smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCc1cc(Cl)cc(S)c1C 238326472 573259025 /nfs/dbraw/zinc/25/90/25/573259025.db2.gz KWMMMDDZYMCMSI-UHFFFAOYSA-N 0 2 186.707 3.500 10 0 AGAELN O=C(O)Sc1ccc(Cl)s1 259106593 573484166 /nfs/dbraw/zinc/48/41/66/573484166.db2.gz AKKZSXNDSOUXOZ-UHFFFAOYSA-N 0 2 194.664 3.172 10 0 AGAELN Cc1[nH]c2ccc(S)cc2c1C 259205665 573829619 /nfs/dbraw/zinc/82/96/19/573829619.db2.gz NKIHKVJYPPFAHM-UHFFFAOYSA-N 0 2 177.272 3.073 10 0 AGAELN CCC[NH2+]c1ccc(C)cc1[S-] 238247233 574009201 /nfs/dbraw/zinc/00/92/01/574009201.db2.gz CZLXFOJZBOVBPS-UHFFFAOYSA-N 0 2 181.304 3.106 10 0 AGAELN CCc1ccc(S)cc1Cl 140162234 571788374 /nfs/dbraw/zinc/78/83/74/571788374.db2.gz CCVDKWIJICDVDT-UHFFFAOYSA-N 0 2 172.680 3.191 10 0 AGAELN CCSC(=S)Nc1ccccc1 2019853 571790654 /nfs/dbraw/zinc/79/06/54/571790654.db2.gz GWCGONFKYSQUBK-UHFFFAOYSA-N 0 2 197.328 3.137 10 0 AGAELN Cc1cc(C)c(Cl)c(O)c1Cl 6069756 571856825 /nfs/dbraw/zinc/85/68/25/571856825.db2.gz PRIUZKZUQWJQAA-UHFFFAOYSA-N 0 2 191.057 3.316 10 0 AGAELN Cc1cc(S)c2nc(C)ccc2c1 205463767 571875070 /nfs/dbraw/zinc/87/50/70/571875070.db2.gz MSEAUFLXTJMLKM-UHFFFAOYSA-N 0 2 189.283 3.140 10 0 AGAELN Cc1ccc2ccc(C)c(S)c2n1 205461087 571875080 /nfs/dbraw/zinc/87/50/80/571875080.db2.gz TXMMGNFDIXVULN-UHFFFAOYSA-N 0 2 189.283 3.140 10 0 AGAELN Cc1cc(S)c(C(C)(C)C)cc1O 39185613 571908202 /nfs/dbraw/zinc/90/82/02/571908202.db2.gz SUADQPGYKXDMID-UHFFFAOYSA-N 0 2 196.315 3.287 10 0 AGAELN Cc1cc(S)c(O)c(C(C)(C)C)c1 32600324 571983620 /nfs/dbraw/zinc/98/36/20/571983620.db2.gz UCVORQZRHHHDPS-UHFFFAOYSA-N 0 2 196.315 3.287 10 0 AGAELN Cc1cc(S)cc(C(C)(C)C)c1O 34087177 572052003 /nfs/dbraw/zinc/05/20/03/572052003.db2.gz NHFCVYSWVVNTQL-UHFFFAOYSA-N 0 2 196.315 3.287 10 0 AGAELN Cc1c(C)c(S)c(C)c(C)c1S 34541360 572093335 /nfs/dbraw/zinc/09/33/35/572093335.db2.gz OLBBOLUTXVRFHW-UHFFFAOYSA-N 0 2 198.356 3.498 10 0 AGAELN CCC(C)(C)c1ccc(O)c(S)c1 196195285 572120011 /nfs/dbraw/zinc/12/00/11/572120011.db2.gz WNCAOCKNRGBTOL-UHFFFAOYSA-N 0 2 196.315 3.369 10 0 AGAELN Sc1ccccc1NC1CCCC1 196477034 572215107 /nfs/dbraw/zinc/21/51/07/572215107.db2.gz FUUWWIUTBXJZTJ-UHFFFAOYSA-N 0 2 193.315 3.330 10 0 AGAELN CCCOc1ccc(CC)cc1S 238259335 572474951 /nfs/dbraw/zinc/47/49/51/572474951.db2.gz VEACDJALCDEFAB-UHFFFAOYSA-N 0 2 196.315 3.327 10 0 AGAELN Cc1ccc2cc(S)ccc2c1 116080379 572659129 /nfs/dbraw/zinc/65/91/29/572659129.db2.gz OTOBLCQUEMMCQD-UHFFFAOYSA-N 0 2 174.268 3.437 10 0 AGAELN Cc1cc(C)c(SC(=O)O)c(C)c1 259308322 573006469 /nfs/dbraw/zinc/00/64/69/573006469.db2.gz VBQZNCGBRULPGU-UHFFFAOYSA-N 0 2 196.271 3.382 10 0 AGAELN CCNc1cc(Cl)ccc1S 238251664 573010007 /nfs/dbraw/zinc/01/00/07/573010007.db2.gz UOQVTBIBKVODLO-UHFFFAOYSA-N 0 2 187.695 3.061 10 0 AGAELN CCNc1ccc(Cl)cc1S 238253509 573018263 /nfs/dbraw/zinc/01/82/63/573018263.db2.gz ZDRCMNDAIOYDRZ-UHFFFAOYSA-N 0 2 187.695 3.061 10 0 AGAELN Cc1cc(S)ccc1OC(C)C 77270062 573108183 /nfs/dbraw/zinc/10/81/83/573108183.db2.gz LUFHXXWCHYTYKG-UHFFFAOYSA-N 0 2 182.288 3.071 10 0 AGAELN CC(C)Sc1ccc(S)cc1 77271661 573110275 /nfs/dbraw/zinc/11/02/75/573110275.db2.gz ZHOVOMHTXPBPFN-UHFFFAOYSA-N 0 2 184.329 3.476 10 0 AGAELN CNc1cccc2cccc(S)c12 142046115 573115475 /nfs/dbraw/zinc/11/54/75/573115475.db2.gz RMHLWZUSLGSKDB-UHFFFAOYSA-N 0 2 189.283 3.170 10 0 AGAELN Cc1cc(O)c(C(C)(C)C)cc1S 115159668 573161913 /nfs/dbraw/zinc/16/19/13/573161913.db2.gz FPPGNWOTUQVHJQ-UHFFFAOYSA-N 0 2 196.315 3.287 10 0 AGAELN Cc1ccc(C)c(SC(=O)O)c1 259351790 573171526 /nfs/dbraw/zinc/17/15/26/573171526.db2.gz YTBUAMDFQVOENM-UHFFFAOYSA-N 0 2 182.244 3.074 10 0 AGAELN CCc1c(Cl)ccc(C)c1S 238306312 573184890 /nfs/dbraw/zinc/18/48/90/573184890.db2.gz QKSADGUAHVPDDQ-UHFFFAOYSA-N 0 2 186.707 3.500 10 0 AGAELN CCc1c(S)cccc1Cl 238306358 573186338 /nfs/dbraw/zinc/18/63/38/573186338.db2.gz XVPVYQUDBLPNHE-UHFFFAOYSA-N 0 2 172.680 3.191 10 0 AGAELN Cc1ccc(Cl)c(C)c1S 238479523 573688436 /nfs/dbraw/zinc/68/84/36/573688436.db2.gz JTDOGOIDQGZJJY-UHFFFAOYSA-N 0 2 172.680 3.246 10 0 AGAELN Cc1ccc(Cl)c(S)c1C 238481218 573694089 /nfs/dbraw/zinc/69/40/89/573694089.db2.gz JBFSWAXZFUQPDZ-UHFFFAOYSA-N 0 2 172.680 3.246 10 0 AGAELN Cc1cc(Cl)cc(S)c1C 238503001 573782705 /nfs/dbraw/zinc/78/27/05/573782705.db2.gz JTCRGWGZNRUMQW-UHFFFAOYSA-N 0 2 172.680 3.246 10 0 AGAELN CC(C)(C)c1cccc(C=O)c1S 238125560 573796803 /nfs/dbraw/zinc/79/68/03/573796803.db2.gz PMYWTPIZTQSNMM-UHFFFAOYSA-N 0 2 194.299 3.085 10 0 AGAELN Cc1cc(S)cc(CC(C)C)c1O 238171344 573863199 /nfs/dbraw/zinc/86/31/99/573863199.db2.gz ZLVLSBLOQOUPOH-UHFFFAOYSA-N 0 2 196.315 3.188 10 0 AGAELN Cc1c(S)ccc(Cl)c1C 238550559 573869821 /nfs/dbraw/zinc/86/98/21/573869821.db2.gz SBRKZMRQISRSBN-UHFFFAOYSA-N 0 2 172.680 3.246 10 0 AGAELN CC[C@@H](C)c1cc(S)ccc1O 144900689 573887977 /nfs/dbraw/zinc/88/79/77/573887977.db2.gz LMJTUARHVYDUIN-SSDOTTSWSA-N 0 2 182.288 3.194 10 0 AGAELN CC(C)(C)Oc1ccc(S)cc1 39369884 166373324 /nfs/dbraw/zinc/37/33/24/166373324.db2.gz ARRIPSQGMHQZCZ-UHFFFAOYSA-N 0 2 182.288 3.153 10 0 AGAELN COc1cc(C(C)C)ccc1S 77270070 168229071 /nfs/dbraw/zinc/22/90/71/168229071.db2.gz IDQNLFIDWHQIPV-UHFFFAOYSA-N 0 2 182.288 3.107 10 0 AGAELN COc1cc(C)c(S)cc1C(C)C 77296105 168231403 /nfs/dbraw/zinc/23/14/03/168231403.db2.gz YSVZTJRZWKIVFO-UHFFFAOYSA-N 0 2 196.315 3.416 10 0 AGAELN COc1ccc(C(C)(C)C)cc1S 77296104 168246414 /nfs/dbraw/zinc/24/64/14/168246414.db2.gz ARRQHLWYGUYLCT-UHFFFAOYSA-N 0 2 196.315 3.281 10 0 AGAELN COc1ccc(C(C)C)cc1S 77270039 168246660 /nfs/dbraw/zinc/24/66/60/168246660.db2.gz QPQLJOOGFAZLIF-UHFFFAOYSA-N 0 2 182.288 3.107 10 0 AGAELN COc1ccc(S)cc1C(C)(C)C 77296103 168256319 /nfs/dbraw/zinc/25/63/19/168256319.db2.gz XRYXFFKYQOJGAT-UHFFFAOYSA-N 0 2 196.315 3.281 10 0 AGAELN COc1ccc(S)cc1C(C)C 77270036 168256982 /nfs/dbraw/zinc/25/69/82/168256982.db2.gz ANFRDAQLHYHDAC-UHFFFAOYSA-N 0 2 182.288 3.107 10 0 AGAELN Sc1csc2ccccc12 39207522 171077302 /nfs/dbraw/zinc/07/73/02/171077302.db2.gz MEKYQKBFMDDBMQ-UHFFFAOYSA-N 0 2 166.270 3.190 10 0 AGAELN Sc1ccc(-c2ccncc2)cc1 47214495 171093724 /nfs/dbraw/zinc/09/37/24/171093724.db2.gz OKLNUSRPPUYSQR-UHFFFAOYSA-N 0 2 187.267 3.037 10 0 AGAELN Sc1ccccc1-c1cccnc1 47214481 171093805 /nfs/dbraw/zinc/09/38/05/171093805.db2.gz WOVNDUBXJQNQLK-UHFFFAOYSA-N 0 2 187.267 3.037 10 0 AGAELN Sc1cccc(-c2ccncc2)c1 47214489 171093834 /nfs/dbraw/zinc/09/38/34/171093834.db2.gz LFYUPDATFJULQS-UHFFFAOYSA-N 0 2 187.267 3.037 10 0 AGAELN Sc1ccc(-c2cccnc2)cc1 47214492 171093968 /nfs/dbraw/zinc/09/39/68/171093968.db2.gz YBWKLBYMSXXZTO-UHFFFAOYSA-N 0 2 187.267 3.037 10 0 AGAELN Sc1cccc(-c2cccnc2)c1 47214486 171094187 /nfs/dbraw/zinc/09/41/87/171094187.db2.gz DCBOQDVJLJYNCY-UHFFFAOYSA-N 0 2 187.267 3.037 10 0 AGAELN Sc1ccccc1-c1ccncc1 47214483 171094234 /nfs/dbraw/zinc/09/42/34/171094234.db2.gz PVOLFQAGTZTNPK-UHFFFAOYSA-N 0 2 187.267 3.037 10 0 AGAELN Sc1cccc2sccc12 80210105 171121290 /nfs/dbraw/zinc/12/12/90/171121290.db2.gz AJRPNEBUOBNHLW-UHFFFAOYSA-N 0 2 166.270 3.190 10 0 AGAELN Sc1ccc2c(c1)CCCS2 77270145 171196460 /nfs/dbraw/zinc/19/64/60/171196460.db2.gz ARMSKPPDICHTPK-UHFFFAOYSA-N 0 2 182.313 3.014 10 0 AGAELN Cc1cc(C(C)(C)C)cc(S)c1O 196194378 344355991 /nfs/dbraw/zinc/35/59/91/344355991.db2.gz WJKVUSVICHNEJI-UHFFFAOYSA-N 0 2 196.315 3.287 10 0 AGAELN CCc1nc2ccc(S)cc2s1 45237963 343271988 /nfs/dbraw/zinc/27/19/88/343271988.db2.gz SBOFZRRWWYHUAA-UHFFFAOYSA-N 0 2 195.312 3.147 10 0 AGAELN Cc1ccc(S)cc1OCC(C)C 95732662 343686552 /nfs/dbraw/zinc/68/65/52/343686552.db2.gz MERFIFFMJHAHOV-UHFFFAOYSA-N 0 2 196.315 3.319 10 0 AGAELN Cc1ccc(OCC(C)C)c(S)c1 95732674 343686568 /nfs/dbraw/zinc/68/65/68/343686568.db2.gz BGGSZEAFJYOGTN-UHFFFAOYSA-N 0 2 196.315 3.319 10 0 AGAELN Cc1cc(S)ccc1OCC(C)C 95732600 343686650 /nfs/dbraw/zinc/68/66/50/343686650.db2.gz DABITIDINOFZLP-UHFFFAOYSA-N 0 2 196.315 3.319 10 0 AGAELN Cc1cc(OCC(C)C)ccc1S 95740028 343686874 /nfs/dbraw/zinc/68/68/74/343686874.db2.gz KYTQMFPMXPQLGZ-UHFFFAOYSA-N 0 2 196.315 3.319 10 0 AGAELN CCc1ccc(Cl)c(O)c1Cl 140880149 344002586 /nfs/dbraw/zinc/00/25/86/344002586.db2.gz JIMWEKRERSDLIC-UHFFFAOYSA-N 0 2 191.057 3.261 10 0 AGAELN Sc1ccc2c3c(cccc13)CC2 166924327 344293393 /nfs/dbraw/zinc/29/33/93/344293393.db2.gz YLFBIVKXDPPRAE-UHFFFAOYSA-N 0 2 186.279 3.227 10 0 AGAELN CC(C)COc1ccc(S)cc1 77270049 351626482 /nfs/dbraw/zinc/62/64/82/351626482.db2.gz XJHAXOAGVURQJV-UHFFFAOYSA-N 0 2 182.288 3.010 10 0 AGAELN CC(C)COc1ccccc1S 95730525 351672412 /nfs/dbraw/zinc/67/24/12/351672412.db2.gz LLFPQUFPCRTVAJ-UHFFFAOYSA-N 0 2 182.288 3.010 10 0 AGAELN CC(C)COc1cccc(S)c1 95730529 351672629 /nfs/dbraw/zinc/67/26/29/351672629.db2.gz FPWVYESWUWFLON-UHFFFAOYSA-N 0 2 182.288 3.010 10 0 AGAELN CCc1cc(S)cc(Cl)c1 238342646 573326939 /nfs/dbraw/zinc/32/69/39/573326939.db2.gz GANFNNMGRRRBFG-UHFFFAOYSA-N 0 2 172.680 3.191 10 0 AGAELN Cc1ccc(SC(=O)O)cc1C 259138183 573598240 /nfs/dbraw/zinc/59/82/40/573598240.db2.gz DMLPDFWZJXOMDZ-UHFFFAOYSA-N 0 2 182.244 3.074 10 0 AGAELN CCc1ccc(SC(=O)O)cc1 259157872 573686554 /nfs/dbraw/zinc/68/65/54/573686554.db2.gz GJKKNLPLQZOBJM-UHFFFAOYSA-N 0 2 182.244 3.019 10 0 AGAELN CCC(C)(C)c1cc(S)ccc1O 144733263 573731541 /nfs/dbraw/zinc/73/15/41/573731541.db2.gz JTHWSPNMVCGQBM-UHFFFAOYSA-N 0 2 196.315 3.369 10 0 AGAELN Cc1cc(Cl)cc(C)c1S 238501945 573746398 /nfs/dbraw/zinc/74/63/98/573746398.db2.gz YLHOVIZZWFPYHB-UHFFFAOYSA-N 0 2 172.680 3.246 10 0 AGAELN Cc1cc(C)c(Cl)cc1S 238540681 573866306 /nfs/dbraw/zinc/86/63/06/573866306.db2.gz UDEWNWNAKVKJOG-UHFFFAOYSA-N 0 2 172.680 3.246 10 0 AGAELN CC[C@H](C)c1cc(S)ccc1O 144900903 573886214 /nfs/dbraw/zinc/88/62/14/573886214.db2.gz LMJTUARHVYDUIN-ZETCQYMHSA-N 0 2 182.288 3.194 10 0 AGAELN CCCC[NH2+]c1ccc(C)cc1[S-] 238208547 573951892 /nfs/dbraw/zinc/95/18/92/573951892.db2.gz GBXREGORBFSSHF-UHFFFAOYSA-N 0 2 195.331 3.496 10 0 AGAELN