smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(-c2nc(Nc3ccc(F)cc3)sc2CC(=O)[O-])cc1 ZINC000005023173 204184995 /nfs/dbraw/zinc/18/49/95/204184995.db2.gz ZXAXUWKOEDRRQN-UHFFFAOYSA-N -1 0 358.394 4.329 40 0 FIABRM COc1ccc([C@H]2C=C(C(=O)[O-])c3c(ccc4ccccc43)N2)cc1OC ZINC000005738790 204223728 /nfs/dbraw/zinc/22/37/28/204223728.db2.gz SLFYTKXTUDRPQI-GOSISDBHSA-N -1 0 361.397 4.492 40 0 FIABRM COc1ccc(-c2ccnc(S[C@H](C(=O)[O-])c3ccccc3)n2)cc1 ZINC000016217446 204632752 /nfs/dbraw/zinc/63/27/52/204632752.db2.gz WSTJJSCVVNPTBN-KRWDZBQOSA-N -1 0 352.415 4.070 40 0 FIABRM CCCC[C@@H](C)[C@H](O)/C=C/[C@H]1[C@H](O)C[C@H]2C/C(=C\CCCC(=O)[O-])C[C@@H]21 ZINC000043772063 205105766 /nfs/dbraw/zinc/10/57/66/205105766.db2.gz RSOQYVPHGIWIBL-DRLPDHLDSA-N -1 0 364.526 4.318 40 0 in-vitro FIABRM O=C([O-])c1cnc(Cc2ccc(Cl)cc2)nc1NCc1ccccc1 ZINC000049469849 205173024 /nfs/dbraw/zinc/17/30/24/205173024.db2.gz QOFHSRUOJIRKNV-UHFFFAOYSA-N -1 0 353.809 4.031 40 0 FIABRM O=C([O-])c1cc(OCc2ccc(Cl)cc2)cc(Br)c1O ZINC000226298981 206119410 /nfs/dbraw/zinc/11/94/10/206119410.db2.gz ZVGZTTNIACBYPW-UHFFFAOYSA-N -1 0 357.587 4.085 40 0 FIABRM CC(C)(C)C(=O)Nc1cc(Br)ccc1-c1ccc(C(=O)[O-])o1 ZINC000226352098 206121701 /nfs/dbraw/zinc/12/17/01/206121701.db2.gz FDOIGVSXXLORRN-UHFFFAOYSA-N -1 0 366.211 4.392 40 0 FIABRM Cc1cc2cc3c(cc2nc1SCc1ccc(C(=O)[O-])cc1)OCCO3 ZINC000000928346 206141032 /nfs/dbraw/zinc/14/10/32/206141032.db2.gz HOTYDOYILCZZNP-UHFFFAOYSA-N -1 0 367.426 4.305 40 0 FIABRM CC[C@@H](C)OC(=O)C1[C@@H](c2ccccc2)C(C(=O)[O-])[C@@H]1c1ccccc1 ZINC000004832465 206180902 /nfs/dbraw/zinc/18/09/02/206180902.db2.gz ATVQCPSTHQBYQA-CBEUFCESSA-N -1 0 352.430 4.226 40 0 FIABRM Cc1cc2oc(=O)c3c(c2cc1O[C@@H](C(=O)[O-])c1ccccc1)CCCC3 ZINC000005547283 206195534 /nfs/dbraw/zinc/19/55/34/206195534.db2.gz INPPUXJUZFZFKM-HXUWFJFHSA-N -1 0 364.397 4.185 40 0 FIABRM O=C([O-])C[C@H](NC(=O)OCc1ccccc1)c1cccc(Cl)c1Cl ZINC000002511977 206229239 /nfs/dbraw/zinc/22/92/39/206229239.db2.gz XSIGIQNIVRMPEL-AWEZNQCLSA-N -1 0 368.216 4.436 40 0 FIABRM Cc1ccc(-c2nnc(SCCCOc3ccc(C(=O)[O-])cc3)o2)cc1 ZINC000008731661 206247211 /nfs/dbraw/zinc/24/72/11/206247211.db2.gz RRJZXHBQWDLDFS-UHFFFAOYSA-N -1 0 370.430 4.304 40 0 FIABRM O=C([O-])c1ccc(Cl)c(NC(=O)COc2ccc(Cl)cc2Cl)c1 ZINC000013167538 206301956 /nfs/dbraw/zinc/30/19/56/206301956.db2.gz SLZLQZHRMQXLGT-UHFFFAOYSA-N -1 0 374.607 4.363 40 0 FIABRM CCOc1ccc(C(=O)Nc2ccc(C(=O)[O-])c(Cl)c2)cc1Cl ZINC000020177117 220319105 /nfs/dbraw/zinc/31/91/05/220319105.db2.gz XGWZPAWRPLBXGG-UHFFFAOYSA-N -1 0 354.189 4.343 40 0 FIABRM CC(C)(C)c1ccc(OCC(=O)Nc2ccc(Cl)c(C(=O)[O-])c2)cc1 ZINC000020143963 220315917 /nfs/dbraw/zinc/31/59/17/220315917.db2.gz UEFSCZPOUXHPGL-UHFFFAOYSA-N -1 0 361.825 4.353 40 0 FIABRM CCCCc1ccc([N-]S(=O)(=O)c2cc(Cl)ccc2OC)cc1 ZINC000408587085 263476264 /nfs/dbraw/zinc/47/62/64/263476264.db2.gz BHALHEGCEGUHKL-UHFFFAOYSA-N -1 0 353.871 4.492 40 0 FIABRM CCc1ccc(-c2nc(Nc3cccc(C)c3)sc2CC(=O)[O-])cc1 ZINC000408888680 263504170 /nfs/dbraw/zinc/50/41/70/263504170.db2.gz YWVVRFDGCNMECG-UHFFFAOYSA-N -1 0 352.459 4.474 40 0 FIABRM COc1ccc([C@H]2CC(=O)c3c(O)c(CC=C(C)C)c(O)cc3O2)cc1 ZINC000028540277 560091655 /nfs/dbraw/zinc/09/16/55/560091655.db2.gz ZTDRTMVBTLHQII-GOSISDBHSA-N -1 0 354.402 4.322 40 0 biogenic,in-vitro FIABRM COc1ccc(/C(=C/c2ccc(Br)cc2)C(=O)[O-])cc1OC ZINC000001077548 570479408 /nfs/dbraw/zinc/47/94/08/570479408.db2.gz JXWLFHCYMPUNFL-ZROIWOOFSA-N -1 0 363.207 4.092 40 0 FIABRM Cc1cccc(-c2nnc(SCC(=O)[O-])n2-c2ccc(Cl)cc2)c1 ZINC000001271989 570496960 /nfs/dbraw/zinc/49/69/60/570496960.db2.gz LRTVGJCYWCMSKO-UHFFFAOYSA-N -1 0 359.838 4.073 40 0 FIABRM COCc1[n-]n2c(nc(Cc3ccsc3)cc2=O)c1-c1ccc(C)cc1 ZINC000100776131 570508113 /nfs/dbraw/zinc/50/81/13/570508113.db2.gz FDGAWISFBIRBAG-UHFFFAOYSA-N -1 0 365.458 4.209 40 0 FIABRM Cc1ccnn1C[C@@H](C)c1cc(=O)n2[n-]cc(-c3ccc(Cl)cc3)c2n1 ZINC000100775944 570508135 /nfs/dbraw/zinc/50/81/35/570508135.db2.gz ZPBZKZOGIWJTGA-GFCCVEGCSA-N -1 0 367.840 4.064 40 0 FIABRM Nc1nc(-c2ccc(OCc3cccc(Cl)c3)c(C(=O)[O-])c2)cs1 ZINC000085397514 570537250 /nfs/dbraw/zinc/53/72/50/570537250.db2.gz VUGKVKPZHWMPIE-UHFFFAOYSA-N -1 0 360.822 4.323 40 0 FIABRM CCCN1C(=O)S/C(=C/c2ccc(-c3cc(C(=O)[O-])ccc3C)o2)C1=O ZINC000006657334 570565986 /nfs/dbraw/zinc/56/59/86/570565986.db2.gz CPMBPYXFBWCZOS-MHWRWJLKSA-N -1 0 371.414 4.400 40 0 FIABRM Cc1sc2nc(-c3ccc([O-])c(Br)c3)[nH]c(=O)c2c1C ZINC000408735852 570685622 /nfs/dbraw/zinc/68/56/22/570685622.db2.gz YNSYTVGAAIJWNU-UHFFFAOYSA-N -1 0 351.225 4.149 40 0 FIABRM O=C([O-])c1ccc(CNC(=O)c2ccc(-c3ccc(Cl)cc3)o2)cc1 ZINC000013092445 570773571 /nfs/dbraw/zinc/77/35/71/570773571.db2.gz VVPBHDWLMLGMEA-UHFFFAOYSA-N -1 0 355.777 4.228 40 0 FIABRM Cc1ccc(NC(=O)COc2ccc(C(=O)[O-])cc2Cl)cc1Cl ZINC000007604156 570791970 /nfs/dbraw/zinc/79/19/70/570791970.db2.gz FBHXDIDKMLFCRW-UHFFFAOYSA-N -1 0 354.189 4.018 40 0 FIABRM CCc1[n-]n2c(nc(-c3sc(C)nc3C)cc2=O)c1-c1ccccc1 ZINC000019521406 570891218 /nfs/dbraw/zinc/89/12/18/570891218.db2.gz NHMJDUWBXCNKTG-UHFFFAOYSA-N -1 0 350.447 4.405 40 0 FIABRM O=C([O-])[C@@H](Cc1cccc(Br)c1)Oc1ccccc1Cl ZINC000225062905 571012001 /nfs/dbraw/zinc/01/20/01/571012001.db2.gz JJLMCOAXCRXPSQ-CQSZACIVSA-N -1 0 355.615 4.177 40 0 FIABRM COc1ccc2cc(S(=O)(=O)[N-]c3ccccc3SC)ccc2c1 ZINC000225426149 571034439 /nfs/dbraw/zinc/03/44/39/571034439.db2.gz UZOPMSLIVMMLKA-UHFFFAOYSA-N -1 0 359.472 4.371 40 0 FIABRM O=C([O-])c1ccccc1-c1ccc(CN2CCCC[C@@H]2c2ccncn2)o1 ZINC000257217548 571151171 /nfs/dbraw/zinc/15/11/71/571151171.db2.gz CZLPAOITTTWKIG-LJQANCHMSA-N -1 0 363.417 4.162 40 0 FIABRM Cc1n[nH]c(SC(=Cc2ccc(OC(C)C)c3ccccc23)C(=O)[O-])n1 ZINC000006588242 571296878 /nfs/dbraw/zinc/29/68/78/571296878.db2.gz VIXQFYWLUSRRNZ-YVLHZVERSA-N -1 0 369.446 4.271 40 0 FIABRM Cc1ccc(NC(=O)/C(C#N)=C\c2cccn2-c2ccc(C(=O)[O-])cc2)cc1 ZINC000006966140 571298164 /nfs/dbraw/zinc/29/81/64/571298164.db2.gz OAUTYTQRQXMFKF-LGMDPLHJSA-N -1 0 371.396 4.030 40 0 FIABRM CCc1nc(SC(=Cc2ccc(Sc3ccccc3)o2)C(=O)[O-])n[nH]1 ZINC000007342502 571298673 /nfs/dbraw/zinc/29/86/73/571298673.db2.gz RQUULZRNVRBOHP-RAXLEYEMSA-N -1 0 373.459 4.329 40 0 FIABRM CC(C)(C)c1ccc(Oc2ccc(N3C[C@H](C(=O)[O-])CC3=O)cc2)cc1 ZINC000139959418 571307212 /nfs/dbraw/zinc/30/72/12/571307212.db2.gz MAFVTWPANLDWRZ-CQSZACIVSA-N -1 0 353.418 4.214 40 0 FIABRM O=C([O-])c1conc1[C@@H](O[C@H]1CCCCO1)c1ccc(C(F)(F)F)cc1 ZINC000504028134 571318700 /nfs/dbraw/zinc/31/87/00/571318700.db2.gz AWNLIDOSPILLRX-ZFWWWQNUSA-N -1 0 371.311 4.024 40 0 FIABRM O=C([O-])c1conc1[C@H](O[C@@H]1CCCCO1)c1ccc(C(F)(F)F)cc1 ZINC000504028133 571318710 /nfs/dbraw/zinc/31/87/10/571318710.db2.gz AWNLIDOSPILLRX-UKRRQHHQSA-N -1 0 371.311 4.024 40 0 FIABRM Cc1ccc(-c2nnc(/C=C/c3cn(-c4ccccc4)nc3C(=O)[O-])o2)cc1 ZINC000096306016 571335173 /nfs/dbraw/zinc/33/51/73/571335173.db2.gz GKFQNVWJMOQDMH-VAWYXSNFSA-N -1 0 372.384 4.099 40 0 FIABRM Cc1cc(-n2nnc(C(=O)[O-])c2-c2ccccc2)c2ccc(Cl)cc2n1 ZINC000001857904 204021158 /nfs/dbraw/zinc/02/11/58/204021158.db2.gz GJKZPRPNDKINJE-UHFFFAOYSA-N -1 0 364.792 4.143 40 0 FIABRM O=C([O-])c1ccccc1Nc1ncc(-c2nc3cc(Cl)ccc3o2)cn1 ZINC000005338244 204203059 /nfs/dbraw/zinc/20/30/59/204203059.db2.gz JQWMJBDDPPMZMH-UHFFFAOYSA-N -1 0 366.764 4.380 40 0 FIABRM O=C(/C=C/c1ccccc1)NC(=S)Nc1cc(Cl)c([O-])c(Cl)c1 ZINC000006251938 204242389 /nfs/dbraw/zinc/24/23/89/204242389.db2.gz PFVDMSIPBPVATI-VOTSOKGWSA-N -1 0 367.257 4.225 40 0 FIABRM Cc1ccc(C2=NN(C(=O)CCC(=O)[O-])[C@H](c3ccc(Cl)cc3)C2)cc1 ZINC000006300051 204243795 /nfs/dbraw/zinc/24/37/95/204243795.db2.gz PJNFERWNYPZMNL-SFHVURJKSA-N -1 0 370.836 4.191 40 0 FIABRM COc1ccc([C@@H]2[C@@H](C(=O)[O-])c3ccccc3C(=O)N2CCC(C)C)cc1 ZINC000049466907 205173321 /nfs/dbraw/zinc/17/33/21/205173321.db2.gz GNZCLLYZCXYADJ-VQTJNVASSA-N -1 0 367.445 4.107 40 0 FIABRM O=C([O-])C1=Nc2nc3ccccc3n2[C@H](c2ccc(Cl)cc2Cl)C1 ZINC000102243855 205970054 /nfs/dbraw/zinc/97/00/54/205970054.db2.gz RLRPHNQRLMBQRQ-HNNXBMFYSA-N -1 0 360.200 4.327 40 0 FIABRM CC(C)CC(=O)Nc1cc(Br)ccc1-c1ccc(C(=O)[O-])o1 ZINC000226352084 206122519 /nfs/dbraw/zinc/12/25/19/206122519.db2.gz YYGDDZVYVCOPIG-UHFFFAOYSA-N -1 0 366.211 4.392 40 0 FIABRM CCc1ccc(OCc2nnc(SCc3ccc(C(=O)[O-])cc3)o2)cc1 ZINC000000899662 206139306 /nfs/dbraw/zinc/13/93/06/206139306.db2.gz MFVHXIJQHUEMER-UHFFFAOYSA-N -1 0 370.430 4.202 40 0 FIABRM Cc1c(Cl)cccc1NS(=O)(=O)c1cccc(Br)c1 ZINC000006316105 206229197 /nfs/dbraw/zinc/22/91/97/206229197.db2.gz BJMBFTYAPQSFKJ-UHFFFAOYSA-N -1 0 360.660 4.212 40 0 FIABRM Cc1ccc(C(=O)[O-])c(OCC(=O)Nc2ccc(Cl)c(Cl)c2)c1 ZINC000013084733 206299365 /nfs/dbraw/zinc/29/93/65/206299365.db2.gz GBQLUIUBTKMQGP-UHFFFAOYSA-N -1 0 354.189 4.018 40 0 FIABRM CCOc1ccc(C(=O)Nc2ccc(Cl)c(C(=O)[O-])c2)cc1Cl ZINC000020142391 220315747 /nfs/dbraw/zinc/31/57/47/220315747.db2.gz SCUYGMHUSUKUMF-UHFFFAOYSA-N -1 0 354.189 4.343 40 0 FIABRM Cc1cc(C)c(OCC(=O)Nc2ccc(C(=O)[O-])c(Cl)c2)c(Cl)c1 ZINC000020144383 220315754 /nfs/dbraw/zinc/31/57/54/220315754.db2.gz QZPCAHVJCXUVLS-UHFFFAOYSA-N -1 0 368.216 4.326 40 0 FIABRM COc1cc([O-])c2c(=O)c(O)c(-c3ccc(O)cc3)oc2c1CC=C(C)C ZINC000014762806 560225828 /nfs/dbraw/zinc/22/58/28/560225828.db2.gz RJANATGWWPNKAL-UHFFFAOYSA-N -1 0 368.385 4.094 40 0 biogenic,in-vitro FIABRM O=S(=O)([N-]c1ccc2sncc2c1)c1cc(Cl)ccc1Cl ZINC000222990924 568587249 /nfs/dbraw/zinc/58/72/49/568587249.db2.gz ZUYSRYUWOGKMJF-UHFFFAOYSA-N -1 0 359.259 4.404 40 0 FIABRM COc1cc2c(cc1S(=O)(=O)[N-]c1cccc(SC)c1)CCCC2 ZINC000223235268 568628932 /nfs/dbraw/zinc/62/89/32/568628932.db2.gz XEHFZFBKUKZQFD-UHFFFAOYSA-N -1 0 363.504 4.097 40 0 FIABRM COc1ccccc1O[C@@H](C)c1cc(=O)n2[n-]cc(-c3ccccc3)c2n1 ZINC000100776272 570508149 /nfs/dbraw/zinc/50/81/49/570508149.db2.gz VGHLWXBPWZSEEZ-AWEZNQCLSA-N -1 0 361.401 4.251 40 0 FIABRM Cc1cc(C)c(-c2nc(NC(=O)C(C)(C)C)sc2CC(=O)[O-])c(C)c1 ZINC000085397384 570537199 /nfs/dbraw/zinc/53/71/99/570537199.db2.gz DZPCGYHSIQBNLA-UHFFFAOYSA-N -1 0 360.479 4.347 40 0 FIABRM COc1cccc(COc2ccc(-c3csc(C)n3)cc2C(=O)[O-])c1 ZINC000085397528 570537235 /nfs/dbraw/zinc/53/72/35/570537235.db2.gz IJLQKEYSRHWQPG-UHFFFAOYSA-N -1 0 355.415 4.404 40 0 FIABRM COc1ccc(S(=O)(=O)[N-]c2ccccc2Oc2ccccc2)cc1F ZINC000408695893 570650165 /nfs/dbraw/zinc/65/01/65/570650165.db2.gz USIQNSYMGRPSTG-UHFFFAOYSA-N -1 0 373.405 4.427 40 0 FIABRM O=C([O-])[C@H]1CS[C@@H](c2cn(Cc3ccc(Cl)cc3)c3ccccc23)N1 ZINC000408817425 570689305 /nfs/dbraw/zinc/68/93/05/570689305.db2.gz WFIUUGHHKOHUKA-AEFFLSMTSA-N -1 0 372.877 4.131 40 0 FIABRM O=c1cc(-c2ccccc2)nc2cc(-c3cccc(Br)c3)[n-]n21 ZINC000408947856 570702520 /nfs/dbraw/zinc/70/25/20/570702520.db2.gz DGLDSJYYZGCJSO-UHFFFAOYSA-N -1 0 366.218 4.119 40 0 FIABRM CCCCOc1ccc(C(C)C)cc1S(=O)(=O)[N-]c1ccccc1O ZINC000011565903 570703714 /nfs/dbraw/zinc/70/37/14/570703714.db2.gz TYFZGFDTIMMYDM-UHFFFAOYSA-N -1 0 363.479 4.495 40 0 FIABRM O=C([O-])c1ccc(-c2ccc(/C=N/NCc3ccc(Cl)cc3)o2)cc1 ZINC000010118795 570813408 /nfs/dbraw/zinc/81/34/08/570813408.db2.gz LTVQBGFBCOACAL-WSDLNYQXSA-N -1 0 354.793 4.422 40 0 FIABRM O=S(=O)([N-]c1ccccc1C(F)(F)F)c1cccc2cccnc21 ZINC000014256072 570845484 /nfs/dbraw/zinc/84/54/84/570845484.db2.gz ZFRQWBYYAXJVOU-UHFFFAOYSA-N -1 0 352.337 4.054 40 0 FIABRM COc1c(Cl)cc(C(=O)[O-])cc1NC(=O)c1ccc2ccccc2c1 ZINC000020139111 570911357 /nfs/dbraw/zinc/91/13/57/570911357.db2.gz MWSXUPUUSOWGFS-UHFFFAOYSA-N -1 0 355.777 4.452 40 0 FIABRM CCOc1ccccc1[N-]S(=O)(=O)c1ccc2cc(OC)ccc2c1 ZINC000224326495 570984728 /nfs/dbraw/zinc/98/47/28/570984728.db2.gz PBHXTZNPSZRYAI-UHFFFAOYSA-N -1 0 357.431 4.048 40 0 FIABRM COc1cc2c(cc1S(=O)(=O)[N-]c1c(C)cc(C)cc1C)CCCC2 ZINC000224410984 570987812 /nfs/dbraw/zinc/98/78/12/570987812.db2.gz FGJVRYODIAHZFF-UHFFFAOYSA-N -1 0 359.491 4.300 40 0 FIABRM Cc1cc(C)c(C)c(O[C@@H](Cc2ccc(Br)cc2)C(=O)[O-])c1 ZINC000225066444 571013124 /nfs/dbraw/zinc/01/31/24/571013124.db2.gz YEDLFEDAEPPDIO-KRWDZBQOSA-N -1 0 363.251 4.449 40 0 FIABRM COc1ccc(OC)c(C[C@@H](Oc2ccc(C(C)(C)C)cc2)C(=O)[O-])c1 ZINC000225114944 571015886 /nfs/dbraw/zinc/01/58/86/571015886.db2.gz ACXPUEHGZZMXKG-LJQANCHMSA-N -1 0 358.434 4.076 40 0 FIABRM Cc1ccc2[nH]c(-c3ccc(NS(=O)(=O)c4ccccc4)cc3)nc2c1 ZINC000225269805 571025359 /nfs/dbraw/zinc/02/53/59/571025359.db2.gz AJOYHCITCRUGAF-UHFFFAOYSA-N -1 0 363.442 4.339 40 0 FIABRM Cc1ccc(-c2nnc([N-]S(=O)(=O)c3c(C)cc(C)cc3C)s2)cc1 ZINC000225688845 571056291 /nfs/dbraw/zinc/05/62/91/571056291.db2.gz LFDZSGWYMHLWSO-UHFFFAOYSA-N -1 0 373.503 4.240 40 0 FIABRM O=C([O-])/C=C/c1ccc(OCc2cccc(F)c2)c(Br)c1 ZINC000008378236 571073463 /nfs/dbraw/zinc/07/34/63/571073463.db2.gz GYNZXNANSWRUHX-FNORWQNLSA-N -1 0 351.171 4.265 40 0 FIABRM COc1ccc(-c2ccc(CCC(=O)[O-])n2CCOc2ccccc2)cc1 ZINC000033653769 571085290 /nfs/dbraw/zinc/08/52/90/571085290.db2.gz QULIGLBHGSBVSV-UHFFFAOYSA-N -1 0 365.429 4.260 40 0 FIABRM 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