smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC1=NN(c2ccc(C)c(Cl)c2)C(=O)C1C=Nc1ccccc1[N+](=O)[O-] ZINC000408526599 570507972 /nfs/dbraw/zinc/50/79/72/570507972.db2.gz CQEFVQPSFHDXCI-UVTDQMKNSA-N 0 2 370.796 4.275 40 10 FICBLN CC1=NN(c2ccc(C)cc2)C(=O)C1C=Nc1ccc(Cl)cc1[N+](=O)[O-] ZINC000100041048 570498659 /nfs/dbraw/zinc/49/86/59/570498659.db2.gz RSKVVGQEANOEQO-XNTDXEJSSA-N 0 2 370.796 4.275 40 10 FICBLN Cc1ccc(N2C(=O)NC(=O)C(=Cc3cc(C)c(O)c(C)c3)C2=O)cc1C ZINC000038181800 570995092 /nfs/dbraw/zinc/99/50/92/570995092.db2.gz OPJSGSPIIOTRRN-LICLKQGHSA-N 0 2 364.401 4.133 40 10 FICBLN O=C1NC(=O)N(c2ccccc2)C(=O)C1=Cc1ccc(-c2ccccc2)o1 ZINC000083324766 571100793 /nfs/dbraw/zinc/10/07/93/571100793.db2.gz RPAYBYZZDIKVDM-GHRIWEEISA-N 0 2 358.353 4.453 40 10 FICBLN CC(Nc1cccnc1)=C1C(=O)N(c2ccc(F)cc2)N=C1c1ccccc1 ZINC000103920330 570772735 /nfs/dbraw/zinc/77/27/35/570772735.db2.gz XRHROXCGELTNBU-HKWRFOASSA-N 0 2 372.403 4.358 40 10 FICBLN CC(=Nc1cccnc1)c1c(=O)n(-c2ccc(F)cc2)[nH]c1-c1ccccc1 ZINC000103920330 570772738 /nfs/dbraw/zinc/77/27/38/570772738.db2.gz XRHROXCGELTNBU-HKWRFOASSA-N 0 2 372.403 4.358 40 10 FICBLN O=C1NN(c2ccc(Cl)cc2)C(=O)/C1=C\c1ccc(Cl)cc1Cl ZINC000005569772 204216574 /nfs/dbraw/zinc/21/65/74/204216574.db2.gz RAOLOGDQERKFEE-QPEQYQDCSA-N 0 2 367.619 4.108 40 10 FICBLN COc1ccc(N2N=C(C)C(C(C)=Nc3ccccc3Cl)C2=O)cc1 ZINC000112115170 570810443 /nfs/dbraw/zinc/81/04/43/570810443.db2.gz PZDAKTMYLDYZOP-PDGQHHTCSA-N 0 2 355.825 4.457 40 10 FICBLN COc1ccc(-n2[nH]c(C)c(C(C)=Nc3ccccc3Cl)c2=O)cc1 ZINC000112115170 570810448 /nfs/dbraw/zinc/81/04/48/570810448.db2.gz PZDAKTMYLDYZOP-PDGQHHTCSA-N 0 2 355.825 4.457 40 10 FICBLN COc1ccc(N2N=C(C)C(=C(C)Nc3ccccc3Cl)C2=O)cc1 ZINC000112115170 570810450 /nfs/dbraw/zinc/81/04/50/570810450.db2.gz PZDAKTMYLDYZOP-PDGQHHTCSA-N 0 2 355.825 4.457 40 10 FICBLN COc1ccc2ccccc2c1C=C1C(=O)NC(=O)N(c2ccccc2)C1=O ZINC000033319614 571084496 /nfs/dbraw/zinc/08/44/96/571084496.db2.gz XHUVKOUPVZLAKR-AQTBWJFISA-N 0 2 372.380 4.355 40 10 FICBLN CCc1ccccc1N1C(=O)NC(=O)C(=Cc2c[nH]c3ccccc23)C1=O ZINC000031903716 571354374 /nfs/dbraw/zinc/35/43/74/571354374.db2.gz GXXWCNCQGDRWQD-LFIBNONCSA-N 0 2 359.385 4.237 40 10 FICBLN Cc1[nH]n(-c2ccccc2)c(=O)c1Sc1c(F)c(F)c(F)c(F)c1F ZINC000100988550 570509635 /nfs/dbraw/zinc/50/96/35/570509635.db2.gz IZLDAOGPSSYPPH-AWEZNQCLSA-N 0 2 372.318 4.266 40 10 FICBLN CCc1ccccc1N1C(=O)NC(=O)C(=Cc2cc(C)c(O)c(C)c2)C1=O ZINC000038173330 571309837 /nfs/dbraw/zinc/30/98/37/571309837.db2.gz KSRVWZBMHWRXTL-LFIBNONCSA-N 0 2 364.401 4.078 40 10 FICBLN O=S(=O)(Nc1cc(Cl)c(O)c(Cl)c1)c1ccc(Cl)cc1 ZINC000000828901 206225250 /nfs/dbraw/zinc/22/52/50/206225250.db2.gz TVDZSXSXDBUPMR-UHFFFAOYSA-N 0 2 352.626 4.153 40 10 FICBLN COc1ccccc1C=C1C(=O)NC(=O)N(c2ccc(C)c(Cl)c2)C1=O ZINC000021670084 568138244 /nfs/dbraw/zinc/13/82/44/568138244.db2.gz HKUDJOXUELVKBC-ZROIWOOFSA-N 0 2 370.792 4.164 40 10 FICBLN CCc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(C(C)C)cc3)C2=O)cc1 ZINC000408986824 570708376 /nfs/dbraw/zinc/70/83/76/570708376.db2.gz NHRJWOSAJAYZRA-UYRXBGFRSA-N 0 2 362.429 4.039 40 10 FICBLN Cc1ccc(N2C(=O)NC(=O)C(=Cc3cccc4ccccc34)C2=O)c(C)c1 ZINC000408878204 570694548 /nfs/dbraw/zinc/69/45/48/570694548.db2.gz YDLBNUZYJDMTDJ-CPNJWEJPSA-N 0 2 370.408 4.123 40 10 FICBLN CCOC(=O)c1ccccc1N=NC1C(=O)N(c2ccccc2)N=C1C ZINC000100517152 570762133 /nfs/dbraw/zinc/76/21/33/570762133.db2.gz QRIGMXYNGSXJIH-QZQOTICOSA-N 0 2 350.378 4.478 40 10 FICBLN CCOc1ccc(Cl)cc1C=C1C(=O)NC(=O)N(c2ccccc2)C1=O ZINC000083292135 571100788 /nfs/dbraw/zinc/10/07/88/571100788.db2.gz SVCHVJBVJBOMIJ-RVDMUPIBSA-N 0 2 370.792 4.245 40 10 FICBLN CC(=Nc1ccccn1)c1c(=O)n(-c2ccccc2)[nH]c1-c1ccccc1 ZINC000103920601 570772698 /nfs/dbraw/zinc/77/26/98/570772698.db2.gz LFNOGQLONVSXQK-SILNSSARSA-N 0 2 354.413 4.219 40 10 FICBLN Cc1ccc(N2C(=O)NC(=O)C(=Cc3c(O)ccc4ccccc34)C2=O)cc1 ZINC000083318119 571100805 /nfs/dbraw/zinc/10/08/05/571100805.db2.gz WPWGOBHQFLCAHS-LDADJPATSA-N 0 2 372.380 4.361 40 10 FICBLN Cc1cccc(N2C(=O)NC(=O)C(=Cc3cccc4ccccc34)C2=O)c1C ZINC000408875983 570694876 /nfs/dbraw/zinc/69/48/76/570694876.db2.gz MWVKJPBQDMJYMC-CPNJWEJPSA-N 0 2 370.408 4.123 40 10 FICBLN CC(=Nc1ccccc1Cl)C1C(=O)N(c2ccc([N+](=O)[O-])cc2)N=C1C ZINC000112118469 570811019 /nfs/dbraw/zinc/81/10/19/570811019.db2.gz JNZPRCNICCGRMF-BOPFTXTBSA-N 0 2 370.796 4.357 40 10 FICBLN CC(=Nc1ccccc1Cl)c1c(C)[nH]n(-c2ccc([N+](=O)[O-])cc2)c1=O ZINC000112118469 570811021 /nfs/dbraw/zinc/81/10/21/570811021.db2.gz JNZPRCNICCGRMF-BOPFTXTBSA-N 0 2 370.796 4.357 40 10 FICBLN CC(Nc1ccccc1Cl)=C1C(=O)N(c2ccc([N+](=O)[O-])cc2)N=C1C ZINC000112118469 570811022 /nfs/dbraw/zinc/81/10/22/570811022.db2.gz JNZPRCNICCGRMF-BOPFTXTBSA-N 0 2 370.796 4.357 40 10 FICBLN CCOc1ccccc1C=C1C(=O)NC(=O)N(c2ccc(C)cc2C)C1=O ZINC000059860355 571091906 /nfs/dbraw/zinc/09/19/06/571091906.db2.gz RWMNQYUJYDZXOJ-FOWTUZBSSA-N 0 2 364.401 4.209 40 10 FICBLN Cc1cc(C)cc(N2C(=O)NC(=O)C(=Cc3cc(Cl)ccc3O)C2=O)c1 ZINC000083308391 571100889 /nfs/dbraw/zinc/10/08/89/571100889.db2.gz JUSCTUAHQOXRBP-OQLLNIDSSA-N 0 2 370.792 4.169 40 10 FICBLN Cc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(C(C)C)cc3)C2=O)cc1C ZINC000408784413 570687226 /nfs/dbraw/zinc/68/72/26/570687226.db2.gz QVSGZMBTRPYXKA-XDHOZWIPSA-N 0 2 362.429 4.093 40 10 FICBLN COc1ccc(C=C2C(=O)NC(=O)N(c3ccc(C)c(Cl)c3)C2=O)cc1 ZINC000033531531 571065435 /nfs/dbraw/zinc/06/54/35/571065435.db2.gz NUBAYSQLCONZRU-DHDCSXOGSA-N 0 2 370.792 4.164 40 10 FICBLN CCOc1ccccc1N=C(C)C1C(=O)N(c2ccc(F)cc2)N=C1C ZINC000112114968 570810272 /nfs/dbraw/zinc/81/02/72/570810272.db2.gz GTYNQTVBYIPUFL-UYRXBGFRSA-N 0 2 353.397 4.333 40 10 FICBLN CCOc1ccccc1NC(C)=C1C(=O)N(c2ccc(F)cc2)N=C1C ZINC000112114968 570810275 /nfs/dbraw/zinc/81/02/75/570810275.db2.gz GTYNQTVBYIPUFL-UYRXBGFRSA-N 0 2 353.397 4.333 40 10 FICBLN CCOc1ccccc1N=C(C)c1c(C)[nH]n(-c2ccc(F)cc2)c1=O ZINC000112114968 570810277 /nfs/dbraw/zinc/81/02/77/570810277.db2.gz GTYNQTVBYIPUFL-UYRXBGFRSA-N 0 2 353.397 4.333 40 10 FICBLN CCOc1ccc(C=C2C(=O)NC(=O)N(c3ccc(C)cc3C)C2=O)cc1 ZINC000059862148 571091800 /nfs/dbraw/zinc/09/18/00/571091800.db2.gz TZPLXKSMUILQHC-SFQUDFHCSA-N 0 2 364.401 4.209 40 10 FICBLN CCCOc1ccccc1C=C1C(=O)NC(=O)N(c2ccccc2C)C1=O ZINC000059860384 571091885 /nfs/dbraw/zinc/09/18/85/571091885.db2.gz HZCVGKZGVMIQEB-DTQAZKPQSA-N 0 2 364.401 4.291 40 10 FICBLN Cc1cc(C)cc(N2C(=O)NC(=O)C(=Cc3cc(C)c(O)c(C)c3)C2=O)c1 ZINC000038172428 571309790 /nfs/dbraw/zinc/30/97/90/571309790.db2.gz HNIWTWUBARYRFR-LICLKQGHSA-N 0 2 364.401 4.133 40 10 FICBLN Cc1cc(C=C2C(=O)NC(=O)N(c3cccc(Cl)c3)C2=O)cc(C)c1O ZINC000038188329 571309985 /nfs/dbraw/zinc/30/99/85/571309985.db2.gz VZUVGAIOECGXER-OVCLIPMQSA-N 0 2 370.792 4.169 40 10 FICBLN CC1=NN(c2ccc(C)c(Cl)c2)C(=O)C1C=Nc1ccc(Cl)cn1 ZINC000408533997 570515363 /nfs/dbraw/zinc/51/53/63/570515363.db2.gz ULLCXNYYLPQNFB-ZROIWOOFSA-N 0 2 361.232 4.415 40 10 FICBLN CN1C(=O)/C(=C\c2c(Cl)cc(Cl)c(O)c2Cl)SC1=S ZINC000113830626 570825598 /nfs/dbraw/zinc/82/55/98/570825598.db2.gz AGGSNQOSYDPAHN-FARCUNLSSA-N 0 2 354.667 4.183 40 10 FICBLN Cc1[nH]n(-c2ccccc2)c(=O)c1Sc1c(F)c(F)c(F)c(F)c1F ZINC000100988548 222259480 /nfs/dbraw/zinc/25/94/80/222259480.db2.gz IZLDAOGPSSYPPH-CQSZACIVSA-N 0 2 372.318 4.266 40 10 FICBLN CC(=Cc1ccccc1)C=C1C(=O)NC(=O)N(c2ccc(F)cc2)C1=O ZINC000059135388 263416484 /nfs/dbraw/zinc/41/64/84/263416484.db2.gz QJLINZFVFFREIZ-QKIOLIMFSA-N 0 2 350.349 4.279 40 10 FICBLN CCc1ccc(N2C(=O)NC(=O)C(=Cc3cc(C)c(O)c(C)c3)C2=O)cc1 ZINC000038178007 571309812 /nfs/dbraw/zinc/30/98/12/571309812.db2.gz JZFBQEBETRWWAN-GZTJUZNOSA-N 0 2 364.401 4.078 40 10 FICBLN Cc1ccccc1S(=O)(=O)Nc1cc(Cl)c(O)c(Cl)c1Cl ZINC000000851475 210280094 /nfs/dbraw/zinc/28/00/94/210280094.db2.gz OLKYPDBOMMBWCP-UHFFFAOYSA-N 0 2 366.653 4.462 40 10 FICBLN CC1=NN(c2cccc(C)c2)C(=O)C1C=Nc1cc(C)c(C)cc1[N+](=O)[O-] ZINC000408527715 570508302 /nfs/dbraw/zinc/50/83/02/570508302.db2.gz GGHPSMTZMUZCDF-BOPFTXTBSA-N 0 2 364.405 4.239 40 10 FICBLN CCOc1ccccc1N=C(C)C1C(=O)N(c2ccc(OC)cc2)N=C1C ZINC000112117367 570810911 /nfs/dbraw/zinc/81/09/11/570810911.db2.gz ORGDCHMIYQKZKE-ZHZULCJRSA-N 0 2 365.433 4.203 40 10 FICBLN CCOc1ccccc1NC(C)=C1C(C)=NN(c2ccc(OC)cc2)C1=O ZINC000112117367 570810915 /nfs/dbraw/zinc/81/09/15/570810915.db2.gz ORGDCHMIYQKZKE-ZHZULCJRSA-N 0 2 365.433 4.203 40 10 FICBLN CCOc1ccccc1N=C(C)c1c(C)[nH]n(-c2ccc(OC)cc2)c1=O ZINC000112117367 570810917 /nfs/dbraw/zinc/81/09/17/570810917.db2.gz ORGDCHMIYQKZKE-ZHZULCJRSA-N 0 2 365.433 4.203 40 10 FICBLN CC(=Nc1ncccc1C)c1c(C)[nH]n(-c2nc3ccccc3s2)c1=O ZINC000103916877 570772322 /nfs/dbraw/zinc/77/23/22/570772322.db2.gz UDAJGUBRGFZQCY-VBKFSLOCSA-N 0 2 363.446 4.108 40 10 FICBLN CC1=NN(c2ccc(C)cc2)C(=O)C1C=Nc1cc([N+](=O)[O-])ccc1Cl ZINC000101141468 222263648 /nfs/dbraw/zinc/26/36/48/222263648.db2.gz YQFUFYAAGTVVII-GDNBJRDFSA-N 0 2 370.796 4.275 40 10 FICBLN O=S(=O)(Nc1nc(-c2ccccc2)cs1)c1cccc2cccnc21 ZINC000005598905 570777284 /nfs/dbraw/zinc/77/72/84/570777284.db2.gz JFVYBCKRVMWYTN-UHFFFAOYSA-N 0 2 367.455 4.159 40 10 FICBLN O=S(=O)(Nc1nc(-c2ccc(Cl)cc2)cs1)c1ccccc1 ZINC000057690622 221091358 /nfs/dbraw/zinc/09/13/58/221091358.db2.gz LIRWRIWAWJDGEU-UHFFFAOYSA-N 0 2 350.852 4.264 40 10 FICBLN Cc1ccc(N2C(=O)NC(=O)C(=Cc3cccc4ccccc34)C2=O)cc1C ZINC000005601501 570631670 /nfs/dbraw/zinc/63/16/70/570631670.db2.gz PVXNQYFXLYCZSS-DEDYPNTBSA-N 0 2 370.408 4.123 40 10 FICBLN CC(Nc1cc([N+](=O)[O-])ccc1C)=C1C(=O)N(c2ccc(F)cc2)N=C1C ZINC000112118248 570810796 /nfs/dbraw/zinc/81/07/96/570810796.db2.gz YHGXKMWXBQZGFU-PDGQHHTCSA-N 0 2 368.368 4.151 40 10 FICBLN CC(=Nc1cc([N+](=O)[O-])ccc1C)c1c(C)[nH]n(-c2ccc(F)cc2)c1=O ZINC000112118248 570810797 /nfs/dbraw/zinc/81/07/97/570810797.db2.gz YHGXKMWXBQZGFU-PDGQHHTCSA-N 0 2 368.368 4.151 40 10 FICBLN Cc1cc(C=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(C)c1O ZINC000038183056 571309800 /nfs/dbraw/zinc/30/98/00/571309800.db2.gz OFQMBBGSQSQSFT-OQLLNIDSSA-N 0 2 370.792 4.169 40 10 FICBLN CC(Nc1cc([N+](=O)[O-])ccc1C)=C1C(C)=NN(c2ccccc2)C1=O ZINC000112114334 570810233 /nfs/dbraw/zinc/81/02/33/570810233.db2.gz BUCZILVTZZROIA-AQTBWJFISA-N 0 2 350.378 4.012 40 10 FICBLN CC(=Nc1cc([N+](=O)[O-])ccc1C)c1c(C)[nH]n(-c2ccccc2)c1=O ZINC000112114334 570810238 /nfs/dbraw/zinc/81/02/38/570810238.db2.gz BUCZILVTZZROIA-AQTBWJFISA-N 0 2 350.378 4.012 40 10 FICBLN