smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[NH+](CC)CCC/N=c1\cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1Nc1ccc(Cl)cc1 ZINC000003917972 561685252 /nfs/dbraw/zinc/68/52/52/561685252.db2.gz GYMNTCKUAQFLAA-DNGXXSEMSA-N 1 3 544.530 7.813 1 5 KKBFHO CCN(CC)CCC/[NH+]=c1\cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1Nc1ccc(Cl)cc1 ZINC000003917972 561685253 /nfs/dbraw/zinc/68/52/53/561685253.db2.gz GYMNTCKUAQFLAA-DNGXXSEMSA-N 1 3 544.530 7.813 1 5 KKBFHO C[C@@H]1CCCCN1CCC/[NH+]=c1\cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1Nc1ccc(Cl)cc1 ZINC000027636738 561874610 /nfs/dbraw/zinc/87/46/10/561874610.db2.gz USQYTSWMROVFKA-UOBOHUDTSA-N 1 3 570.568 8.346 1 5 KKBFHO C[C@@H]1CCCC[N@@H+]1CCC/N=c1\cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1Nc1ccc(Cl)cc1 ZINC000027636738 561874612 /nfs/dbraw/zinc/87/46/12/561874612.db2.gz USQYTSWMROVFKA-UOBOHUDTSA-N 1 3 570.568 8.346 1 5 KKBFHO C[C@@H]1CCCC[N@H+]1CCC/N=c1\cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1Nc1ccc(Cl)cc1 ZINC000027636738 561874613 /nfs/dbraw/zinc/87/46/13/561874613.db2.gz USQYTSWMROVFKA-UOBOHUDTSA-N 1 3 570.568 8.346 1 5 KKBFHO CC[N@@H+]1CCC[C@@H]1C/N=c1\cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1Nc1ccc(Cl)cc1 ZINC000027651159 561876572 /nfs/dbraw/zinc/87/65/72/561876572.db2.gz GBCQDORNAXALLH-OFEZZYJOSA-N 1 3 542.514 7.566 1 5 KKBFHO CC[N@H+]1CCC[C@@H]1C/N=c1\cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1Nc1ccc(Cl)cc1 ZINC000027651159 561876574 /nfs/dbraw/zinc/87/65/74/561876574.db2.gz GBCQDORNAXALLH-OFEZZYJOSA-N 1 3 542.514 7.566 1 5 KKBFHO CCN(CC)c1ccc2c(c1)[o+]c1cc(N(CC)CC)ccc1c2-c1ccc(NC(=S)NCCC[NH2+]CCCC[NH2+]CCCN)cc1C(=O)[O-] ZINC000049605619 562666131 /nfs/dbraw/zinc/66/61/31/562666131.db2.gz UEGFPRSUFSBTTJ-UHFFFAOYSA-O 1 3 702.990 5.546 1 5 KKBFHO Nc1ccc2c3ccc(=[NH2+])cc-3n(CCCCCCc3cnnn3CCNc3c4ccccc4nc4c3CCCC4)c(-c3ccccc3)c2c1 ZINC000169718208 562871294 /nfs/dbraw/zinc/87/12/94/562871294.db2.gz ISUOMOOYAOQQPZ-UHFFFAOYSA-N 1 3 660.870 8.408 1 5 in-vivo KKBFHO COc1c(OCCCCN2CC[NH2+]CC2)cc2oc3cc(OCCCCN4CC[NH2+]CC4)c(CC=C(C)C)c(=O)c-3c([O-])c2c1CC=C(C)C ZINC000206911595 562876570 /nfs/dbraw/zinc/87/65/70/562876570.db2.gz SQDANZRLKRFJBU-UHFFFAOYSA-N 1 3 690.926 5.806 1 5 KKBFHO CCC1=C(C)/C2=C/c3[nH]c(c(C)c3[C@@H](C)OCc3cccc(C)c3)/C=C3\N=C(C4=CC(=O)c5c(C)c([nH]c54)/C=C/1[NH2+]2)[C@@H](CCC(=O)OC)[C@@H]3C ZINC000028526172 561931954 /nfs/dbraw/zinc/93/19/54/561931954.db2.gz SHQMVFQAPPQJCL-LBGGBARHSA-N 1 3 670.854 9.246 1 5 KKBFHO Clc1ccc(Nc2cc3nc4ccccc4n(-c4ccc(Cl)cc4)c-3c/c2=N\CCC[NH2+]C2CCCCC2)cc1 ZINC000027642803 561875508 /nfs/dbraw/zinc/87/55/08/561875508.db2.gz YWMKSSMJJYFSNR-SMTCOIIISA-N 1 3 570.568 8.394 1 5 KKBFHO CCCC[NH+](CCCC)CCC/N=c1\cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1Nc1ccc(Cl)cc1 ZINC000027645634 561875817 /nfs/dbraw/zinc/87/58/17/561875817.db2.gz LAIVCLHZAODNGP-KPITYXSVSA-N 1 3 600.638 9.374 1 5 KKBFHO OCCN(CCO)CCC/[NH+]=c1\cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1Nc1ccc(Cl)cc1 ZINC000027649099 561876219 /nfs/dbraw/zinc/87/62/19/561876219.db2.gz NAOMRUZXRMIVBL-DNGXXSEMSA-N 1 3 576.528 5.758 1 5 KKBFHO CC[NH2+]CCC/N=c1\cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1Nc1ccc(Cl)cc1 ZINC000027636108 561874425 /nfs/dbraw/zinc/87/44/25/561874425.db2.gz DJJCXLBMGIKDOF-INKHBPHZSA-N 1 3 516.476 7.081 1 5 KKBFHO CC(C)Oc1cccc(CC(=O)N2CCC[C@@](CC[N+]3(C)CCC4(CC3)NCCc3ccccc34)(c3ccc(Cl)c(Cl)c3)C2)c1 ZINC000029333268 562014094 /nfs/dbraw/zinc/01/40/94/562014094.db2.gz DPFGASYZVYNHMO-JDGMQSBCSA-N 1 3 649.727 7.555 1 5 KKBFHO Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)[N-]C4(C(=O)N5CC[N+](C)(CCCCC[N+](C)(C)C)CC5)CCOCC4)c3Cl)c2n1 ZINC000082181602 562741833 /nfs/dbraw/zinc/74/18/33/562741833.db2.gz XOAILEHFAIIFAK-UHFFFAOYSA-N 1 3 750.834 5.730 1 5 KKBFHO Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)[N-]C4(C(=O)N5CCC(C[NH2+]CCCC[N+](C)(C)C)CC5)CCOCC4)c3Cl)c2n1 ZINC000082182107 562742118 /nfs/dbraw/zinc/74/21/18/562742118.db2.gz ZMDHAYPBAZOCJV-UHFFFAOYSA-N 1 3 749.826 5.880 1 5 KKBFHO COc1c(OCCCC[NH+]2CCCC2)cc2oc3cc(OCCCC[NH+]4CCCC4)c(CC=C(C)C)c([O-])c3c(=O)c2c1CC=C(C)C ZINC000095588166 562774543 /nfs/dbraw/zinc/77/45/43/562774543.db2.gz GAZXCEALXSQVJS-UHFFFAOYSA-N 1 3 660.896 8.187 1 5 KKBFHO CC(C)Oc1cccc(CC(=O)N2CCC[C@](CC[N+]3(Cc4ccccc4)CCC4(CC3)NCCc3ccccc34)(c3ccc(Cl)c(Cl)c3)C2)c1 ZINC000049627426 562667490 /nfs/dbraw/zinc/66/74/90/562667490.db2.gz DLGPWOJRFLRLLR-AIQCQOGOSA-N 1 3 725.825 9.126 1 5 KKBFHO c1ccc2c(c1)[nH]c1c2c(NCCC[NH2+]CCCNc2nc3ccccc3c3[nH]c4ccccc4c32)nc2ccccc12 ZINC000049756281 562674966 /nfs/dbraw/zinc/67/49/66/562674966.db2.gz WGFVPIYJJMOGEI-UHFFFAOYSA-N 1 3 563.709 7.946 1 5 KKBFHO C[NH+](CCCNc1nc2ccccc2c2[nH]c3ccccc3c21)CCCNc1nc2ccccc2c2[nH]c3ccccc3c21 ZINC000049757180 562675658 /nfs/dbraw/zinc/67/56/58/562675658.db2.gz KSPMNARLPDCIMO-UHFFFAOYSA-N 1 3 577.736 8.288 1 5 KKBFHO CCC1=C(C)/C2=C/c3[nH]c(c(C)c3[C@H](C)OCc3cccc(C)c3)/C=C3\N=C(C4=CC(=O)c5c(C)c([nH]c54)/C=C/1[NH2+]2)[C@@H](CCC(=O)OC)[C@@H]3C ZINC000058550603 562699226 /nfs/dbraw/zinc/69/92/26/562699226.db2.gz SHQMVFQAPPQJCL-FSEMWLHASA-N 1 3 670.854 9.246 1 5 KKBFHO N[C@H](CCCC[NH3+])C(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc3c(ccc4ccccc43)c2)cc1 ZINC000072118927 562723716 /nfs/dbraw/zinc/72/37/16/562723716.db2.gz ADNFGSAOZGWBEK-AREMUKBSSA-N 1 3 531.582 6.259 1 5 KKBFHO COc1cccc2c1CCC[C@H]2CCCN1CCN(C2CC[NH+](CCCCCCNc3ccc([N+](=O)[O-])c4nonc43)CC2)CC1 ZINC000072181302 562732723 /nfs/dbraw/zinc/73/27/23/562732723.db2.gz ZNAHVWKMCCDTQB-MHZLTWQESA-N 1 3 633.838 6.094 1 5 KKBFHO Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)[N-]C4(C(=O)N5CC[N+](C)(CCCC[N+](C)(C)C)CC5)CCOCC4)c3Cl)c2n1 ZINC000082178436 562741687 /nfs/dbraw/zinc/74/16/87/562741687.db2.gz MSNXOWJINDMYCP-UHFFFAOYSA-N 1 3 736.807 5.340 1 5 KKBFHO COc1ccc2cc1Oc1cccc(c1)C[C@H]1c3cc([O-])c(c(OC)c3CC[N+]1(C)C)Oc1cc3c(cc1OC)CC[N+](C)=C3C2 ZINC000042920177 717127800 /nfs/dbraw/zinc/12/78/00/717127800.db2.gz IGCBNXDEKFYRII-HKBQPEDESA-O 1 3 622.762 6.463 1 5 KKBFHO CCC[NH2+]CCC/N=c1\cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1Nc1ccc(Cl)cc1 ZINC000027642461 561875445 /nfs/dbraw/zinc/87/54/45/561875445.db2.gz QOKSCOFRXOKHCO-JJNGWGCYSA-N 1 3 530.503 7.471 1 5 KKBFHO CC(C)[NH2+]CCC/N=c1\cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1Nc1ccc(Cl)cc1 ZINC000027645315 561875664 /nfs/dbraw/zinc/87/56/64/561875664.db2.gz DPXZEFDMDLWUNF-JJNGWGCYSA-N 1 3 530.503 7.470 1 5 KKBFHO CC[N+]1(CC[C@]2(c3ccc(Cl)c(Cl)c3)CCCN(C(=O)Cc3cccc(OC(C)C)c3)C2)CCC2(CC1)NCCc1ccccc12 ZINC000029325528 562013392 /nfs/dbraw/zinc/01/33/92/562013392.db2.gz FLCSEULUIZGXOW-JRCYCQMLSA-N 1 3 663.754 7.945 1 5 KKBFHO c1ccc(Nc2cc3nc4ccccc4n(-c4ccccc4)c-3c/c2=[NH+]/C[C@@H]2CCCN3CCCC[C@H]23)cc1 ZINC000299839962 562888366 /nfs/dbraw/zinc/88/83/66/562888366.db2.gz UESKUWXHNZXCQX-JLLHUNCQSA-N 1 3 513.689 7.039 1 5 KKBFHO CC1(C)CCc2c(nc3ccc([N+](=O)[O-])cc3c2NCCCCCCNc2c3cc([N+](=O)[O-])ccc3[nH+]c3c2CCC(C)(C)C3)C1 ZINC000653913884 562917736 /nfs/dbraw/zinc/91/77/36/562917736.db2.gz NWHVISHKJDZAHR-UHFFFAOYSA-N 1 3 624.786 7.557 1 5 KKBFHO C[C@H]1CCCCN1CCC/[NH+]=c1\cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1Nc1ccc(Cl)cc1 ZINC000027636740 561874636 /nfs/dbraw/zinc/87/46/36/561874636.db2.gz USQYTSWMROVFKA-CORWFZGBSA-N 1 3 570.568 8.346 1 5 KKBFHO C[C@H]1CCCC[N@@H+]1CCC/N=c1\cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1Nc1ccc(Cl)cc1 ZINC000027636740 561874637 /nfs/dbraw/zinc/87/46/37/561874637.db2.gz USQYTSWMROVFKA-CORWFZGBSA-N 1 3 570.568 8.346 1 5 KKBFHO C[C@H]1CCCC[N@H+]1CCC/N=c1\cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1Nc1ccc(Cl)cc1 ZINC000027636740 561874638 /nfs/dbraw/zinc/87/46/38/561874638.db2.gz USQYTSWMROVFKA-CORWFZGBSA-N 1 3 570.568 8.346 1 5 KKBFHO CC[N@@H+]1CCC[C@H]1C/N=c1\cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1Nc1ccc(Cl)cc1 ZINC000027651163 561876533 /nfs/dbraw/zinc/87/65/33/561876533.db2.gz GBCQDORNAXALLH-JHGGYZDPSA-N 1 3 542.514 7.566 1 5 KKBFHO CC[N@H+]1CCC[C@H]1C/N=c1\cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1Nc1ccc(Cl)cc1 ZINC000027651163 561876535 /nfs/dbraw/zinc/87/65/35/561876535.db2.gz GBCQDORNAXALLH-JHGGYZDPSA-N 1 3 542.514 7.566 1 5 KKBFHO O=C(Nc1ccccc1-c1ccccc1)O[C@H]1C[N+]2(CCCCCCCCC[NH2+]C[C@@H](O)c3ccc([O-])c4[nH]c(=O)ccc34)CCC1CC2 ZINC000072121210 562724164 /nfs/dbraw/zinc/72/41/64/562724164.db2.gz OEMAFJPJPSVKLB-XJTURVMTSA-O 1 3 667.871 7.112 1 5 KKBFHO O=C1c2cccc3cccc(c32)C(=O)N1CCCCCN1CCN(CC/[NH+]=c2/cc3n(-c4ccc(Cl)cc4)c4ccccc4nc-3cc2Nc2ccc(Cl)cc2)CC1 ZINC000095543493 562757296 /nfs/dbraw/zinc/75/72/96/562757296.db2.gz BNBFAURKDQRVMX-SFQGPEBKSA-N 1 3 808.814 9.319 1 5 KKBFHO COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CCN1C)Oc1c(OC)c(OC)cc3c1[C@H](C2)[N+](C)(C)CC3 ZINC000085530743 565135982 /nfs/dbraw/zinc/13/59/82/565135982.db2.gz VCYHETOWRGYJEE-CONSDPRKSA-N 1 3 637.797 7.307 1 5 biogenic,in-vitro KKBFHO CC(C)Oc1cccc(CC(=O)N2CCC[C@](CC[N+]3(C)CCC4(CC3)NCCc3ccccc34)(c3ccc(Cl)c(Cl)c3)C2)c1 ZINC000029333273 562014143 /nfs/dbraw/zinc/01/41/43/562014143.db2.gz DPFGASYZVYNHMO-NOUICNGKSA-N 1 3 649.727 7.555 1 5 KKBFHO Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)[N-]C4(C(=O)N5CCN(C(=[NH2+])NCCC[N+](C)(C)C)CC5)CCCC4)c3Cl)c2n1 ZINC000049593040 562664948 /nfs/dbraw/zinc/66/49/48/562664948.db2.gz OXBPIRJBTBFPSO-UHFFFAOYSA-N 1 3 733.787 5.093 1 5 KKBFHO Nc1ccc2c3ccc(=[NH2+])cc-3n(CCCCCCc3cn(CCNc4c5ccccc5nc5c4CCCC5)nn3)c(-c3ccccc3)c2c1 ZINC000169727434 562871367 /nfs/dbraw/zinc/87/13/67/562871367.db2.gz NAARZDJZGYBXKL-UHFFFAOYSA-N 1 3 660.870 8.408 1 5 in-vivo KKBFHO C[NH2+]CCC/N=c1\cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1Nc1ccc(Cl)cc1 ZINC000027642754 561875514 /nfs/dbraw/zinc/87/55/14/561875514.db2.gz FEYPREXMMYPWIS-FEZSWGLMSA-N 1 3 502.449 6.691 1 5 KKBFHO CC[N+]1(CC[C@@]2(c3ccc(Cl)c(Cl)c3)CCCN(C(=O)Cc3cccc(OC(C)C)c3)C2)CCC2(CC1)NCCc1ccccc12 ZINC000029325523 562013333 /nfs/dbraw/zinc/01/33/33/562013333.db2.gz FLCSEULUIZGXOW-LUOMUOLQSA-N 1 3 663.754 7.945 1 5 KKBFHO N[C@@H](CCCC[NH3+])C(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc3c(ccc4ccccc43)c2)cc1 ZINC000072118926 562723708 /nfs/dbraw/zinc/72/37/08/562723708.db2.gz ADNFGSAOZGWBEK-SANMLTNESA-N 1 3 531.582 6.259 1 5 KKBFHO CC(C)C[NH+]1CCC(/N=c2\cc3n(-c4ccc(OC(F)(F)F)cc4)c4ccccc4nc-3cc2Nc2cccnc2)CC1 ZINC000095577449 562770965 /nfs/dbraw/zinc/77/09/65/562770965.db2.gz LAKDCFFGKKKRHX-DMFHDPHMSA-N 1 3 586.662 7.189 1 5 KKBFHO CC(C)CN1CCC(/[NH+]=c2\cc3n(-c4ccc(OC(F)(F)F)cc4)c4ccccc4nc-3cc2Nc2cccnc2)CC1 ZINC000095577449 562770966 /nfs/dbraw/zinc/77/09/66/562770966.db2.gz LAKDCFFGKKKRHX-DMFHDPHMSA-N 1 3 586.662 7.189 1 5 KKBFHO COc1c(OCCCC[NH3+])cc2oc3cc(OCCCC[NH3+])c(CC=C(C)C)c([O-])c3c(=O)c2c1CC=C(C)C ZINC000148455214 562841372 /nfs/dbraw/zinc/84/13/72/562841372.db2.gz ATPAHISPXYQCQU-UHFFFAOYSA-N 1 3 552.712 5.913 1 5 KKBFHO COc1c(OCCCC[NH3+])cc2oc3cc(OCCCC[NH3+])c(CC=C(C)C)c(=O)c-3c([O-])c2c1CC=C(C)C ZINC000148455214 562841373 /nfs/dbraw/zinc/84/13/73/562841373.db2.gz ATPAHISPXYQCQU-UHFFFAOYSA-N 1 3 552.712 5.913 1 5 KKBFHO CN(C)CCOc1ccc(NC(=O)c2ccc3ccc4ccc(C(=O)Nc5ccc(OCC[NH+](C)C)cc5)nc4c3n2)cc1 ZINC000198477490 562872689 /nfs/dbraw/zinc/87/26/89/562872689.db2.gz JYBQCVOPWQFDEA-UHFFFAOYSA-N 1 3 592.700 5.168 1 5 KKBFHO Cc1cccc2nc3cccc(C(=O)NCCCNCCC[NH2+]CCCNC(=O)c4cccc5nc6cccc(C)c6nc54)c3nc12 ZINC000029208526 562005416 /nfs/dbraw/zinc/00/54/16/562005416.db2.gz NCZWRCCNHBYVFY-UHFFFAOYSA-N 1 3 628.781 5.006 1 5 KKBFHO O=C1c2cccc3cccc(c32)C(=O)N1CCCCCCN1CCN(CC/[NH+]=c2/cc3n(-c4ccc(Cl)cc4)c4ccccc4nc-3cc2Nc2ccc(Cl)cc2)CC1 ZINC000095540691 562755919 /nfs/dbraw/zinc/75/59/19/562755919.db2.gz GGUBBHXGJBUOKD-MMCWGZQDSA-N 1 3 822.841 9.709 1 5 KKBFHO CC(C)C[NH+]1CCC(/N=c2\cc3n(-c4ccc(Cl)cc4)c4ccccc4nc-3cc2Nc2cccnc2)CC1 ZINC000095573418 562769696 /nfs/dbraw/zinc/76/96/96/562769696.db2.gz UUBKUPJIHSDBLJ-OZMGXUMRSA-N 1 3 537.111 6.943 1 5 KKBFHO CC(C)CN1CCC(/[NH+]=c2\cc3n(-c4ccc(Cl)cc4)c4ccccc4nc-3cc2Nc2cccnc2)CC1 ZINC000095573418 562769697 /nfs/dbraw/zinc/76/96/97/562769697.db2.gz UUBKUPJIHSDBLJ-OZMGXUMRSA-N 1 3 537.111 6.943 1 5 KKBFHO COc1c(OCCCC[NH+](C)C)cc2oc3cc(OCCCC[NH+](C)C)c(CC=C(C)C)c([O-])c3c(=O)c2c1CC=C(C)C ZINC000148377798 562841196 /nfs/dbraw/zinc/84/11/96/562841196.db2.gz HHIOWPOGDFASSB-UHFFFAOYSA-N 1 3 608.820 7.119 1 5 KKBFHO COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc([O-])c(c(OC)c3CC[N+]1(C)C)Oc1cc3c(cc1OC)CC[N+](C)=C3C2 ZINC000085907895 717137364 /nfs/dbraw/zinc/13/73/64/717137364.db2.gz AHRCPZKEUMXXKB-HKBQPEDESA-O 1 3 622.762 6.463 1 5 KKBFHO O=C(Nc1ccccc1-c1ccccc1)O[C@H]1C[N+]2(CCCCCCCCC[NH2+]C[C@H](O)c3ccc([O-])c4[nH]c(=O)ccc34)CCC1CC2 ZINC000072121209 562724154 /nfs/dbraw/zinc/72/41/54/562724154.db2.gz OEMAFJPJPSVKLB-KDBJYSLQSA-O 1 3 667.871 7.112 1 5 KKBFHO CCC1=C(C)/C2=C/c3[nH]c(c(C)c3[C@@H](C)OCc3cccc(I)c3)/C=C3\N=C(C4=CC(=O)c5c(C)c([nH]c54)/C=C/1[NH2+]2)[C@@H](CCC(=O)OC)[C@@H]3C ZINC000095548774 562759443 /nfs/dbraw/zinc/75/94/43/562759443.db2.gz DGLBLWLMXGLLNB-YBZFOXLFSA-N 1 3 782.723 9.542 1 5 KKBFHO Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)[N-]C4(C(=O)N5CC[N+](C)(CCCCCC[N+](C)(C)C)CC5)CCOCC4)c3Cl)c2n1 ZINC000095549825 717138802 /nfs/dbraw/zinc/13/88/02/717138802.db2.gz JZPGVCCELICHKB-UHFFFAOYSA-N 1 3 764.861 6.120 1 5 KKBFHO C/C=C1/CN2CC[C@@]34Cc5cc6c(cc5O[C@@]35[C@@H]2C[C@@H]1[C@@H](C(=O)OC)N5c1ccccc14)N[C@@]12CC[C@@]3(CC)CCC[N@+]1(CC[C@@]62O)C3 ZINC000255218942 717170940 /nfs/dbraw/zinc/17/09/40/717170940.db2.gz HXSUIFJHKMZLGO-WSKBOKFFSA-N 1 3 649.856 5.185 1 5 KKBFHO Cc1cc(C(=O)N(Cc2ccc(-c3ccc(C[NH2+]CCc4ccc(S(C)(=O)=O)cc4)cn3)cc2)[C@H](C)CN(C)C)ccc1[N+](=O)[O-] ZINC000049605129 562665401 /nfs/dbraw/zinc/66/54/01/562665401.db2.gz JZEUHRBMVAVHSY-AREMUKBSSA-N 1 3 643.810 5.294 1 5 KKBFHO O=[N+]([O-])c1ccc2[nH]c3c(ccnc3C3=C[C@@]4(O)CC/C=C\CCCCN5CC[C@@H]3[C@]3(C[C@@H]6C=CCCCC[N@@H+]6[C@H]34)C5)c2c1 ZINC000049708477 562670943 /nfs/dbraw/zinc/67/09/43/562670943.db2.gz RQLJFNBIQWTYFS-CDMKWVAVSA-N 1 3 593.772 6.764 1 5 KKBFHO O=[N+]([O-])c1ccc2[nH]c3c(ccnc3C3=C[C@@]4(O)CC/C=C\CCCCN5CC[C@@H]3[C@]3(C[C@@H]6C=CCCCC[N@H+]6[C@H]34)C5)c2c1 ZINC000049708477 562670944 /nfs/dbraw/zinc/67/09/44/562670944.db2.gz RQLJFNBIQWTYFS-CDMKWVAVSA-N 1 3 593.772 6.764 1 5 KKBFHO CCN(CC)CCn1c2c3cc(Cl)ccc3n(CC[NH+](CC)CC)c2c(=O)c2ccc(Cl)cc21 ZINC000064548919 562707963 /nfs/dbraw/zinc/70/79/63/562707963.db2.gz MXXJQYJKQPVWDF-UHFFFAOYSA-N 1 3 501.502 6.100 1 5 KKBFHO Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)[N-]C4(C(=O)N5CCC(C[NH2+]CCC[N+](C)(C)C)CC5)CCOCC4)c3Cl)c2n1 ZINC000082178520 562741753 /nfs/dbraw/zinc/74/17/53/562741753.db2.gz IKTHJYNRIUVFOY-UHFFFAOYSA-N 1 3 735.799 5.489 1 5 KKBFHO C=Cc1c(C)c2cc3nc(c(CC(=O)OC)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)c(C)c4C(=O)NCCNC(=O)[C@@H](N)CCCC[NH3+])[C@@H](CCC(=O)OC)[C@@H]3C ZINC000095550288 562760078 /nfs/dbraw/zinc/76/00/78/562760078.db2.gz SXTGGGBMEZFIFP-PYISFFCESA-N 1 3 794.998 5.581 1 5 KKBFHO CC(C)C[NH+]1CCC(/N=c2\cc3n(-c4ccc(F)cc4)c4ccccc4nc-3cc2Nc2cccnc2)CC1 ZINC000095578145 562771173 /nfs/dbraw/zinc/77/11/73/562771173.db2.gz ISVMYVOEXKAFJY-OZMGXUMRSA-N 1 3 520.656 6.429 1 5 KKBFHO CC(C)CN1CCC(/[NH+]=c2\cc3n(-c4ccc(F)cc4)c4ccccc4nc-3cc2Nc2cccnc2)CC1 ZINC000095578145 562771174 /nfs/dbraw/zinc/77/11/74/562771174.db2.gz ISVMYVOEXKAFJY-OZMGXUMRSA-N 1 3 520.656 6.429 1 5 KKBFHO O=C1c2ccccc2C(=O)N1CCCCCCN1CCN(CC/[NH+]=c2/cc3n(-c4ccc(Cl)cc4)c4ccccc4nc-3cc2Nc2ccc(Cl)cc2)CC1 ZINC000095606488 562782122 /nfs/dbraw/zinc/78/21/22/562782122.db2.gz HVTBZUQKADIORL-ZEJZBGNUSA-N 1 3 772.781 8.556 1 5 KKBFHO O=c1cc(-c2ccc([N+](=O)[O-])cc2)oc2cc(OCCCN3CCN(CCCNc4c5ccccc5[nH+]c5c4CCCC5)CC3)ccc12 ZINC000096285553 562795855 /nfs/dbraw/zinc/79/58/55/562795855.db2.gz LPFUNCKTPHEEPF-UHFFFAOYSA-N 1 3 647.776 6.684 1 5 KKBFHO Clc1ccc(Nc2cc3nc4ccccc4n(-c4ccc(Cl)cc4)c-3c/c2=[NH+]/C[C@@H]2CCCN3CCCC[C@H]23)cc1 ZINC000299829708 562884981 /nfs/dbraw/zinc/88/49/81/562884981.db2.gz HWHUCMMGDVGAHQ-BGLCANLKSA-N 1 3 582.579 8.346 1 5 KKBFHO CCOc1ccc(Nc2cc3nc4ccccc4n(-c4ccc(OCC)cc4)c-3c/c2=N\CC[NH+](CC)CC)cc1 ZINC000027653091 561876943 /nfs/dbraw/zinc/87/69/43/561876943.db2.gz SXBWSTPADAKLAI-WUZYOQQESA-N 1 3 549.719 6.914 1 5 KKBFHO COc1cc(CC[NH+](C)C)c2sc3c(OC)c(OC)c(SC)c(CC[NH+](C)C)c3ssc2c1[O-] ZINC000044053357 562652022 /nfs/dbraw/zinc/65/20/22/562652022.db2.gz PGVMTGVDGHUSFT-UHFFFAOYSA-N 1 3 542.814 5.963 1 5 KKBFHO Cc1cc(C(=O)N(Cc2ccc(-c3ccc(C[NH2+]CCc4ccc(S(C)(=O)=O)cc4)cn3)cc2)[C@@H](C)CN(C)C)ccc1[N+](=O)[O-] ZINC000049605128 562665399 /nfs/dbraw/zinc/66/53/99/562665399.db2.gz JZEUHRBMVAVHSY-SANMLTNESA-N 1 3 643.810 5.294 1 5 KKBFHO O=[N+]([O-])c1cccc2c3ccnc(C4=C[C@@]5(O)CC/C=C\CCCCN6CC[C@@H]4[C@]4(C[C@@H]7C=CCCCC[N@@H+]7[C@H]45)C6)c3[nH]c21 ZINC000049709132 562671220 /nfs/dbraw/zinc/67/12/20/562671220.db2.gz CUSQBMIHIAALDG-JQFAMBKLSA-N 1 3 593.772 6.764 1 5 KKBFHO O=[N+]([O-])c1cccc2c3ccnc(C4=C[C@@]5(O)CC/C=C\CCCCN6CC[C@@H]4[C@]4(C[C@@H]7C=CCCCC[N@H+]7[C@H]45)C6)c3[nH]c21 ZINC000049709132 562671221 /nfs/dbraw/zinc/67/12/21/562671221.db2.gz CUSQBMIHIAALDG-JQFAMBKLSA-N 1 3 593.772 6.764 1 5 KKBFHO COc1cccc2c1CCC[C@@H]2CCCN1CCN(C2CC[NH+](CCCCCCNc3ccc([N+](=O)[O-])c4nonc43)CC2)CC1 ZINC000072181301 562732680 /nfs/dbraw/zinc/73/26/80/562732680.db2.gz ZNAHVWKMCCDTQB-HHHXNRCGSA-N 1 3 633.838 6.094 1 5 KKBFHO Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)[N-]C4(C(=O)N5CCN(C(=O)C[C@@H]([NH3+])CCC[N+](C)(C)C)CC5)CCCC4)c3Cl)c2n1 ZINC000095540267 562755611 /nfs/dbraw/zinc/75/56/11/562755611.db2.gz ZTSGFIVHGSJVSQ-MHZLTWQESA-N 1 3 762.825 5.203 1 5 KKBFHO C[NH+]1CCC(/N=c2\cc3n(-c4ccc(C(F)(F)F)cc4)c4ccccc4nc-3cc2Nc2cccnc2)CC1 ZINC000095571761 562769214 /nfs/dbraw/zinc/76/92/14/562769214.db2.gz YKWHVEFXVMIACL-MDAYZVFASA-N 1 3 528.582 6.283 1 5 KKBFHO C[NH+](C)CCN1CCN(c2c3[nH]c4ccccc4c3nc3ccc(-c4ccc(CCN5CCOCC5)cc4)cc32)CC1 ZINC000095574998 562770153 /nfs/dbraw/zinc/77/01/53/562770153.db2.gz MDJFNBNOHVHYCJ-UHFFFAOYSA-N 1 3 562.762 5.095 1 5 KKBFHO O=C1c2ccccc2C(=O)N1CCCCCN1CCN(CC/[NH+]=c2/cc3n(-c4ccc(Cl)cc4)c4ccccc4nc-3cc2Nc2ccc(Cl)cc2)CC1 ZINC000095612520 562785548 /nfs/dbraw/zinc/78/55/48/562785548.db2.gz IJUQADKDKJULIF-IEECRSQCSA-N 1 3 758.754 8.166 1 5 KKBFHO O=C(Nc1ccc(OCCN2CCCCC2)cc1)c1ccc2ccc3ccc(C(=O)Nc4ccc(OCC[NH+]5CCCCC5)cc4)nc3c2n1 ZINC000198504246 562872763 /nfs/dbraw/zinc/87/27/63/562872763.db2.gz SVXMTKHVKFOUQU-UHFFFAOYSA-N 1 3 672.830 7.017 1 5 KKBFHO CC[NH+](C)CCCCOc1cc2oc3cc(OCCCC[N@@H+](C)CC)c(CC=C(C)C)c([O-])c3c(=O)c2c(CC=C(C)C)c1OC ZINC000653755935 562910947 /nfs/dbraw/zinc/91/09/47/562910947.db2.gz ISHIAMGHTQOMLV-UHFFFAOYSA-N 1 3 636.874 7.899 1 5 KKBFHO CC[NH+](C)CCCCOc1cc2oc3cc(OCCCC[N@H+](C)CC)c(CC=C(C)C)c([O-])c3c(=O)c2c(CC=C(C)C)c1OC ZINC000653755935 562910948 /nfs/dbraw/zinc/91/09/48/562910948.db2.gz ISHIAMGHTQOMLV-UHFFFAOYSA-N 1 3 636.874 7.899 1 5 KKBFHO CC[NH+](C)CCCCOc1cc2oc3cc(OCCCC[N@H+](C)CC)c(OC)c(CC=C(C)C)c3c(=O)c2c([O-])c1CC=C(C)C ZINC000653755935 562910949 /nfs/dbraw/zinc/91/09/49/562910949.db2.gz ISHIAMGHTQOMLV-UHFFFAOYSA-N 1 3 636.874 7.899 1 5 KKBFHO CC[NH+](C)CCCCOc1cc2oc3cc(OCCCC[N@@H+](C)CC)c(OC)c(CC=C(C)C)c3c(=O)c2c([O-])c1CC=C(C)C ZINC000653755935 562910950 /nfs/dbraw/zinc/91/09/50/562910950.db2.gz ISHIAMGHTQOMLV-UHFFFAOYSA-N 1 3 636.874 7.899 1 5 KKBFHO O=[N+]([O-])c1cc(Cc2c3ccccc3sc2-c2ccc(OCC[NH+]3CCCC3)cc2)ccc1OCCN1CCCC1 ZINC000026567459 561797390 /nfs/dbraw/zinc/79/73/90/561797390.db2.gz JXTMRIFQBHLMHK-UHFFFAOYSA-N 1 3 571.743 7.017 1 5 KKBFHO C[C@@H](C/N=c1\cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1Nc1ccc(Cl)cc1)[NH+](C)C ZINC000027639267 561874903 /nfs/dbraw/zinc/87/49/03/561874903.db2.gz OAASKINNJUWLMI-RGVWWLMMSA-N 1 3 516.476 7.032 1 5 KKBFHO C[C@H](C/N=c1\cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1Nc1ccc(Cl)cc1)[NH+](C)C ZINC000027639272 561874944 /nfs/dbraw/zinc/87/49/44/561874944.db2.gz OAASKINNJUWLMI-UQVNNWKDSA-N 1 3 516.476 7.032 1 5 KKBFHO CN1CCC(/[NH+]=c2\cc3n(-c4ccc(OC(F)(F)F)cc4)c4ccccc4nc-3cc2Nc2cccnc2)CC1 ZINC000095575716 562770419 /nfs/dbraw/zinc/77/04/19/562770419.db2.gz QWKNQNCQDVNEHZ-MDAYZVFASA-N 1 3 544.581 6.162 1 5 KKBFHO CC[NH+](CC)CC/N=c1\cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1Nc1ccc(Cl)cc1 ZINC000027639332 561874929 /nfs/dbraw/zinc/87/49/29/561874929.db2.gz QETMIYRHIXHGJK-MHTZHOPKSA-N 1 3 530.503 7.423 1 5 KKBFHO OCC[NH2+]CC/N=c1\cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1Nc1ccc(Cl)cc1 ZINC000027652497 561876826 /nfs/dbraw/zinc/87/68/26/561876826.db2.gz YZUOEQJKTDKUNB-FEZSWGLMSA-N 1 3 518.448 5.663 1 5 KKBFHO CC(C)Oc1cccc(CC(=O)N2CCC[C@@](CC[N+]3(Cc4ccccc4)CCC4(CC3)NCCc3ccccc34)(c3ccc(Cl)c(Cl)c3)C2)c1 ZINC000049627424 562667496 /nfs/dbraw/zinc/66/74/96/562667496.db2.gz DLGPWOJRFLRLLR-DRBXNAFSSA-N 1 3 725.825 9.126 1 5 KKBFHO CCC1=C(C)/C2=C/c3[nH]c(c(C)c3[C@@H](C)OCc3cccc(I)c3)/C=C3\N=C(C4=CC(=O)c5c(C)c([nH]c54)/C=C/1[NH2+]2)[C@H](CCC(=O)OC)[C@@H]3C ZINC000095574286 562769917 /nfs/dbraw/zinc/76/99/17/562769917.db2.gz DGLBLWLMXGLLNB-FFCVWOAGSA-N 1 3 782.723 9.542 1 5 KKBFHO c1ccc(Nc2cc3nc4ccccc4n(-c4ccccc4)c-3c/c2=[NH+]/C[C@H]2CCCN3CCCC[C@H]23)cc1 ZINC000299839963 562888369 /nfs/dbraw/zinc/88/83/69/562888369.db2.gz UESKUWXHNZXCQX-MNALCFIGSA-N 1 3 513.689 7.039 1 5 KKBFHO Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)[N-]C4(C(=O)N5CCN(C(=O)C[C@H](CCC[NH3+])[N+](C)(C)C)CC5)CCCC4)c3Cl)c2n1 ZINC000095606980 562782553 /nfs/dbraw/zinc/78/25/53/562782553.db2.gz QITHTRJZTFUQEO-MHZLTWQESA-N 1 3 762.825 5.203 1 5 KKBFHO O=C1c2cccc3cc4ccccc4c(c32)C(=O)N1CCCNCCC[NH2+]CCCN1C(=O)c2cccc3cc4ccccc4c(c32)C1=O ZINC000027520745 561863733 /nfs/dbraw/zinc/86/37/33/561863733.db2.gz SJLDCYXKABNRSN-UHFFFAOYSA-N 1 3 648.763 6.541 1 5 KKBFHO Clc1ccc(Nc2cc3nc4ccccc4n(-c4ccc(Cl)cc4)c-3c/c2=[NH+]\CCCN2CCCCC2)cc1 ZINC000027638578 561874909 /nfs/dbraw/zinc/87/49/09/561874909.db2.gz KBZKPZZHGMIHHJ-AWQADKOQSA-N 1 3 556.541 7.957 1 5 KKBFHO CN1CCN(CCC/[NH+]=c2\cc3n(-c4ccccc4)c4ccccc4nc-3cc2Nc2ccccc2)CC1 ZINC000027650868 561876520 /nfs/dbraw/zinc/87/65/20/561876520.db2.gz VBQPNSQLLRXQEE-PJJLUWSFSA-N 1 3 502.666 5.412 1 5 KKBFHO CN1CCN(CCC/[NH+]=c2\cc3n(-c4ccc(Cl)cc4)c4ccccc4nc-3cc2Nc2ccc(Cl)cc2)CC1 ZINC000027651121 561876554 /nfs/dbraw/zinc/87/65/54/561876554.db2.gz QIPZIPLPVFJFHF-AWQADKOQSA-N 1 3 571.556 6.719 1 5 KKBFHO Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCC(CNCC[N+](C)(C)C)CC5)CCOCC4)c3Cl)c2n1 ZINC000082175519 562741614 /nfs/dbraw/zinc/74/16/14/562741614.db2.gz ZLXDPWWEAZJLEG-UHFFFAOYSA-N 1 3 721.772 5.099 1 5 KKBFHO CC[C@H]1c2cc3[nH]c4c(c3C)c(=O)c(C(=O)OC)c4c3nc(cc4[nH+]c(cc([nH]2)[C@@H]1C)c(=C(C)[O-])c4C)[C@@H](C)[C@@H]3CCC(=O)OCC[N+](C)(C)C ZINC000150600372 562847125 /nfs/dbraw/zinc/84/71/25/562847125.db2.gz WAMSIMOWFJYGCK-INSGPNAFSA-O 1 3 696.869 6.801 1 5 KKBFHO Cc1ccc(Nc2cc3nc4ccccc4n(-c4ccc(C)cc4)c-3c/c2=[NH+]/C[C@@H]2CCCN3CCCC[C@H]23)cc1 ZINC000299839218 562888099 /nfs/dbraw/zinc/88/80/99/562888099.db2.gz RYXSQFQJAOQSNC-BYHIWNHZSA-N 1 3 541.743 7.656 1 5 KKBFHO COc1c(OCCCC[NH+](C)C)cc2oc3cc(OCCCC[NH+](C)C)c(CCC(C)C)c([O-])c3c(=O)c2c1CCC(C)C ZINC000653707148 562907869 /nfs/dbraw/zinc/90/78/69/562907869.db2.gz GICZLRZQOXBFED-UHFFFAOYSA-N 1 3 612.852 7.279 1 5 KKBFHO COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CCN1C)Oc1c(O)c(OC)cc3c1[C@H](C2)[N+](C)(C)CC3 ZINC000085530353 565135966 /nfs/dbraw/zinc/13/59/66/565135966.db2.gz WMLUIAYRBBKAJC-KYJUHHDHSA-O 1 3 623.770 7.004 1 5 biogenic,in-vitro KKBFHO