z]": df_M_plus_H ,"Formula [M]": df_empty, "Formula type": df_empty, "Species": df_empty, "CS [z]": df_empty, "Polarity": df_polarity_pos, "Start [min]": df_empty, "End [min]": df_empty, "(N)CE": df_nce, "(N)CE type":df_nce_type, "MSX ID": df_empty, "Comment": df_name_list_com} df_inclusion_pos = pd.DataFrame.from_dict(d_inclusion_pos) # export dataframe as csv df_inclusion_pos.to_csv("./inclusion_list_pos.csv", index = False, sep = ",") d_inclusion_neg = {"Mass [m/z]": df_M_minus_H ,"Formula [M]": df_empty, "Formula type": df_empty, "Species": df_empty, "CS [z]": df_empty, "Polarity": df_polarity_neg, "Start [min]": df_empty, "End [min]": df_empty, "(N)CE": df_nce, "(N)CE type":df_nce_type, "MSX ID": df_empty, "Comment": df_name_list_com} df_inclusion_neg = pd.DataFrame.from_dict(d_inclusion_neg) # export dataframe as csv df_inclusion_neg.to_csv("./inclusion_list_neg.csv", index = False, sep = ",") - print("Export complete") - print("Script finished successfully") + smi_list = df_smi_list_com + return smi_list + +def max_element_count(smi_list): + max_C = 0 + max_N = 0 + max_F = 0 + max_O = 0 + max_S = 0 + max_P = 0 + max_Cl = 0 + max_Br = 0 + max_I = 0 + max_H = 0 + + for smi in smi_list: + if smi.count("C") > max_C: + max_C = smi.count("C") + if smi.count("N") > max_N: + max_N = smi.count("N") + if smi.count("F") > max_F: + max_F = smi.count("F") + if smi.count("O") > max_O: + max_O = smi.count("O") + if smi.count("S") > max_S: + max_S = smi.count("S") + if smi.count("P") > max_P: + max_P = smi.count("P") + if smi.count("Cl") > max_Cl: + max_Cl = smi.count("Cl") + if smi.count("Br") > max_Br: + max_Br = smi.count("Br") + if smi.count("I") > max_I: + max_I = smi.count("I") + mol = Chem.MolFromSmiles(smi) + mol = Chem.AddHs(mol) + mol = Chem.MolToSmiles(mol, allHsExplicit=True) + hcount = mol.count("H") + if hcount > max_H: + max_H = hcount + + with open('./max_element_count.txt', 'w') as f: + f.write("max. element count: " + "max C = " + str(max_C) + ", max H = " + str(max_H) + ", max O = " + str(max_O) + ", max N = " + str(max_N) + + ", max S = " + str(max_S) + ", max P = " + str(max_P) + ", max Cl = " + str(max_Cl) + ", max Br = " + str(max_Br) + ", max I = " + str(max_I)) + print("max. element count: " + "max C = " + str(max_C) + ", max H = " + str(max_H) + ", max O = " + str(max_O) + ", max N = " + str(max_N) + + ", max S = " + str(max_S) + ", max P = " + str(max_P) + ", max Cl = " + str(max_Cl) + ", max Br = " + str(max_Br) + ", max I = " + str(max_I)) + return + +def suggest_stepped_nce(smi_list): + MolWeight_list = [] + for compound in smi_list: + MolWeight_list.append(Chem.Descriptors.ExactMolWt(Chem.MolFromSmiles(compound))) + nce_list = [] + for mass in MolWeight_list: + if mass > 350: + nce_list.append(15) + else: + nce_calc = 5 * round(((mass * -0.41) + 160)/5) + nce_list.append(nce_calc) + + max_nce = max(nce_list) + if max_nce > 120: + high_nce = 100 + else: + high_nce = max_nce - 20 + avg_nce = sum(nce_list)/len(nce_list) + middle_nce = (5 * round(avg_nce/5)) - 5 + min_nce = min(nce_list) + if min_nce == 15: + low_nce = min_nce + else: + low_nce = min_nce - 5 + + if high_nce < 0 or middle_nce - low_nce < 10 or high_nce - middle_nce < 10: + print("Stepped NCE approach not recommended") + else: + print("Suggested Stepped NCE: " + "Low NCE = " + str(low_nce) + ", Middle NCE = " + str(middle_nce) + ", High NCE = " + str(high_nce)) + + return ################################################################################################################################ # MAIN # enter the pathway to the smiles text file below -smi_list_to_csv("./smiles.txt") +smi_list = smi_list_to_csv(smiles_file_location) +# prints out max element count and creates txt file +max_element_count(smi_list) +# prints out suggested values for stepped NCE approach if possible +suggest_stepped_nce(smi_list) ################################################################################################################################ - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - +print("Script finished successfully") +# end of script +################################################################################################################################ \ No newline at end of file