smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(NCCNC(=O)c1ccc(C[N@H+]2CCc3ccccc3C2)cc1)c1ccc(CN2CCc3ccccc3C2)cc1 ZINC000002190369 551789485 /nfs/dbraw/zinc/78/94/85/551789485.db2.gz RVNQGBQBTQGUTJ-UHFFFAOYSA-N 1 3 558.726 4.963 50 0 biogenic,in-vitro KJAAHO O=C(NCCNC(=O)c1ccc(C[N@@H+]2CCc3ccccc3C2)cc1)c1ccc(CN2CCc3ccccc3C2)cc1 ZINC000002190369 551789484 /nfs/dbraw/zinc/78/94/84/551789484.db2.gz RVNQGBQBTQGUTJ-UHFFFAOYSA-N 1 3 558.726 4.963 50 0 biogenic,in-vitro KJAAHO COc1ccc(CN(CCNC(=O)CCCCC(=O)NCC[N@@H+](Cc2ccc(OC)cc2)C(C)C)C(C)C)cc1 ZINC000008398475 552999132 /nfs/dbraw/zinc/99/91/32/552999132.db2.gz VQOAJKHJPMTFSW-UHFFFAOYSA-N 1 3 554.776 4.618 50 0 KJAAHO COc1ccc(CN(CCNC(=O)CCCCC(=O)NCC[N@H+](Cc2ccc(OC)cc2)C(C)C)C(C)C)cc1 ZINC000008398475 552999129 /nfs/dbraw/zinc/99/91/29/552999129.db2.gz VQOAJKHJPMTFSW-UHFFFAOYSA-N 1 3 554.776 4.618 50 0 KJAAHO C[NH+](C)CCNc1nc2c(cnn2-c2ccccc2)c(N2CCN(C(c3ccccc3)c3ccccc3)CC2)n1 ZINC000012436684 553366209 /nfs/dbraw/zinc/36/62/09/553366209.db2.gz QGXYHWHPZHFGIE-UHFFFAOYSA-N 1 3 532.696 4.701 50 0 KJAAHO CCN1CCN(c2cc(C)c3cc(NC(=S)NC4CC[NH+](Cc5ccccc5)CC4)ccc3n2)CC1 ZINC000020153643 553598310 /nfs/dbraw/zinc/59/83/10/553598310.db2.gz JZHMUHBUQKMNRF-UHFFFAOYSA-N 1 3 502.732 4.636 50 0 KJAAHO CCCC[N@@H+](CCCNC(=O)C1=C(C)C(=O)OC12CCN(Cc1ccccc1)CC2)Cc1ccccc1 ZINC000020531719 553670046 /nfs/dbraw/zinc/67/00/46/553670046.db2.gz FJOOIHQBKHGSEA-UHFFFAOYSA-N 1 3 503.687 4.703 50 0 biogenic KJAAHO CCCC[N@H+](CCCNC(=O)C1=C(C)C(=O)OC12CCN(Cc1ccccc1)CC2)Cc1ccccc1 ZINC000020531719 553670044 /nfs/dbraw/zinc/67/00/44/553670044.db2.gz FJOOIHQBKHGSEA-UHFFFAOYSA-N 1 3 503.687 4.703 50 0 biogenic KJAAHO COc1cc(CN2CCC(c3nc(C)ccc3C(=O)N(CC[NH+](C)C)Cc3ccccc3)CC2)cc(OC)c1 ZINC000034725586 553996772 /nfs/dbraw/zinc/99/67/72/553996772.db2.gz UVMWEYSJJAHZLS-UHFFFAOYSA-N 1 3 530.713 4.991 50 0 KJAAHO COc1ccccc1CN1CCC(c2nc(C)ccc2C(=O)N(CC[NH+](C)C)Cc2ccccc2)CC1 ZINC000034725589 553996681 /nfs/dbraw/zinc/99/66/81/553996681.db2.gz JKDPARIUVYPPIA-UHFFFAOYSA-N 1 3 500.687 4.982 50 0 KJAAHO O=C(c1cncc(C(=O)N2CC[NH+](C34CC5CC(CC(C5)C3)C4)CC2)c1)N1CCN(C23CC4CC(CC(C4)C2)C3)CC1 ZINC000098045957 554134679 /nfs/dbraw/zinc/13/46/79/554134679.db2.gz NZNFPTNRAKAXFH-UHFFFAOYSA-N 1 3 571.810 4.535 50 0 KJAAHO COc1ccccc1N1CCN([C@@H]2CCN(Cc3cccc(Cl)c3)C[C@@H]2CCC(=O)NCC(C)(C)C[NH+](C)C)CC1 ZINC000101626191 554811265 /nfs/dbraw/zinc/81/12/65/554811265.db2.gz YBKJZLHIGJFIII-LMSSTIIKSA-N 1 3 584.249 4.846 50 0 KJAAHO COc1ccc(CN2C[C@H](C(=O)NCC[C@H]3CCC[N@H+]3C)C[C@H](COc3cccc(C(F)(F)F)c3)C2)cc1OC ZINC000102133280 554887508 /nfs/dbraw/zinc/88/75/08/554887508.db2.gz QGAHIFNIGRPQCC-JBRSBNLGSA-N 1 3 563.661 4.840 50 0 KJAAHO COc1ccc(CN2C[C@H](C(=O)NCC[C@H]3CCC[N@@H+]3C)C[C@H](COc3cccc(C(F)(F)F)c3)C2)cc1OC ZINC000102133280 554887506 /nfs/dbraw/zinc/88/75/06/554887506.db2.gz QGAHIFNIGRPQCC-JBRSBNLGSA-N 1 3 563.661 4.840 50 0 KJAAHO COc1ccc(CN2C[C@H](C(=O)NCC[C@@H]3CCC[N@H+]3C)C[C@H](COc3cccc(C(F)(F)F)c3)C2)cc1OC ZINC000102133284 554887597 /nfs/dbraw/zinc/88/75/97/554887597.db2.gz QGAHIFNIGRPQCC-ARNLJNQMSA-N 1 3 563.661 4.840 50 0 KJAAHO COc1ccc(CN2C[C@H](C(=O)NCC[C@@H]3CCC[N@@H+]3C)C[C@H](COc3cccc(C(F)(F)F)c3)C2)cc1OC ZINC000102133284 554887594 /nfs/dbraw/zinc/88/75/94/554887594.db2.gz QGAHIFNIGRPQCC-ARNLJNQMSA-N 1 3 563.661 4.840 50 0 KJAAHO CCN1CCN(C2CC[NH+](Cc3cc4cc5c(cc4n(Cc4cc6c(cc4Cl)OCO6)c3=O)CCC5)CC2)CC1 ZINC000102434495 554927533 /nfs/dbraw/zinc/92/75/33/554927533.db2.gz LQJYJHZVRPOWLC-UHFFFAOYSA-N 1 3 563.142 4.523 50 0 KJAAHO CCN1CC[NH+](C2CCN(C(=O)[C@@H]3C[C@H](Sc4ccccn4)CN3Cc3ccc4ccccc4c3)CC2)CC1 ZINC000102695641 555011118 /nfs/dbraw/zinc/01/11/18/555011118.db2.gz YLCXWNFILJLTMJ-KYJUHHDHSA-N 1 3 543.781 4.599 50 0 KJAAHO CN1CCC(OC(=O)c2cc(-c3cc(C(=O)OC4CC[NH+](C)CC4)c4ccccc4n3)nc3ccccc32)CC1 ZINC000102829231 555078541 /nfs/dbraw/zinc/07/85/41/555078541.db2.gz ZHYYNZLAOOTRCR-UHFFFAOYSA-N 1 3 538.648 4.952 50 0 KJAAHO O=C(CCC[C@@H]1[C@H]2CCC[N@H+]3CCC[C@@H](CN1C(=O)c1ccccc1)[C@@H]23)NCCCN1CCc2ccccc2C1 ZINC000257185556 1066374754 /nfs/dbraw/zinc/37/47/54/1066374754.db2.gz JPTBLGFPVIDPFR-HYVPQZRVSA-N 1 3 542.768 4.737 50 0 KJAAHO O=C(CCC[C@@H]1[C@H]2CCC[N@@H+]3CCC[C@@H](CN1C(=O)c1ccccc1)[C@@H]23)NCCCN1CCc2ccccc2C1 ZINC000257185556 1066374738 /nfs/dbraw/zinc/37/47/38/1066374738.db2.gz JPTBLGFPVIDPFR-HYVPQZRVSA-N 1 3 542.768 4.737 50 0 KJAAHO O=C(CCC[C@@H]1[C@H]2CCC[N@H+]3CCC[C@@H](CN1C(=O)c1ccccc1)[C@@H]23)N1CCN(C2CCCCC2)CC1 ZINC000257197216 1066375116 /nfs/dbraw/zinc/37/51/16/1066375116.db2.gz ZRBHCMMCLJHMDX-RJPUKIMISA-N 1 3 520.762 4.649 50 0 KJAAHO O=C(CCC[C@@H]1[C@H]2CCC[N@@H+]3CCC[C@@H](CN1C(=O)c1ccccc1)[C@@H]23)N1CCN(C2CCCCC2)CC1 ZINC000257197216 1066375102 /nfs/dbraw/zinc/37/51/02/1066375102.db2.gz ZRBHCMMCLJHMDX-RJPUKIMISA-N 1 3 520.762 4.649 50 0 KJAAHO CC[NH+]1CCC(N[C@H]2C[C@@H](C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)N(C/C=C/c3ccccc3)C2)CC1 ZINC000299770627 1066392596 /nfs/dbraw/zinc/39/25/96/1066392596.db2.gz XDTFEVNYUAFZLA-KPDMQJOWSA-N 1 3 569.716 4.584 50 0 KJAAHO