smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC1(C)C2CCC1(C)C[NH+](CC(O)COc1ccc(OCC(O)C[N@@H+]3CC4CCC(C)(C3)C4(C)C)cc1)C2 ZINC000000823429 551544661 /nfs/dbraw/zinc/54/46/61/551544661.db2.gz QGHVACNSTKVODF-HTNWHYAJSA-N 2 0 528.778 4.682 50 0 KJAARP CCn1c(C)[n+](CCOCCOCC[n+]2c(C)n(CC)c3ccc(Cl)cc32)c2cc(Cl)ccc21 ZINC000001957956 551736050 /nfs/dbraw/zinc/73/60/50/551736050.db2.gz JZOIHQYPOSRARI-UHFFFAOYSA-N 2 0 505.490 4.868 50 0 KJAARP O=C(NCCNC(=O)c1ccc(C[N@@H+]2CCc3ccccc3C2)cc1)c1ccc(C[NH+]2CCc3ccccc3C2)cc1 ZINC000002190369 551789479 /nfs/dbraw/zinc/78/94/79/551789479.db2.gz RVNQGBQBTQGUTJ-UHFFFAOYSA-N 2 0 558.726 4.963 50 0 biogenic,in-vitro KJAARP O=C(Cn1nc(-c2n[n+](CC(=O)c3ccc(Cl)cc3)c3n2CCCCC3)[n+]2c1CCCCC2)c1ccc(Cl)cc1 ZINC000002588864 552131854 /nfs/dbraw/zinc/13/18/54/552131854.db2.gz UBMAVFGOWURFSR-UHFFFAOYSA-N 2 0 579.532 4.847 50 0 KJAARP CC[NH+]1CCN(c2cc(C)c3cc(NC(=S)NCCC[NH+]4CCN(c5cccc(Cl)c5)CC4)ccc3n2)CC1 ZINC000004791305 552484616 /nfs/dbraw/zinc/48/46/16/552484616.db2.gz ATUAAEDNCJUQDN-UHFFFAOYSA-N 2 0 566.219 4.837 50 0 KJAARP COc1ccc(C[NH+](CCNC(=O)CCCCC(=O)NCC[N@@H+](Cc2ccc(OC)cc2)C(C)C)C(C)C)cc1 ZINC000008398475 552999122 /nfs/dbraw/zinc/99/91/22/552999122.db2.gz VQOAJKHJPMTFSW-UHFFFAOYSA-N 2 0 554.776 4.618 50 0 KJAARP COc1ccc(-c2nc(C[NH+]3CCC(C(=O)NCC[NH+](CC(C)C)CC(C)C)CC3)c(C)o2)cc1OC ZINC000008597485 553093007 /nfs/dbraw/zinc/09/30/07/553093007.db2.gz YTWLXNVTKYVXIT-UHFFFAOYSA-N 2 0 514.711 4.609 50 0 KJAARP Cc1oc(-c2cccc(Cl)c2)nc1C[NH+]1CCC(C(=O)NCCC[NH+]2CCN(c3ccc(F)cc3)CC2)CC1 ZINC000008597726 553093814 /nfs/dbraw/zinc/09/38/14/553093814.db2.gz KBUOPNFNTRQMHR-UHFFFAOYSA-N 2 0 554.110 4.983 50 0 KJAARP Brc1cccc(C[NH2+]Cc2cccn2-c2nnc(N3CC[NH+](C4CCCCC4)CC3)s2)c1 ZINC000009265768 553229878 /nfs/dbraw/zinc/22/98/78/553229878.db2.gz GJVRMHXFJNTLST-UHFFFAOYSA-N 2 0 515.525 4.836 50 0 KJAARP Cc1ccc(C)c(N2CC[NH+](CCCNC(=O)c3cnn(-c4ccc(Cl)cc4)c3C3CC[NH2+]CC3)CC2)c1 ZINC000009274719 553232620 /nfs/dbraw/zinc/23/26/20/553232620.db2.gz RHMWZBFMKLOQGF-UHFFFAOYSA-N 2 0 535.136 4.552 50 0 KJAARP CCOC(=O)c1[nH]c(Cc2[nH]c(C(=O)OCC)c(C)c2CC[NH+](CC)CC)c(CC[NH+](CC)CC)c1C ZINC000009968501 553321508 /nfs/dbraw/zinc/32/15/08/553321508.db2.gz FVKBVWVLTBUTPA-UHFFFAOYSA-N 2 0 516.727 4.672 50 0 KJAARP C[NH+](C)CCNc1nc2c(cnn2-c2ccccc2)c(N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)n1 ZINC000012436684 553366208 /nfs/dbraw/zinc/36/62/08/553366208.db2.gz QGXYHWHPZHFGIE-UHFFFAOYSA-N 2 0 532.696 4.701 50 0 KJAARP C[N@@H+]1CCC[C@@H]1CCNC(=O)[C@@H]1C[C@H](COc2cccc(C(F)(F)F)c2)C[NH+](CCc2ccccc2)C1 ZINC000014538296 553518304 /nfs/dbraw/zinc/51/83/04/553518304.db2.gz ONCHINHEOZTJKM-BFLUCZKCSA-N 2 0 517.636 4.866 50 0 KJAARP C[N@@H+]1CCC[C@H]1CCNC(=O)[C@@H]1C[C@H](COc2cccc(C(F)(F)F)c2)C[NH+](CCc2ccccc2)C1 ZINC000014538297 553518273 /nfs/dbraw/zinc/51/82/73/553518273.db2.gz ONCHINHEOZTJKM-GSLIJJQTSA-N 2 0 517.636 4.866 50 0 KJAARP C[N@@H+]1CCC[C@@H]1CCNC(=O)[C@H]1C[C@@H](C(=O)Nc2ccc(F)cc2)C[NH+](Cc2ccc3ccccc3c2)C1 ZINC000014740841 1067158815 /nfs/dbraw/zinc/15/88/15/1067158815.db2.gz DQQGHZHXCMTFJK-IWVFXYMLSA-N 2 0 516.661 4.656 50 0 KJAARP C[N@@H+]1CCC[C@H]1CCNC(=O)[C@H]1C[C@@H](C(=O)Nc2ccc(F)cc2)C[NH+](Cc2ccc3ccccc3c2)C1 ZINC000014740842 1067158705 /nfs/dbraw/zinc/15/87/05/1067158705.db2.gz DQQGHZHXCMTFJK-HFASVGIHSA-N 2 0 516.661 4.656 50 0 KJAARP CC[N@@H+]1CCC[C@@H]1CNC(=O)[C@H]1C[C@@H](C(=O)Nc2ccc(F)cc2)C[NH+](Cc2ccc3ccccc3c2)C1 ZINC000014741827 1067158493 /nfs/dbraw/zinc/15/84/93/1067158493.db2.gz UCONYMMITWJWII-IWVFXYMLSA-N 2 0 516.661 4.656 50 0 KJAARP CC[N@@H+]1CCC[C@H]1CNC(=O)[C@H]1C[C@@H](C(=O)Nc2ccc(F)cc2)C[NH+](Cc2ccc3ccccc3c2)C1 ZINC000014741828 1067158779 /nfs/dbraw/zinc/15/87/79/1067158779.db2.gz UCONYMMITWJWII-HFASVGIHSA-N 2 0 516.661 4.656 50 0 KJAARP C[N@@H+]1CCC[C@@H]1CCNC(=O)[C@@H]1C[C@H](COc2cccc(C(F)(F)F)c2)C[NH+](Cc2ccccc2)C1 ZINC000014746220 553520032 /nfs/dbraw/zinc/52/00/32/553520032.db2.gz NCIHLODGBQIQQT-JBRSBNLGSA-N 2 0 503.609 4.823 50 0 KJAARP C[N@@H+]1CCC[C@H]1CCNC(=O)[C@@H]1C[C@H](COc2cccc(C(F)(F)F)c2)C[NH+](Cc2ccccc2)C1 ZINC000014746221 553520071 /nfs/dbraw/zinc/52/00/71/553520071.db2.gz NCIHLODGBQIQQT-ARNLJNQMSA-N 2 0 503.609 4.823 50 0 KJAARP Cc1ccc(OC[C@H]2C[C@@H](C(=O)NCC[C@H]3CCC[N@H+]3C)C[NH+](Cc3ccc4ccccc4c3)C2)cn1 ZINC000014755378 553520438 /nfs/dbraw/zinc/52/04/38/553520438.db2.gz MFOCXRULVNJQMZ-RFYMFKDESA-N 2 0 500.687 4.661 50 0 KJAARP Cc1ccc(OC[C@H]2C[C@@H](C(=O)NCC[C@@H]3CCC[N@H+]3C)C[NH+](Cc3ccc4ccccc4c3)C2)cn1 ZINC000014755381 553520500 /nfs/dbraw/zinc/52/05/00/553520500.db2.gz MFOCXRULVNJQMZ-OYFGVDPJSA-N 2 0 500.687 4.661 50 0 KJAARP O=C(NCCC[NH+]1CCCCC1)C1C(c2ccccc2)C(C(=O)NCCC[NH+]2CCCCC2)C1c1ccccc1 ZINC000015636106 1067161600 /nfs/dbraw/zinc/16/16/00/1067161600.db2.gz CJOGTTSRUOLUTO-UHFFFAOYSA-N 2 0 544.784 4.784 50 0 KJAARP COc1ccc(-c2nc(C[NH+]3CCC(C(=O)NC4CC[NH+](Cc5ccccc5)CC4)CC3)c(C)o2)cc1OC ZINC000015942328 553543672 /nfs/dbraw/zinc/54/36/72/553543672.db2.gz AJAVVUSBEFBYFK-UHFFFAOYSA-N 2 0 532.685 4.660 50 0 KJAARP CC[NH+]1CCN(c2cc(C)c3cc(NC(=S)NC4CC[NH+](Cc5ccccc5)CC4)ccc3n2)CC1 ZINC000020153643 553598307 /nfs/dbraw/zinc/59/83/07/553598307.db2.gz JZHMUHBUQKMNRF-UHFFFAOYSA-N 2 0 502.732 4.636 50 0 KJAARP Cc1cc(N2CC[NH+](C)CC2)nc2ccc(NC(=S)NCCC[NH+]3CCC(Cc4ccccc4)CC3)cc12 ZINC000020153866 553598620 /nfs/dbraw/zinc/59/86/20/553598620.db2.gz XWUJPJJVGHNMNF-UHFFFAOYSA-N 2 0 530.786 4.926 50 0 KJAARP CCCC[N@H+](CCCNC(=O)C1=C(C)C(=O)OC12CC[NH+](Cc1ccccc1)CC2)Cc1ccccc1 ZINC000020531719 553670039 /nfs/dbraw/zinc/67/00/39/553670039.db2.gz FJOOIHQBKHGSEA-UHFFFAOYSA-N 2 0 503.687 4.703 50 0 biogenic KJAARP CCC[NH+]1CCC(N2C[C@H]([NH2+]Cc3ccc4c(c3)c3ccccc3n4CC)C[C@H]2C(=O)NC(C)C)CC1 ZINC000023360421 553774459 /nfs/dbraw/zinc/77/44/59/553774459.db2.gz NUPNJWCLDJYWMP-HLADLETHSA-N 2 0 503.735 4.746 50 0 KJAARP c1cc2cc(c1)C[n+]1ccc(cc1)-c1cc[n+](cc1)Cc1cccc(c1)C[n+]1ccc(cc1)-c1cc[n+](cc1)C2 ZINC000025557711 553809775 /nfs/dbraw/zinc/80/97/75/553809775.db2.gz UKTWFYQMHPEHCV-UHFFFAOYSA-N 4 0 520.680 4.677 50 0 KJAARP c1ccc2c(c1)C[n+]1ccc(cc1)-c1cc[n+](cc1)Cc1ccccc1C[n+]1ccc(cc1)-c1cc[n+](cc1)C2 ZINC000025557788 553809828 /nfs/dbraw/zinc/80/98/28/553809828.db2.gz UKUYKJMOSBLIEZ-UHFFFAOYSA-N 4 0 520.680 4.677 50 0 KJAARP c1cc2ccc1C[n+]1ccc(cc1)-c1cc[n+](cc1)Cc1ccc(cc1)C[n+]1ccc(cc1)-c1cc[n+](cc1)C2 ZINC000025557792 553809857 /nfs/dbraw/zinc/80/98/57/553809857.db2.gz URORLZXVTFVIPS-UHFFFAOYSA-N 4 0 520.680 4.677 50 0 KJAARP COc1cc(C[NH+]2CCC(c3nc(C)ccc3C(=O)N(CC[NH+](C)C)Cc3ccccc3)CC2)cc(OC)c1 ZINC000034725586 553996769 /nfs/dbraw/zinc/99/67/69/553996769.db2.gz UVMWEYSJJAHZLS-UHFFFAOYSA-N 2 0 530.713 4.991 50 0 KJAARP COc1ccccc1C[NH+]1CCC(c2nc(C)ccc2C(=O)N(CC[NH+](C)C)Cc2ccccc2)CC1 ZINC000034725589 553996675 /nfs/dbraw/zinc/99/66/75/553996675.db2.gz JKDPARIUVYPPIA-UHFFFAOYSA-N 2 0 500.687 4.982 50 0 KJAARP COc1cccc(C[NH+]2CCC(c3nc(C)ccc3C(=O)N(CC[NH+](C)C)Cc3ccccc3)CC2)c1OC ZINC000034725592 553996758 /nfs/dbraw/zinc/99/67/58/553996758.db2.gz MFSUOTRCKXTDSD-UHFFFAOYSA-N 2 0 530.713 4.991 50 0 KJAARP O=C(C[NH2+]Cc1ccccc1)Nc1ccc(-c2nc3cc(NC(=O)C[NH2+]Cc4ccccc4)ccc3o2)cc1 ZINC000059520166 554403340 /nfs/dbraw/zinc/40/33/40/554403340.db2.gz BLHCWYOKRSSVIX-UHFFFAOYSA-N 2 0 519.605 4.951 50 0 KJAARP O=C(c1ccc(C(=O)N2CCC([NH+]3CCCC3)CC2)c(Nc2ccccc2)c1)N1CCC([NH+]2CCCC2)CC1 ZINC000083253967 553676410 /nfs/dbraw/zinc/67/64/10/553676410.db2.gz PQOOIERVZAXHBP-UHFFFAOYSA-N 2 0 529.729 4.831 50 0 in-vitro KJAARP CCC1=C[C@H]2C[N@H+](C1)Cc1c3ccccc3[nH]c1[C@@](C(=O)OC)(c1cc3c(cc1OC)N(C)[C@@H]1[C@]34CC[NH+]3CC=C[C@](CC)([C@H]34)[C@@H](OC(C)=O)[C@]1(O)C(=O)OC)C2 ZINC000085536956 553682742 /nfs/dbraw/zinc/68/27/42/553682742.db2.gz GBABOYUKABKIAF-JKVZWNDSSA-N 2 0 778.947 4.754 50 0 world KJAARP CCC1=C[C@@H]2C[N@H+](C1)Cc1c3ccccc3[nH]c1[C@@](C(=O)OC)(c1cc3c(cc1OC)N(C)[C@@H]1[C@]34CC[NH+]3CC=C[C@](CC)([C@H]34)[C@@H](OC(C)=O)[C@]1(O)C(=O)OC)C2 ZINC000085536958 553682700 /nfs/dbraw/zinc/68/27/00/553682700.db2.gz GBABOYUKABKIAF-IELIFDKJSA-N 2 0 778.947 4.754 50 0 biogenic,world KJAARP O=C(c1cncc(C(=O)N2CC[NH+](C34CC5CC(CC(C5)C3)C4)CC2)c1)N1CC[NH+](C23CC4CC(CC(C4)C2)C3)CC1 ZINC000098045957 554134676 /nfs/dbraw/zinc/13/46/76/554134676.db2.gz NZNFPTNRAKAXFH-UHFFFAOYSA-N 2 0 571.810 4.535 50 0 KJAARP COc1ccccc1N1CC[NH+]([C@@H]2CCN(Cc3cccc(Cl)c3)C[C@@H]2CCC(=O)NCC(C)(C)C[NH+](C)C)CC1 ZINC000101626191 554811245 /nfs/dbraw/zinc/81/12/45/554811245.db2.gz YBKJZLHIGJFIII-LMSSTIIKSA-N 2 0 584.249 4.846 50 0 KJAARP CCC[NH+]1CCC(N2C[C@@H]([NH2+]Cc3cccc(Oc4ccccc4)c3)C[C@H]2C(=O)NCCc2ccc3c(c2)OCO3)CC1 ZINC000101993958 1066217233 /nfs/dbraw/zinc/21/72/33/1066217233.db2.gz YRNPRXIPIRQEBH-IUDBTDONSA-N 2 0 584.761 4.973 50 0 KJAARP COc1ccc(C[N@H+]2C[C@H](C(=O)NCC[C@H]3CCC[NH+]3C)C[C@H](COc3cccc(C(F)(F)F)c3)C2)cc1OC ZINC000102133280 554887495 /nfs/dbraw/zinc/88/74/95/554887495.db2.gz QGAHIFNIGRPQCC-JBRSBNLGSA-N 2 0 563.661 4.840 50 0 KJAARP COc1ccc(C[N@H+]2C[C@H](C(=O)NCC[C@@H]3CCC[NH+]3C)C[C@H](COc3cccc(C(F)(F)F)c3)C2)cc1OC ZINC000102133284 554887584 /nfs/dbraw/zinc/88/75/84/554887584.db2.gz QGAHIFNIGRPQCC-ARNLJNQMSA-N 2 0 563.661 4.840 50 0 KJAARP CC[NH+]1CCN(C2CC[NH+](Cc3cc4cc5c(cc4n(Cc4cc6c(cc4Cl)OCO6)c3=O)CCC5)CC2)CC1 ZINC000102434495 554927531 /nfs/dbraw/zinc/92/75/31/554927531.db2.gz LQJYJHZVRPOWLC-UHFFFAOYSA-N 2 0 563.142 4.523 50 0 KJAARP CCN1CC[NH+](C2CCN(C(=O)[C@@H]3C[C@H](Sc4ccccn4)C[N@@H+]3Cc3ccc4ccccc4c3)CC2)CC1 ZINC000102695641 555011104 /nfs/dbraw/zinc/01/11/04/555011104.db2.gz YLCXWNFILJLTMJ-KYJUHHDHSA-N 2 0 543.781 4.599 50 0 KJAARP CCC[NH+]1CCC(N2C[C@@H]([NH2+]Cc3cccc(OCc4ccccc4)c3)C[C@H]2C(=O)NCCc2ccc3c(c2)OCO3)CC1 ZINC000102707858 1066226055 /nfs/dbraw/zinc/22/60/55/1066226055.db2.gz SWSLUTMOHHNZON-DITALETJSA-N 2 0 598.788 4.760 50 0 KJAARP C[NH+]1CCC(OC(=O)c2cc(-c3cc(C(=O)OC4CC[NH+](C)CC4)c4ccccc4n3)nc3ccccc32)CC1 ZINC000102829231 555078539 /nfs/dbraw/zinc/07/85/39/555078539.db2.gz ZHYYNZLAOOTRCR-UHFFFAOYSA-N 2 0 538.648 4.952 50 0 KJAARP CC1(C)[C@H]2C[NH+](C[C@H](O)COc3ccc(OC[C@H](O)C[N@H+]4C[C@@H]5C(C)(C)[C@@]56CC[C@]6(C)C4)cc3)C[C@@]3(C)CC[C@@]213 ZINC000104919950 1066395136 /nfs/dbraw/zinc/39/51/36/1066395136.db2.gz MOZWAVUNSVZKLI-NRWGUWPASA-N 2 0 552.800 4.682 50 0 KJAARP CN(CC[NH+]1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)C(=O)c1ccc(C[NH+]2CCC(C(N)=O)CC2)cc1 ZINC000113648937 562826673 /nfs/dbraw/zinc/82/66/73/562826673.db2.gz FYDWDCIFZSGNBU-UHFFFAOYSA-N 2 0 597.760 4.836 50 0 investigational KJAARP O=c1c2ccccc2n(C[C@@H](O)CN2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)c(=O)n1C[C@H](O)CN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000150519203 1066211304 /nfs/dbraw/zinc/21/13/04/1066211304.db2.gz DHKFPTJPVPQBFO-ACEXITHZSA-N 2 0 778.998 4.699 50 0 KJAARP O=c1c2ccccc2n(C[C@H](O)CN2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)c(=O)n1C[C@H](O)CN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000150519207 1066211211 /nfs/dbraw/zinc/21/12/11/1066211211.db2.gz DHKFPTJPVPQBFO-NCRNUEESSA-N 2 0 778.998 4.699 50 0 KJAARP O=c1c2ccccc2n(C[C@@H](O)CN2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)c(=O)n1C[C@@H](O)CN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000150519211 1066211348 /nfs/dbraw/zinc/21/13/48/1066211348.db2.gz DHKFPTJPVPQBFO-COCZKOEFSA-N 2 0 778.998 4.699 50 0 KJAARP O=c1c2ccccc2n(C[C@H](O)CN2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)c(=O)n1C[C@@H](O)CN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000150519215 1066211332 /nfs/dbraw/zinc/21/13/32/1066211332.db2.gz DHKFPTJPVPQBFO-HLFYWILQSA-N 2 0 778.998 4.699 50 0 KJAARP O=C(NCCC[NH+]1CCCCC1)[C@H]1[C@H](c2ccccc2)[C@H](C(=O)NCCC[NH+]2CCCCC2)[C@H]1c1ccccc1 ZINC000247351683 572241988 /nfs/dbraw/zinc/24/19/88/572241988.db2.gz CJOGTTSRUOLUTO-TVLXLKRTSA-N 2 0 544.784 4.784 50 0 KJAARP CCC[NH+]1CCN(C(=O)[C@H]2CCC[N@H+](Cc3nc4ccccc4n3-c3ccc(Br)cc3)C2)CC1 ZINC000247971536 572251121 /nfs/dbraw/zinc/25/11/21/572251121.db2.gz DJNJSTDJCQQFER-NRFANRHFSA-N 2 0 524.507 4.554 50 0 KJAARP CCC[NH+]1CCN(C(=O)[C@@H]2CCC[N@H+](Cc3nc4ccccc4n3-c3ccc(Br)cc3)C2)CC1 ZINC000247971538 572251218 /nfs/dbraw/zinc/25/12/18/572251218.db2.gz DJNJSTDJCQQFER-OAQYLSRUSA-N 2 0 524.507 4.554 50 0 KJAARP CC(C)[NH+]1CCN(C(=O)[C@H]2CCC[N@H+](Cc3nc4ccccc4n3-c3cccc(Br)c3)C2)CC1 ZINC000248004527 572251982 /nfs/dbraw/zinc/25/19/82/572251982.db2.gz PAQNJYXCJVTYNQ-NRFANRHFSA-N 2 0 524.507 4.553 50 0 KJAARP CC(C)[NH+]1CCN(C(=O)[C@@H]2CCC[N@H+](Cc3nc4ccccc4n3-c3cccc(Br)c3)C2)CC1 ZINC000248004539 572251960 /nfs/dbraw/zinc/25/19/60/572251960.db2.gz PAQNJYXCJVTYNQ-OAQYLSRUSA-N 2 0 524.507 4.553 50 0 KJAARP CCC[NH+]1CCN(C(=O)[C@H]2CCC[N@H+](Cc3nc4ccccc4n3-c3cccc(Br)c3)C2)CC1 ZINC000248012754 572252289 /nfs/dbraw/zinc/25/22/89/572252289.db2.gz RWOKSRQGVNUWSA-NRFANRHFSA-N 2 0 524.507 4.554 50 0 KJAARP CCC[NH+]1CCN(C(=O)[C@@H]2CCC[N@H+](Cc3nc4ccccc4n3-c3cccc(Br)c3)C2)CC1 ZINC000248012757 572252192 /nfs/dbraw/zinc/25/21/92/572252192.db2.gz RWOKSRQGVNUWSA-OAQYLSRUSA-N 2 0 524.507 4.554 50 0 KJAARP CC(C)[NH+]1CCN(C(=O)[C@H]2CCC[N@H+](Cc3nc4ccccc4n3-c3ccc(Br)cc3)C2)CC1 ZINC000248031636 572252783 /nfs/dbraw/zinc/25/27/83/572252783.db2.gz XUHHORISVOJBIC-NRFANRHFSA-N 2 0 524.507 4.553 50 0 KJAARP CC(C)[NH+]1CCN(C(=O)[C@@H]2CCC[N@H+](Cc3nc4ccccc4n3-c3ccc(Br)cc3)C2)CC1 ZINC000248031642 572252794 /nfs/dbraw/zinc/25/27/94/572252794.db2.gz XUHHORISVOJBIC-OAQYLSRUSA-N 2 0 524.507 4.553 50 0 KJAARP CCCC[NH+]1CCN(C(=O)[C@H]2CCC[N@H+](Cc3nc4ccccc4n3Cc3ccc(Cl)cc3)C2)CC1 ZINC000248214644 572256765 /nfs/dbraw/zinc/25/67/65/572256765.db2.gz FSFZYRLJOWHJBY-DEOSSOPVSA-N 2 0 508.110 4.894 50 0 KJAARP CCCC[NH+]1CCN(C(=O)[C@@H]2CCC[N@H+](Cc3nc4ccccc4n3Cc3ccc(Cl)cc3)C2)CC1 ZINC000248214645 572256800 /nfs/dbraw/zinc/25/68/00/572256800.db2.gz FSFZYRLJOWHJBY-XMMPIXPASA-N 2 0 508.110 4.894 50 0 KJAARP CCCC[NH+]1CCN(C(=O)[C@@H]2CCC[N@H+](Cc3nc4ccccc4n3-c3cccc(Br)c3)C2)CC1 ZINC000248215421 572256689 /nfs/dbraw/zinc/25/66/89/572256689.db2.gz GBCVQKOJAYDMIM-JOCHJYFZSA-N 2 0 538.534 4.944 50 0 KJAARP CCCC[NH+]1CCN(C(=O)[C@H]2CCC[N@H+](Cc3nc4ccccc4n3-c3cccc(Br)c3)C2)CC1 ZINC000248215425 572256775 /nfs/dbraw/zinc/25/67/75/572256775.db2.gz GBCVQKOJAYDMIM-QFIPXVFZSA-N 2 0 538.534 4.944 50 0 KJAARP CCCC[NH+]1CCN(C(=O)[C@@H]2CCC[N@H+](Cc3nc4ccccc4n3-c3ccc(Br)cc3)C2)CC1 ZINC000248226395 572256702 /nfs/dbraw/zinc/25/67/02/572256702.db2.gz JJTASMZJJPRATA-JOCHJYFZSA-N 2 0 538.534 4.944 50 0 KJAARP CCCC[NH+]1CCN(C(=O)[C@H]2CCC[N@H+](Cc3nc4ccccc4n3-c3ccc(Br)cc3)C2)CC1 ZINC000248226398 572256780 /nfs/dbraw/zinc/25/67/80/572256780.db2.gz JJTASMZJJPRATA-QFIPXVFZSA-N 2 0 538.534 4.944 50 0 KJAARP CC1(C)[C@@H]2CC[C@@]1(C)C[NH+](C[C@H](O)COc1ccc(OC[C@@H](O)C[N@@H+]3C[C@@H]4CC[C@](C)(C3)C4(C)C)cc1)C2 ZINC000248337562 572258266 /nfs/dbraw/zinc/25/82/66/572258266.db2.gz QGHVACNSTKVODF-JZORGBIPSA-N 2 0 528.778 4.682 50 0 KJAARP CC1(C)[C@H]2CC[C@]1(C)C[N@H+](C[C@H](O)COc1ccc(OC[C@H](O)C[NH+]3C[C@H]4CC[C@@](C)(C3)C4(C)C)cc1)C2 ZINC000248337566 572258329 /nfs/dbraw/zinc/25/83/29/572258329.db2.gz QGHVACNSTKVODF-WGCYCPRVSA-N 2 0 528.778 4.682 50 0 KJAARP C[N@H+](CCNC(=O)CCC[C@@H]1[C@H]2CCC[NH+]3CCC[C@@H](CN1C(=O)c1ccccc1)[C@@H]23)C1CCCCC1 ZINC000257180821 1066478681 /nfs/dbraw/zinc/47/86/81/1066478681.db2.gz DWEWXNJNRODFMM-UKRRFPHRSA-N 2 0 508.751 4.553 50 0 KJAARP O=C(CCC[C@@H]1[C@H]2CCC[N@@H+]3CCC[C@@H](CN1C(=O)c1ccccc1)[C@@H]23)NC1CC[NH+](Cc2ccccc2)CC1 ZINC000257182562 1066478658 /nfs/dbraw/zinc/47/86/58/1066478658.db2.gz GREZRHBSQACBPX-VVHQHVLRSA-N 2 0 542.768 4.953 50 0 KJAARP O=C(CCC[C@@H]1[C@H]2CCC[N@@H+]3CCC[C@@H](CN1C(=O)c1ccccc1)[C@@H]23)NCCC[NH+]1CCc2ccccc2C1 ZINC000257185556 1066374677 /nfs/dbraw/zinc/37/46/77/1066374677.db2.gz JPTBLGFPVIDPFR-HYVPQZRVSA-N 2 0 542.768 4.737 50 0 KJAARP O=C(CCC[C@@H]1[C@H]2CCC[N@@H+]3CCC[C@@H](C[NH+]1Cc1cccnc1)[C@@H]23)NC1CC[NH+](Cc2ccccc2)CC1 ZINC000257187735 1066374458 /nfs/dbraw/zinc/37/44/58/1066374458.db2.gz MATOWGQKOULHBG-VVHQHVLRSA-N 3 0 529.773 4.708 50 0 KJAARP COc1ccccc1OCCNC(=O)CCC[C@@H]1[C@H]2CCC[N@@H+]3CCC[C@@H](C[NH+]1Cc1ccccc1)[C@@H]23 ZINC000257188161 1066374197 /nfs/dbraw/zinc/37/41/97/1066374197.db2.gz MLUZSHSENMRSIY-QUULSXEQSA-N 2 0 505.703 4.736 50 0 KJAARP O=C(CCC[C@@H]1[C@H]2CCC[N@@H+]3CCC[C@@H](CN1C(=O)c1ccccc1)[C@@H]23)NCCC[NH+]1CCCCCC1 ZINC000257188320 1066479909 /nfs/dbraw/zinc/47/99/09/1066479909.db2.gz MONPUSOTLQLLJY-CIXDGQAGSA-N 2 0 508.751 4.554 50 0 KJAARP Cc1nn(C)c(C)c1CCN(C)C(=O)CCC[C@@H]1[C@H]2CCC[N@@H+]3CCC[C@@H](C[NH+]1Cc1ccccc1)[C@@H]23 ZINC000257192432 1066374856 /nfs/dbraw/zinc/37/48/56/1066374856.db2.gz QQBLNKYKRWEYFA-RJPUKIMISA-N 2 0 505.751 4.583 50 0 KJAARP COc1ccc(OC)c(CNC(=O)CCC[C@@H]2[C@H]3CCC[N@@H+]4CCC[C@@H](C[NH+]2Cc2ccccc2)[C@@H]34)c1 ZINC000257193011 1066374768 /nfs/dbraw/zinc/37/47/68/1066374768.db2.gz REEVSYKYEHAARF-DENCJKEESA-N 2 0 505.703 4.865 50 0 KJAARP O=C(CCC[C@@H]1[C@H]2CCC[N@@H+]3CCC[C@@H](CN1C(=O)c1ccccc1)[C@@H]23)N1CC[NH+](C2CCCCC2)CC1 ZINC000257197216 1066375070 /nfs/dbraw/zinc/37/50/70/1066375070.db2.gz ZRBHCMMCLJHMDX-RJPUKIMISA-N 2 0 520.762 4.649 50 0 KJAARP COC(=O)CC[C@H]1C[N@H+](CCc2ccccc2)CC[C@H]1N1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000299761101 572134733 /nfs/dbraw/zinc/13/47/33/572134733.db2.gz UVBAUOGHDZIUAE-JYFHCDHNSA-N 2 0 503.609 4.714 50 0 KJAARP CCC[NH+]1CCC(N2C[C@@H]([NH2+]CCC3=C(C)CCCC3(C)C)C[C@H]2C(=O)NCCc2ccc3c(c2)OCO3)CC1 ZINC000299777495 1066465615 /nfs/dbraw/zinc/46/56/15/1066465615.db2.gz DQPNZWPGEFURBJ-WNJJXGMVSA-N 2 0 552.804 4.898 50 0 KJAARP CCC[NH+]1CCC(N2C[C@@H]([NH2+]Cc3ccc4c(c3)c3ccccc3n4CC)C[C@H]2C(=O)NC(C)C)CC1 ZINC000299786664 1066465431 /nfs/dbraw/zinc/46/54/31/1066465431.db2.gz NUPNJWCLDJYWMP-NGQVCNFZSA-N 2 0 503.735 4.746 50 0 KJAARP CC1(C)[C@H]2C[NH+](C[C@@H](O)COc3ccc(OC[C@@H](O)C[N@H+]4C[C@@H]5C(C)(C)[C@@]56CC[C@]6(C)C4)cc3)C[C@]3(C)CC[C@@]213 ZINC000828588530 1066504802 /nfs/dbraw/zinc/50/48/02/1066504802.db2.gz MOZWAVUNSVZKLI-RPWHKCRPSA-N 2 0 552.800 4.682 50 0 KJAARP