smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1[n-]n(-c2ccc(C)cc2)c(=O)c1C=Nc1cccc(C(F)(F)F)c1 ZINC000100929731 222257916 /nfs/dbraw/zinc/25/79/16/222257916.db2.gz RTVGVSVVVBJARP-BOPFTXTBSA-N -1 3 359.351 4.732 40 10 FJCBHM Cc1ccc(N2C(=O)C(C)(C)[C@@H]2c2cc(Br)ccc2[O-])cc1 ZINC000001078509 570641896 /nfs/dbraw/zinc/64/18/96/570641896.db2.gz XRHSVSXYVPVTMG-INIZCTEOSA-N -1 3 360.251 4.577 40 10 FJCBHM COc1ccc(C2=C/C(=C\c3c([O-])ccc4ccccc43)C(=O)O2)c(OC)c1 ZINC000408723440 570678285 /nfs/dbraw/zinc/67/82/85/570678285.db2.gz UVHSTGJGBGKQIN-RVDMUPIBSA-N -1 3 374.392 4.544 40 10 FJCBHM CC(=Nc1ccc(Br)cc1)c1c(C)[n-]n(-c2ccccc2)c1=O ZINC000112118555 570810988 /nfs/dbraw/zinc/81/09/88/570810988.db2.gz KYVIDKKROOOZGC-ATVHPVEESA-N -1 3 370.250 4.558 40 10 FJCBHM CCOc1ccc(N[C@H](c2cccnc2)c2ccc3cccnc3c2[O-])cc1 ZINC000095912899 571071369 /nfs/dbraw/zinc/07/13/69/571071369.db2.gz POSDVMPHONIUJV-OAQYLSRUSA-N -1 3 371.440 4.936 40 10 FJCBHM CC1CCN([C@H](c2ccccn2)c2cc(Cl)c3cccnc3c2[O-])CC1 ZINC000020192766 211271376 /nfs/dbraw/zinc/27/13/76/211271376.db2.gz HZXZLKAAPIPTGN-FQEVSTJZSA-N -1 3 367.880 4.810 40 10 FJCBHM [O-]c1csc(C(=NNc2ccc(Cl)cc2)c2nc3ccccc3[nH]2)n1 ZINC000104298984 570521244 /nfs/dbraw/zinc/52/12/44/570521244.db2.gz HMYOJHODMMXPRD-MOENWIOGSA-N -1 3 369.837 4.713 40 10 FJCBHM CC(=Nc1cccc(Cl)c1C)c1c(C)[n-]n(-c2ccc(F)cc2)c1=O ZINC000112115585 570810478 /nfs/dbraw/zinc/81/04/78/570810478.db2.gz OFAWEHDCKMHPOU-PDGQHHTCSA-N -1 3 357.816 4.896 40 10 FJCBHM [O-]c1csc(C(=NNc2ccc(Cl)cc2)c2nc3ccccc3[nH]2)n1 ZINC000017218256 570870746 /nfs/dbraw/zinc/87/07/46/570870746.db2.gz HMYOJHODMMXPRD-MTLKIYMJSA-N -1 3 369.837 4.713 40 10 FJCBHM CCC(=O)N[C@@H](c1ccc(C)cc1)c1cc(Cl)c2cccnc2c1[O-] ZINC000000869278 571106139 /nfs/dbraw/zinc/10/61/39/571106139.db2.gz UBXNKZMEILMCBI-SFHVURJKSA-N -1 3 354.837 4.518 40 10 FJCBHM CCCc1[n-]n(-c2ccc(OC)cc2)c(=O)c1C(C)=Nc1ccc(C)cc1 ZINC000112116929 570810887 /nfs/dbraw/zinc/81/08/87/570810887.db2.gz XHGCBPUOLQNTMU-PGMHBOJBSA-N -1 3 363.461 4.892 40 10 FJCBHM Cc1cc(C=C2SC(=O)[N-]C2=O)c(C)n1-c1ccc(Cl)c(Cl)c1 ZINC000113835159 570825719 /nfs/dbraw/zinc/82/57/19/570825719.db2.gz YBPDVKBTCGKSRI-MKMNVTDBSA-N -1 3 367.257 4.725 40 10 FJCBHM CCOc1ccccc1N[C@H](c1ccccn1)c1ccc2cccnc2c1[O-] ZINC000072414058 571192308 /nfs/dbraw/zinc/19/23/08/571192308.db2.gz GCOOIWKQJGSFOR-QFIPXVFZSA-N -1 3 371.440 4.936 40 10 FJCBHM [O-]c1csc(C(=NNc2ccc(Cl)cc2)c2nc3ccccc3[nH]2)n1 ZINC000104298977 222354074 /nfs/dbraw/zinc/35/40/74/222354074.db2.gz HMYOJHODMMXPRD-QTUOYIBBSA-N -1 3 369.837 4.713 40 10 FJCBHM Cc1ccc(N2C(=O)C(C)(C)[C@H]2c2cc(Br)ccc2[O-])cc1 ZINC000001078511 570642023 /nfs/dbraw/zinc/64/20/23/570642023.db2.gz XRHSVSXYVPVTMG-MRXNPFEDSA-N -1 3 360.251 4.577 40 10 FJCBHM CCCCC(=O)N[C@@H](c1ccco1)c1cc(Cl)c2cccnc2c1[O-] ZINC000002488161 570651896 /nfs/dbraw/zinc/65/18/96/570651896.db2.gz SVSGMAXSFDIDCX-QGZVFWFLSA-N -1 3 358.825 4.583 40 10 FJCBHM CCOc1ccc(N[C@H](c2ccncc2)c2ccc3cccnc3c2[O-])cc1 ZINC000095912901 571071334 /nfs/dbraw/zinc/07/13/34/571071334.db2.gz UFYNCPVACGOUTB-OAQYLSRUSA-N -1 3 371.440 4.936 40 10 FJCBHM Cc1ccc(C)n1-c1ccc(S(=O)(=O)[N-]c2cccc(Cl)c2)cc1 ZINC000058850428 571086048 /nfs/dbraw/zinc/08/60/48/571086048.db2.gz CZWVHBBVIDVNMY-UHFFFAOYSA-N -1 3 360.866 4.548 40 10 FJCBHM Cc1ccc(C)n1-c1ccc(S(=O)(=O)[N-]c2cc(Cl)ccc2C)cc1 ZINC000058850469 571086106 /nfs/dbraw/zinc/08/61/06/571086106.db2.gz FFAARRCIJTXGAP-UHFFFAOYSA-N -1 3 374.893 4.857 40 10 FJCBHM CC(=Nc1ccc(F)cc1)c1c(C)[n-]n(-c2nc3ccccc3s2)c1=O ZINC000103917127 570772318 /nfs/dbraw/zinc/77/23/18/570772318.db2.gz AKUTYPGAAXNUCJ-BOPFTXTBSA-N -1 3 366.421 4.544 40 10 FJCBHM COc1ccc(-n2[n-]c(C)c(C(C)=Nc3ccc(Cl)cc3C)c2=O)cc1 ZINC000112118618 570810997 /nfs/dbraw/zinc/81/09/97/570810997.db2.gz ZPTJVVCYGUOJGS-UYRXBGFRSA-N -1 3 369.852 4.766 40 10 FJCBHM Cc1ccc(C)n1-c1ccc(S(=O)(=O)[N-]c2ccc(C)c(Cl)c2)cc1 ZINC000058850472 571086086 /nfs/dbraw/zinc/08/60/86/571086086.db2.gz UHAFDCHLQWDNLU-UHFFFAOYSA-N -1 3 374.893 4.857 40 10 FJCBHM CC1=NN(c2ccc(C)c(C)c2)C(=O)/C1=C\c1c([O-])ccc2ccccc21 ZINC000055121104 205207793 /nfs/dbraw/zinc/20/77/93/205207793.db2.gz DOEAGHKWLNRHND-MOSHPQCFSA-N -1 3 356.425 4.968 40 10 FJCBHM Cc1cc(C=C2SC(=O)[N-]C2=O)c(C)n1-c1cc(Cl)ccc1Cl ZINC000408806804 570688332 /nfs/dbraw/zinc/68/83/32/570688332.db2.gz BJEPVGZZAJHJAS-NSIKDUERSA-N -1 3 367.257 4.725 40 10 FJCBHM Cc1ccc2ccc([C@H](Nc3ccccn3)c3ccccc3O)c([O-])c2n1 ZINC000005813059 204225757 /nfs/dbraw/zinc/22/57/57/204225757.db2.gz UWUPJGVNWGNXAG-OAQYLSRUSA-N -1 3 357.413 4.551 40 10 FJCBHM O=C1/C(=C/c2c([O-])ccc3ccccc32)SC(=S)N1c1ccccc1 ZINC000001005476 263142202 /nfs/dbraw/zinc/14/22/02/263142202.db2.gz WZFPMRDERSDGKQ-PDGQHHTCSA-N -1 3 363.463 4.951 40 10 FJCBHM COc1ccc(OC)c(C2=C/C(=C\c3c([O-])ccc4ccccc43)C(=O)O2)c1 ZINC000408721961 570676933 /nfs/dbraw/zinc/67/69/33/570676933.db2.gz BSQPWJMAZYOUFO-RVDMUPIBSA-N -1 3 374.392 4.544 40 10 FJCBHM Cc1cc(C=C2SC(=O)[N-]C2=O)c(C)n1-c1ccc(Cl)cc1Cl ZINC000408815580 570689056 /nfs/dbraw/zinc/68/90/56/570689056.db2.gz HZVBJDUOBLCZES-NSIKDUERSA-N -1 3 367.257 4.725 40 10 FJCBHM Cc1cc(C=C2SC(=O)[N-]C2=O)c(C)n1-c1cccc(Cl)c1Cl ZINC000106693020 570784692 /nfs/dbraw/zinc/78/46/92/570784692.db2.gz BANTYNKOGUZEAY-QPEQYQDCSA-N -1 3 367.257 4.725 40 10 FJCBHM CCCc1[n-]n(-c2ccc(OC)cc2)c(=O)c1C(C)=Nc1ccc(F)cc1 ZINC000112117788 570810864 /nfs/dbraw/zinc/81/08/64/570810864.db2.gz PRTRXFYJCBERRX-ZHZULCJRSA-N -1 3 367.424 4.723 40 10 FJCBHM CC(=Nc1ccccc1)c1c(=O)n(-c2ccccc2)[n-]c1-c1ccccc1 ZINC000016136439 570866335 /nfs/dbraw/zinc/86/63/35/570866335.db2.gz OWAWTDITJOWSSR-FXBPSFAMSA-N -1 3 353.425 4.824 40 10 FJCBHM CC(=Nc1ccc(Cl)cc1C)c1c(C)[n-]n(-c2ccc(F)cc2)c1=O ZINC000112115502 570810193 /nfs/dbraw/zinc/81/01/93/570810193.db2.gz RHJMZZBDEXKVIZ-PDGQHHTCSA-N -1 3 357.816 4.896 40 10 FJCBHM Cc1ccnc(N[C@H](c2ccc(F)cc2)c2ccc3cccnc3c2[O-])c1 ZINC000001463224 571198026 /nfs/dbraw/zinc/19/80/26/571198026.db2.gz DNFFYAHWCDVOJP-HXUWFJFHSA-N -1 3 359.404 4.984 40 10 FJCBHM CC1CCN([C@@H](c2ccccn2)c2cc(Cl)c3cccnc3c2[O-])CC1 ZINC000020192763 571059735 /nfs/dbraw/zinc/05/97/35/571059735.db2.gz HZXZLKAAPIPTGN-HXUWFJFHSA-N -1 3 367.880 4.810 40 10 FJCBHM CCOc1ccc(N[C@@H](c2ccncc2)c2ccc3cccnc3c2[O-])cc1 ZINC000095912900 571071309 /nfs/dbraw/zinc/07/13/09/571071309.db2.gz UFYNCPVACGOUTB-NRFANRHFSA-N -1 3 371.440 4.936 40 10 FJCBHM Cc1ccc(C)n1-c1ccc(S(=O)(=O)[N-]c2cc(C)ccc2C)cc1 ZINC000058850368 571086060 /nfs/dbraw/zinc/08/60/60/571086060.db2.gz XMEQSDZDEZHBKM-UHFFFAOYSA-N -1 3 354.475 4.512 40 10 FJCBHM Cc1ccc(C)n1-c1ccc(S(=O)(=O)[N-]c2c(C)cccc2C)cc1 ZINC000058850372 571086070 /nfs/dbraw/zinc/08/60/70/571086070.db2.gz ZJQHPIDBKAUEIP-UHFFFAOYSA-N -1 3 354.475 4.512 40 10 FJCBHM CCC(=O)N[C@H](c1ccc(C)cc1)c1cc(Cl)c2cccnc2c1[O-] ZINC000039708024 208213247 /nfs/dbraw/zinc/21/32/47/208213247.db2.gz UBXNKZMEILMCBI-GOSISDBHSA-N -1 3 354.837 4.518 40 10 FJCBHM O=C1/C(=C\c2cc(Cl)ccc2[O-])C(c2ccccc2)=NN1c1ccccc1 ZINC000409080133 570719797 /nfs/dbraw/zinc/71/97/97/570719797.db2.gz LMOSKVJEFCJSQV-RGEXLXHISA-N -1 3 374.827 4.880 40 10 FJCBHM Cc1ccc(C)n1-c1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2C)cc1 ZINC000058850459 571086054 /nfs/dbraw/zinc/08/60/54/571086054.db2.gz NNZDODCCHVYDJL-UHFFFAOYSA-N -1 3 374.893 4.857 40 10 FJCBHM Cc1ccc2ccc([C@@H](Nc3ccccn3)c3ccccc3O)c([O-])c2n1 ZINC000005813062 571271170 /nfs/dbraw/zinc/27/11/70/571271170.db2.gz UWUPJGVNWGNXAG-NRFANRHFSA-N -1 3 357.413 4.551 40 10 FJCBHM O=C1N=C(Nc2ccc(Cl)cc2Cl)SC1=Cc1ccc([O-])cc1 ZINC000005766492 570635631 /nfs/dbraw/zinc/63/56/31/570635631.db2.gz ZJJNXRVEFGDWTA-AUWJEWJLSA-N -1 3 365.241 4.781 40 10 FJCBHM COc1ccc(-n2[n-]c(C)c(C(C)=Nc3cccc(Cl)c3C)c2=O)cc1 ZINC000112118571 570810739 /nfs/dbraw/zinc/81/07/39/570810739.db2.gz HKEBVZNRQNXJDM-UYRXBGFRSA-N -1 3 369.852 4.766 40 10 FJCBHM [O-]c1csc(C(=NNc2ccc(Cl)cc2)c2nc3ccccc3[nH]2)n1 ZINC000018101832 570875341 /nfs/dbraw/zinc/87/53/41/570875341.db2.gz HMYOJHODMMXPRD-RTDLDRDPSA-N -1 3 369.837 4.713 40 10 FJCBHM Cc1ccc(C)n1-c1ccc(S(=O)(=O)[N-]c2cccc(Cl)c2C)cc1 ZINC000058850455 571085953 /nfs/dbraw/zinc/08/59/53/571085953.db2.gz NCDFUGSJBQPGQR-UHFFFAOYSA-N -1 3 374.893 4.857 40 10 FJCBHM Cc1[n-]n(-c2ccc(F)cc2)c(=O)c1C=Nc1ccc(Cl)c(Cl)c1 ZINC000101148284 570547173 /nfs/dbraw/zinc/54/71/73/570547173.db2.gz KXBAXUJABJQCMC-NTEUORMPSA-N -1 3 364.207 4.851 40 10 FJCBHM CCCc1[n-]n(-c2ccccc2)c(=O)c1C(C)=Nc1ccc(OCC)cc1 ZINC000112116914 570810390 /nfs/dbraw/zinc/81/03/90/570810390.db2.gz MPLRTEKQDWZRSI-PGMHBOJBSA-N -1 3 363.461 4.974 40 10 FJCBHM Cc1ccc(C)n1-c1ccc(S(=O)(=O)[N-]c2ccc(C)c(C)c2)cc1 ZINC000058850378 571086033 /nfs/dbraw/zinc/08/60/33/571086033.db2.gz KRMLHXVELKLYDM-UHFFFAOYSA-N -1 3 354.475 4.512 40 10 FJCBHM [O-]c1c([C@@H](c2ccccn2)N2CCCCC2)cc(Cl)c2cccnc12 ZINC000021673417 571179821 /nfs/dbraw/zinc/17/98/21/571179821.db2.gz UUKXQRCKOJRJOL-IBGZPJMESA-N -1 3 353.853 4.564 40 10 FJCBHM CCCc1[n-]n(-c2ccc(F)cc2)c(=O)c1C(C)=Nc1ccc(OC)cc1 ZINC000103919204 570772244 /nfs/dbraw/zinc/77/22/44/570772244.db2.gz ACEZAZIQDZJUPZ-ZHZULCJRSA-N -1 3 367.424 4.723 40 10 FJCBHM Cc1ccnc(N[C@@H](c2ccc(F)cc2)c2ccc3cccnc3c2[O-])c1 ZINC000001463223 571198113 /nfs/dbraw/zinc/19/81/13/571198113.db2.gz DNFFYAHWCDVOJP-FQEVSTJZSA-N -1 3 359.404 4.984 40 10 FJCBHM Cc1[n-]n(-c2ccccc2)c(=O)c1C(=Nc1ccc(N)cc1)c1ccccc1 ZINC000100989607 209219979 /nfs/dbraw/zinc/21/99/79/209219979.db2.gz WZWQWRCEGDRFFJ-DQRAZIAOSA-N -1 3 368.440 4.515 40 10 FJCBHM Cc1ccc(N[C@H](c2cccnc2)c2ccc3ccc(C)nc3c2[O-])nc1 ZINC000045944409 208342863 /nfs/dbraw/zinc/34/28/63/208342863.db2.gz UKEVIZGSJSQUGB-HXUWFJFHSA-N -1 3 356.429 4.549 40 10 FJCBHM [O-]c1c([C@H](c2ccccn2)N2CCCCC2)cc(Cl)c2cccnc12 ZINC000021673413 220362538 /nfs/dbraw/zinc/36/25/38/220362538.db2.gz UUKXQRCKOJRJOL-LJQANCHMSA-N -1 3 353.853 4.564 40 10 FJCBHM CCCc1[n-]n(-c2ccc(F)cc2)c(=O)c1C(C)=Nc1ccc(F)cc1 ZINC000112115286 570810344 /nfs/dbraw/zinc/81/03/44/570810344.db2.gz BMAQXILZXNWLNJ-UYRXBGFRSA-N -1 3 355.388 4.854 40 10 FJCBHM Cc1ccc(N[C@@H](c2cccnc2)c2ccc3ccc(C)nc3c2[O-])nc1 ZINC000045944407 571054448 /nfs/dbraw/zinc/05/44/48/571054448.db2.gz UKEVIZGSJSQUGB-FQEVSTJZSA-N -1 3 356.429 4.549 40 10 FJCBHM CC(=Nc1ccccc1)c1c(=O)n(-c2ccc(F)cc2)[n-]c1-c1ccccc1 ZINC000017076075 263372364 /nfs/dbraw/zinc/37/23/64/263372364.db2.gz AJPZNPHPGRTCRC-PGMHBOJBSA-N -1 3 371.415 4.963 40 10 FJCBHM CCOc1ccc(N[C@@H](c2cccnc2)c2ccc3cccnc3c2[O-])cc1 ZINC000095912898 571071338 /nfs/dbraw/zinc/07/13/38/571071338.db2.gz POSDVMPHONIUJV-NRFANRHFSA-N -1 3 371.440 4.936 40 10 FJCBHM Cc1ccc(C)n1-c1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2)cc1 ZINC000058850431 571086123 /nfs/dbraw/zinc/08/61/23/571086123.db2.gz PNMQFGGFMZDTEY-UHFFFAOYSA-N -1 3 360.866 4.548 40 10 FJCBHM CC(=Nc1ccc(F)cc1)c1c(=O)n(-c2ccccc2)[n-]c1-c1ccccc1 ZINC000017076074 263372200 /nfs/dbraw/zinc/37/22/00/263372200.db2.gz MREBVAVAULAZRZ-PGMHBOJBSA-N -1 3 371.415 4.963 40 10 FJCBHM CCCCC(=O)N[C@H](c1ccco1)c1cc(Cl)c2cccnc2c1[O-] ZINC000002488163 570651870 /nfs/dbraw/zinc/65/18/70/570651870.db2.gz SVSGMAXSFDIDCX-KRWDZBQOSA-N -1 3 358.825 4.583 40 10 FJCBHM Cc1ccc(C)n1-c1ccc(S(=O)(=O)[N-]c2cc(C)cc(C)c2)cc1 ZINC000058850383 571086101 /nfs/dbraw/zinc/08/61/01/571086101.db2.gz RGJAYRNZVFQDNQ-UHFFFAOYSA-N -1 3 354.475 4.512 40 10 FJCBHM Cc1ccc(C)n1-c1ccc(S(=O)(=O)[N-]c2ccc(C)cc2C)cc1 ZINC000058850361 571086115 /nfs/dbraw/zinc/08/61/15/571086115.db2.gz AVUYENZRCAELRZ-UHFFFAOYSA-N -1 3 354.475 4.512 40 10 FJCBHM CCOc1ccccc1N[C@@H](c1ccccn1)c1ccc2cccnc2c1[O-] ZINC000072414059 571192281 /nfs/dbraw/zinc/19/22/81/571192281.db2.gz GCOOIWKQJGSFOR-JOCHJYFZSA-N -1 3 371.440 4.936 40 10 FJCBHM O=C1N=C(Nc2ccc(Cl)cc2)SC1=Cc1cc(Cl)ccc1[O-] ZINC000110433447 571309987 /nfs/dbraw/zinc/30/99/87/571309987.db2.gz IFTXEVIAEVTAKX-ZSOIEALJSA-N -1 3 365.241 4.781 40 10 FJCBHM