smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)C[C@H](N)C(=O)N1CCC([C@@H]2C[C@H](C(=O)Nc3ccc(F)cc3)C[N@@H+]2C)CC1 ZINC000036734312 557851511 /nfs/dbraw/zinc/85/15/11/557851511.db2.gz WEDOJNGMJSLZJW-YYWHXJBOSA-N 1 3 418.557 2.697 40 0 HFABHO CC(C)C[C@H](N)C(=O)N1CCC([C@@H]2C[C@H](C(=O)Nc3ccc(F)cc3)C[N@H+]2C)CC1 ZINC000036734312 557851514 /nfs/dbraw/zinc/85/15/14/557851514.db2.gz WEDOJNGMJSLZJW-YYWHXJBOSA-N 1 3 418.557 2.697 40 0 HFABHO COc1cccc(OC[C@H](O)CN(C)Cc2ccc(OCC[NH+](C)C)c(OC)c2)c1 ZINC000585274655 559118613 /nfs/dbraw/zinc/11/86/13/559118613.db2.gz ZGVBSAPYIBDNKS-LJQANCHMSA-N 1 3 418.534 2.516 40 0 HFABHO COc1cc(CN(C)C[C@H](O)COc2ccccc2)ccc1OCCC[NH+](C)C ZINC000585272451 559117987 /nfs/dbraw/zinc/11/79/87/559117987.db2.gz LJHGDAXNXRMRBB-FQEVSTJZSA-N 1 3 402.535 2.897 40 0 HFABHO Cc1cc(C)cc(C[N@H+]2CC[C@@H](c3ccnc4c(C(=O)NCCN(C)C)ncn43)C2)c1 ZINC000306130319 568892713 /nfs/dbraw/zinc/89/27/13/568892713.db2.gz JCGASMPLPUKMGG-HXUWFJFHSA-N 1 3 420.561 2.627 40 0 HFABHO Cc1cc(C)cc(C[N@@H+]2CC[C@@H](c3ccnc4c(C(=O)NCCN(C)C)ncn43)C2)c1 ZINC000306130319 568892714 /nfs/dbraw/zinc/89/27/14/568892714.db2.gz JCGASMPLPUKMGG-HXUWFJFHSA-N 1 3 420.561 2.627 40 0 HFABHO CC(C)C[C@H](N)C(=O)N1CCC([C@H]2C[C@@H](C(=O)Nc3ccc(F)cc3)C[N@@H+]2C)CC1 ZINC000019446760 569345499 /nfs/dbraw/zinc/34/54/99/569345499.db2.gz WEDOJNGMJSLZJW-JRGCBEDISA-N 1 3 418.557 2.697 40 0 HFABHO CC(C)C[C@H](N)C(=O)N1CCC([C@H]2C[C@@H](C(=O)Nc3ccc(F)cc3)C[N@H+]2C)CC1 ZINC000019446760 569345500 /nfs/dbraw/zinc/34/55/00/569345500.db2.gz WEDOJNGMJSLZJW-JRGCBEDISA-N 1 3 418.557 2.697 40 0 HFABHO CC(C)C[NH+]1CCC2(CCCN(Cc3ccccc3)[C@@H]2CNS(C)(=O)=O)CC1 ZINC000306140684 568902633 /nfs/dbraw/zinc/90/26/33/568902633.db2.gz VAVRLUDYPVNKRL-OAQYLSRUSA-N 1 3 407.624 2.938 40 0 HFABHO CC(C)C[C@H](N)C(=O)N1CCC([C@H]2C[C@H](C(=O)Nc3ccc(F)cc3)C[N@@H+]2C)CC1 ZINC000036734316 557851481 /nfs/dbraw/zinc/85/14/81/557851481.db2.gz WEDOJNGMJSLZJW-DZFGPLHGSA-N 1 3 418.557 2.697 40 0 HFABHO CC(C)C[C@H](N)C(=O)N1CCC([C@H]2C[C@H](C(=O)Nc3ccc(F)cc3)C[N@H+]2C)CC1 ZINC000036734316 557851484 /nfs/dbraw/zinc/85/14/84/557851484.db2.gz WEDOJNGMJSLZJW-DZFGPLHGSA-N 1 3 418.557 2.697 40 0 HFABHO CN(Cc1ccccc1)C(=O)[C@H]1C[N@H+](C)C[C@@]12CCCN(Cc1cnn(C)c1)CC2 ZINC000306127338 568890271 /nfs/dbraw/zinc/89/02/71/568890271.db2.gz FWBFXQDPVNBFIE-VWNXMTODSA-N 1 3 409.578 2.613 40 0 HFABHO CN(Cc1ccccc1)C(=O)[C@H]1C[N@@H+](C)C[C@@]12CCCN(Cc1cnn(C)c1)CC2 ZINC000306127338 568890273 /nfs/dbraw/zinc/89/02/73/568890273.db2.gz FWBFXQDPVNBFIE-VWNXMTODSA-N 1 3 409.578 2.613 40 0 HFABHO O=C1N(CCN2CCCC2)CCC[C@]12C[N@H+](Cc1ccncc1)C[C@@H]2c1cccnc1 ZINC000306135880 568897757 /nfs/dbraw/zinc/89/77/57/568897757.db2.gz PDTBQYAQPCHYTA-ILBGXUMGSA-N 1 3 419.573 2.781 40 0 HFABHO O=C1N(CCN2CCCC2)CCC[C@]12C[N@@H+](Cc1ccncc1)C[C@@H]2c1cccnc1 ZINC000306135880 568897759 /nfs/dbraw/zinc/89/77/59/568897759.db2.gz PDTBQYAQPCHYTA-ILBGXUMGSA-N 1 3 419.573 2.781 40 0 HFABHO CN1CCC(C(=O)NC[C@@]2(c3ccccc3)CC[C@H](O)[C@@H]([NH+]3CCCC3)CC2)CC1 ZINC000257314746 568808781 /nfs/dbraw/zinc/80/87/81/568808781.db2.gz UYGZFKPCLOGAJR-LSQMVHIFSA-N 1 3 413.606 2.782 40 0 HFABHO O=C1N(CCN2CCCC2)CCC[C@]12C[N@H+](Cc1ccncc1)C[C@H]2c1cccnc1 ZINC000306135882 568897615 /nfs/dbraw/zinc/89/76/15/568897615.db2.gz PDTBQYAQPCHYTA-UKILVPOCSA-N 1 3 419.573 2.781 40 0 HFABHO O=C1N(CCN2CCCC2)CCC[C@]12C[N@@H+](Cc1ccncc1)C[C@H]2c1cccnc1 ZINC000306135882 568897616 /nfs/dbraw/zinc/89/76/16/568897616.db2.gz PDTBQYAQPCHYTA-UKILVPOCSA-N 1 3 419.573 2.781 40 0 HFABHO CCN1CC[C@@]2(C[N@H+](CCOC)CC23CCN(Cc2ccc(C)s2)CC3)C1=O ZINC000096036427 559090154 /nfs/dbraw/zinc/09/01/54/559090154.db2.gz NBCHJXNIXORZJC-JOCHJYFZSA-N 1 3 405.608 2.839 40 0 HFABHO CCN1CC[C@@]2(C[N@@H+](CCOC)CC23CCN(Cc2ccc(C)s2)CC3)C1=O ZINC000096036427 559090155 /nfs/dbraw/zinc/09/01/55/559090155.db2.gz NBCHJXNIXORZJC-JOCHJYFZSA-N 1 3 405.608 2.839 40 0 HFABHO O=C1N(CCN2CCCC2)CCC[C@@]12C[N@H+](Cc1ccncc1)C[C@H]2c1cccnc1 ZINC000306135883 568897640 /nfs/dbraw/zinc/89/76/40/568897640.db2.gz PDTBQYAQPCHYTA-ZCYQVOJMSA-N 1 3 419.573 2.781 40 0 HFABHO O=C1N(CCN2CCCC2)CCC[C@@]12C[N@@H+](Cc1ccncc1)C[C@H]2c1cccnc1 ZINC000306135883 568897642 /nfs/dbraw/zinc/89/76/42/568897642.db2.gz PDTBQYAQPCHYTA-ZCYQVOJMSA-N 1 3 419.573 2.781 40 0 HFABHO COc1cc(CN(C)C[C@@H](O)COc2ccccc2)ccc1OCCC[NH+](C)C ZINC000585272454 559118070 /nfs/dbraw/zinc/11/80/70/559118070.db2.gz LJHGDAXNXRMRBB-HXUWFJFHSA-N 1 3 402.535 2.897 40 0 HFABHO CCN1CC[C@]2(C[N@H+](CCOC)CC23CCN(Cc2ccc(C)s2)CC3)C1=O ZINC000096036426 559090166 /nfs/dbraw/zinc/09/01/66/559090166.db2.gz NBCHJXNIXORZJC-QFIPXVFZSA-N 1 3 405.608 2.839 40 0 HFABHO CCN1CC[C@]2(C[N@@H+](CCOC)CC23CCN(Cc2ccc(C)s2)CC3)C1=O ZINC000096036426 559090167 /nfs/dbraw/zinc/09/01/67/559090167.db2.gz NBCHJXNIXORZJC-QFIPXVFZSA-N 1 3 405.608 2.839 40 0 HFABHO C[NH+](C)C1CCN(C(=O)c2ccc3ccc(N4CCN(CC5CC5)CC4)n3c2)CC1 ZINC000096155924 559100074 /nfs/dbraw/zinc/10/00/74/559100074.db2.gz LKGYVHOPXYLTEW-UHFFFAOYSA-N 1 3 409.578 2.638 40 0 HFABHO O=C1N(CCN2CCCC2)CCC[C@@]12C[N@H+](Cc1ccncc1)C[C@@H]2c1cccnc1 ZINC000306135881 568897800 /nfs/dbraw/zinc/89/78/00/568897800.db2.gz PDTBQYAQPCHYTA-NOZRDPDXSA-N 1 3 419.573 2.781 40 0 HFABHO O=C1N(CCN2CCCC2)CCC[C@@]12C[N@@H+](Cc1ccncc1)C[C@@H]2c1cccnc1 ZINC000306135881 568897801 /nfs/dbraw/zinc/89/78/01/568897801.db2.gz PDTBQYAQPCHYTA-NOZRDPDXSA-N 1 3 419.573 2.781 40 0 HFABHO O[C@]1(CNCc2cccc(OCC[NH+]3CCCCC3)c2)CCN(c2ccccn2)C1 ZINC000585270699 559116433 /nfs/dbraw/zinc/11/64/33/559116433.db2.gz AORZNUFHMDSLFB-DEOSSOPVSA-N 1 3 410.562 2.677 40 0 HFABHO OC[C@@H]1[C@H](O)[C@@H](c2ccc(F)cc2)CN1Cc1cccc(OCC[NH+]2CCCC2)c1 ZINC000585292275 559124689 /nfs/dbraw/zinc/12/46/89/559124689.db2.gz GMMRNOJRLZOEPQ-WXFUMESZSA-N 1 3 414.521 2.622 40 0 HFABHO C[NH+]1CCC(NC[C@H]2O[C@H](Cc3cc(-c4ccc(F)cc4)on3)CC[C@@H]2O)CC1 ZINC000077262593 291220693 /nfs/dbraw/zinc/22/06/93/291220693.db2.gz CYXPDXQFBYVEES-JAXLGGSGSA-N 1 3 403.498 2.616 40 0 biogenic,in-vitro HFABHO NC(=O)[C@]1(c2ccccn2)CCCN(Cc2ccccc2OCC[NH+]2CCCC2)C1 ZINC000257332915 568814023 /nfs/dbraw/zinc/81/40/23/568814023.db2.gz XZIFRPGFYUOJQE-XMMPIXPASA-N 1 3 408.546 2.575 40 0 HFABHO CCN1CC2(CC[NH+](CC3CCN(C)CC3)CC2)COc2ccccc2S1(=O)=O ZINC000096263493 559107139 /nfs/dbraw/zinc/10/71/39/559107139.db2.gz PJKMDPNAMQMCOI-UHFFFAOYSA-N 1 3 421.607 2.514 40 0 HFABHO CC(C)C[NH+]1CCC2(CCCN(Cc3ccccc3)[C@H]2CNS(C)(=O)=O)CC1 ZINC000306140683 568902500 /nfs/dbraw/zinc/90/25/00/568902500.db2.gz VAVRLUDYPVNKRL-NRFANRHFSA-N 1 3 407.624 2.938 40 0 HFABHO CN(Cc1ccccc1)C(=O)[C@@H]1C[N@H+](C)C[C@]12CCCN(Cc1cnn(C)c1)CC2 ZINC000306127336 568890329 /nfs/dbraw/zinc/89/03/29/568890329.db2.gz FWBFXQDPVNBFIE-LADGPHEKSA-N 1 3 409.578 2.613 40 0 HFABHO CN(Cc1ccccc1)C(=O)[C@@H]1C[N@@H+](C)C[C@]12CCCN(Cc1cnn(C)c1)CC2 ZINC000306127336 568890330 /nfs/dbraw/zinc/89/03/30/568890330.db2.gz FWBFXQDPVNBFIE-LADGPHEKSA-N 1 3 409.578 2.613 40 0 HFABHO COc1cccc(OC[C@@H](O)CN(C)Cc2ccc(OCC[NH+](C)C)c(OC)c2)c1 ZINC000585274654 559118704 /nfs/dbraw/zinc/11/87/04/559118704.db2.gz ZGVBSAPYIBDNKS-IBGZPJMESA-N 1 3 418.534 2.516 40 0 HFABHO NC(=O)[C@@]1(c2ccccn2)CCCN(Cc2ccccc2OCC[NH+]2CCCC2)C1 ZINC000257332914 568814026 /nfs/dbraw/zinc/81/40/26/568814026.db2.gz XZIFRPGFYUOJQE-DEOSSOPVSA-N 1 3 408.546 2.575 40 0 HFABHO O=c1c2c(nc3n1CC1(C3)CC[NH+](CC3CC3)CC1)CCN(Cc1ccccc1)C2 ZINC000306136323 568898155 /nfs/dbraw/zinc/89/81/55/568898155.db2.gz PQAQTXLHELGQKC-UHFFFAOYSA-N 1 3 404.558 2.850 40 0 HFABHO Cc1cc(C)cc(C[N@H+]2CC[C@H](c3ccnc4c(C(=O)NCCN(C)C)ncn43)C2)c1 ZINC000306130318 568892795 /nfs/dbraw/zinc/89/27/95/568892795.db2.gz JCGASMPLPUKMGG-FQEVSTJZSA-N 1 3 420.561 2.627 40 0 HFABHO Cc1cc(C)cc(C[N@@H+]2CC[C@H](c3ccnc4c(C(=O)NCCN(C)C)ncn43)C2)c1 ZINC000306130318 568892796 /nfs/dbraw/zinc/89/27/96/568892796.db2.gz JCGASMPLPUKMGG-FQEVSTJZSA-N 1 3 420.561 2.627 40 0 HFABHO O=c1c2c(nc3n1CC1(C3)CC[NH+](C3CCC3)CC1)CCN(Cc1ccccc1)C2 ZINC000306143024 568904734 /nfs/dbraw/zinc/90/47/34/568904734.db2.gz XRCLACAKTPJENS-UHFFFAOYSA-N 1 3 404.558 2.992 40 0 HFABHO COc1ccc(OC[C@H](O)CN(C)Cc2ccc(OCC[NH+](C)C)c(OC)c2)cc1 ZINC000585273610 559117579 /nfs/dbraw/zinc/11/75/79/559117579.db2.gz QXIRJSYUEHMJQP-LJQANCHMSA-N 1 3 418.534 2.516 40 0 HFABHO CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2C[N@@H+]1C[C@@H](O)[C@@H](N)Cc1ccccc1 ZINC000077271220 559000175 /nfs/dbraw/zinc/00/01/75/559000175.db2.gz YJRJYYPXNAHNMD-LILSUDLASA-N 1 3 401.595 2.713 40 0 in-vitro HFABHO CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2C[N@H+]1C[C@@H](O)[C@@H](N)Cc1ccccc1 ZINC000077271220 559000176 /nfs/dbraw/zinc/00/01/76/559000176.db2.gz YJRJYYPXNAHNMD-LILSUDLASA-N 1 3 401.595 2.713 40 0 in-vitro HFABHO O[C@@]1(CNCc2cccc(OCC[NH+]3CCCCC3)c2)CCN(c2ccccn2)C1 ZINC000585270708 559116511 /nfs/dbraw/zinc/11/65/11/559116511.db2.gz AORZNUFHMDSLFB-XMMPIXPASA-N 1 3 410.562 2.677 40 0 HFABHO O[C@H]1CN(Cc2cccc(OCC[NH+]3CCCCC3)c2)C[C@@H]1N1CCC(F)(F)CC1 ZINC000257302438 559286081 /nfs/dbraw/zinc/28/60/81/559286081.db2.gz SCYNPADUEUMVGX-VXKWHMMOSA-N 1 3 423.548 2.828 40 0 HFABHO CN(Cc1ccccc1)C(=O)[C@@H]1C[N@H+](C)C[C@@]12CCCN(Cc1cnn(C)c1)CC2 ZINC000306127337 568890180 /nfs/dbraw/zinc/89/01/80/568890180.db2.gz FWBFXQDPVNBFIE-UPVQGACJSA-N 1 3 409.578 2.613 40 0 HFABHO CN(Cc1ccccc1)C(=O)[C@@H]1C[N@@H+](C)C[C@@]12CCCN(Cc1cnn(C)c1)CC2 ZINC000306127337 568890181 /nfs/dbraw/zinc/89/01/81/568890181.db2.gz FWBFXQDPVNBFIE-UPVQGACJSA-N 1 3 409.578 2.613 40 0 HFABHO CC(C)C[NH+]1CCC(N2C(=O)NC3(CCN(CCc4ccccc4)CC3)C2=O)CC1 ZINC000019699307 569346949 /nfs/dbraw/zinc/34/69/49/569346949.db2.gz WQZZBYKFEVNQIX-UHFFFAOYSA-N 1 3 412.578 2.736 40 0 HFABHO CN(Cc1ccccc1)C(=O)[C@H]1C[N@H+](C)C[C@]12CCCN(Cc1cnn(C)c1)CC2 ZINC000306127335 568890374 /nfs/dbraw/zinc/89/03/74/568890374.db2.gz FWBFXQDPVNBFIE-ISKFKSNPSA-N 1 3 409.578 2.613 40 0 HFABHO CN(Cc1ccccc1)C(=O)[C@H]1C[N@@H+](C)C[C@]12CCCN(Cc1cnn(C)c1)CC2 ZINC000306127335 568890376 /nfs/dbraw/zinc/89/03/76/568890376.db2.gz FWBFXQDPVNBFIE-ISKFKSNPSA-N 1 3 409.578 2.613 40 0 HFABHO COc1ccc(OC[C@@H](O)CN(C)Cc2ccc(OCC[NH+](C)C)c(OC)c2)cc1 ZINC000585273603 559117509 /nfs/dbraw/zinc/11/75/09/559117509.db2.gz QXIRJSYUEHMJQP-IBGZPJMESA-N 1 3 418.534 2.516 40 0 HFABHO CC(C)C[C@H](N)C(=O)N1CCC([C@@H]2C[C@@H](C(=O)Nc3ccc(F)cc3)C[N@@H+]2C)CC1 ZINC000019446756 569345445 /nfs/dbraw/zinc/34/54/45/569345445.db2.gz WEDOJNGMJSLZJW-QMMLZNLJSA-N 1 3 418.557 2.697 40 0 HFABHO CC(C)C[C@H](N)C(=O)N1CCC([C@@H]2C[C@@H](C(=O)Nc3ccc(F)cc3)C[N@H+]2C)CC1 ZINC000019446756 569345446 /nfs/dbraw/zinc/34/54/46/569345446.db2.gz WEDOJNGMJSLZJW-QMMLZNLJSA-N 1 3 418.557 2.697 40 0 HFABHO