smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C2=C(/C=C/c1sc2ccccc2[n+]1C)/C=C/c1sc2ccccc2[n+]1C ZINC000685944758 1070945587 /nfs/dbraw/zinc/94/55/87/1070945587.db2.gz VPBGTKKOGWCQCW-UHFFFAOYSA-N 2 0 684.975 9.792 50 10 KKCARP COc1ccc(C[N@@H+]2CCOc3c(cc(-c4cccc(Cl)c4)cc3OC[C@@H]3CCC[NH+](C)C3)C2)c(O)c1 ZINC000067714334 1072900498 /nfs/dbraw/zinc/90/04/98/1072900498.db2.gz LRFRGSMUTDNFCN-OAQYLSRUSA-N 2 0 523.073 5.836 50 10 KKCARP Oc1ccc2c(ccc(O)c2C[NH+]2CCC(Cc3ccccc3)CC2)c1C[NH+]1CCC(Cc2ccccc2)CC1 ZINC000006143175 552544870 /nfs/dbraw/zinc/54/48/70/552544870.db2.gz CIDRHJBDPDXZHH-UHFFFAOYSA-N 2 0 534.744 7.160 50 10 KKCARP C[C@@H](O)c1cccc(/N=N/c2ccc(NCC[NH+]3CCC(CC[NH+]4CCOCC4)CC3)c3ccccc23)c1 ZINC000071767100 553636387 /nfs/dbraw/zinc/63/63/87/553636387.db2.gz WTCQBOHXXPGESO-KQEOIHSVSA-N 2 0 515.702 6.155 50 10 KKCARP CN(Cc1ccc(N2CCOCC2)cc1)C(=O)CCC[C@@H]1[C@H]2CCC[N@@H+]3CCC[C@@H](C[NH+]1Cc1ccccc1)[C@@H]23 ZINC000257179908 1070974577 /nfs/dbraw/zinc/97/45/77/1070974577.db2.gz DAWKSTMAXJPOMN-OTLKBGDTSA-N 2 0 544.784 5.027 50 10 KKCARP C[n+]1c(-c2ccccc2)cc(/N=N/c2cc(-c3ccccc3)[n+](C)c(-c3ccccc3)c2)cc1-c1ccccc1 ZINC000025694655 553812993 /nfs/dbraw/zinc/81/29/93/553812993.db2.gz KGZDGVKDRKQYBA-UHFFFAOYSA-N 2 0 518.664 8.419 50 10 KKCARP CN1c2ccccc2C(C)(C)/C1=C/C=C/c1sc2ccc3c(sc(/C=C/C=C4\N(C)c5ccccc5C4(C)C)[n+]3C)c2[n+]1C ZINC000102584303 554973048 /nfs/dbraw/zinc/97/30/48/554973048.db2.gz WESJQCUZUWLGON-UHFFFAOYSA-N 2 0 616.900 8.414 50 10 KKCARP COc1ccc2nc3cc(Cl)ccc3c(Nc3cc(C[NH+]4CCCC4)c(O)c(C[NH+]4CCCC4)c3)c2n1 ZINC000003882897 552421975 /nfs/dbraw/zinc/42/19/75/552421975.db2.gz DJUFPMUQJKWIJB-UHFFFAOYSA-N 2 0 518.061 6.086 50 10 world KKCARP COc1cc2c(c([O-])c1Oc1c(OC(C)=O)c(OC)cc3c1[C@H](CC(C)C)[N@H+](C)CC3)[C@H](CC(C)C)[NH+](C)CC2 ZINC000245238952 572212726 /nfs/dbraw/zinc/21/27/26/572212726.db2.gz CVJITLJMPNQSDF-ZEQRLZLVSA-N 2 0 554.728 6.277 50 10 KKCARP C[n+]1ccc(-c2c3ccc(n3)c(-c3cc[n+](C)cc3)c3ccc([nH]3)c(-c3cc[n+](C)cc3)c3ccc(n3)c(-c3cc[n+](C)cc3)c3ccc2[nH]3)cc1 ZINC000004208821 552448850 /nfs/dbraw/zinc/44/88/50/552448850.db2.gz ABCGFHPGHXSVKI-UHFFFAOYSA-O 4 0 678.844 6.836 50 10 in-vivo KKCARP Cc1cc(C=C2Sc3ccc4ccccc4c3N2C)cc(C)[n+]1CCCCN1C(C)=CC(=Cc2sc3ccc4ccccc4c3[n+]2C)C=C1C ZINC000150507617 571519309 /nfs/dbraw/zinc/51/93/09/571519309.db2.gz JGXBMDSRSNOUMP-UHFFFAOYSA-N 2 0 692.998 10.565 50 10 KKCARP C[n+]1ccc(-c2c3ccc(n3)c(-c3ccc(C(=O)[O-])cc3)c3ccc([nH]3)c(-c3cc[n+](C)cc3)c3ccc([nH]3)c(-c3cc[n+](C)cc3)c3ccc2n3)cc1 ZINC000027519523 553826634 /nfs/dbraw/zinc/82/66/34/553826634.db2.gz RGICONOJZXCLDW-UHFFFAOYSA-Q 2 0 706.830 7.710 50 10 KKCARP COc1ccc(O)c(C[N@@H+]2CCOc3c(cc(-c4ccc(C)s4)cc3OC[C@@H]3CCC[NH+](C)C3)C2)c1 ZINC000055154832 1072900016 /nfs/dbraw/zinc/90/00/16/1072900016.db2.gz PLZOHLFAFHBORW-OAQYLSRUSA-N 2 0 508.684 5.553 50 10 KKCARP COc1ccc2[nH+]c3cc(Cl)ccc3c(NCCCN3CC[NH+](CCCNc4c5ccc(Cl)cc5[nH+]c5ccc(OC)cc54)CC3)c2c1 ZINC000026641917 553819788 /nfs/dbraw/zinc/81/97/88/553819788.db2.gz GUTKNTSGEOMFPZ-UHFFFAOYSA-N 3 0 683.684 8.335 50 10 KKCARP Cc1cc(C[NH+]2CCC[C@H]2C(O)(c2ccccc2)c2ccccc2)c(O)c(C[N@@H+]2CCC[C@H]2C(O)(c2ccccc2)c2ccccc2)c1 ZINC000101149578 554657040 /nfs/dbraw/zinc/65/70/40/554657040.db2.gz NEOVWBNAXIBNRT-ZAQUEYBZSA-N 2 0 638.852 7.502 50 10 KKCARP COc1ccc(O)c(C[N@@H+]2CCOc3c(cc(-c4ccc(C)s4)cc3OC[C@H]3CCC[NH+](C)C3)C2)c1 ZINC000055154834 1072899798 /nfs/dbraw/zinc/89/97/98/1072899798.db2.gz PLZOHLFAFHBORW-NRFANRHFSA-N 2 0 508.684 5.553 50 10 KKCARP C[C@H](O)c1cccc(/N=N/c2ccc(NCC[NH+]3CCC(CC[NH+]4CCOCC4)CC3)c3ccccc23)c1 ZINC000071767099 553636469 /nfs/dbraw/zinc/63/64/69/553636469.db2.gz WTCQBOHXXPGESO-KKBKIUAUSA-N 2 0 515.702 6.155 50 10 KKCARP [NH3+]CCCNc1ccc2c3c(nn2CC[N@H+](CCO)Cc2ccccc2)-c2c(OCc4ccccc4)ccc(OCc4ccccc4)c2C(=O)c31 ZINC000150664258 571528616 /nfs/dbraw/zinc/52/86/16/571528616.db2.gz RRBNQSVDKBWIHM-UHFFFAOYSA-N 2 0 681.837 6.661 50 10 KKCARP CN(C)c1ccc(Nc2c3ccc(NC(=O)CC[NH+]4CCCC4)cc3[nH+]c3cc(NC(=O)CC[NH+]4CCCC4)ccc32)cc1 ZINC000027519870 553826660 /nfs/dbraw/zinc/82/66/60/553826660.db2.gz RKPYSYRMIXRZJT-UHFFFAOYSA-N 3 0 593.776 6.046 50 10 in-vitro KKCARP CCN1c2ccccc2S/C1=C\C=C(\C=C/c1sc2ccccc2[n+]1CC)c1sc2ccccc2[n+]1CC ZINC000059435997 554395788 /nfs/dbraw/zinc/39/57/88/554395788.db2.gz ISJVIESIMBERLQ-UHFFFAOYSA-N 2 0 553.822 8.301 50 10 KKCARP COc1ccc(N2CCN(C(=O)CC[C@H]3C[N@H+](CC(c4ccccc4)c4ccccc4)CC[C@H]3[NH+](C)C)CC2)cc1 ZINC000101920079 554851319 /nfs/dbraw/zinc/85/13/19/554851319.db2.gz PBHAHZHTUYLAJK-BFGHFXMOSA-N 2 0 554.779 5.208 50 10 KKCARP CC[n+]1c(/C=C/C=C2\N(C)c3ccccc3C2(C)C)sc2c1ccc1sc(/C=C/C=C3/N(C)c4ccccc4C3(C)C)[n+](CC)c12 ZINC000159129255 571529947 /nfs/dbraw/zinc/52/99/47/571529947.db2.gz ZRKXDRIVEBGAQA-UHFFFAOYSA-N 2 0 644.954 9.380 50 10 KKCARP Cc1cc(C[NH+]2CCC[C@@H]2C(O)(c2ccccc2)c2ccccc2)c(O)c(C[N@@H+]2CCC[C@@H]2C(O)(c2ccccc2)c2ccccc2)c1 ZINC000101149254 554657093 /nfs/dbraw/zinc/65/70/93/554657093.db2.gz NEOVWBNAXIBNRT-XRSDMRJBSA-N 2 0 638.852 7.502 50 10 KKCARP CCN1c2ccccc2S/C1=C\C=C1\CCCC(/C=C/c2sc3ccccc3[n+]2CC)=C1[NH+]1CCCCC1 ZINC000685944769 1070946162 /nfs/dbraw/zinc/94/61/62/1070946162.db2.gz WCZQHWAWUCPWDX-UHFFFAOYSA-N 2 0 540.822 8.546 50 10 KKCARP COc1ccc(C[N@@H+]2CCOc3c(cc(-c4cccc(Cl)c4)cc3OC[C@H]3CCC[NH+](C)C3)C2)c(O)c1 ZINC000067714333 1072900417 /nfs/dbraw/zinc/90/04/17/1072900417.db2.gz LRFRGSMUTDNFCN-NRFANRHFSA-N 2 0 523.073 5.836 50 10 KKCARP