smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN(C(=O)[C@@H](N)CCc1ccccc1)[C@@H](CCC[NH3+])CSc1nc2ccccc2s1 ZINC000026665157 563035187 /nfs/dbraw/zinc/03/51/87/563035187.db2.gz RRYBSPLWNMYZKQ-OALUTQOASA-N 1 3 442.654 3.914 1 0 IHAFHO CN(C)CCSc1nccc(-c2ccc(-c3ccnc(SCC[NH+](C)C)n3)s2)n1 ZINC000001616771 562923173 /nfs/dbraw/zinc/92/31/73/562923173.db2.gz SGZRZEWIBATVCM-UHFFFAOYSA-N 1 3 446.671 3.970 1 0 IHAFHO N[C@@H](CCCC[NH3+])C(=O)N1CCC[C@H]1P(=O)(Oc1ccccc1)Oc1ccccc1 ZINC000003823293 562938875 /nfs/dbraw/zinc/93/88/75/562938875.db2.gz YFQBFBATCINSHI-LEWJYISDSA-N 1 3 431.473 3.742 1 0 IHAFHO O=C(N[C@H]1CCN(CCc2ccc(O[C@H]3CC[NH2+]C3)cc2)C1)c1ccc(Cl)c(Cl)c1 ZINC000045195412 563124419 /nfs/dbraw/zinc/12/44/19/563124419.db2.gz XRAQQNYURCYEBT-ICSRJNTNSA-N 1 3 448.394 3.781 1 0 IHAFHO O=C(Nc1ccc2cnn(CC[NH+]3CCCC3)c2c1)NC1CCN(Cc2ccccc2)CC1 ZINC000028524190 563056438 /nfs/dbraw/zinc/05/64/38/563056438.db2.gz RJVGRCGIEZTCEH-UHFFFAOYSA-N 1 3 446.599 3.918 1 0 IHAFHO O=C1OC2(CN1CC[NH2+]Cc1ccccc1)CCN(Cc1cccc(-c3ncc[nH]3)c1)CC2 ZINC000045302022 563129376 /nfs/dbraw/zinc/12/93/76/563129376.db2.gz FMEKXBMQNNYAMQ-UHFFFAOYSA-N 1 3 445.567 3.653 1 0 IHAFHO CCOc1ccc2cc(-c3nn(C4CCN(CCC[NH3+])CC4)c4ncnc(N)c34)ccc2c1 ZINC000084687738 563175884 /nfs/dbraw/zinc/17/58/84/563175884.db2.gz UAAQWLWCHSPTEB-UHFFFAOYSA-N 1 3 445.571 3.613 1 0 IHAFHO CCC[N@H+](CCCCN1CCN(c2ccccc2)CC1)[C@@H]1CCc2nc(N)sc2C1 ZINC000040880528 563109758 /nfs/dbraw/zinc/10/97/58/563109758.db2.gz AHNMVVBJGPOWFW-OAQYLSRUSA-N 1 3 427.662 3.897 1 0 in-vivo IHAFHO CCC[N@@H+](CCCCN1CCN(c2ccccc2)CC1)[C@@H]1CCc2nc(N)sc2C1 ZINC000040880528 563109759 /nfs/dbraw/zinc/10/97/59/563109759.db2.gz AHNMVVBJGPOWFW-OAQYLSRUSA-N 1 3 427.662 3.897 1 0 in-vivo IHAFHO COc1ccc2nccc(N3CCC(CC[NH2+]Cc4cc5c(cn4)OCCO5)CC3)c2c1 ZINC000045189801 563123375 /nfs/dbraw/zinc/12/33/75/563123375.db2.gz DQXFEOPHSXMBCV-UHFFFAOYSA-N 1 3 434.540 3.806 1 0 IHAFHO CN(C)[C@@H](Cc1ccc(O)cc1)CN(C)[C@H](C[NH2+]Cc1ccccc1)Cc1ccc(O)cc1 ZINC000036216274 563092030 /nfs/dbraw/zinc/09/20/30/563092030.db2.gz MJDQOGYOQPSRQW-UIOOFZCWSA-N 1 3 447.623 3.903 1 0 IHAFHO COc1cc(N)c(Cl)cc1C(=O)NC1CCN(CCCCC[NH+]2CCCCC2)CC1 ZINC000043060621 563117650 /nfs/dbraw/zinc/11/76/50/563117650.db2.gz ZHRNMDMNBHTWSQ-UHFFFAOYSA-N 1 3 437.028 3.781 1 0 IHAFHO CN(C)C12C[C@@H](c3ccccc3)C([C@H](c3ccccc3)C1)[N@H+](CCN1CCN(C)CC1)CC2 ZINC000073198842 563170104 /nfs/dbraw/zinc/17/01/04/563170104.db2.gz BUVBJYNPGBWJPU-QEYWNGHMSA-N 1 3 446.683 3.970 1 0 IHAFHO CN(C)C12C[C@@H](c3ccccc3)C([C@H](c3ccccc3)C1)[N@@H+](CCN1CCN(C)CC1)CC2 ZINC000073198842 563170105 /nfs/dbraw/zinc/17/01/05/563170105.db2.gz BUVBJYNPGBWJPU-QEYWNGHMSA-N 1 3 446.683 3.970 1 0 IHAFHO CCC[N@H+](CCCCN1CCN(c2ccccc2)CC1)[C@H]1CCc2nc(N)sc2C1 ZINC000040880532 563109785 /nfs/dbraw/zinc/10/97/85/563109785.db2.gz AHNMVVBJGPOWFW-NRFANRHFSA-N 1 3 427.662 3.897 1 0 in-vivo IHAFHO CCC[N@@H+](CCCCN1CCN(c2ccccc2)CC1)[C@H]1CCc2nc(N)sc2C1 ZINC000040880532 563109786 /nfs/dbraw/zinc/10/97/86/563109786.db2.gz AHNMVVBJGPOWFW-NRFANRHFSA-N 1 3 427.662 3.897 1 0 in-vivo IHAFHO CCC(=O)N(CCCCCCCCNC(N)=[NH2+])C1CCN(CCc2ccccc2)CC1 ZINC000013588988 562996056 /nfs/dbraw/zinc/99/60/56/562996056.db2.gz ZZQJYQGXZYPGPW-UHFFFAOYSA-N 1 3 429.653 3.756 1 0 IHAFHO COc1ccc([C@H]2C[N@H+](C)Cc3cc(OCCCN4CCN(C5CC5)CC4)ccc32)cc1 ZINC000028818120 563064786 /nfs/dbraw/zinc/06/47/86/563064786.db2.gz UESRDXOTUAFPQL-HHHXNRCGSA-N 1 3 435.612 3.821 1 0 IHAFHO COc1ccc([C@H]2C[N@@H+](C)Cc3cc(OCCCN4CCN(C5CC5)CC4)ccc32)cc1 ZINC000028818120 563064787 /nfs/dbraw/zinc/06/47/87/563064787.db2.gz UESRDXOTUAFPQL-HHHXNRCGSA-N 1 3 435.612 3.821 1 0 IHAFHO N[C@@H](CCCC[NH3+])C(=O)N1CCC[C@@H]1P(=O)(Oc1ccccc1)Oc1ccccc1 ZINC000013907518 563013936 /nfs/dbraw/zinc/01/39/36/563013936.db2.gz YFQBFBATCINSHI-SFTDATJTSA-N 1 3 431.473 3.742 1 0 IHAFHO COc1ccc2cc3[n+](cc2c1OCCN1CCCCC1)CCc1cc2c(cc1-3)OCO2 ZINC000064528339 563154783 /nfs/dbraw/zinc/15/47/83/563154783.db2.gz QIQHCIMAWQVIAP-UHFFFAOYSA-N 1 3 433.528 3.952 1 0 IHAFHO C[NH2+]C[C@H](Cc1ccc(O)cc1)N(Cc1ccccc1)C[C@H](Cc1ccc(O)cc1)N(C)C ZINC000036216336 563092108 /nfs/dbraw/zinc/09/21/08/563092108.db2.gz FYEYAZGONQVOOC-UIOOFZCWSA-N 1 3 447.623 3.903 1 0 IHAFHO CN(C)CCNc1nc([C@@H]2C[NH2+]C[C@H]2c2ccc(F)cc2)nc2ccc(-c3cn[nH]c3)cc21 ZINC000095591866 563190465 /nfs/dbraw/zinc/19/04/65/563190465.db2.gz VZPVFOKTKMRVPA-FCHUYYIVSA-N 1 3 445.546 3.603 1 0 IHAFHO Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C[NH2+]Cc1ccccc1 ZINC000013863367 563013256 /nfs/dbraw/zinc/01/32/56/563013256.db2.gz ZXCCLWMAQYTFDD-IGKIAQTJSA-N 1 3 443.591 3.622 1 0 IHAFHO Cc1cc(N)c2cc(NC(=O)CCC(=O)Nc3ccc4[nH+]c(C)cc(N)c4c3)ccc2n1 ZINC000045193321 563124054 /nfs/dbraw/zinc/12/40/54/563124054.db2.gz RMBQEANXKMPNGQ-UHFFFAOYSA-N 1 3 428.496 3.922 1 0 IHAFHO C[N@@H+](Cc1ccccc1)C[C@@H]1CCN(CCc2c[nH]c3ccc(Cn4cncn4)cc23)C1 ZINC000013794112 563007059 /nfs/dbraw/zinc/00/70/59/563007059.db2.gz DWFQDOFCYOGPNR-QHCPKHFHSA-N 1 3 428.584 3.804 1 0 IHAFHO C[N@H+](Cc1ccccc1)C[C@@H]1CCN(CCc2c[nH]c3ccc(Cn4cncn4)cc23)C1 ZINC000013794112 563007060 /nfs/dbraw/zinc/00/70/60/563007060.db2.gz DWFQDOFCYOGPNR-QHCPKHFHSA-N 1 3 428.584 3.804 1 0 IHAFHO C[C@@H]1CN(c2nc3ccccc3n2C2CC[NH+](C3(CO)CCCCCCC3)CC2)CCN1 ZINC000066101140 563158276 /nfs/dbraw/zinc/15/82/76/563158276.db2.gz ZFBVHBCZNNALTI-OAQYLSRUSA-N 1 3 439.648 3.947 1 0 IHAFHO [NH3+]CCCNCCOc1ccc(Br)cc1NC(=O)Cc1ccccc1Cl ZINC000058548086 563144357 /nfs/dbraw/zinc/14/43/57/563144357.db2.gz ASYAYEKJHOIEME-UHFFFAOYSA-N 1 3 440.769 3.601 1 0 IHAFHO COCCN1CCc2ccc(Nc3ncc(Cl)c(N[C@@H]4CCCC[C@H]4[NH3+])n3)cc2CC1 ZINC000072174846 563165276 /nfs/dbraw/zinc/16/52/76/563165276.db2.gz BRCAAXPOGGBGLV-NHCUHLMSSA-N 1 3 445.011 3.602 1 0 IHAFHO C[NH+](C)CCCNCc1cccc(-c2cc(NCCN3CCOCC3)c3ccccc3n2)c1 ZINC000028642658 563060518 /nfs/dbraw/zinc/06/05/18/563060518.db2.gz AWLFUVKSBDUGKX-UHFFFAOYSA-N 1 3 447.627 3.687 1 0 IHAFHO CN(C)CCC[NH2+]Cc1cccc(-c2cc(NCCN3CCOCC3)c3ccccc3n2)c1 ZINC000028642658 563060519 /nfs/dbraw/zinc/06/05/19/563060519.db2.gz AWLFUVKSBDUGKX-UHFFFAOYSA-N 1 3 447.627 3.687 1 0 IHAFHO CC[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](O)c1cc(OCCC[NH+](C)C)nc2ccc(OC)cc21 ZINC000045334536 563131078 /nfs/dbraw/zinc/13/10/78/563131078.db2.gz COJCEYDQKYMDMY-DWYHVSQESA-N 1 3 427.589 3.728 1 0 IHAFHO COc1ccc([C@@H]2C[N@H+](C)Cc3cc(OCCCN4CCN(C5CC5)CC4)ccc32)cc1 ZINC000028818118 563064812 /nfs/dbraw/zinc/06/48/12/563064812.db2.gz UESRDXOTUAFPQL-MHZLTWQESA-N 1 3 435.612 3.821 1 0 IHAFHO COc1ccc([C@@H]2C[N@@H+](C)Cc3cc(OCCCN4CCN(C5CC5)CC4)ccc32)cc1 ZINC000028818118 563064813 /nfs/dbraw/zinc/06/48/13/563064813.db2.gz UESRDXOTUAFPQL-MHZLTWQESA-N 1 3 435.612 3.821 1 0 IHAFHO Cc1cc(-c2cccc(CNC3CC[NH+](C)CC3)c2)ccc1S(=O)(=O)NC1CCC1 ZINC000045168328 563122574 /nfs/dbraw/zinc/12/25/74/563122574.db2.gz FKBIKBZOQUYSLN-UHFFFAOYSA-N 1 3 427.614 3.677 1 0 IHAFHO NC(=O)c1ccc2c(c1)CCCN2c1ccc(C[NH2+]C2CCN(C3CCOCC3)CC2)cc1 ZINC000066263317 563160914 /nfs/dbraw/zinc/16/09/14/563160914.db2.gz KNCBWLPRVGFIGB-UHFFFAOYSA-N 1 3 448.611 3.603 1 0 IHAFHO O=C(Nc1ccc2c(cnn2CC[NH+]2CCCC2)c1)NC1CCN(Cc2ccccc2)CC1 ZINC000028525171 563056646 /nfs/dbraw/zinc/05/66/46/563056646.db2.gz OGOPSZFRZRFQJT-UHFFFAOYSA-N 1 3 446.599 3.918 1 0 IHAFHO CCCCNCC(=O)Nc1ccc2c(c1)C(=O)c1cc(NC(=O)C[NH2+]CCCC)ccc1-2 ZINC000096938161 563199727 /nfs/dbraw/zinc/19/97/27/563199727.db2.gz XJTYXGIWQMQYRT-UHFFFAOYSA-N 1 3 436.556 3.554 1 0 IHAFHO CC(C)[N@H+]1C[C@@H](c2ccc(Cl)cc2)[C@H](C(=O)N2CCN(c3ccccc3CN)CC2)C1 ZINC000028959630 563070717 /nfs/dbraw/zinc/07/07/17/563070717.db2.gz ZAMJOUGYZXXDBD-XZOQPEGZSA-N 1 3 441.019 3.571 1 0 IHAFHO CC(C)[N@@H+]1C[C@@H](c2ccc(Cl)cc2)[C@H](C(=O)N2CCN(c3ccccc3CN)CC2)C1 ZINC000028959630 563070719 /nfs/dbraw/zinc/07/07/19/563070719.db2.gz ZAMJOUGYZXXDBD-XZOQPEGZSA-N 1 3 441.019 3.571 1 0 IHAFHO C[C@H]1CN(c2nc3ccccc3n2C2CC[NH+](C3(CO)CCCCCCC3)CC2)CCN1 ZINC000066101142 563158279 /nfs/dbraw/zinc/15/82/79/563158279.db2.gz ZFBVHBCZNNALTI-NRFANRHFSA-N 1 3 439.648 3.947 1 0 IHAFHO