smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[C@H](NC(=O)COc1ccccc1C)c1ccc(S(C)(=O)=O)cc1 ZINC000217828707 522392543 /nfs/dbraw/zinc/39/25/43/522392543.db2.gz DDALBEMKXWNWPM-KRWDZBQOSA-N 0 0 361.463 3.045 40 70 FGIBRN Cc1ccc([C@@H](C)NC(=O)c2cccc(NS(C)(=O)=O)c2C)cc1C ZINC000218580552 525717266 /nfs/dbraw/zinc/71/72/66/525717266.db2.gz UATIGMCPKRUJNZ-OAHLLOKOSA-N 0 0 360.479 3.474 40 70 FGIBRN CCN(c1ccc(C(=O)NCCCc2ccc(C)cc2)cc1)S(C)(=O)=O ZINC000218778677 206374790 /nfs/dbraw/zinc/37/47/90/206374790.db2.gz OREBSGXDCJFGFD-UHFFFAOYSA-N 0 0 374.506 3.144 40 70 FGIBRN O=C1CS[C@@H](c2cn(Cc3ccccc3Cl)nn2)N1Cc1ccco1 ZINC000216684415 496991243 /nfs/dbraw/zinc/99/12/43/496991243.db2.gz KHJQRSGWKCFTNA-KRWDZBQOSA-N 0 0 374.853 3.347 40 70 FGIBRN COc1ccc(CN2CCO[C@H]2c2cn(Cc3ccccc3F)nn2)cc1 ZINC000216778216 496991682 /nfs/dbraw/zinc/99/16/82/496991682.db2.gz CISBTWNVXSONFG-FQEVSTJZSA-N 0 0 368.412 3.005 40 70 FGIBRN COc1ccc(CN2CCO[C@H]2c2cn(Cc3cccc(C)c3)nn2)cc1 ZINC000216777649 496992048 /nfs/dbraw/zinc/99/20/48/496992048.db2.gz VBHLOBSPFOZCGN-NRFANRHFSA-N 0 0 364.449 3.174 40 70 FGIBRN CC(C)Oc1cccc(NC(=O)c2ccc(N(C)S(C)(=O)=O)cc2)c1 ZINC000218331940 206368356 /nfs/dbraw/zinc/36/83/56/206368356.db2.gz QSCGDJZIJGFAGD-UHFFFAOYSA-N 0 0 362.451 3.122 40 70 FGIBRN Cc1ccc([C@H](C)NC(=O)c2ccc(N(C)S(C)(=O)=O)cc2)cc1C ZINC000218336868 206370372 /nfs/dbraw/zinc/37/03/72/206370372.db2.gz MDOQRBCKNMWSBI-HNNXBMFYSA-N 0 0 360.479 3.190 40 70 FGIBRN CCOc1ccccc1Nc1cc(N2CCN(C)CC2)nc(SC)n1 ZINC000216852005 521555673 /nfs/dbraw/zinc/55/56/73/521555673.db2.gz FNINZFOYJURRBG-UHFFFAOYSA-N 0 0 359.499 3.093 40 70 FGIBRN CC[C@H](NC(=O)COc1ccccc1OC)c1ccc(OC)c(OC)c1 ZINC000217948096 522393464 /nfs/dbraw/zinc/39/34/64/522393464.db2.gz MEWYGUSRIXEGCS-HNNXBMFYSA-N 0 0 359.422 3.359 40 70 FGIBRN CC[C@@H](NC(=O)COc1ccccc1OC)c1ccc(OC)c(OC)c1 ZINC000217948013 522688928 /nfs/dbraw/zinc/68/89/28/522688928.db2.gz MEWYGUSRIXEGCS-OAHLLOKOSA-N 0 0 359.422 3.359 40 70 FGIBRN COc1ccccc1-c1nnc([C@H]2CCCN(C(=O)c3ccco3)C2)o1 ZINC000216652207 568133449 /nfs/dbraw/zinc/13/34/49/568133449.db2.gz WUEYCNZXTLNPGP-ZDUSSCGKSA-N 0 0 353.378 3.358 40 70 FGIBRN Cc1ccc(Cn2cc([C@@H]3SCC(=O)N3Cc3ccccc3)nn2)cc1 ZINC000216680998 568134821 /nfs/dbraw/zinc/13/48/21/568134821.db2.gz OVANHZVWMGMXQD-FQEVSTJZSA-N 0 0 364.474 3.409 40 70 FGIBRN COc1ccc(OC[C@@H](C)NC(=O)[C@H](C)Oc2ccc(OC)cc2)cc1 ZINC000218749524 206372922 /nfs/dbraw/zinc/37/29/22/206372922.db2.gz PISRALKOGFDGSS-CABCVRRESA-N 0 0 359.422 3.055 40 70 FGIBRN COc1cccc(-c2nnc([C@H]3CCCN(C(=O)c4ccco4)C3)o2)c1 ZINC000216654515 206359868 /nfs/dbraw/zinc/35/98/68/206359868.db2.gz AXIMWQFWECBDOP-AWEZNQCLSA-N 0 0 353.378 3.358 40 70 FGIBRN CC[C@@H](NC(=O)[C@H]1COc2ccccc2O1)c1ccc(OC)c(OC)c1 ZINC000218300265 206369052 /nfs/dbraw/zinc/36/90/52/206369052.db2.gz GAIRMGPFOQMKNX-AUUYWEPGSA-N 0 0 357.406 3.111 40 70 FGIBRN CN1C(=O)c2ccccc2N(C)[C@@H]1c1cn(Cc2ccc(Cl)cc2)nn1 ZINC000216757389 132271698 /nfs/dbraw/zinc/27/16/98/132271698.db2.gz VQTPISWIAXCRPL-SFHVURJKSA-N 0 0 367.840 3.200 40 70 FGIBRN CN1C(=O)c2ccccc2N(C)[C@H]1c1cn(Cc2ccc(Cl)cc2)nn1 ZINC000216757432 132271768 /nfs/dbraw/zinc/27/17/68/132271768.db2.gz VQTPISWIAXCRPL-GOSISDBHSA-N 0 0 367.840 3.200 40 70 FGIBRN O=C1CS[C@@H](c2cn(Cc3ccc(Cl)cc3)nn2)N1Cc1ccco1 ZINC000216684629 496991203 /nfs/dbraw/zinc/99/12/03/496991203.db2.gz AMMDVBBBGIVBAZ-KRWDZBQOSA-N 0 0 374.853 3.347 40 70 FGIBRN CCCOc1ccccc1CCCNC(=O)[C@@H]1COc2ccccc2O1 ZINC000218298597 520474360 /nfs/dbraw/zinc/47/43/60/520474360.db2.gz ZQHWFWFQYHMWBZ-FQEVSTJZSA-N 0 0 355.434 3.364 40 70 FGIBRN COc1ccccc1CCCNC(=O)c1cc(OC)c(OC)c(OC)c1 ZINC000218127499 524401914 /nfs/dbraw/zinc/40/19/14/524401914.db2.gz DMTLYCANESWJJV-UHFFFAOYSA-N 0 0 359.422 3.084 40 70 FGIBRN COc1ccc(OCC(=O)NCc2nc(-c3ccccc3Cl)no2)cc1 ZINC000217842620 524933767 /nfs/dbraw/zinc/93/37/67/524933767.db2.gz RDIFVRZRDCPZPF-UHFFFAOYSA-N 0 0 373.796 3.094 40 70 FGIBRN COc1ccccc1N1CCO[C@H]1c1cn(Cc2cccc(C)c2)nn1 ZINC000216762587 568138234 /nfs/dbraw/zinc/13/82/34/568138234.db2.gz LRPDVAKCKCZURF-FQEVSTJZSA-N 0 0 350.422 3.179 40 70 FGIBRN CC[C@@H](Oc1ccc(OC)cc1)C(=O)NCCCN(C)c1ccccc1 ZINC000218761362 206373471 /nfs/dbraw/zinc/37/34/71/206373471.db2.gz HUVILLRPYYUENC-HXUWFJFHSA-N 0 0 356.466 3.495 40 70 FGIBRN COc1ccc(OC[C@H](C)NC(=O)[C@H](C)Oc2ccc(OC)cc2)cc1 ZINC000218749573 206373539 /nfs/dbraw/zinc/37/35/39/206373539.db2.gz PISRALKOGFDGSS-GJZGRUSLSA-N 0 0 359.422 3.055 40 70 FGIBRN COc1cccc(-c2noc(CNC(=O)[C@H](C)Oc3cccc(C)c3)n2)c1 ZINC000218690402 206373560 /nfs/dbraw/zinc/37/35/60/206373560.db2.gz TVHQFRVBYFOKSL-AWEZNQCLSA-N 0 0 367.405 3.137 40 70 FGIBRN COc1cccc(-c2nnc([C@@H]3CCCN(C(=O)c4ccco4)C3)o2)c1 ZINC000216654468 206359578 /nfs/dbraw/zinc/35/95/78/206359578.db2.gz AXIMWQFWECBDOP-CQSZACIVSA-N 0 0 353.378 3.358 40 70 FGIBRN O=C1CS[C@@H](c2cn(Cc3cccc(Cl)c3)nn2)N1Cc1ccco1 ZINC000216684521 496991198 /nfs/dbraw/zinc/99/11/98/496991198.db2.gz OVQWTUVCWBSLKF-KRWDZBQOSA-N 0 0 374.853 3.347 40 70 FGIBRN COc1ccc(CN2CCO[C@@H]2c2cn(Cc3cccc(C)c3)nn2)cc1 ZINC000216777610 496992466 /nfs/dbraw/zinc/99/24/66/496992466.db2.gz VBHLOBSPFOZCGN-OAQYLSRUSA-N 0 0 364.449 3.174 40 70 FGIBRN COc1ccc(-c2noc(CNC(=O)/C=C/c3ccc(F)cc3)n2)cc1 ZINC000217914833 523290494 /nfs/dbraw/zinc/29/04/94/523290494.db2.gz NZAIWJLSCMDPAD-NYYWCZLTSA-N 0 0 353.353 3.214 40 70 FGIBRN COc1ccccc1N1CCO[C@H]1c1cn(Cc2ccc(C)cc2)nn1 ZINC000216762691 568138269 /nfs/dbraw/zinc/13/82/69/568138269.db2.gz WDUKMXULSLCUAD-FQEVSTJZSA-N 0 0 350.422 3.179 40 70 FGIBRN COc1cccc(N2CCO[C@H]2c2cn(Cc3ccccc3C)nn2)c1 ZINC000216764341 568138312 /nfs/dbraw/zinc/13/83/12/568138312.db2.gz WRDPYONKGPOALB-FQEVSTJZSA-N 0 0 350.422 3.179 40 70 FGIBRN CC[C@@H](Oc1ccc(OC)cc1)C(=O)NCc1nc(-c2cccs2)no1 ZINC000218760204 206373869 /nfs/dbraw/zinc/37/38/69/206373869.db2.gz OLLITHZSVDFVAZ-CQSZACIVSA-N 0 0 373.434 3.281 40 70 FGIBRN CCC[C@@H](C)NC(=O)c1ccc2c(c1)-c1ccccc1S(=O)(=O)N2C ZINC000216891144 132271522 /nfs/dbraw/zinc/27/15/22/132271522.db2.gz MBRJPALGQYBWOF-CYBMUJFWSA-N 0 0 358.463 3.411 40 70 FGIBRN O=C1CS[C@H](c2cn(Cc3cccc(Cl)c3)nn2)N1Cc1ccco1 ZINC000216684567 496991281 /nfs/dbraw/zinc/99/12/81/496991281.db2.gz OVQWTUVCWBSLKF-QGZVFWFLSA-N 0 0 374.853 3.347 40 70 FGIBRN CCC(C)(C)NC(=O)c1ccc2c(c1)-c1ccccc1S(=O)(=O)N2C ZINC000216891462 535360020 /nfs/dbraw/zinc/36/00/20/535360020.db2.gz JULWVDMUIGSSAN-UHFFFAOYSA-N 0 0 358.463 3.411 40 70 FGIBRN CCN(CC)C(=O)c1cc(C)c2c(c1)-c1ccccc1S(=O)(=O)N2C ZINC000216891706 132272023 /nfs/dbraw/zinc/27/20/23/132272023.db2.gz RAOOMSQLIRGOHH-UHFFFAOYSA-N 0 0 358.463 3.283 40 70 FGIBRN Cc1ccc(Cn2cc([C@@H]3SCC(=O)N3Cc3ccco3)nn2)cc1 ZINC000216684298 496991221 /nfs/dbraw/zinc/99/12/21/496991221.db2.gz WZWIRDQEZXSWSN-SFHVURJKSA-N 0 0 354.435 3.002 40 70 FGIBRN COc1ccc(OC[C@H](C)NC(=O)/C=C/c2ccc(OC)c(OC)c2)cc1 ZINC000217923366 524971517 /nfs/dbraw/zinc/97/15/17/524971517.db2.gz RHJAFNOEPMZWQK-MFMIUCCHSA-N 0 0 371.433 3.309 40 70 FGIBRN Cc1ccc([C@H](C)NC(=O)c2cccc(NS(C)(=O)=O)c2C)cc1C ZINC000218580632 525912680 /nfs/dbraw/zinc/91/26/80/525912680.db2.gz UATIGMCPKRUJNZ-HNNXBMFYSA-N 0 0 360.479 3.474 40 70 FGIBRN O=C(/C=C/c1ccc2c(c1)OCO2)NCCCN1CCCc2ccccc21 ZINC000217934017 527620390 /nfs/dbraw/zinc/62/03/90/527620390.db2.gz SIAUITDFGKQXGF-PKNBQFBNSA-N 0 0 364.445 3.388 40 70 FGIBRN COc1cccc(N2CCO[C@@H]2c2cn(Cc3ccc(C)cc3)nn2)c1 ZINC000216764509 568138331 /nfs/dbraw/zinc/13/83/31/568138331.db2.gz MCMAOEKLFHDNMQ-HXUWFJFHSA-N 0 0 350.422 3.179 40 70 FGIBRN Cc1ccc([C@H](C)NC(=O)c2ccccc2N(C)S(C)(=O)=O)cc1C ZINC000218343579 206370583 /nfs/dbraw/zinc/37/05/83/206370583.db2.gz OOVBGGVRQXSMRL-HNNXBMFYSA-N 0 0 360.479 3.190 40 70 FGIBRN CN1C(=O)c2ccccc2N(C)[C@@H]1c1cn(Cc2cccc(Cl)c2)nn1 ZINC000216757276 132271733 /nfs/dbraw/zinc/27/17/33/132271733.db2.gz WYBQHJKMRFKXBO-SFHVURJKSA-N 0 0 367.840 3.200 40 70 FGIBRN COc1ccccc1CCCNC(=O)/C=C/c1ccc(OC)c(OC)c1 ZINC000217923051 524399131 /nfs/dbraw/zinc/39/91/31/524399131.db2.gz ZTJPMPVLNAOUTK-ACCUITESSA-N 0 0 355.434 3.475 40 70 FGIBRN COc1cccc(Cn2cc([C@@H]3OCCN3c3cccc(C)c3)nn2)c1 ZINC000216760158 568138058 /nfs/dbraw/zinc/13/80/58/568138058.db2.gz GJPPYVVPSWXZNC-FQEVSTJZSA-N 0 0 350.422 3.179 40 70 FGIBRN C[C@@H](Oc1ccc(F)cc1)C(=O)N(C)Cc1nc(-c2cccs2)no1 ZINC000218707455 209670423 /nfs/dbraw/zinc/67/04/23/209670423.db2.gz YIKFNHDOXJTZIM-LLVKDONJSA-N 0 0 361.398 3.363 40 70 FGIBRN Cc1nc(Nc2ccc(C(F)(F)F)cc2)cc(N2CCN(C)CC2)n1 ZINC000216849527 132271474 /nfs/dbraw/zinc/27/14/74/132271474.db2.gz JDVXAQZQWFELBR-UHFFFAOYSA-N 0 0 351.376 3.299 40 70 FGIBRN Cc1cccc(CN2CCO[C@@H]2c2cn(Cc3ccc(F)cc3)nn2)c1 ZINC000216776363 496991970 /nfs/dbraw/zinc/99/19/70/496991970.db2.gz AJYMNTPQJWKOIG-HXUWFJFHSA-N 0 0 352.413 3.305 40 70 FGIBRN CCN(c1ccc(C(=O)NCCCc2cccc(C)c2)cc1)S(C)(=O)=O ZINC000218778793 497004820 /nfs/dbraw/zinc/00/48/20/497004820.db2.gz LXZNIJGTAGNMPI-UHFFFAOYSA-N 0 0 374.506 3.144 40 70 FGIBRN Cc1ccc(-c2noc(CNC(=O)[C@@H](C)Oc3ccc(F)cc3)n2)cc1 ZINC000218704714 497004966 /nfs/dbraw/zinc/00/49/66/497004966.db2.gz QAHBQQGDXOPHJJ-CYBMUJFWSA-N 0 0 355.369 3.268 40 70 FGIBRN CC[C@H](Oc1ccc(OC)cc1)C(=O)NCCCN(C)c1ccccc1 ZINC000218761402 209671440 /nfs/dbraw/zinc/67/14/40/209671440.db2.gz HUVILLRPYYUENC-FQEVSTJZSA-N 0 0 356.466 3.495 40 70 FGIBRN COc1ccc2c(c1)OC(C)(C)C[C@H]2NC(=O)[C@H]1COc2ccccc2O1 ZINC000218300087 209665145 /nfs/dbraw/zinc/66/51/45/209665145.db2.gz DEYURRWQBYIOBG-DNVCBOLYSA-N 0 0 369.417 3.254 40 70 FGIBRN Cc1ccc(C(=O)NC(C(C)C)C(C)C)cc1S(=O)(=O)N1CCCC1 ZINC000218507720 497003887 /nfs/dbraw/zinc/00/38/87/497003887.db2.gz XLTSMSXVALGEAM-UHFFFAOYSA-N 0 0 366.527 3.190 40 70 FGIBRN COc1ccc(-c2noc(CNC(=S)Nc3ccccc3)n2)c(OC)c1 ZINC000217937922 523291300 /nfs/dbraw/zinc/29/13/00/523291300.db2.gz MHPFRFUCSOYMSP-UHFFFAOYSA-N 0 0 370.434 3.240 40 70 FGIBRN COc1cccc(-c2nnc([C@H]3CCCN(C(=O)c4cccnc4)C3)o2)c1 ZINC000216654738 568133575 /nfs/dbraw/zinc/13/35/75/568133575.db2.gz SSDPPPGQZSUQID-INIZCTEOSA-N 0 0 364.405 3.160 40 70 FGIBRN Cc1ccc([C@H](C)NC(=O)[C@@H](C)N(c2ccccc2)S(C)(=O)=O)cc1C ZINC000218289111 209664355 /nfs/dbraw/zinc/66/43/55/209664355.db2.gz FOUVWJOMAXAYSZ-DLBZAZTESA-N 0 0 374.506 3.335 40 70 FGIBRN Cc1ccc([C@H](C)NC(=O)c2ccc(NS(C)(=O)=O)c(C)c2)cc1C ZINC000218598249 497003143 /nfs/dbraw/zinc/00/31/43/497003143.db2.gz RQVMHTSMFLEVCX-HNNXBMFYSA-N 0 0 360.479 3.474 40 70 FGIBRN COc1cccc(N2CCO[C@@H]2c2cn(Cc3ccccc3C)nn2)c1 ZINC000216764294 568138294 /nfs/dbraw/zinc/13/82/94/568138294.db2.gz WRDPYONKGPOALB-HXUWFJFHSA-N 0 0 350.422 3.179 40 70 FGIBRN Cc1ccc(C)c([C@@H](C)NC(=O)[C@@H](C)N(c2ccccc2)S(C)(=O)=O)c1 ZINC000218284106 209665467 /nfs/dbraw/zinc/66/54/67/209665467.db2.gz YZLZQWPDWRSWQO-IAGOWNOFSA-N 0 0 374.506 3.335 40 70 FGIBRN COc1ccc2c(c1)[C@H](NC(=O)[C@@H]1COc3ccccc3O1)CC(C)(C)O2 ZINC000218299748 497001431 /nfs/dbraw/zinc/00/14/31/497001431.db2.gz YYTNYQWWKXMQSB-BEFAXECRSA-N 0 0 369.417 3.254 40 70 FGIBRN Cc1cccc(-c2noc(CNC(=O)[C@H](C)Oc3ccc(F)cc3)n2)c1 ZINC000218704625 497004857 /nfs/dbraw/zinc/00/48/57/497004857.db2.gz RZIFFYGMUYXTSY-ZDUSSCGKSA-N 0 0 355.369 3.268 40 70 FGIBRN COc1ccc(-c2noc(CNC(=O)/C=C/c3ccccc3OC)n2)cc1 ZINC000217968828 523291243 /nfs/dbraw/zinc/29/12/43/523291243.db2.gz QREKDSPGEMNCJJ-FMIVXFBMSA-N 0 0 365.389 3.083 40 70 FGIBRN Cc1ccccc1Cn1cc([C@@H]2SCC(=O)N2Cc2ccccc2)nn1 ZINC000216680801 568134698 /nfs/dbraw/zinc/13/46/98/568134698.db2.gz KFQNIINTWIZFKY-FQEVSTJZSA-N 0 0 364.474 3.409 40 70 FGIBRN O=C1CS[C@H](c2cn(Cc3ccccc3F)nn2)N1Cc1ccccc1 ZINC000216682055 568134763 /nfs/dbraw/zinc/13/47/63/568134763.db2.gz GEAKBEQFIDLTPG-LJQANCHMSA-N 0 0 368.437 3.240 40 70 FGIBRN COc1ccc(CN2CCO[C@@H]2c2cn(Cc3ccc(C)cc3)nn2)cc1 ZINC000216777731 263457878 /nfs/dbraw/zinc/45/78/78/263457878.db2.gz FPADBHQAXUCWTB-OAQYLSRUSA-N 0 0 364.449 3.174 40 70 FGIBRN COc1cccc(N2CCO[C@H]2c2cn(Cc3ccccc3F)nn2)c1 ZINC000216764999 496991878 /nfs/dbraw/zinc/99/18/78/496991878.db2.gz HSQMPMAJTDIFEN-IBGZPJMESA-N 0 0 354.385 3.010 40 70 FGIBRN 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