smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(=O)N1N=C(c2ccccc2[N+](=O)[O-])O[C@H]1c1cc([N+](=O)[O-])ccc1O ZINC000020946063 539678955 /nfs/dbraw/zinc/67/89/55/539678955.db2.gz YHVKHTSKDGHGLZ-INIZCTEOSA-N 0 2 372.293 2.448 50 10 FECALN COc1ccc(N2C(=O)NC(=O)C(=Cc3ccc4c(c3)OCO4)C2=O)cc1 ZINC000001228970 132381384 /nfs/dbraw/zinc/38/13/84/132381384.db2.gz BUBHMAYPIGEYLF-RIYZIHGNSA-N 0 2 366.329 2.090 50 10 FECALN COC(=O)c1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc1 ZINC000005186522 539404571 /nfs/dbraw/zinc/40/45/71/539404571.db2.gz YSPYZOSZFJRGIJ-LFIBNONCSA-N 0 2 364.357 2.448 50 10 FECALN COc1ccccc1NC=C1C(=O)NC(=O)N(c2ccc(F)cc2)C1=O ZINC000002892927 132384257 /nfs/dbraw/zinc/38/42/57/132384257.db2.gz JVYGHUCEQLSSAH-RAXLEYEMSA-N 0 2 355.325 2.413 50 10 FECALN Cc1[nH]n(-c2ccccc2C)c(=O)c1C=Nc1ccc(S(N)(=O)=O)cc1 ZINC000095470897 542972727 /nfs/dbraw/zinc/97/27/27/542972727.db2.gz XCNYWHJJTFWULR-LFIBNONCSA-N 0 2 370.434 2.361 50 10 FECALN COc1ccc(NC=C2C(=O)NC(=O)N(c3ccccc3OC)C2=O)cc1 ZINC000002892680 536655238 /nfs/dbraw/zinc/65/52/38/536655238.db2.gz OFFCJEYHBBLBAY-KAMYIIQDSA-N 0 2 367.361 2.283 50 10 FECALN COc1ccccc1/C=C1/C(=O)NC(=O)N(c2ccc3c(c2)OCO3)C1=O ZINC000000886162 536982323 /nfs/dbraw/zinc/98/23/23/536982323.db2.gz GHBAXBPSQSZGHS-JYRVWZFOSA-N 0 2 366.329 2.090 50 10 FECALN COc1ccc(N2C(=O)NC(=O)C(=Cc3ccccc3OC)C2=O)cc1 ZINC000004991298 539398467 /nfs/dbraw/zinc/39/84/67/539398467.db2.gz BRWITMPBHYAPHO-RVDMUPIBSA-N 0 2 352.346 2.370 50 10 FECALN COC(=O)c1ccc(NC=C2C(=O)NC(=O)N(c3ccccc3)C2=O)cc1 ZINC000005798264 539417358 /nfs/dbraw/zinc/41/73/58/539417358.db2.gz SGZOSVIVBDGJKT-RVDMUPIBSA-N 0 2 365.345 2.052 50 10 FECALN COc1cc(NS(=O)(=O)c2ccccc2F)ccc1NS(C)(=O)=O ZINC000032088212 539928949 /nfs/dbraw/zinc/92/89/49/539928949.db2.gz OINZTGMGXLXMMK-UHFFFAOYSA-N 0 2 374.415 2.007 50 10 FECALN COc1cccc(N2C(=O)NC(=O)C(=Cc3ccc(O)c(OC)c3)C2=O)c1 ZINC000005043803 132256174 /nfs/dbraw/zinc/25/61/74/132256174.db2.gz NBHPYQZJVVFLJX-ZSOIEALJSA-N 0 2 368.345 2.076 50 10 FECALN O=C1NC(=O)N(c2ccccc2)C(=O)C1=CNc1ccccc1[N+](=O)[O-] ZINC000005616818 539413713 /nfs/dbraw/zinc/41/37/13/539413713.db2.gz LHJJUWAYXVQGLR-ZRDIBKRKSA-N 0 2 352.306 2.174 50 10 FECALN Cc1ccc(N2NC(=O)/C(=C/c3cc([N+](=O)[O-])ccc3O)C2=O)cc1C ZINC000016667403 539636084 /nfs/dbraw/zinc/63/60/84/539636084.db2.gz DVZWUMZLZBYLSE-DHDCSXOGSA-N 0 2 353.334 2.379 50 10 FECALN COc1ccc(/C=C2\C(=O)NC(=O)N(c3ccccc3)C2=O)c(OC)c1 ZINC000022107383 539691180 /nfs/dbraw/zinc/69/11/80/539691180.db2.gz FSCRUHIBNVEGKN-XNTDXEJSSA-N 0 2 352.346 2.370 50 10 FECALN CC(=O)N1N=C(c2ccccc2[N+](=O)[O-])O[C@@H]1c1cc([N+](=O)[O-])ccc1O ZINC000020946058 204740804 /nfs/dbraw/zinc/74/08/04/204740804.db2.gz YHVKHTSKDGHGLZ-MRXNPFEDSA-N 0 2 372.293 2.448 50 10 FECALN CC(=O)N(C)c1ccc(NS(=O)(=O)c2cccc3nsnc32)cc1 ZINC000006706639 206242795 /nfs/dbraw/zinc/24/27/95/206242795.db2.gz OQPIOGMXIYNWIF-UHFFFAOYSA-N 0 2 362.436 2.475 50 10 FECALN COC(=O)c1ccccc1NC=C1C(=O)NC(=O)N(c2ccccc2)C1=O ZINC000100713249 536818224 /nfs/dbraw/zinc/81/82/24/536818224.db2.gz QBAOEAVDZSMISY-KAMYIIQDSA-N 0 2 365.345 2.052 50 10 FECALN O=C1NC(=O)N(c2ccccc2)C(=O)C1=CNc1ccc([N+](=O)[O-])cc1 ZINC000005061790 539400897 /nfs/dbraw/zinc/40/08/97/539400897.db2.gz NFCVKPXBKXLFJK-GXDHUFHOSA-N 0 2 352.306 2.174 50 10 FECALN CSc1ncc(/C=C2/C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cn1 ZINC000012731433 539571024 /nfs/dbraw/zinc/57/10/24/539571024.db2.gz KGPYBXICJRCAHH-QPEQYQDCSA-N 0 2 354.391 2.173 50 10 FECALN COC(=O)[C@H](C)N1C(=O)/C(=C/c2ccc(O)c([N+](=O)[O-])c2)SC1=S ZINC000016711911 539635815 /nfs/dbraw/zinc/63/58/15/539635815.db2.gz SEYRALOSZSLTAC-KSRYWAHESA-N 0 2 368.392 2.063 50 10 FECALN O=C1NC(=O)N(c2ccccc2)C(=O)C1=CNc1ccccc1[N+](=O)[O-] ZINC000100638474 132233167 /nfs/dbraw/zinc/23/31/67/132233167.db2.gz LHJJUWAYXVQGLR-BENRWUELSA-N 0 2 352.306 2.174 50 10 FECALN COc1ccc(N2C(=O)NC(=O)C(=CNc3ccc(F)cc3)C2=O)cc1 ZINC000102895991 132236219 /nfs/dbraw/zinc/23/62/19/132236219.db2.gz AEAAUXIBQWKFQR-XNTDXEJSSA-N 0 2 355.325 2.413 50 10 FECALN CCOc1ccccc1N1C(=O)NC(=O)C(=CNN2CCCCCC2)C1=O ZINC000005046108 539400988 /nfs/dbraw/zinc/40/09/88/539400988.db2.gz OEUPNBWZUFOENQ-BUHFOSPRSA-N 0 2 372.425 2.137 50 10 FECALN CN(C)c1ccc(/C=C2/C(=O)NC(=O)N(c3ccccc3O)C2=O)cc1 ZINC000000755198 132378311 /nfs/dbraw/zinc/37/83/11/132378311.db2.gz HYEXRLOGSDUECS-KAMYIIQDSA-N 0 2 351.362 2.125 50 10 FECALN CNS(=O)(=O)c1ccc(N=Cc2c(C)[nH]n(-c3ccccc3)c2=O)cc1 ZINC000100273401 543025041 /nfs/dbraw/zinc/02/50/41/543025041.db2.gz ZFEANDFLEKWTMZ-SFQUDFHCSA-N 0 2 370.434 2.313 50 10 FECALN O=C(c1ccc(NS(=O)(=O)c2cccc3nonc32)cc1)N1CCCC1 ZINC000017076203 539639075 /nfs/dbraw/zinc/63/90/75/539639075.db2.gz RVXGLDQIVJHEHE-UHFFFAOYSA-N 0 2 372.406 2.260 50 10 FECALN COc1cc(C(=O)NCc2cc([N+](=O)[O-])ccc2O)cc(OC)c1OC ZINC000035325360 208122785 /nfs/dbraw/zinc/12/27/85/208122785.db2.gz QSZJTEBIJVAQTN-UHFFFAOYSA-N 0 2 362.338 2.256 50 10 FECALN O=C1NC(=O)N(c2ccc(O)cc2)C(=O)/C1=C/c1ccc(O)c(Cl)c1 ZINC000001174878 132380685 /nfs/dbraw/zinc/38/06/85/132380685.db2.gz WZKSRVSOUBFNGD-KPKJPENVSA-N 0 2 358.737 2.418 50 10 FECALN O=C1NC(=O)N(c2ccccc2)C(=O)C1=CNc1ccc([N+](=O)[O-])cc1 ZINC000100640333 132233093 /nfs/dbraw/zinc/23/30/93/132233093.db2.gz NFCVKPXBKXLFJK-UVTDQMKNSA-N 0 2 352.306 2.174 50 10 FECALN COc1cccc(/C=C2/C(=O)NC(=O)N(c3cccc(C)c3)C2=O)c1O ZINC000015723107 539622332 /nfs/dbraw/zinc/62/23/32/539622332.db2.gz CEKRVLMKUYHSKU-UVTDQMKNSA-N 0 2 352.346 2.376 50 10 FECALN COc1ccc(N2C(=O)NC(=O)C(=CNc3ccc(F)cc3)C2=O)cc1 ZINC000017027999 539638669 /nfs/dbraw/zinc/63/86/69/539638669.db2.gz AEAAUXIBQWKFQR-GDNBJRDFSA-N 0 2 355.325 2.413 50 10 FECALN CCOC(=O)c1cnc2c(N=Nc3cccc(OC)c3)c(=O)[nH]n2c1N ZINC000004666061 207034903 /nfs/dbraw/zinc/03/49/03/207034903.db2.gz SBEHXTUEGGFPJQ-FMQUCBEESA-N 0 2 356.342 2.206 50 10 FECALN Cc1ccc(N2C(=O)NC(=O)C(=CNc3cccc(N)c3)C2=O)cc1C ZINC000005740032 539416595 /nfs/dbraw/zinc/41/65/95/539416595.db2.gz ZRJGDBKBPWDHIK-MHWRWJLKSA-N 0 2 350.378 2.464 50 10 FECALN CCOc1ccccc1N1C(=O)NC(=O)C(=CNN2CCCCC2)C1=O ZINC000006784212 539437473 /nfs/dbraw/zinc/43/74/73/539437473.db2.gz ASNSIYFJACYENW-SEYXRHQNSA-N 0 2 358.398 2.383 50 10 FECALN COC(=O)[C@@H](C)N1C(=O)/C(=C/c2ccc(O)c([N+](=O)[O-])c2)SC1=S ZINC000016711908 539635857 /nfs/dbraw/zinc/63/58/57/539635857.db2.gz SEYRALOSZSLTAC-KLDHPSGWSA-N 0 2 368.392 2.063 50 10 FECALN Cc1cccc(N2C(=O)NC(=O)C(=CNc3ccc4c(c3)OCO4)C2=O)c1 ZINC000016662471 539635325 /nfs/dbraw/zinc/63/53/25/539635325.db2.gz UEUYSDXOODRJPZ-ZROIWOOFSA-N 0 2 365.345 2.303 50 10 FECALN Cc1[nH]n(-c2ccc(C)cc2)c(=O)c1C=Nc1ccc(S(N)(=O)=O)cc1 ZINC000005647233 207110423 /nfs/dbraw/zinc/11/04/23/207110423.db2.gz DYGBXEKHZSPMTQ-GZTJUZNOSA-N 0 2 370.434 2.361 50 10 FECALN COc1cccc(/C=C2\C(=O)NC(=O)N(c3ccccc3)C2=O)c1OC ZINC000001085302 537078209 /nfs/dbraw/zinc/07/82/09/537078209.db2.gz GPFFMRJBQOQJPA-SDNWHVSQSA-N 0 2 352.346 2.370 50 10 FECALN Cc1cccc(N2C(=O)NC(=O)C(=CNc3ccccc3[N+](=O)[O-])C2=O)c1 ZINC000095471489 132211425 /nfs/dbraw/zinc/21/14/25/132211425.db2.gz DOFCRVBDLZRCHR-RAXLEYEMSA-N 0 2 366.333 2.482 50 10 FECALN CC(=O)Nc1cccc(NC=C2C(=O)NC(=O)N(c3ccccc3)C2=O)c1 ZINC000059922804 534753653 /nfs/dbraw/zinc/75/36/53/534753653.db2.gz BGRGXMDDZWJWSG-WJDWOHSUSA-N 0 2 364.361 2.224 50 10 FECALN CC(=O)c1cc(C)n(-c2ccc(C(=O)N[C@@H](C)c3n[nH]c(=O)[nH]3)cc2)c1C ZINC000217189691 548679781 /nfs/dbraw/zinc/67/97/81/548679781.db2.gz SZRNWZKATALQRR-NSHDSACASA-N 0 2 367.409 2.199 50 10 FECALN O=C1CSC(=S)N1c1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000585152380 571235244 /nfs/dbraw/zinc/23/52/44/571235244.db2.gz WNCDXIMYEJIQCT-UHFFFAOYSA-N 0 2 371.490 2.309 50 10 FECALN COc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)ccc1O ZINC000013635243 539589649 /nfs/dbraw/zinc/58/96/49/539589649.db2.gz LBNAOZUAVXVSMP-ZROIWOOFSA-N 0 2 352.346 2.376 50 10 FECALN COc1ccc(/C=C2\C(=O)NC(=O)N(c3cccc(OC)c3)C2=O)cc1 ZINC000001193093 536597404 /nfs/dbraw/zinc/59/74/04/536597404.db2.gz YAAZFGGVQMALGU-MHWRWJLKSA-N 0 2 352.346 2.370 50 10 FECALN COc1cccc(N2C(=O)NC(=O)C(=Cc3ccc(O)c(OC)c3)C2=O)c1 ZINC000000722460 210266287 /nfs/dbraw/zinc/26/62/87/210266287.db2.gz NBHPYQZJVVFLJX-RIYZIHGNSA-N 0 2 368.345 2.076 50 10 FECALN COc1cc(/C=C2/C(=O)NN(c3cccc(C)c3)C2=O)cc([N+](=O)[O-])c1O ZINC000036384511 539989210 /nfs/dbraw/zinc/98/92/10/539989210.db2.gz OVGKGOCKQDNRIG-QPEQYQDCSA-N 0 2 369.333 2.079 50 10 FECALN COc1ccc(OC)c(N2C(=O)NC(=O)C(=Cc3ccsc3)C2=O)c1 ZINC000004473821 132254644 /nfs/dbraw/zinc/25/46/44/132254644.db2.gz LFEGJJIJFWDABE-GHXNOFRVSA-N 0 2 358.375 2.432 50 10 FECALN COc1ccc(/C=C2\C(=O)NC(=O)N(c3ccccc3C)C2=O)cc1O ZINC000001192552 536598204 /nfs/dbraw/zinc/59/82/04/536598204.db2.gz GNIGVXFSKSXAAO-UKTHLTGXSA-N 0 2 352.346 2.376 50 10 FECALN Cc1cccc(N2C(=O)NC(=O)C(=CNNc3ccccc3C)C2=O)c1 ZINC000005548076 539412712 /nfs/dbraw/zinc/41/27/12/539412712.db2.gz PVPLOUFOTUYGTE-PTNGSMBKSA-N 0 2 350.378 2.387 50 10 FECALN O=C1NC(=O)N(c2ccc(F)cc2)C(=O)C1=CNc1ccc2c(c1)OCO2 ZINC000016662488 539635291 /nfs/dbraw/zinc/63/52/91/539635291.db2.gz WGJBDYQYPTVKBH-JYRVWZFOSA-N 0 2 369.308 2.133 50 10 FECALN CN1C(=O)CCc2cc(NS(=O)(=O)c3cccc4nsnc43)ccc21 ZINC000096399780 132225191 /nfs/dbraw/zinc/22/51/91/132225191.db2.gz LPURGGMMVCARNW-UHFFFAOYSA-N 0 2 374.447 2.401 50 10 FECALN COc1ccccc1N1C(=O)NC(=O)C(=Cc2ccc(N(C)C)cc2)C1=O ZINC000001233278 132381290 /nfs/dbraw/zinc/38/12/90/132381290.db2.gz ODEBNRJOZAXRLV-NTCAYCPXSA-N 0 2 365.389 2.428 50 10 FECALN CCOc1ccc(N2C(=O)NC(=O)C(=CNc3cccc(O)c3)C2=O)cc1 ZINC000005565287 539412797 /nfs/dbraw/zinc/41/27/97/539412797.db2.gz GNUFDIOCCWSHFC-WJDWOHSUSA-N 0 2 367.361 2.370 50 10 FECALN COc1ccccc1N1C(=O)NC(=O)C(=CNc2ccc(F)cc2)C1=O ZINC000018100221 539646335 /nfs/dbraw/zinc/64/63/35/539646335.db2.gz DXSDAJXENXYZBM-JLHYYAGUSA-N 0 2 355.325 2.413 50 10 FECALN COc1cccc(N2C(=O)NC(=O)C(=Cc3ccc(N(C)C)cc3)C2=O)c1 ZINC000001056665 132379884 /nfs/dbraw/zinc/37/98/84/132379884.db2.gz SACIIOIPFJSPMI-GZTJUZNOSA-N 0 2 365.389 2.428 50 10 FECALN COc1ccc(C(C)=O)cc1CC(=O)NCc1cc([N+](=O)[O-])ccc1O ZINC000023141126 211378183 /nfs/dbraw/zinc/37/81/83/211378183.db2.gz ZMPZGRREVSVTTR-UHFFFAOYSA-N 0 2 358.350 2.371 50 10 FECALN COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)ccc1O ZINC000001192764 132380852 /nfs/dbraw/zinc/38/08/52/132380852.db2.gz LBNAOZUAVXVSMP-NTEUORMPSA-N 0 2 352.346 2.376 50 10 FECALN CSc1ncc(/C=C2/C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cn1 ZINC000015856572 136150879 /nfs/dbraw/zinc/15/08/79/136150879.db2.gz NBOATYYKPNOAGH-SDQBBNPISA-N 0 2 358.354 2.004 50 10 FECALN CC(=O)Nc1cccc(NC=C2C(=O)NC(=O)N(c3ccccc3)C2=O)c1 ZINC000101350270 222272138 /nfs/dbraw/zinc/27/21/38/222272138.db2.gz BGRGXMDDZWJWSG-LFIBNONCSA-N 0 2 364.361 2.224 50 10 FECALN CCOC(=O)c1cnc2c(N=Nc3cccc(OC)c3)c(=O)[nH]n2c1N ZINC000252627775 549674749 /nfs/dbraw/zinc/67/47/49/549674749.db2.gz SBEHXTUEGGFPJQ-UHFFFAOYSA-N 0 2 356.342 2.206 50 10 FECALN COc1ccc(N2C(=O)NC(=O)C(=Cc3cccc(OC)c3)C2=O)cc1 ZINC000006793608 539437505 /nfs/dbraw/zinc/43/75/05/539437505.db2.gz ANSYEORLDWLYJU-LFIBNONCSA-N 0 2 352.346 2.370 50 10 FECALN COc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(O)c(OC)c3)C2=O)cc1 ZINC000001434898 132382035 /nfs/dbraw/zinc/38/20/35/132382035.db2.gz FEJWJIBSRLSJBZ-NTEUORMPSA-N 0 2 368.345 2.076 50 10 FECALN O=C1NN(c2ccc(F)c(Cl)c2)C(=O)/C1=C/c1ccc([N+](=O)[O-])o1 ZINC000095698927 542982509 /nfs/dbraw/zinc/98/25/09/542982509.db2.gz MSYMKEYWUWVZQY-RMKNXTFCSA-N 0 2 351.677 2.442 50 10 FECALN O=C1NC(=O)N(c2ccc(F)cc2)C(=O)/C1=C\c1ccc2c(c1)OCO2 ZINC000004859636 539393730 /nfs/dbraw/zinc/39/37/30/539393730.db2.gz IHSFPUXDLCDFJM-QPEQYQDCSA-N 0 2 354.293 2.221 50 10 FECALN Cc1ccc(N2NC(=O)/C(=C/c3cccc([N+](=O)[O-])c3O)C2=O)cc1C ZINC000012338893 539556428 /nfs/dbraw/zinc/55/64/28/539556428.db2.gz QVZZYVKWNLHGQX-ZROIWOOFSA-N 0 2 353.334 2.379 50 10 FECALN O=C1NC(=O)N(c2ccccc2)C(=O)C1=CNc1cccc([N+](=O)[O-])c1 ZINC000005650181 539414650 /nfs/dbraw/zinc/41/46/50/539414650.db2.gz 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