smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccnc2c1C(=NNC(N)=[NH2+])C[C@H](c1ccccc1Cl)C2 ZINC000013474676 201896906 /nfs/dbraw/zinc/89/69/06/201896906.db2.gz UNUUDMGTESLXRG-CONVLBPTSA-N 1 1 343.818 2.451 1 30 EEEFMO COc1cc2c(cc1OC)[C@@]13C=C(OC)C(=O)C=C1[C@@H](C2)[N@@H+](C)CC3 ZINC000036375305 201079886 /nfs/dbraw/zinc/07/98/86/201079886.db2.gz DBPGJIUVRZHFCM-FOIQADDNSA-N 1 1 341.407 2.241 1 30 EEEFMO COc1cc2c(cc1OC)[C@@]13C=C(OC)C(=O)C=C1[C@@H](C2)[N@H+](C)CC3 ZINC000036375305 201079888 /nfs/dbraw/zinc/07/98/88/201079888.db2.gz DBPGJIUVRZHFCM-FOIQADDNSA-N 1 1 341.407 2.241 1 30 EEEFMO CC(C)[C@@](C#N)(CCCN1CC[NH+](CCO)CC1)c1ccccc1 ZINC000022927197 212335799 /nfs/dbraw/zinc/33/57/99/212335799.db2.gz NSRKKRFXMCQGMY-FQEVSTJZSA-N 1 1 329.488 2.494 1 30 EEEFMO C=C(C)OC(=O)[C@H]1CC[N@H+]2C[C@@H]3C[C@@H](CN4C(=O)CCC[C@H]34)[C@@H]2C1 ZINC000040848025 213393825 /nfs/dbraw/zinc/39/38/25/213393825.db2.gz KYNLTFRMKGZMBW-VIQHNZTISA-N 1 1 332.444 2.175 1 30 EEEFMO COc1cc2c(cc1OC)[C@]13C[C@@H](OC)C=C[C@@]14O[C@H]4C[N@H+]3CCC2 ZINC000031719784 560089533 /nfs/dbraw/zinc/08/95/33/560089533.db2.gz JCKPCZAYDZJZIL-GAZPGATBSA-N 1 1 343.423 2.273 1 30 biogenic,in-vitro EEEFMO C=C1C[C@]23CC(=O)[C@@H]4[C@]56CC(=O)C[C@@]4(C)C[N@H+](C)[C@@H]5[C@H]2C(=O)[C@H]1C[C@H]36 ZINC000095910365 560058887 /nfs/dbraw/zinc/05/88/87/560058887.db2.gz MAYJMKOWBZXVIJ-AONQXHEUSA-N 1 1 339.435 2.026 1 30 biogenic,in-vitro EEEFMO COc1cc2c(cc1OC)[C@@]13C[C@@H](OC)C=C[C@]14O[C@@H]4C[N@H+]3CCC2 ZINC000095911275 560058242 /nfs/dbraw/zinc/05/82/42/560058242.db2.gz JCKPCZAYDZJZIL-WEFJBSGNSA-N 1 1 343.423 2.273 1 30 biogenic,in-vitro EEEFMO COc1cc2c(cc1OC)[C@]13CC[N@@H+](C)[C@]1(C=C(OC)C(=O)C3)CC2 ZINC000095914935 560055331 /nfs/dbraw/zinc/05/53/31/560055331.db2.gz XWTJDHWJXSZTLM-UXHICEINSA-N 1 1 343.423 2.465 1 30 biogenic,in-vitro EEEFMO O=C(/C=C/c1ccc2c(c1)C[N@H+](CCc1cnn3ccccc13)C2)NO ZINC000072176496 216064957 /nfs/dbraw/zinc/06/49/57/216064957.db2.gz KMTIRMHMRODSJK-FNORWQNLSA-N 1 1 348.406 2.411 1 30 EEEFMO C=CC[N@@H+]1[C@@H]2CC[C@H]1[C@H](C(=O)OC)[C@@H](OC(=O)c1ccccc1)C2 ZINC000036177531 213073921 /nfs/dbraw/zinc/07/39/21/213073921.db2.gz OLKZDWYIZCZYLB-QZWWFDLISA-N 1 1 329.396 2.424 1 30 EEEFMO N#Cc1cccc(C[N@H+]2CCC(=O)N([C@H](CO)c3ccccc3)CC2)c1 ZINC000012474367 211390319 /nfs/dbraw/zinc/39/03/19/211390319.db2.gz LRYGOSLHXMDDBW-HXUWFJFHSA-N 1 1 349.434 2.326 3 30 EEEFMO C#CC(=O)Nc1ccc2c(c1)C(=Cc1[nH+]c(CC)[nH]c1C)C(=O)N2C ZINC000072139710 216026063 /nfs/dbraw/zinc/02/60/63/216026063.db2.gz UBEWSNYQULDEAG-UVTDQMKNSA-N 1 1 334.379 2.369 1 30 EEEFMO COc1ccc2c(c1O)[C@@]13CC[N@H+](C)[C@@]1(C=C(OC)C(=O)C3)CC2 ZINC000013385028 560216149 /nfs/dbraw/zinc/21/61/49/560216149.db2.gz RARWEROUOQPTCJ-RBUKOAKNSA-N 1 1 329.396 2.162 1 30 biogenic,in-vitro EEEFMO COc1ccc2c(c1O)[C@@]13CC[N@@H+](C)[C@@]1(C=C(OC)C(=O)C3)CC2 ZINC000013385028 560216151 /nfs/dbraw/zinc/21/61/51/560216151.db2.gz RARWEROUOQPTCJ-RBUKOAKNSA-N 1 1 329.396 2.162 1 30 biogenic,in-vitro EEEFMO [NH2+]=C(NN=Cc1ccc(-c2cn3ccccc3n2)cc1)N1CCOCC1 ZINC000040496331 213321299 /nfs/dbraw/zinc/32/12/99/213321299.db2.gz HMHGNZBLLFIVRD-BKUYFWCQSA-N 1 1 348.410 2.192 1 30 EEEFMO C=CCCO[C@H]1C=C2CC[N@H+]3Cc4cc5c(cc4[C@@H]([C@@H]23)[C@@H]1O)OCO5 ZINC000103269016 219280645 /nfs/dbraw/zinc/28/06/45/219280645.db2.gz PGVLINOSQFPUMG-VNTMZGSJSA-N 1 1 341.407 2.349 1 30 EEEFMO C[N@H+](CC(=O)[C@@H](Cc1ccccc1)C(=O)NO)Cc1ccccc1 ZINC000101071043 219115556 /nfs/dbraw/zinc/11/55/56/219115556.db2.gz VMWDFCRHJFIGQM-QGZVFWFLSA-N 1 1 326.396 2.052 1 30 EEEFMO C[N@@H+](CC(=O)[C@@H](Cc1ccccc1)C(=O)NO)Cc1ccccc1 ZINC000101071043 219115557 /nfs/dbraw/zinc/11/55/57/219115557.db2.gz VMWDFCRHJFIGQM-QGZVFWFLSA-N 1 1 326.396 2.052 1 30 EEEFMO C[N@H+](CC(=O)[C@H](Cc1ccccc1)C(=O)NO)Cc1ccccc1 ZINC000101071048 219115612 /nfs/dbraw/zinc/11/56/12/219115612.db2.gz VMWDFCRHJFIGQM-KRWDZBQOSA-N 1 1 326.396 2.052 1 30 EEEFMO C[N@@H+](CC(=O)[C@H](Cc1ccccc1)C(=O)NO)Cc1ccccc1 ZINC000101071048 219115614 /nfs/dbraw/zinc/11/56/14/219115614.db2.gz VMWDFCRHJFIGQM-KRWDZBQOSA-N 1 1 326.396 2.052 1 30 EEEFMO Cc1ccc2n(C)c(C=Cc3ccc(C=NNC(=N)NO)cc3)c[n+]2c1 ZINC000040472472 213309904 /nfs/dbraw/zinc/30/99/04/213309904.db2.gz ORWLNGOHRNHGHI-UXQBEKABSA-N 1 1 349.418 2.080 1 30 EEEFMO COCC(=O)N1CCC2(CCC[N@@H+](Cc3ccc(C#N)cc3)C2)CC1 ZINC000003956085 210095442 /nfs/dbraw/zinc/09/54/42/210095442.db2.gz VPJYWROPQZDYKZ-UHFFFAOYSA-N 1 1 341.455 2.409 1 30 EEEFMO COc1ccc2c(c1O)[C@@]13C=C(OC)C(=O)C[C@H]1[C@@H](C2)[N@H+](C)CC3 ZINC000038214211 560086166 /nfs/dbraw/zinc/08/61/66/560086166.db2.gz OWDQPILTDJLGCN-QUJCMNEKSA-N 1 1 329.396 2.018 1 30 biogenic,in-vitro EEEFMO CS(=O)(=O)N1CCC2(CCC[N@@H+](Cc3ccc(C#N)cc3)C2)CC1 ZINC000003956071 210095016 /nfs/dbraw/zinc/09/50/16/210095016.db2.gz GNJRSSDTRIXAPO-UHFFFAOYSA-N 1 1 347.484 2.196 1 30 EEEFMO CC(C)[C@](C#N)(CCCN1CC[NH+](CCO)CC1)c1ccccc1 ZINC000022927193 212336153 /nfs/dbraw/zinc/33/61/53/212336153.db2.gz NSRKKRFXMCQGMY-HXUWFJFHSA-N 1 1 329.488 2.494 1 30 EEEFMO C[NH+](C)CC/N=C1\c2ccccc2CS(=O)(=O)c2ccccc21 ZINC000027101385 202151962 /nfs/dbraw/zinc/15/19/62/202151962.db2.gz WIANMMWHIDRGPS-VHEBQXMUSA-N 1 1 328.437 2.373 1 30 EEEFMO CC[C@H](C)[C@H]([NH2+]C[C@@H](N)CS)C(=O)NCc1ccc(C)cc1C ZINC000027315782 202154059 /nfs/dbraw/zinc/15/40/59/202154059.db2.gz ZBVDGGZJTGDHST-XKQJLSEDSA-N 1 1 337.533 2.181 1 30 EEEFMO CC[C@@H](C)[C@H]([NH2+]C[C@@H](N)CS)C(=O)NCc1ccc(C)cc1C ZINC000038311863 213207111 /nfs/dbraw/zinc/20/71/11/213207111.db2.gz ZBVDGGZJTGDHST-XYPHTWIQSA-N 1 1 337.533 2.181 1 30 EEEFMO C=CC[N@@H+]1[C@@H]2CC[C@H]1[C@@H](C(=O)OC)[C@@H](OC(=O)c1ccccc1)C2 ZINC000036177527 213074053 /nfs/dbraw/zinc/07/40/53/213074053.db2.gz OLKZDWYIZCZYLB-LTIDMASMSA-N 1 1 329.396 2.424 1 30 EEEFMO CC1=C(NCCCN2CC[NH+](C)CC2)C(=O)c2ccccc2C1=O ZINC000100872311 219110146 /nfs/dbraw/zinc/11/01/46/219110146.db2.gz FALQLITXWZAKLX-JZJYNLBNSA-N 1 1 327.428 2.250 1 30 EEEFMO