smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(-n2c3nc4ccc(C(C)C)cc4cc3cc3c(=O)[nH]c(=O)nc2-3)cc1 ZINC000041074110 523324444 /nfs/dbraw/zinc/32/44/44/523324444.db2.gz KBSXGSJADFIBSE-UHFFFAOYSA-N 0 2 412.449 3.859 40 5 HHBBLN O=c1nc(C(F)(F)F)cc(C=Cc2cc(Br)cc([N+](=O)[O-])c2O)[nH]1 ZINC000408720588 559225033 /nfs/dbraw/zinc/22/50/33/559225033.db2.gz VZYZBPYKNSBHEP-OWOJBTEDSA-N 0 2 406.114 3.748 40 5 HHBBLN O=C(CN1C(=O)SC(=Cc2ccc(O)c([N+](=O)[O-])c2)C1=O)c1ccc(Cl)cc1 ZINC000409366141 559248745 /nfs/dbraw/zinc/24/87/45/559248745.db2.gz ZAQJABIKYJXUHG-LZYBPNLTSA-N 0 2 418.814 3.873 40 5 HHBBLN O=C1N/C(=C\c2ccc(O)c([N+](=O)[O-])c2)C(=O)N1Cc1ccc(Cl)cc1Cl ZINC000408961700 560658328 /nfs/dbraw/zinc/65/83/28/560658328.db2.gz DLFOVHULMRNMBD-ACAGNQJTSA-N 0 2 408.197 3.700 40 5 HHBBLN O=c1[nH]c(=O)c([N+](=O)[O-])c(C=Cc2ccc(-c3cc([N+](=O)[O-])ccc3Cl)o2)[nH]1 ZINC000409309469 560708353 /nfs/dbraw/zinc/70/83/53/560708353.db2.gz HVUMYQBYOOCBFQ-DJWKRKHSSA-N 0 2 404.722 3.788 40 5 HHBBLN CCOC(=O)c1c(NS(=O)(=O)Cc2cccc([N+](=O)[O-])c2)sc2c1CCCC2 ZINC000020047984 521413272 /nfs/dbraw/zinc/41/32/72/521413272.db2.gz MZSVRUXLCKPMQM-UHFFFAOYSA-N 0 2 424.500 3.654 40 5 HHBBLN CC(C)COc1ccc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])cc1Br ZINC000408599977 557510172 /nfs/dbraw/zinc/51/01/72/557510172.db2.gz QBNBTVZEKBBBOC-HWKANZROSA-N 0 2 410.224 3.764 40 5 HHBBLN O=c1[nH]c(=O)c([N+](=O)[O-])c(C=Cc2ccccc2OCc2c(F)cccc2Cl)[nH]1 ZINC000035386161 557704689 /nfs/dbraw/zinc/70/46/89/557704689.db2.gz HCULLJFIMDRZKX-CMDGGOBGSA-N 0 2 417.780 3.926 40 5 HHBBLN O=C(NN1C(=O)S/C(=C\c2ccc(Cl)cc2)C1=O)c1ccc([N+](=O)[O-])cc1 ZINC000408988838 559236454 /nfs/dbraw/zinc/23/64/54/559236454.db2.gz GCZFEXUKPDJWSX-ZROIWOOFSA-N 0 2 403.803 3.630 40 5 HHBBLN Cc1ccc(OCCN2C(=O)S/C(=C\c3ccc(O)c([N+](=O)[O-])c3)C2=O)cc1 ZINC000106787819 560893749 /nfs/dbraw/zinc/89/37/49/560893749.db2.gz FYUBPKVNCHCJMJ-BOPFTXTBSA-N 0 2 400.412 3.724 40 5 HHBBLN COc1c(Cl)cc(C(=O)NC(=S)Nc2cc([N+](=O)[O-])ccc2O)cc1Cl ZINC000017090478 569273357 /nfs/dbraw/zinc/27/33/57/569273357.db2.gz NUXCKZPUWOIOIS-UHFFFAOYSA-N 0 2 416.242 3.743 40 5 HHBBLN COC(=O)c1ccc(-c2c3ccc(O)cc3oc3cc(=O)ccc2-3)c(C(=O)OC)c1 ZINC000004582331 557569724 /nfs/dbraw/zinc/56/97/24/557569724.db2.gz YXVULHHLRKBYJX-UHFFFAOYSA-N 0 2 404.374 3.844 40 5 HHBBLN CCn1c(SCC(=O)Nc2ccc(O)c([N+](=O)[O-])c2)nnc1-c1ccc(C)cc1 ZINC000409151802 560684057 /nfs/dbraw/zinc/68/40/57/560684057.db2.gz HPCBFLPSONDKSQ-UHFFFAOYSA-N 0 2 413.459 3.618 40 5 HHBBLN CCOc1cc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])ccc1OCc1ccccc1 ZINC000409300690 560707868 /nfs/dbraw/zinc/70/78/68/560707868.db2.gz ABMHROWMRFMREX-NTMALXAHSA-N 0 2 409.398 3.944 40 5 HHBBLN CCOC(=O)c1c(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)sc2c1CCCC2 ZINC000040945752 571248083 /nfs/dbraw/zinc/24/80/83/571248083.db2.gz CNQBYJIDYVDFRN-UHFFFAOYSA-N 0 2 410.473 3.513 40 5 HHBBLN CCOC(=O)c1c(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2C)sc2c1CCCC2 ZINC000014398675 559165604 /nfs/dbraw/zinc/16/56/04/559165604.db2.gz TXVOTARUIJOBMG-UHFFFAOYSA-N 0 2 424.500 3.821 40 5 HHBBLN Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1nnc(SCc2ccccc2)s1 ZINC000224324876 569057364 /nfs/dbraw/zinc/05/73/64/569057364.db2.gz SYEQBGZOIFSNKV-UHFFFAOYSA-N 0 2 422.513 3.848 40 5 HHBBLN Cc1ccc(-c2ccc(C=Cc3[nH]c(=O)[nH]c(=O)c3[N+](=O)[O-])o2)c(Br)c1 ZINC000035147570 557451744 /nfs/dbraw/zinc/45/17/44/557451744.db2.gz AJGGSMQSJUTDIP-ZZXKWVIFSA-N 0 2 418.203 3.885 40 5 HHBBLN COc1cccc(/C=C2/SC(=O)N(Cc3ccc([N+](=O)[O-])cc3)C2=O)c1OC ZINC000205680195 558970501 /nfs/dbraw/zinc/97/05/01/558970501.db2.gz UQCYXBLFZPXUDO-MHWRWJLKSA-N 0 2 400.412 3.849 40 5 HHBBLN O=[N+]([O-])c1ccccc1S(=O)(=O)Nc1nnc(SCc2ccccc2)s1 ZINC000225556466 568773267 /nfs/dbraw/zinc/77/32/67/568773267.db2.gz CNKWNXQDYVGMNM-UHFFFAOYSA-N 0 2 408.486 3.539 40 5 HHBBLN Cc1ccc(S(=O)(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)cc1[N+](=O)[O-] ZINC000225015226 569323512 /nfs/dbraw/zinc/32/35/12/569323512.db2.gz OINQAZOFZDSGAT-UHFFFAOYSA-N 0 2 410.864 3.876 40 5 HHBBLN O=C1[C@@H]2[C@@H](C(=O)N1c1ccc([N+](=O)[O-])cc1O)C1c3ccccc3C2c2ccccc21 ZINC000005604746 560628905 /nfs/dbraw/zinc/62/89/05/560628905.db2.gz GDGULFYXNBYCAW-UJKMTWAASA-N 0 2 412.401 3.697 40 5 HHBBLN O=C1[C@H]2[C@H](C(=O)N1c1ccc([N+](=O)[O-])cc1O)C1c3ccccc3C2c2ccccc21 ZINC000005604743 560628919 /nfs/dbraw/zinc/62/89/19/560628919.db2.gz GDGULFYXNBYCAW-LIKPIUCQSA-N 0 2 412.401 3.697 40 5 HHBBLN Cc1ccc(S(=O)(=O)Nc2nnc(SCc3ccccc3)s2)cc1[N+](=O)[O-] ZINC000223183644 568922073 /nfs/dbraw/zinc/92/20/73/568922073.db2.gz DCCJACXTWAJBBY-UHFFFAOYSA-N 0 2 422.513 3.848 40 5 HHBBLN CCOC(=O)CN1C(=O)S/C(=C/c2ccc(-c3ccc(C)cc3[N+](=O)[O-])o2)C1=O ZINC000205677969 558970508 /nfs/dbraw/zinc/97/05/08/558970508.db2.gz WLIJZCBRFZTEFR-CXUHLZMHSA-N 0 2 416.411 3.763 40 5 HHBBLN O=Cc1cc([N+](=O)[O-])ccc1Sc1nc(-c2cc(Br)ccc2O)n[nH]1 ZINC000408608915 559221272 /nfs/dbraw/zinc/22/12/72/559221272.db2.gz XPQYDNBJKLAJEY-UHFFFAOYSA-N 0 2 421.232 3.812 40 5 HHBBLN O=C1N/C(=C\c2ccc(O)c([N+](=O)[O-])c2)C(=O)N1Cc1ccc(Cl)c(Cl)c1 ZINC000408962956 560658707 /nfs/dbraw/zinc/65/87/07/560658707.db2.gz LKJKFLBYLHUNMV-MLPAPPSSSA-N 0 2 408.197 3.700 40 5 HHBBLN O=C1[C@H]2[C@@H](C(=O)N1c1ccc([N+](=O)[O-])cc1O)C1c3ccccc3C2c2ccccc21 ZINC000018096784 569383451 /nfs/dbraw/zinc/38/34/51/569383451.db2.gz GDGULFYXNBYCAW-JQBYJRRVSA-N 0 2 412.401 3.697 40 5 HHBBLN O=[N+]([O-])c1ccc(S(=O)(=O)Nc2nnc(SCc3ccccc3)s2)cc1 ZINC000223160934 568917184 /nfs/dbraw/zinc/91/71/84/568917184.db2.gz IZBOBYZORBLHNE-UHFFFAOYSA-N 0 2 408.486 3.539 40 5 HHBBLN Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1nnc(-c2ccc(Cl)cc2)s1 ZINC000223176595 568920886 /nfs/dbraw/zinc/92/08/86/568920886.db2.gz GFVRDIJMTSVEKO-UHFFFAOYSA-N 0 2 410.864 3.876 40 5 HHBBLN COc1c(Cl)cc(Cl)cc1C(=O)NC(=S)Nc1cc([N+](=O)[O-])ccc1O ZINC000017090479 569273738 /nfs/dbraw/zinc/27/37/38/569273738.db2.gz GWMKPNGNXSLKFX-UHFFFAOYSA-N 0 2 416.242 3.743 40 5 HHBBLN O=[N+]([O-])c1cccc(S(=O)(=O)Nc2nnc(SCc3ccccc3)s2)c1 ZINC000223886427 569032152 /nfs/dbraw/zinc/03/21/52/569032152.db2.gz UYUMYVJUYZYWTJ-UHFFFAOYSA-N 0 2 408.486 3.539 40 5 HHBBLN O=c1[nH]c(=O)c([N+](=O)[O-])c(C=Cc2ccccc2OCc2cccc3ccccc32)[nH]1 ZINC000006496660 569333075 /nfs/dbraw/zinc/33/30/75/569333075.db2.gz MAHKWQDSQBBRBV-OUKQBFOZSA-N 0 2 415.405 3.874 40 5 HHBBLN Cc1ccc(C(=O)Nc2cc([N+](=O)[O-])ccc2O)cc1N1C(=O)c2ccccc2C1=O ZINC000018052120 569383433 /nfs/dbraw/zinc/38/34/33/569383433.db2.gz YRFYBTMKQUSQON-UHFFFAOYSA-N 0 2 417.377 3.662 40 5 HHBBLN O=C1S/C(=C\c2ccc(O)c([N+](=O)[O-])c2)C(=O)N1CCOc1ccc(F)cc1 ZINC000409051533 560670127 /nfs/dbraw/zinc/67/01/27/560670127.db2.gz AZSDXBZNOHVRNF-YBEGLDIGSA-N 0 2 404.375 3.555 40 5 HHBBLN CCn1c(SCC(=O)Nc2ccc(O)c([N+](=O)[O-])c2)nnc1-c1ccccc1C ZINC000409169319 560686522 /nfs/dbraw/zinc/68/65/22/560686522.db2.gz PKBGBXNKRFJXPR-UHFFFAOYSA-N 0 2 413.459 3.618 40 5 HHBBLN O=c1[nH]c(=O)c([N+](=O)[O-])c(C=Cc2ccc(OCc3c(F)cccc3Cl)cc2)[nH]1 ZINC000035386598 557704627 /nfs/dbraw/zinc/70/46/27/557704627.db2.gz CJXDIMHAPAPENG-RMKNXTFCSA-N 0 2 417.780 3.926 40 5 HHBBLN CCOC(=O)CN1C(=O)S/C(=C/c2ccc(-c3cc([N+](=O)[O-])ccc3C)o2)C1=O ZINC000205671220 558970439 /nfs/dbraw/zinc/97/04/39/558970439.db2.gz ISOMGHRCRQBQOJ-CXUHLZMHSA-N 0 2 416.411 3.763 40 5 HHBBLN CCn1c(SCC(=O)Nc2ccc(O)c([N+](=O)[O-])c2)nnc1-c1cccc(C)c1 ZINC000409126528 560681130 /nfs/dbraw/zinc/68/11/30/560681130.db2.gz CALLFXGHYPUNGL-UHFFFAOYSA-N 0 2 413.459 3.618 40 5 HHBBLN O=c1[nH]c(=O)c([N+](=O)[O-])c(C=Cc2ccc(-c3ccc(Cl)cc3[N+](=O)[O-])o2)[nH]1 ZINC000409325424 560710901 /nfs/dbraw/zinc/71/09/01/560710901.db2.gz YOMVUJNUHMMYIK-DJWKRKHSSA-N 0 2 404.722 3.788 40 5 HHBBLN O=c1[nH]c(=O)c([N+](=O)[O-])c(C=Cc2ccc(-c3ccc(Cl)c([N+](=O)[O-])c3)o2)[nH]1 ZINC000409309958 559247452 /nfs/dbraw/zinc/24/74/52/559247452.db2.gz ONFCMPJSJHKUCP-DJWKRKHSSA-N 0 2 404.722 3.788 40 5 HHBBLN COc1ccc(C(=O)NC(=S)Nc2cc(Cl)c(O)c(Cl)c2)cc1[N+](=O)[O-] ZINC000032118879 523681846 /nfs/dbraw/zinc/68/18/46/523681846.db2.gz QVQKSGHUAXJHFB-UHFFFAOYSA-N 0 2 416.242 3.743 40 5 HHBBLN O=C(NC(=S)Nc1cc([N+](=O)[O-])ccc1O)C(c1ccccc1)c1ccccc1 ZINC000035274168 569015994 /nfs/dbraw/zinc/01/59/94/569015994.db2.gz HDJOTDUAXZLCTL-UHFFFAOYSA-N 0 2 407.451 3.946 40 5 HHBBLN O=C(Nc1cccc([N+](=O)[O-])c1)c1ccc(NS(=O)(=O)c2cccs2)cc1 ZINC000010009721 569394918 /nfs/dbraw/zinc/39/49/18/569394918.db2.gz QCYPAJNFTRJYAD-UHFFFAOYSA-N 0 2 403.441 3.709 40 5 HHBBLN