smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)c(C)n1-c1ccncc1 ZINC000409208403 556997513 /nfs/dbraw/zinc/99/75/13/556997513.db2.gz FTQBRVXEOTYTOU-UDWIEESQSA-N 0 3 433.443 3.160 40 10 IGCBHN COc1ccc(N2CCN(C[C@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@@]6(CO6)[C@@H]5C[C@@H]43)CC2)cc1 ZINC000061991212 557829808 /nfs/dbraw/zinc/82/98/08/557829808.db2.gz BTDFXRGYBMACRJ-WJXVZKHPSA-N 0 3 440.584 3.344 40 10 IGCBHN CCC(CC)NC(=O)c1[nH]nc2c1COC[C@@]21CCN(Cc2ccc(N(C)C)cc2)C1 ZINC000306124040 568763007 /nfs/dbraw/zinc/76/30/07/568763007.db2.gz BDZLYMUEJSRUFE-DEOSSOPVSA-N 0 3 425.577 3.068 40 10 IGCBHN COC(=O)c1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccccc4O)[C@H]3C2=O)cc1 ZINC000101025779 556644356 /nfs/dbraw/zinc/64/43/56/556644356.db2.gz GNMSAOWUQQBDTJ-VSKRKVRLSA-N 0 3 444.443 3.230 40 10 IGCBHN COc1cc(N2CCOCC2)ccc1CN1C[C@@H](c2ccccc2)[C@]2(C1)CCCC(=O)N2 ZINC000019549987 556795135 /nfs/dbraw/zinc/79/51/35/556795135.db2.gz KKZKFVJWGNFKBA-JYFHCDHNSA-N 0 3 435.568 3.170 40 10 IGCBHN CNc1cc([C@H]2CCCN(Cc3ccc4c(c3)CCCN4C)C2)nc(CN(C)C(C)=O)n1 ZINC000072370164 556934065 /nfs/dbraw/zinc/93/40/65/556934065.db2.gz JDXBVRMACIIOIU-NRFANRHFSA-N 0 3 436.604 3.259 40 10 IGCBHN CCC(CC)NC(=O)c1[nH]nc2c1COC[C@]21CCN(Cc2ccc(N(C)C)cc2)C1 ZINC000306124041 568763004 /nfs/dbraw/zinc/76/30/04/568763004.db2.gz BDZLYMUEJSRUFE-XMMPIXPASA-N 0 3 425.577 3.068 40 10 IGCBHN COc1cc(N2CCOCC2)ccc1CN1CCC(NC(C)=O)(c2ccc(F)cc2)CC1 ZINC000019021119 556693598 /nfs/dbraw/zinc/69/35/98/556693598.db2.gz XBURPULIGDQBRE-UHFFFAOYSA-N 0 3 441.547 3.298 40 10 IGCBHN CNc1cc([C@H]2CCCN(Cc3ccc(N4CCCC4)cc3)C2)nc(CN(C)C(C)=O)n1 ZINC000072370162 556933936 /nfs/dbraw/zinc/93/39/36/556933936.db2.gz HQIJGUZSJBPAME-NRFANRHFSA-N 0 3 436.604 3.476 40 10 IGCBHN Cc1ccc(O)c(CN2CCC[C@@H]2c2c(-c3ccnc(N4CCCC4)n3)cnn2CCO)c1 ZINC000019133471 556705121 /nfs/dbraw/zinc/70/51/21/556705121.db2.gz IAOHBOGXEWCPBF-JOCHJYFZSA-N 0 3 448.571 3.284 40 10 IGCBHN Cc1ccc([O-])c(C[N@@H+]2CCC[C@@H]2c2c(-c3ccnc(N4CCCC4)n3)cnn2CCO)c1 ZINC000019133471 556705123 /nfs/dbraw/zinc/70/51/23/556705123.db2.gz IAOHBOGXEWCPBF-JOCHJYFZSA-N 0 3 448.571 3.284 40 10 IGCBHN Cc1ccc([O-])c(C[N@H+]2CCC[C@@H]2c2c(-c3ccnc(N4CCCC4)n3)cnn2CCO)c1 ZINC000019133471 556705124 /nfs/dbraw/zinc/70/51/24/556705124.db2.gz IAOHBOGXEWCPBF-JOCHJYFZSA-N 0 3 448.571 3.284 40 10 IGCBHN CNc1cc([C@@H]2CCCN(Cc3ccc(N4CCCC4)cc3)C2)nc(CN(C)C(C)=O)n1 ZINC000072370161 556934096 /nfs/dbraw/zinc/93/40/96/556934096.db2.gz HQIJGUZSJBPAME-OAQYLSRUSA-N 0 3 436.604 3.476 40 10 IGCBHN COc1ccc(N2CCN(C[C@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@H](C)[C@]56O[C@@H]6[C@@H]43)CC2)cc1 ZINC000061992793 557829779 /nfs/dbraw/zinc/82/97/79/557829779.db2.gz PRAIGGPCHKMTSE-JVMIVFNJSA-N 0 3 440.584 3.343 40 10 IGCBHN COc1cc(N2CCOCC2)ccc1CN1CCC([C@@]2(C)CCCCN(C)C2=O)CC1 ZINC000072371987 556941550 /nfs/dbraw/zinc/94/15/50/556941550.db2.gz BTDGAYMRYLYRHR-RUZDIDTESA-N 0 3 429.605 3.392 40 10 IGCBHN COc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2cc(C)n(-c3ccncc3)c2C)C1=O ZINC000409245600 557027269 /nfs/dbraw/zinc/02/72/69/557027269.db2.gz WITRNBVSJHGLLJ-DEDYPNTBSA-N 0 3 445.479 3.029 40 10 IGCBHN COc1ccc(N2CCN(C[C@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@@]6(CO6)[C@H]5C[C@@H]43)CC2)cc1 ZINC000061991214 557829751 /nfs/dbraw/zinc/82/97/51/557829751.db2.gz BTDFXRGYBMACRJ-SDLUQVTBSA-N 0 3 440.584 3.344 40 10 IGCBHN Cc1sc2ncn(CC3(O)CCN(Cc4ccc(N(C)C)cc4)CC3)c(=O)c2c1C ZINC000019561541 556802842 /nfs/dbraw/zinc/80/28/42/556802842.db2.gz IQTLYASZOLWIOX-UHFFFAOYSA-N 0 3 426.586 3.168 40 10 IGCBHN O=C1CCCC[C@]2(CN(Cc3ccc(N4CCOCC4)c(F)c3)C[C@H]2c2ccccn2)N1 ZINC000019402261 556753936 /nfs/dbraw/zinc/75/39/36/556753936.db2.gz MYEYPPBZJHBNOT-NBGIEHNGSA-N 0 3 438.547 3.086 40 10 IGCBHN COc1ccc(CN[C@@H]2CCC(=O)N[C@H]2c2cc(F)cc(F)c2)cc1Cn1cccn1 ZINC000019559466 556801289 /nfs/dbraw/zinc/80/12/89/556801289.db2.gz SWXPCUPUUWWRIE-OFNKIYASSA-N 0 3 426.467 3.328 40 10 IGCBHN O=C1C2ON(c3ccccc3)[C@H](c3ccc(O)c(O)c3)[C@@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1 ZINC000102762277 557307410 /nfs/dbraw/zinc/30/74/10/557307410.db2.gz VDEZKUQXZXNLAT-HBMCJLEFSA-N 0 3 447.403 3.057 40 10 IGCBHN Cc1ccc(O)c(CN2CCC[C@H]2c2c(-c3ccnc(N4CCCC4)n3)cnn2CCO)c1 ZINC000019133475 556705008 /nfs/dbraw/zinc/70/50/08/556705008.db2.gz IAOHBOGXEWCPBF-QFIPXVFZSA-N 0 3 448.571 3.284 40 10 IGCBHN Cc1ccc([O-])c(C[N@@H+]2CCC[C@H]2c2c(-c3ccnc(N4CCCC4)n3)cnn2CCO)c1 ZINC000019133475 556705010 /nfs/dbraw/zinc/70/50/10/556705010.db2.gz IAOHBOGXEWCPBF-QFIPXVFZSA-N 0 3 448.571 3.284 40 10 IGCBHN Cc1ccc([O-])c(C[N@H+]2CCC[C@H]2c2c(-c3ccnc(N4CCCC4)n3)cnn2CCO)c1 ZINC000019133475 556705012 /nfs/dbraw/zinc/70/50/12/556705012.db2.gz IAOHBOGXEWCPBF-QFIPXVFZSA-N 0 3 448.571 3.284 40 10 IGCBHN Cc1ccc([O-])c(C[N@H+]2C[C@@H](C(=O)NC(C)C)[C@H](c3ccnc(N4CCCCC4)n3)C2)c1 ZINC000019133593 556705040 /nfs/dbraw/zinc/70/50/40/556705040.db2.gz JBMZIFBKCSZVRE-NHCUHLMSSA-N 0 3 437.588 3.221 40 10 IGCBHN Cc1ccc([O-])c(C[N@@H+]2C[C@@H](C(=O)NC(C)C)[C@H](c3ccnc(N4CCCCC4)n3)C2)c1 ZINC000019133593 556705042 /nfs/dbraw/zinc/70/50/42/556705042.db2.gz JBMZIFBKCSZVRE-NHCUHLMSSA-N 0 3 437.588 3.221 40 10 IGCBHN CNc1cc([C@@H]2CCCN(Cc3ccc4c(c3)CCCN4C)C2)nc(CN(C)C(C)=O)n1 ZINC000072370163 556934018 /nfs/dbraw/zinc/93/40/18/556934018.db2.gz JDXBVRMACIIOIU-OAQYLSRUSA-N 0 3 436.604 3.259 40 10 IGCBHN O=C1C2ON(c3ccccc3)[C@H](c3ccc(O)c(O)c3)[C@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1 ZINC000102762281 557307455 /nfs/dbraw/zinc/30/74/55/557307455.db2.gz VDEZKUQXZXNLAT-NJYVYQBISA-N 0 3 447.403 3.057 40 10 IGCBHN COC(=O)c1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccccc4O)[C@@H]3C2=O)cc1 ZINC000101025777 556644437 /nfs/dbraw/zinc/64/44/37/556644437.db2.gz GNMSAOWUQQBDTJ-FKBYEOEOSA-N 0 3 444.443 3.230 40 10 IGCBHN COC(=O)c1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccccc4O)[C@@H]3C2=O)cc1 ZINC000008743060 569473057 /nfs/dbraw/zinc/47/30/57/569473057.db2.gz GNMSAOWUQQBDTJ-BDTNDASRSA-N 0 3 444.443 3.230 40 10 IGCBHN COc1cc(N2CCOCC2)ccc1CN1CCC([C@]2(C)CCCCN(C)C2=O)CC1 ZINC000072371988 556941628 /nfs/dbraw/zinc/94/16/28/556941628.db2.gz BTDGAYMRYLYRHR-VWLOTQADSA-N 0 3 429.605 3.392 40 10 IGCBHN CN(C)c1ccc(CN(CCCn2ccnc2)Cc2ccc3c(c2)n(C)c(=O)n3C)cc1 ZINC000013991181 557400129 /nfs/dbraw/zinc/40/01/29/557400129.db2.gz FAZJMSJIDMWVRD-UHFFFAOYSA-N 0 3 432.572 3.232 40 10 IGCBHN COC(=O)c1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccccc4O)[C@H]3C2=O)cc1 ZINC000008856489 569291336 /nfs/dbraw/zinc/29/13/36/569291336.db2.gz GNMSAOWUQQBDTJ-FSSWDIPSSA-N 0 3 444.443 3.230 40 10 IGCBHN CC[C@H]1C[N@H+](Cc2ccc(OC)cc2[O-])CC[C@H]1CC(=O)N1CCC(C(=O)OC)CC1 ZINC000008300200 291355844 /nfs/dbraw/zinc/35/58/44/291355844.db2.gz GUNPMJUJBNVBGD-HKUYNNGSSA-N 0 3 432.561 3.051 40 10 biogenic,in-vitro IGCBHN CC[C@H]1C[N@@H+](Cc2ccc(OC)cc2[O-])CC[C@H]1CC(=O)N1CCC(C(=O)OC)CC1 ZINC000008300200 291355847 /nfs/dbraw/zinc/35/58/47/291355847.db2.gz GUNPMJUJBNVBGD-HKUYNNGSSA-N 0 3 432.561 3.051 40 10 biogenic,in-vitro IGCBHN CC(=O)N1C[C@H](C(N)=O)[C@@H](c2ccc(CN(C)Cc3ccc(N4CCCC4)cc3C)cc2)C1 ZINC000019699238 556858482 /nfs/dbraw/zinc/85/84/82/556858482.db2.gz MXBXSUMSLYRDAS-FTJBHMTQSA-N 0 3 448.611 3.274 40 10 IGCBHN CNc1nc(C2CCN(Cc3ccc(N4CCCC4)cc3)CC2)nc2c1CCN(C(C)=O)C2 ZINC000019710953 556875113 /nfs/dbraw/zinc/87/51/13/556875113.db2.gz NYSAYPWNLFLWBE-UHFFFAOYSA-N 0 3 448.615 3.403 40 10 IGCBHN CCOc1cccc(C[NH+]2CCC(c3nc(C)c(C)c(N4CCOCC4)n3)CC2)c1[O-] ZINC000019520006 556775560 /nfs/dbraw/zinc/77/55/60/556775560.db2.gz DAHMQRPMDNEIMU-UHFFFAOYSA-N 0 3 426.561 3.414 40 10 IGCBHN CCOc1cccc(CN2CCC(c3nc(C)c(C)c(N4CCOCC4)n3)CC2)c1O ZINC000019520006 556775563 /nfs/dbraw/zinc/77/55/63/556775563.db2.gz DAHMQRPMDNEIMU-UHFFFAOYSA-N 0 3 426.561 3.414 40 10 IGCBHN Cc1cc(-c2cnc(N3CCOCC3)nc2C2CC[NH+](Cc3ccccc3[O-])CC2)on1 ZINC000019123240 556702118 /nfs/dbraw/zinc/70/21/18/556702118.db2.gz GCRZENXENHRCGJ-UHFFFAOYSA-N 0 3 435.528 3.362 40 10 IGCBHN Cc1ccc(C[N@H+]2C[C@@H](C(=O)NC(C)C)[C@H](c3ccnc(N4CCCCC4)n3)C2)c([O-])c1 ZINC000019133815 556705265 /nfs/dbraw/zinc/70/52/65/556705265.db2.gz KUKRZZYJXACFQQ-NHCUHLMSSA-N 0 3 437.588 3.221 40 10 IGCBHN Cc1ccc(C[N@@H+]2C[C@@H](C(=O)NC(C)C)[C@H](c3ccnc(N4CCCCC4)n3)C2)c([O-])c1 ZINC000019133815 556705268 /nfs/dbraw/zinc/70/52/68/556705268.db2.gz KUKRZZYJXACFQQ-NHCUHLMSSA-N 0 3 437.588 3.221 40 10 IGCBHN