smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=C(C)C[N@H+](CC)Cc1ccc(OC)c(OC[C@H](O)CN2CC[NH+](C)CC2)c1 ZINC000019839339 518599283 /nfs/dbraw/zinc/59/92/83/518599283.db2.gz QCPHFZJUNQTENZ-HXUWFJFHSA-N 2 1 391.556 2.080 50 30 GEEAMP COC[C@@]12CC[C@@H]([NH+]3CCOCC3)C[C@H]1CC[N@@H+](Cc1cc(C#N)n(C)c1)C2 ZINC000072163478 205314582 /nfs/dbraw/zinc/31/45/82/205314582.db2.gz GNFMDBYEFAWDOI-SJBKTWHCSA-N 2 1 386.540 2.236 50 30 GEEAMP N#CCc1ccc(OC[C@H](O)C[NH2+]Cc2ccc(C[NH+]3CCOCC3)cc2)cc1 ZINC000023717741 570330011 /nfs/dbraw/zinc/33/00/11/570330011.db2.gz YGZBNHMIULRDRN-JOCHJYFZSA-N 2 1 395.503 2.114 50 30 GEEAMP CC(C)c1ccc(C[N@H+]2CCC[C@@]3(CCN(C(=O)CN4CC(=O)[O+]=N4)C3)C2)cc1 ZINC000015074598 570878401 /nfs/dbraw/zinc/87/84/01/570878401.db2.gz SCILVCAWLWZVAS-JOCHJYFZSA-O 2 1 399.515 2.306 50 30 GEEAMP C=C(C)C[N@H+](CC)Cc1cccc(OC[C@H](O)CN2CC[NH+](CC)CC2)c1 ZINC000020539997 570283509 /nfs/dbraw/zinc/28/35/09/570283509.db2.gz ZTPCWTKGTFUBBV-OAQYLSRUSA-N 2 1 375.557 2.462 50 30 GEEAMP C=C(C)C[N@@H+](CC)Cc1cccc(OC[C@H](O)C[NH+]2CCN(CC)CC2)c1 ZINC000020539997 570283515 /nfs/dbraw/zinc/28/35/15/570283515.db2.gz ZTPCWTKGTFUBBV-OAQYLSRUSA-N 2 1 375.557 2.462 50 30 GEEAMP C=C(C)C[N@H+](CC)Cc1cccc(OC[C@H](O)C[NH+]2CCN(CC)CC2)c1 ZINC000020539997 570283518 /nfs/dbraw/zinc/28/35/18/570283518.db2.gz ZTPCWTKGTFUBBV-OAQYLSRUSA-N 2 1 375.557 2.462 50 30 GEEAMP C[NH+](CCC[N@H+](C)CCCNC(=O)c1ccc(/C=N/O)nc1)Cc1ccccc1 ZINC000005025493 522770067 /nfs/dbraw/zinc/77/00/67/522770067.db2.gz ZGWMOSSZJKBYAW-KOEQRZSOSA-N 2 1 397.523 2.464 50 30 GEEAMP C[NH+](CCC[N@@H+](C)CCCNC(=O)c1ccc(/C=N/O)nc1)Cc1ccccc1 ZINC000005025493 522770085 /nfs/dbraw/zinc/77/00/85/522770085.db2.gz ZGWMOSSZJKBYAW-KOEQRZSOSA-N 2 1 397.523 2.464 50 30 GEEAMP C[NH+](CCCNC(=O)c1ccc(/C=N/O)nc1)CCC[N@H+](C)Cc1ccccc1 ZINC000005025493 522770090 /nfs/dbraw/zinc/77/00/90/522770090.db2.gz ZGWMOSSZJKBYAW-KOEQRZSOSA-N 2 1 397.523 2.464 50 30 GEEAMP C[NH+](CCCNC(=O)c1ccc(/C=N/O)nc1)CCC[N@@H+](C)Cc1ccccc1 ZINC000005025493 522770099 /nfs/dbraw/zinc/77/00/99/522770099.db2.gz ZGWMOSSZJKBYAW-KOEQRZSOSA-N 2 1 397.523 2.464 50 30 GEEAMP C=C(C)C[N@H+](C)Cc1ccc(OC[C@@H](O)CN2CC[NH+](CC)CC2)c(OC)c1 ZINC000020256232 518588931 /nfs/dbraw/zinc/58/89/31/518588931.db2.gz SSMWNEBWAWQRFL-FQEVSTJZSA-N 2 1 391.556 2.080 50 30 GEEAMP C=C(C)C[N@H+](CC)Cc1cccc(OC[C@@H](O)CN2CC[NH+](CC)CC2)c1 ZINC000020539999 570283658 /nfs/dbraw/zinc/28/36/58/570283658.db2.gz ZTPCWTKGTFUBBV-NRFANRHFSA-N 2 1 375.557 2.462 50 30 GEEAMP C=C(C)C[N@@H+](CC)Cc1cccc(OC[C@@H](O)C[NH+]2CCN(CC)CC2)c1 ZINC000020539999 570283667 /nfs/dbraw/zinc/28/36/67/570283667.db2.gz ZTPCWTKGTFUBBV-NRFANRHFSA-N 2 1 375.557 2.462 50 30 GEEAMP C=C(C)C[N@H+](CC)Cc1cccc(OC[C@@H](O)C[NH+]2CCN(CC)CC2)c1 ZINC000020539999 570283670 /nfs/dbraw/zinc/28/36/70/570283670.db2.gz ZTPCWTKGTFUBBV-NRFANRHFSA-N 2 1 375.557 2.462 50 30 GEEAMP Cc1c(C[NH2+]Cc2cccc(C[N@H+]3CCC[C@H](C(N)=O)C3)c2)cc(C#N)n1C ZINC000108421131 570988428 /nfs/dbraw/zinc/98/84/28/570988428.db2.gz WGYNLWHQLXCCTQ-IBGZPJMESA-N 2 1 379.508 2.192 50 30 GEEAMP CC(C)c1ccc(C[N@H+]2CCC[C@]3(CCN(C(=O)CN4CC(=O)[O+]=N4)C3)C2)cc1 ZINC000015074599 570878394 /nfs/dbraw/zinc/87/83/94/570878394.db2.gz SCILVCAWLWZVAS-QFIPXVFZSA-O 2 1 399.515 2.306 50 30 GEEAMP Cc1c(C[NH2+]Cc2cccc(C[N@H+]3CCC[C@@H](C(N)=O)C3)c2)cc(C#N)n1C ZINC000108421133 570988329 /nfs/dbraw/zinc/98/83/29/570988329.db2.gz WGYNLWHQLXCCTQ-LJQANCHMSA-N 2 1 379.508 2.192 50 30 GEEAMP C=C(C)C[N@H+](C)Cc1ccc(OC[C@H](O)CN2CC[NH+](CC)CC2)c(OC)c1 ZINC000020256229 518592557 /nfs/dbraw/zinc/59/25/57/518592557.db2.gz SSMWNEBWAWQRFL-HXUWFJFHSA-N 2 1 391.556 2.080 50 30 GEEAMP N#Cc1ccccc1C[N@H+]1CCC2(CCN(Cc3ncc[nH]3)CC2)[C@H](CO)C1 ZINC000097244013 570910800 /nfs/dbraw/zinc/91/08/00/570910800.db2.gz DMQVKHHXRYVOEN-FQEVSTJZSA-N 2 1 379.508 2.378 50 30 GEEAMP N#Cc1ccccc1C[N@H+]1CCC2(CC[NH+](Cc3ncc[nH]3)CC2)[C@H](CO)C1 ZINC000097244013 570910807 /nfs/dbraw/zinc/91/08/07/570910807.db2.gz DMQVKHHXRYVOEN-FQEVSTJZSA-N 2 1 379.508 2.378 50 30 GEEAMP N#Cc1ccccc1C[N@H+]1CCC2(CCN(Cc3ncc[nH]3)CC2)[C@@H](CO)C1 ZINC000097244014 570911046 /nfs/dbraw/zinc/91/10/46/570911046.db2.gz DMQVKHHXRYVOEN-HXUWFJFHSA-N 2 1 379.508 2.378 50 30 GEEAMP N#Cc1ccccc1C[N@H+]1CCC2(CC[NH+](Cc3ncc[nH]3)CC2)[C@@H](CO)C1 ZINC000097244014 570911055 /nfs/dbraw/zinc/91/10/55/570911055.db2.gz DMQVKHHXRYVOEN-HXUWFJFHSA-N 2 1 379.508 2.378 50 30 GEEAMP C=C(C)C[N@H+](CC)Cc1ccc(OC)c(OC[C@@H](O)CN2CC[NH+](C)CC2)c1 ZINC000019839337 518599735 /nfs/dbraw/zinc/59/97/35/518599735.db2.gz QCPHFZJUNQTENZ-FQEVSTJZSA-N 2 1 391.556 2.080 50 30 GEEAMP C=C(C)C[N@H+](C)Cc1ccc(OC)c(OC[C@@H](O)CN2CCC[NH+](C)CC2)c1 ZINC000019608473 518590016 /nfs/dbraw/zinc/59/00/16/518590016.db2.gz XPOOXOOCEADQSS-FQEVSTJZSA-N 2 1 391.556 2.080 50 30 GEEAMP C=C(C)C[NH+](C)Cc1ccc(OC)c(OC[C@@H](O)CN2CCC[N@H+](C)CC2)c1 ZINC000019608473 518590018 /nfs/dbraw/zinc/59/00/18/518590018.db2.gz XPOOXOOCEADQSS-FQEVSTJZSA-N 2 1 391.556 2.080 50 30 GEEAMP C=C(C)C[NH+](C)Cc1ccc(OC)c(OC[C@@H](O)CN2CCC[N@@H+](C)CC2)c1 ZINC000019608473 518590024 /nfs/dbraw/zinc/59/00/24/518590024.db2.gz XPOOXOOCEADQSS-FQEVSTJZSA-N 2 1 391.556 2.080 50 30 GEEAMP C=C(C)C[N@@H+](C)Cc1ccc(OC)c(OC[C@@H](O)C[NH+]2CCCN(C)CC2)c1 ZINC000019608473 518590026 /nfs/dbraw/zinc/59/00/26/518590026.db2.gz XPOOXOOCEADQSS-FQEVSTJZSA-N 2 1 391.556 2.080 50 30 GEEAMP C=C(C)C[N@H+](C)Cc1ccc(OC)c(OC[C@@H](O)C[NH+]2CCCN(C)CC2)c1 ZINC000019608473 518590032 /nfs/dbraw/zinc/59/00/32/518590032.db2.gz XPOOXOOCEADQSS-FQEVSTJZSA-N 2 1 391.556 2.080 50 30 GEEAMP C=C(C)C[NH+](C)Cc1ccc(OC)c(OC[C@@H](O)C[N@@H+]2CCCN(C)CC2)c1 ZINC000019608473 518590037 /nfs/dbraw/zinc/59/00/37/518590037.db2.gz XPOOXOOCEADQSS-FQEVSTJZSA-N 2 1 391.556 2.080 50 30 GEEAMP C=C(C)C[NH+](C)Cc1ccc(OC)c(OC[C@@H](O)C[N@H+]2CCCN(C)CC2)c1 ZINC000019608473 518590040 /nfs/dbraw/zinc/59/00/40/518590040.db2.gz XPOOXOOCEADQSS-FQEVSTJZSA-N 2 1 391.556 2.080 50 30 GEEAMP C=C(C)C[N@@H+](CC)[C@H]1CCc2c(c(C(=O)N3CCC[NH+](C)CC3)nn2CC)C1 ZINC000014743772 212100378 /nfs/dbraw/zinc/10/03/78/212100378.db2.gz RMLNBOLSMXPTHQ-SFHVURJKSA-N 2 1 387.572 2.436 50 30 GEEAMP C=C(C)C[N@H+](CC)[C@H]1CCc2c(c(C(=O)N3CCC[NH+](C)CC3)nn2CC)C1 ZINC000014743772 212100383 /nfs/dbraw/zinc/10/03/83/212100383.db2.gz RMLNBOLSMXPTHQ-SFHVURJKSA-N 2 1 387.572 2.436 50 30 GEEAMP C=C(C)C[NH+](CC)[C@H]1CCc2c(c(C(=O)N3CCC[N@@H+](C)CC3)nn2CC)C1 ZINC000014743772 212100374 /nfs/dbraw/zinc/10/03/74/212100374.db2.gz RMLNBOLSMXPTHQ-SFHVURJKSA-N 2 1 387.572 2.436 50 30 GEEAMP N#CCc1ccc(OC[C@@H](O)C[NH2+]Cc2ccc(C[NH+]3CCOCC3)cc2)cc1 ZINC000023717738 570330125 /nfs/dbraw/zinc/33/01/25/570330125.db2.gz YGZBNHMIULRDRN-QFIPXVFZSA-N 2 1 395.503 2.114 50 30 GEEAMP C=CCn1ncc(C[NH+]2CCC(c3nnc(Cn4cc[nH+]c4C)n3C)CC2)c1C ZINC000096152691 570998845 /nfs/dbraw/zinc/99/88/45/570998845.db2.gz VLXBYXIKBRZPPJ-UHFFFAOYSA-N 2 1 394.527 2.439 50 30 GEEAMP C=C(C)C[N@H+](C)Cc1ccc(OC)c(OC[C@H](O)CN2CCC[NH+](C)CC2)c1 ZINC000019608475 518588588 /nfs/dbraw/zinc/58/85/88/518588588.db2.gz XPOOXOOCEADQSS-HXUWFJFHSA-N 2 1 391.556 2.080 50 30 GEEAMP C=C(C)C[NH+](C)Cc1ccc(OC)c(OC[C@H](O)CN2CCC[N@H+](C)CC2)c1 ZINC000019608475 518588595 /nfs/dbraw/zinc/58/85/95/518588595.db2.gz XPOOXOOCEADQSS-HXUWFJFHSA-N 2 1 391.556 2.080 50 30 GEEAMP C=C(C)C[NH+](C)Cc1ccc(OC)c(OC[C@H](O)CN2CCC[N@@H+](C)CC2)c1 ZINC000019608475 518588601 /nfs/dbraw/zinc/58/86/01/518588601.db2.gz XPOOXOOCEADQSS-HXUWFJFHSA-N 2 1 391.556 2.080 50 30 GEEAMP C=C(C)C[N@@H+](C)Cc1ccc(OC)c(OC[C@H](O)C[NH+]2CCCN(C)CC2)c1 ZINC000019608475 518588605 /nfs/dbraw/zinc/58/86/05/518588605.db2.gz XPOOXOOCEADQSS-HXUWFJFHSA-N 2 1 391.556 2.080 50 30 GEEAMP C=C(C)C[N@H+](C)Cc1ccc(OC)c(OC[C@H](O)C[NH+]2CCCN(C)CC2)c1 ZINC000019608475 518588608 /nfs/dbraw/zinc/58/86/08/518588608.db2.gz XPOOXOOCEADQSS-HXUWFJFHSA-N 2 1 391.556 2.080 50 30 GEEAMP C=C(C)C[NH+](C)Cc1ccc(OC)c(OC[C@H](O)C[N@@H+]2CCCN(C)CC2)c1 ZINC000019608475 518588610 /nfs/dbraw/zinc/58/86/10/518588610.db2.gz XPOOXOOCEADQSS-HXUWFJFHSA-N 2 1 391.556 2.080 50 30 GEEAMP C=C(C)C[NH+](C)Cc1ccc(OC)c(OC[C@H](O)C[N@H+]2CCCN(C)CC2)c1 ZINC000019608475 518588613 /nfs/dbraw/zinc/58/86/13/518588613.db2.gz XPOOXOOCEADQSS-HXUWFJFHSA-N 2 1 391.556 2.080 50 30 GEEAMP