smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc([N+](=O)[O-])cc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(F)c3)C2=O)c1O ZINC000409229113 557015573 /nfs/dbraw/zinc/01/55/73/557015573.db2.gz JYTCHRHNTLQTMX-GIDUJCDVSA-N 0 1 447.400 3.123 40 5 IGBBMN CCCCCCn1ccc2nc3ccn(-c4n[nH]c(C)c4C(=O)OCC)c(=O)c3cc2c1=O ZINC000040399090 556641457 /nfs/dbraw/zinc/64/14/57/556641457.db2.gz KAKJKPYNNZXMKA-UHFFFAOYSA-N 0 1 449.511 3.489 40 5 IGBBMN Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3ccc([N+](=O)[O-])c(C)c3)cc2)n1 ZINC000013883103 556748036 /nfs/dbraw/zinc/74/80/36/556748036.db2.gz QIBSXJMHCIZXDQ-UHFFFAOYSA-N 0 1 441.469 3.363 40 5 IGBBMN O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1ccc([N+](=O)[O-])cc1Cl ZINC000013882994 556748220 /nfs/dbraw/zinc/74/82/20/556748220.db2.gz SRPDAXSCOPYMRU-UHFFFAOYSA-N 0 1 433.833 3.091 40 5 IGBBMN CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3)C2=O)cc([N+](=O)[O-])c1O ZINC000106710799 557531653 /nfs/dbraw/zinc/53/16/53/557531653.db2.gz GQJZXSKMVZQFAP-YBEGLDIGSA-N 0 1 443.437 3.374 40 5 IGBBMN COc1cc(OC)cc(-c2n[nH]c(SCC(=O)Nc3ccc([N+](=O)[O-])c(OC)c3)n2)c1 ZINC000408550544 557416151 /nfs/dbraw/zinc/41/61/51/557416151.db2.gz DGURVLRWNNLECL-UHFFFAOYSA-N 0 1 445.457 3.137 40 5 IGBBMN O=[N+]([O-])c1cccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3)cc2)c1 ZINC000033400942 557808069 /nfs/dbraw/zinc/80/80/69/557808069.db2.gz UXANMEMITBNACN-UHFFFAOYSA-N 0 1 433.467 3.196 40 5 IGBBMN COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(F)c3)C2=O)cc([N+](=O)[O-])c1O ZINC000409248843 556635856 /nfs/dbraw/zinc/63/58/56/556635856.db2.gz RPJUNYHZYLRSOF-VIZOYTHASA-N 0 1 447.400 3.123 40 5 IGBBMN COc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nc(-c2ccc(NC(C)=O)cc2)n[nH]1 ZINC000408674884 556066061 /nfs/dbraw/zinc/06/60/61/556066061.db2.gz LLLJJPKNJDCNLX-UHFFFAOYSA-N 0 1 442.457 3.078 40 5 IGBBMN COc1cc(/C=C2/NC(=O)NC2=O)c(Br)cc1OCc1ccc([N+](=O)[O-])cc1 ZINC000408916941 556888623 /nfs/dbraw/zinc/88/86/23/556888623.db2.gz JDQGQSTVMRXIOF-MKMNVTDBSA-N 0 1 448.229 3.125 40 5 IGBBMN COc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nc(-c2cccc(NC(C)=O)c2)n[nH]1 ZINC000408636625 557423367 /nfs/dbraw/zinc/42/33/67/557423367.db2.gz BIFNFECQRITPNV-UHFFFAOYSA-N 0 1 442.457 3.078 40 5 IGBBMN COc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nc(-c2ccc(NC(C)=O)cc2)n[nH]1 ZINC000408637425 557423686 /nfs/dbraw/zinc/42/36/86/557423686.db2.gz KGUVYXBTOXPGPM-UHFFFAOYSA-N 0 1 442.457 3.078 40 5 IGBBMN CCOc1cc(/C=C2/SC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc([N+](=O)[O-])c1O ZINC000109047027 569253532 /nfs/dbraw/zinc/25/35/32/569253532.db2.gz IVZBGPLSASOWTN-OVCLIPMQSA-N 0 1 448.409 3.315 40 5 IGBBMN CCOC(=O)c1c(C)[nH]nc1-n1ccc2nc3ccn(C4CCCCC4)c(=O)c3cc2c1=O ZINC000040399093 556641421 /nfs/dbraw/zinc/64/14/21/556641421.db2.gz GWJWCTLRRLGDLV-UHFFFAOYSA-N 0 1 447.495 3.414 40 5 IGBBMN CCOc1ccc(N2C(=O)/C(=C/c3cc([N+](=O)[O-])cc(OC)c3O)N(C)C2=S)cc1 ZINC000409030899 556926994 /nfs/dbraw/zinc/92/69/94/556926994.db2.gz FQIZVMWTGUMYOH-YBEGLDIGSA-N 0 1 429.454 3.312 40 5 IGBBMN COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3C)C2=O)cc([N+](=O)[O-])c1O ZINC000409154470 556979139 /nfs/dbraw/zinc/97/91/39/556979139.db2.gz OOYKHFWOALQPLM-CXUHLZMHSA-N 0 1 443.437 3.292 40 5 IGBBMN COc1cc([N+](=O)[O-])ccc1NC(=O)CC1C(=O)Nc2nc(-c3ccc(Cl)cc3)nn21 ZINC000040385261 569500757 /nfs/dbraw/zinc/50/07/57/569500757.db2.gz OVINSEHYHYAFTD-AWEZNQCLSA-N 0 1 442.819 3.037 40 5 IGBBMN COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc([N+](=O)[O-])c1O ZINC000409153032 556631403 /nfs/dbraw/zinc/63/14/03/556631403.db2.gz KPMCDPCEZOXSEI-CXUHLZMHSA-N 0 1 443.437 3.292 40 5 IGBBMN Cc1[nH]c2nn(-c3nc4ccccc4s3)c(=O)c-2c(O)c1Cc1cccc([N+](=O)[O-])c1 ZINC000010152748 569299453 /nfs/dbraw/zinc/29/94/53/569299453.db2.gz IKGKXFOHXGIUPM-UHFFFAOYSA-N 0 1 433.449 3.424 40 5 IGBBMN CCOc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cc(O)ccc3[N+](=O)[O-])C2=O)cc1 ZINC000409096222 556630134 /nfs/dbraw/zinc/63/01/34/556630134.db2.gz JTZUBSHBFMZNHO-LICLKQGHSA-N 0 1 443.437 3.374 40 5 IGBBMN COC(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)c1 ZINC000408566616 557417216 /nfs/dbraw/zinc/41/72/16/557417216.db2.gz ARFZSYRAPHYRQU-UHFFFAOYSA-N 0 1 432.864 3.039 40 5 IGBBMN COc1cc(/C=C2/NC(=O)NC2=O)cc(Br)c1OCc1cccc([N+](=O)[O-])c1 ZINC000409050754 556932808 /nfs/dbraw/zinc/93/28/08/556932808.db2.gz ZJFYPJBIOFHTCQ-VGOFMYFVSA-N 0 1 448.229 3.125 40 5 IGBBMN COC(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)c1 ZINC000021595839 569391869 /nfs/dbraw/zinc/39/18/69/569391869.db2.gz KBKGEDRVHGFYFJ-UHFFFAOYSA-N 0 1 432.864 3.039 40 5 IGBBMN O=c1c2cc3c(ccn(-c4nnc(C5CCCCC5)[nH]4)c3=O)nc2ccn1C[C@H]1CCCO1 ZINC000040399034 556641573 /nfs/dbraw/zinc/64/15/73/556641573.db2.gz RROBWMVWEDYJDS-MRXNPFEDSA-N 0 1 446.511 3.045 40 5 IGBBMN O=c1c2cc3c(ccn(-c4n[nH]c(C5CCCCC5)n4)c3=O)nc2ccn1C[C@H]1CCCO1 ZINC000040399034 556641576 /nfs/dbraw/zinc/64/15/76/556641576.db2.gz RROBWMVWEDYJDS-MRXNPFEDSA-N 0 1 446.511 3.045 40 5 IGBBMN COc1cc(/C=C2/NC(=O)NC2=O)c(Br)cc1OCc1cccc([N+](=O)[O-])c1 ZINC000408919198 556891456 /nfs/dbraw/zinc/89/14/56/556891456.db2.gz UQXGMDFEZZYNGV-MKMNVTDBSA-N 0 1 448.229 3.125 40 5 IGBBMN COC(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c1 ZINC000408570257 557418620 /nfs/dbraw/zinc/41/86/20/557418620.db2.gz TYNUFPGXQINGAQ-UHFFFAOYSA-N 0 1 432.864 3.039 40 5 IGBBMN O=C(Nc1nnc(S(=O)(=O)Nc2cc([N+](=O)[O-])ccc2Cl)s1)c1ccccc1 ZINC000222875767 568736300 /nfs/dbraw/zinc/73/63/00/568736300.db2.gz BKIMRORJYVYPJD-UHFFFAOYSA-N 0 1 439.862 3.153 40 5 IGBBMN C[C@H]1CCN2c3ccc([N+](=O)[O-])cc3C[C@@]3(C(=O)NC(=O)N(c4ccccc4)C3=O)[C@@H]2C1 ZINC000016956649 569167172 /nfs/dbraw/zinc/16/71/72/569167172.db2.gz DNKZQXNZKRSEHO-FAHJTYSBSA-N 0 1 434.452 3.230 40 5 IGBBMN O=c1c2cc3c(ccn(-c4nnc(C5CCCCC5)[nH]4)c3=O)nc2ccn1C[C@@H]1CCCO1 ZINC000040399033 556641475 /nfs/dbraw/zinc/64/14/75/556641475.db2.gz RROBWMVWEDYJDS-INIZCTEOSA-N 0 1 446.511 3.045 40 5 IGBBMN O=c1c2cc3c(ccn(-c4n[nH]c(C5CCCCC5)n4)c3=O)nc2ccn1C[C@@H]1CCCO1 ZINC000040399033 556641477 /nfs/dbraw/zinc/64/14/77/556641477.db2.gz RROBWMVWEDYJDS-INIZCTEOSA-N 0 1 446.511 3.045 40 5 IGBBMN Cc1cc(S(=O)(=O)Nc2cccc([N+](=O)[O-])c2)c(C)n1S(=O)(=O)c1ccccc1 ZINC000013585975 556699362 /nfs/dbraw/zinc/69/93/62/556699362.db2.gz MEBLRNPTIPEOCR-UHFFFAOYSA-N 0 1 435.483 3.051 40 5 IGBBMN COc1ccc(NC(=O)CSc2nc(-c3ccc(NC(C)=O)cc3)n[nH]2)c([N+](=O)[O-])c1 ZINC000408637701 557423653 /nfs/dbraw/zinc/42/36/53/557423653.db2.gz NEZXYCALZSRMHW-UHFFFAOYSA-N 0 1 442.457 3.078 40 5 IGBBMN O=C(CSc1nc(-c2cccnc2)n[nH]1)Nc1ccc([N+](=O)[O-])cc1Br ZINC000015913533 563018312 /nfs/dbraw/zinc/01/83/12/563018312.db2.gz UIVZNIJPYCPGNP-UHFFFAOYSA-N 0 1 435.263 3.268 40 5 IGBBMN COc1cc(/C=C2/SC(=O)N(Cc3cccc([N+](=O)[O-])c3)C2=O)cc([N+](=O)[O-])c1O ZINC000408919662 556623600 /nfs/dbraw/zinc/62/36/00/556623600.db2.gz ZWJPJVZIUWHPDM-OVCLIPMQSA-N 0 1 431.382 3.454 40 5 IGBBMN COc1cc(OC)cc(-c2n[nH]c(SCC(=O)Nc3cc([N+](=O)[O-])ccc3OC)n2)c1 ZINC000408583592 557420217 /nfs/dbraw/zinc/42/02/17/557420217.db2.gz VQJIJKIUZXLCLQ-UHFFFAOYSA-N 0 1 445.457 3.137 40 5 IGBBMN COc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nc(-c2cccc(NC(C)=O)c2)n[nH]1 ZINC000408675314 556614811 /nfs/dbraw/zinc/61/48/11/556614811.db2.gz VKGJMLDOXPWWOZ-UHFFFAOYSA-N 0 1 442.457 3.078 40 5 IGBBMN CCOc1ccc(N2C(=O)/C(=C/c3cc(OC)c(O)c([N+](=O)[O-])c3)N(C)C2=S)cc1 ZINC000409038110 556927618 /nfs/dbraw/zinc/92/76/18/556927618.db2.gz ZNTZQNBKCOQELJ-YBEGLDIGSA-N 0 1 429.454 3.312 40 5 IGBBMN Cc1[nH]c2nn(-c3nc4ccccc4s3)c(=O)c-2c(O)c1Cc1ccc([N+](=O)[O-])cc1 ZINC000014607079 557447615 /nfs/dbraw/zinc/44/76/15/557447615.db2.gz UDZHGIGMUFTIQH-UHFFFAOYSA-N 0 1 433.449 3.424 40 5 IGBBMN COc1cc(OC)cc(-c2n[nH]c(SCC(=O)Nc3ccc(C)cc3[N+](=O)[O-])n2)c1 ZINC000019928953 569331989 /nfs/dbraw/zinc/33/19/89/569331989.db2.gz GCDUKFVVKJNPQW-UHFFFAOYSA-N 0 1 429.458 3.436 40 5 IGBBMN COc1ccc(C(=O)N2CC[NH+]([C@@H](CCC(=O)[O-])c3ccc(C)cc3)CC2)cc1[N+](=O)[O-] ZINC000408608950 557421641 /nfs/dbraw/zinc/42/16/41/557421641.db2.gz NGGDPKXRNMPZCM-IBGZPJMESA-N 0 1 441.484 3.276 40 5 IGBBMN COc1ccc(NC(=O)CSc2nc(-c3cccc(NC(C)=O)c3)n[nH]2)c([N+](=O)[O-])c1 ZINC000408637453 557423666 /nfs/dbraw/zinc/42/36/66/557423666.db2.gz KRMFRGKXBMROBF-UHFFFAOYSA-N 0 1 442.457 3.078 40 5 IGBBMN C[C@H]1CCN2c3ccc([N+](=O)[O-])cc3C[C@]3(C(=O)NC(=O)N(c4ccccc4)C3=O)[C@@H]2C1 ZINC000009123005 132305014 /nfs/dbraw/zinc/30/50/14/132305014.db2.gz DNKZQXNZKRSEHO-FKHUDQKESA-N 0 1 434.452 3.025 40 5 IGBBMN CCCCCn1ccc2nc3ccn(-c4n[nH]c(C)c4C(=O)OCC)c(=O)c3cc2c1=O ZINC000040399088 556641596 /nfs/dbraw/zinc/64/15/96/556641596.db2.gz GOARTAJLUYCFKA-UHFFFAOYSA-N 0 1 435.484 3.099 40 5 IGBBMN O=c1c2cc3c(ccn(-c4cc(Cl)cc(Cl)c4)c3=O)nc2ccn1-c1nnc[nH]1 ZINC000040398740 556640610 /nfs/dbraw/zinc/64/06/10/556640610.db2.gz JNDBBMDGPYTUDH-UHFFFAOYSA-N 0 1 425.235 3.115 40 5 IGBBMN COc1cc([N+](=O)[O-])ccc1NC(=O)CC1C(=O)Nc2nc(-c3ccc(Cl)cc3)nn21 ZINC000040385258 569500789 /nfs/dbraw/zinc/50/07/89/569500789.db2.gz OVINSEHYHYAFTD-CQSZACIVSA-N 0 1 442.819 3.037 40 5 IGBBMN COc1cc([N+](=O)[O-])cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)c1O ZINC000408881128 556622672 /nfs/dbraw/zinc/62/26/72/556622672.db2.gz JRIZJFIOAKRDAG-CHHVJCJISA-N 0 1 447.400 3.123 40 5 IGBBMN COc1cc([N+](=O)[O-])cc(/C=C2/SC(=O)N(Cc3cccc([N+](=O)[O-])c3)C2=O)c1O ZINC000408917973 556891195 /nfs/dbraw/zinc/89/11/95/556891195.db2.gz DJSGSOSIQDXXJZ-VIZOYTHASA-N 0 1 431.382 3.454 40 5 IGBBMN COc1cc(OC)cc(-c2n[nH]c(SCC(=O)Nc3ccc(C)c([N+](=O)[O-])c3)n2)c1 ZINC000408583031 557420208 /nfs/dbraw/zinc/42/02/08/557420208.db2.gz RDQHBCZDBWNPPE-UHFFFAOYSA-N 0 1 429.458 3.436 40 5 IGBBMN COc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1ccc(OC)c(C(=O)N2CCCCC2)c1 ZINC000408693176 556615705 /nfs/dbraw/zinc/61/57/05/556615705.db2.gz JWNRYJQZJMTCLX-UHFFFAOYSA-N 0 1 449.485 3.039 40 5 IGBBMN Cc1n[nH]c(-n2ccc3nc4ccn(-c5cc(Cl)cc(Cl)c5)c(=O)c4cc3c2=O)n1 ZINC000040398741 556640591 /nfs/dbraw/zinc/64/05/91/556640591.db2.gz KCVNJGZOIFGVIF-UHFFFAOYSA-N 0 1 439.262 3.423 40 5 IGBBMN Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3cccc([N+](=O)[O-])c3C)cc2)n1 ZINC000013883109 556748429 /nfs/dbraw/zinc/74/84/29/556748429.db2.gz PRALWHOSCNLRML-UHFFFAOYSA-N 0 1 441.469 3.363 40 5 IGBBMN COc1cc(/C=C2/NC(=O)NC2=O)cc(Br)c1OCc1ccc([N+](=O)[O-])cc1 ZINC000001103006 568658965 /nfs/dbraw/zinc/65/89/65/568658965.db2.gz AWYHJIKSTAXYKF-VGOFMYFVSA-N 0 1 448.229 3.125 40 5 IGBBMN CCOC(=O)c1c(C)[nH]nc1-n1ccc2nc3ccn(C4CCCC4)c(=O)c3cc2c1=O ZINC000040399094 556641509 /nfs/dbraw/zinc/64/15/09/556641509.db2.gz CILZFNTZNLHDNY-UHFFFAOYSA-N 0 1 433.468 3.024 40 5 IGBBMN COc1cc(/C=C2/SC(=O)N(Cc3ccccc3[N+](=O)[O-])C2=O)cc([N+](=O)[O-])c1O ZINC000215027561 569213831 /nfs/dbraw/zinc/21/38/31/569213831.db2.gz RRLMLBNLLFDNFR-OVCLIPMQSA-N 0 1 431.382 3.454 40 5 IGBBMN COc1ccc(C(=O)N2CC[NH+]([C@H](CCC(=O)[O-])c3ccc(C)cc3)CC2)cc1[N+](=O)[O-] ZINC000408608953 557421619 /nfs/dbraw/zinc/42/16/19/557421619.db2.gz NGGDPKXRNMPZCM-LJQANCHMSA-N 0 1 441.484 3.276 40 5 IGBBMN COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)cc([N+](=O)[O-])c1O ZINC000408884654 556877710 /nfs/dbraw/zinc/87/77/10/556877710.db2.gz YRSLTMIQJMQUNP-NVNXTCNLSA-N 0 1 447.400 3.123 40 5 IGBBMN Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3Cl)cc2)n1 ZINC000013957127 556975820 /nfs/dbraw/zinc/97/58/20/556975820.db2.gz PSZRTPWDDAWUOH-UHFFFAOYSA-N 0 1 447.860 3.400 40 5 IGBBMN