smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc2ncc3c(n2n1)C[C@H]1CC[C@@H]3[N@H+]1Cc1ccccc1O ZINC000072336905 431336994 /nfs/dbraw/zinc/33/69/94/431336994.db2.gz WWKOPNNOUAFWGL-ZBFHGGJFSA-N -1 1 320.396 3.005 40 10 DGCBMM CC1=NN(c2ccccc2)C(=O)C1=CNc1ccc(C(=O)[O-])cc1 ZINC000100927417 431983305 /nfs/dbraw/zinc/98/33/05/431983305.db2.gz XJUFJVQNPISTMC-WJDWOHSUSA-N -1 1 321.336 3.103 40 10 DGCBMM Cc1[nH]n(-c2ccccc2)c(=O)c1C=Nc1ccc(C(=O)[O-])cc1 ZINC000100927417 431983307 /nfs/dbraw/zinc/98/33/07/431983307.db2.gz XJUFJVQNPISTMC-WJDWOHSUSA-N -1 1 321.336 3.103 40 10 DGCBMM Cc1cc2ncc3c(n2n1)C[C@@H]1CC[C@H]3[N@H+]1Cc1ccccc1O ZINC000072336906 431336874 /nfs/dbraw/zinc/33/68/74/431336874.db2.gz WWKOPNNOUAFWGL-GOEBONIOSA-N -1 1 320.396 3.005 40 10 DGCBMM COc1cc(N2CCCCC2)ccc1C=C1SC(=O)[N-]C1=O ZINC000409255875 434600686 /nfs/dbraw/zinc/60/06/86/434600686.db2.gz ZYOXHSHRXJNFPI-NTEUORMPSA-N -1 1 318.398 3.009 40 10 DGCBMM Cc1[nH]n(-c2ccccc2)c(=O)c1C=Nc1ccccc1C(=O)[O-] ZINC000008573477 431401309 /nfs/dbraw/zinc/40/13/09/431401309.db2.gz ZRGRODYQPGDTGT-PTNGSMBKSA-N -1 1 321.336 3.103 40 10 DGCBMM Cc1ccc2c([O-])c3c(cc2c1O)C(=O)c1ccccc1C3=O ZINC000005618697 281049428 /nfs/dbraw/zinc/04/94/28/281049428.db2.gz LUEHWKLYHOPTLW-UHFFFAOYSA-N -1 1 304.301 3.335 40 10 DGCBMM CCCc1n[n-]c(=S)n1NCc1ccc(N2CCCC2)cc1 ZINC000007365382 181458160 /nfs/dbraw/zinc/45/81/60/181458160.db2.gz JSXXQVVLFPFRBN-UHFFFAOYSA-N -1 1 317.462 3.237 40 10 DGCBMM Cc1cc(C)c(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)c(C)c1 ZINC000035352394 400387955 /nfs/dbraw/zinc/38/79/55/400387955.db2.gz GKAQMOJXFXUQNE-BOPFTXTBSA-N -1 1 306.365 3.073 40 10 DGCBMM CC[C@@H](C)Oc1ccc(C=C2SC(=S)[N-]C2=O)cc1OC ZINC000409332371 434599845 /nfs/dbraw/zinc/59/98/45/434599845.db2.gz QWAKNKKAMYYARV-TVNQGELYSA-N -1 1 323.439 3.361 40 10 DGCBMM CCOC([O-])=C1SC(c2cccc(C(F)(F)F)c2)=NC1=O ZINC000100328645 431981783 /nfs/dbraw/zinc/98/17/83/431981783.db2.gz VOXKCQDOTOJJPH-FMIVXFBMSA-N -1 1 317.288 3.489 40 10 DGCBMM Cc1[n-]n(-c2ccccc2)c(=O)c1C=Nc1ccc(C)cc1O ZINC000408722651 434593476 /nfs/dbraw/zinc/59/34/76/434593476.db2.gz AZKWDIFKMWYBDK-PTNGSMBKSA-N -1 1 307.353 3.419 40 10 DGCBMM CCN1c2ccccc2C=CC1=CC=C1SC(=S)[N-]C1=O ZINC000100937256 431983199 /nfs/dbraw/zinc/98/31/99/431983199.db2.gz LSOPCRXVPTYJQX-SPEXVAAVSA-N -1 1 314.435 3.455 40 10 DGCBMM Cc1cc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)c(C)n1C(C)C ZINC000034718830 400386736 /nfs/dbraw/zinc/38/67/36/400386736.db2.gz SRLJOJNUYDKFCX-BOPFTXTBSA-N -1 1 323.396 3.147 40 10 DGCBMM O=C1[N-]C(=S)S/C1=C\c1ccc(Sc2ccccn2)o1 ZINC000408994300 434594647 /nfs/dbraw/zinc/59/46/47/434594647.db2.gz ZDYGBFWHBIEXJV-CLFYSBASSA-N -1 1 320.420 3.315 40 10 DGCBMM O=C1[N-]C(=S)SC1=CNc1cc(Cl)cc(Cl)c1 ZINC000012173336 284867762 /nfs/dbraw/zinc/86/77/62/284867762.db2.gz ISDHGDVYMFQGRG-YWEYNIOJSA-N -1 1 305.211 3.395 40 10 DGCBMM Cc1ccc(N2[N-]C(=O)/C(=C\C=C\c3ccccc3)C2=O)cc1 ZINC000005544081 431313166 /nfs/dbraw/zinc/31/31/66/431313166.db2.gz WSTIWTNEALTGTP-BDKUJZOCSA-N -1 1 304.349 3.013 40 10 DGCBMM CCOC([O-])=C1SC(c2cccc(C(F)(F)F)c2)=NC1=O ZINC000100328642 431981644 /nfs/dbraw/zinc/98/16/44/431981644.db2.gz VOXKCQDOTOJJPH-XFXZXTDPSA-N -1 1 317.288 3.489 40 10 DGCBMM O=C1[N-]C(=S)NC1=CC1=CC(=NNc2ccccc2)C=CC1=O ZINC000105639199 432018888 /nfs/dbraw/zinc/01/88/88/432018888.db2.gz FRGSLDHILMIQGB-SOVQPLPISA-N -1 1 324.365 3.153 40 10 DGCBMM CCOC(=O)c1[n-]nc(-c2ccc(Cl)cc2)c1N=NN(C)C ZINC000018085269 182092631 /nfs/dbraw/zinc/09/26/31/182092631.db2.gz HIWPVWMBHFDBLC-VHEBQXMUSA-N -1 1 321.768 3.467 40 10 DGCBMM CCOC(=O)c1n[n-]c(-c2ccc(Cl)cc2)c1N=NN(C)C ZINC000018085269 182092635 /nfs/dbraw/zinc/09/26/35/182092635.db2.gz HIWPVWMBHFDBLC-VHEBQXMUSA-N -1 1 321.768 3.467 40 10 DGCBMM CC[C@H](C)Oc1ccc(C=C2SC(=S)[N-]C2=O)cc1OC ZINC000409332361 434600005 /nfs/dbraw/zinc/60/00/05/434600005.db2.gz QWAKNKKAMYYARV-ITTMYVLYSA-N -1 1 323.439 3.361 40 10 DGCBMM CCOc1cc(C=C2SC(=S)[N-]C2=O)ccc1OC(C)C ZINC000040942131 183149808 /nfs/dbraw/zinc/14/98/08/183149808.db2.gz QJRITDXEYHOJKR-JYRVWZFOSA-N -1 1 323.439 3.361 40 10 DGCBMM Cc1ccc(N2[N-]C(=O)/C(=C\C=C\c3ccccc3)C2=O)cc1C ZINC000000206595 431145325 /nfs/dbraw/zinc/14/53/25/431145325.db2.gz KYKPWDBYAFAJCY-XICJKMHVSA-N -1 1 318.376 3.321 40 10 DGCBMM Cc1cc(C=C2SC(=O)[N-]C2=O)c(C)n1-c1ccc(O)cc1 ZINC000106692065 432021495 /nfs/dbraw/zinc/02/14/95/432021495.db2.gz ARWYESJJQJIVAU-ZSOIEALJSA-N -1 1 314.366 3.124 40 10 DGCBMM Cc1cc(N2CCCC2)c(F)cc1C=C1SC(=S)[N-]C1=O ZINC000006626225 400093599 /nfs/dbraw/zinc/09/35/99/400093599.db2.gz CCTGGHABZCUNOW-MDWZMJQESA-N -1 1 322.430 3.223 40 10 DGCBMM O=C1[N-]C(=S)SC1=CNc1ccc(Cl)c(Cl)c1 ZINC000584906287 400124317 /nfs/dbraw/zinc/12/43/17/400124317.db2.gz RQJZHYDQWCTSJS-YWEYNIOJSA-N -1 1 305.211 3.395 40 10 DGCBMM CCS(=O)(=O)[N-]c1ccc(Cl)cc1C(=O)c1ccccc1 ZINC000223026100 432674651 /nfs/dbraw/zinc/67/46/51/432674651.db2.gz HREZGYDOLCHBTJ-UHFFFAOYSA-N -1 1 323.801 3.333 40 10 DGCBMM CCOC(=O)c1[n-]nc(-c2ccc(Cl)cc2)c1N=NN(C)C ZINC000104127849 432014565 /nfs/dbraw/zinc/01/45/65/432014565.db2.gz HIWPVWMBHFDBLC-HNENSFHCSA-N -1 1 321.768 3.467 40 10 DGCBMM CCOC(=O)c1n[n-]c(-c2ccc(Cl)cc2)c1N=NN(C)C ZINC000104127849 432014568 /nfs/dbraw/zinc/01/45/68/432014568.db2.gz HIWPVWMBHFDBLC-HNENSFHCSA-N -1 1 321.768 3.467 40 10 DGCBMM O=C1c2c([O-])ccc(Cl)c2C(=O)c2c(O)ccc(Cl)c21 ZINC000004748496 285014072 /nfs/dbraw/zinc/01/40/72/285014072.db2.gz MVTQMYUSTKVGRP-UHFFFAOYSA-N -1 1 309.104 3.180 40 10 DGCBMM Cc1cc(C=C2SC(=S)[N-]C2=O)ccc1N1CCCC1 ZINC000015227009 400161434 /nfs/dbraw/zinc/16/14/34/400161434.db2.gz GWCKIEJNYFMBNM-LCYFTJDESA-N -1 1 304.440 3.084 40 10 DGCBMM Cc1ccc(/C=C2/C(=O)[N-]N(c3ccc(C)c(C)c3)C2=O)cc1 ZINC000013576541 431560197 /nfs/dbraw/zinc/56/01/97/431560197.db2.gz NZEMHYSUWGJERS-BOPFTXTBSA-N -1 1 306.365 3.073 40 10 DGCBMM