smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[N+](C)(CCCCCC[N+](C)(C)CCCN1C(=O)c2nccnc2C1=O)CCCN1C(=O)c2nccnc2C1=O ZINC000025990673 561764695 /nfs/dbraw/zinc/76/46/95/561764695.db2.gz XCXORCSJIYNUQM-UHFFFAOYSA-N 2 0 552.680 1.652 1 5 KDBFRP COC(=O)C1(c2ccccc2)CC[NH+](CCCNC(=O)C2=C(COCC[NH3+])NC(C)=C(C(N)=O)[C@@H]2c2ccc([N+](=O)[O-])cc2)CC1 ZINC000026725176 561815790 /nfs/dbraw/zinc/81/57/90/561815790.db2.gz ULNCHYOWDJEHCE-NDEPHWFRSA-N 2 0 634.734 1.983 1 5 KDBFRP COC(=O)C1(c2ccccc2)CC[NH+](CCCNC(=O)C2=C(COCC[NH3+])NC(C)=C(C(N)=O)[C@H]2c2ccc([N+](=O)[O-])cc2)CC1 ZINC000026725181 561815824 /nfs/dbraw/zinc/81/58/24/561815824.db2.gz ULNCHYOWDJEHCE-MUUNZHRXSA-N 2 0 634.734 1.983 1 5 KDBFRP C[NH+]1CCN(CCC(=O)Nc2ccc3[nH]c4ccc(NC(=O)CCN5CC[NH+](C)CC5)cc4c(=O)c3c2)CC1 ZINC000028375761 561919248 /nfs/dbraw/zinc/91/92/48/561919248.db2.gz SGXMRPFOHAFYSL-UHFFFAOYSA-N 2 0 533.677 1.833 1 5 KDBFRP O=c1c2ccc3c4ccc5c(=O)n(CC[NH2+]CCO)c(=O)c6ccc(c7ccc(c(=O)n1CC[NH2+]CCO)c2c37)c4c56 ZINC000028640640 561942890 /nfs/dbraw/zinc/94/28/90/561942890.db2.gz VVSACPXJBRPMJN-UHFFFAOYSA-N 2 0 564.598 1.127 1 5 KDBFRP NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)NCC(=O)NCCCCCCNC(=O)c1c2ccccc2nc2ccccc21 ZINC000028713336 561953899 /nfs/dbraw/zinc/95/38/99/561953899.db2.gz IYMGLECFCLNMNZ-NRFANRHFSA-N 2 0 534.665 1.501 1 5 KDBFRP NC(=[NH2+])NCCC[C@@H]([NH3+])C(=O)NCC(=O)NCCCCCCNC(=O)c1c2ccccc2nc2ccccc21 ZINC000028713337 561953913 /nfs/dbraw/zinc/95/39/13/561953913.db2.gz IYMGLECFCLNMNZ-OAQYLSRUSA-N 2 0 534.665 1.501 1 5 KDBFRP C[NH+](C)CCCNc1cc2c(=O)n(CCC[NH+](C)C)c(=O)c3c(NCCC[NH+](C)C)cc4c(=O)n(CCC[NH+](C)C)c(=O)c1c4c23 ZINC000029041104 561990979 /nfs/dbraw/zinc/99/09/79/561990979.db2.gz OLXABCBIWRPKSJ-UHFFFAOYSA-N 4 0 636.842 1.696 1 5 KDBFRP C[NH+](C)CCCNc1cc2c(=O)n(CCC[NH+](C)C)c(=O)c3ccc4c(=O)n(CCC[NH+](C)C)c(=O)c1c4c32 ZINC000029041106 561990938 /nfs/dbraw/zinc/99/09/38/561990938.db2.gz OPRTZQLHQJSDPA-UHFFFAOYSA-N 3 0 536.677 1.333 1 5 KDBFRP O=c1c2ccc3c(=O)n(CC[NH+]4CCCC4)c(=O)c4c(NCC[NH+]5CCCC5)cc(c(=O)n1CC[NH+]1CCCC1)c2c34 ZINC000029041140 561990936 /nfs/dbraw/zinc/99/09/36/561990936.db2.gz JMOBNDNSYYFSMP-UHFFFAOYSA-N 3 0 572.710 1.765 1 5 KDBFRP [NH3+]CCC[NH2+]CCn1c(=O)c2ccc3c4ccc5c(=O)n(CC[NH2+]CCC[NH3+])c(=O)c6ccc(c7ccc(c1=O)c2c37)c4c56 ZINC000029132894 562003565 /nfs/dbraw/zinc/00/35/65/562003565.db2.gz CKGAKTJGLPMPGP-UHFFFAOYSA-N 4 0 590.684 1.840 1 5 KDBFRP NC(=[NH2+])NCCC(=O)N1CCN(C(=O)[C@H](Cc2cccc(C(N)=[NH2+])c2)NS(=O)(=O)c2ccc3cc4ccccc4cc3c2)CC1 ZINC000034689245 562039827 /nfs/dbraw/zinc/03/98/27/562039827.db2.gz MWSPRZRMYFBDLK-NDEPHWFRSA-N 2 0 628.759 1.711 1 5 KDBFRP C[N+](C)(C)CCCC[C@@H]1NC(=O)[C@H]2C[C@@H](C(=O)NCCCCCC[NH3+])[C@@H](c3ccc(O)cc3)N2C1=O ZINC000036376781 717125014 /nfs/dbraw/zinc/12/50/14/717125014.db2.gz DIUZMYKXCQIRTE-UEQSERJNSA-O 2 0 502.680 1.661 1 5 KDBFRP [NH3+][C@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)NC[C@H]([NH3+])[C@@H](O)c1ccc([N+](=O)[O-])cc1 ZINC000072113839 562722486 /nfs/dbraw/zinc/72/24/86/562722486.db2.gz XYJODOAAFORUMP-RCTAOEEJSA-N 2 0 505.575 1.369 1 5 KDBFRP CSc1c2sc(C3=C(C(=O)[O-])N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)c[n+]2cn1Cc1cccc(C[N+]23CC[N+](CCO)(CC2)CC3)c1 ZINC000072119032 562723751 /nfs/dbraw/zinc/72/37/51/562723751.db2.gz XJXJNSYTWFYXSM-DQFYJLFFSA-O 2 0 640.852 1.865 1 5 KDBFRP [NH3+]CCCC[NH2+]CCCCn1c(=O)c2ccc3c(=O)n(CCCC[NH2+]CCCC[NH3+])c(=O)c4ccc(c1=O)c2c34 ZINC000084669218 562747891 /nfs/dbraw/zinc/74/78/91/562747891.db2.gz DAHVGHOMNLKYRL-UHFFFAOYSA-N 4 0 550.704 1.283 1 5 KDBFRP [NH3+]CC(C[NH3+])CCC(=O)NCCCn1c(=O)c2ccc3c4ccc5c(=O)n(CCCNC(=O)CCC(C[NH3+])C[NH3+])c(=O)c6ccc(c7ccc(c1=O)c2c37)c4c56 ZINC000095548785 562759500 /nfs/dbraw/zinc/75/95/00/562759500.db2.gz NKKWRHKBKOPIAH-UHFFFAOYSA-N 4 0 760.896 1.603 1 5 KDBFRP COCCCNc1cc2c(=O)n(CCCN3CC[NH+](C)CC3)c(=O)c3c(NCCCOC)cc4c(=O)n(CCCN5CC[NH+](C)CC5)c(=O)c1c4c23 ZINC000096934738 562803934 /nfs/dbraw/zinc/80/39/34/562803934.db2.gz PABMGNHIVWMMCT-UHFFFAOYSA-N 2 0 720.916 1.237 1 5 KDBFRP C[NH+]1CCN(CCCn2c(=O)c3cc(NC[C@@H]4CCCO4)c4c(=O)n(CCCN5CC[NH+](C)CC5)c(=O)c5cc(NC[C@H]6CCCO6)c(c2=O)c3c54)CC1 ZINC000096934741 562803931 /nfs/dbraw/zinc/80/39/31/562803931.db2.gz LJKNEJLEHKVQCK-HNRBIFIRSA-N 2 0 744.938 1.522 1 5 KDBFRP C[NH+](C)CCn1c(=O)c2ccc3c(=O)n(CC[NH+](C)C)c(=O)c4c(NCCOCCOCC[NH+]5CCCCC5)cc(c1=O)c2c34 ZINC000096937361 562804163 /nfs/dbraw/zinc/80/41/63/562804163.db2.gz NHNVETUPJUNVEG-UHFFFAOYSA-N 3 0 622.767 1.120 1 5 KDBFRP C[NH+](C)CCn1c(=O)c2ccc3c(=O)n(CC[NH+](C)C)c(=O)c4c(NCCOCCOCCOCC[NH+]5CCCCC5)cc(c1=O)c2c34 ZINC000096937365 562804158 /nfs/dbraw/zinc/80/41/58/562804158.db2.gz CWEIMQKYABZHOF-UHFFFAOYSA-N 3 0 666.820 1.136 1 5 KDBFRP C[NH+](C)CCn1c(=O)c2ccc3c(=O)n(CC[NH+](C)C)c(=O)c4c(NCCOCC[NH+]5CCCCC5)cc(c1=O)c2c34 ZINC000096937369 562804150 /nfs/dbraw/zinc/80/41/50/562804150.db2.gz DPUPTBODUUZAMR-UHFFFAOYSA-N 3 0 578.714 1.103 1 5 KDBFRP NC(=[NH2+])NCCCn1cc(-c2ccc3ccc4ccc(-c5cn(CCCNC(N)=[NH2+])nn5)nc4c3n2)nn1 ZINC000103257656 562820918 /nfs/dbraw/zinc/82/09/18/562820918.db2.gz IFAQMSKWJBLZCL-UHFFFAOYSA-N 2 0 512.586 1.046 1 5 KDBFRP NC(=[NH2+])NCCCCn1cc(-c2ccc3ccc4ccc(-c5cn(CCCCNC(N)=[NH2+])nn5)nc4c3n2)nn1 ZINC000103257661 562820937 /nfs/dbraw/zinc/82/09/37/562820937.db2.gz WMVBLFZFMAQOGB-UHFFFAOYSA-N 2 0 540.640 1.827 1 5 KDBFRP C[N+]1(CCC(=O)Nc2ccc3[nH]c4ccc(NC(=O)CC[N+]5(C)CCNCC5)cc4c(=O)c3c2)CCNCC1 ZINC000169723116 562871311 /nfs/dbraw/zinc/87/13/11/562871311.db2.gz DNJWKTRXROMVOQ-UHFFFAOYSA-P 2 0 535.693 1.850 1 5 KDBFRP C[NH+]1CCCNC(=O)c2ccc(cc2)C(=O)NCCC[N@@H+](C)CCCn2c(=O)c3ccc4c5c(ccc(c35)c2=O)c(=O)n(c4=O)CCC1 ZINC000473090135 562897490 /nfs/dbraw/zinc/89/74/90/562897490.db2.gz VHVOQWVSMLBKFJ-UHFFFAOYSA-N 2 0 652.752 1.663 1 5 KDBFRP