smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCc1ccc(S(=O)(=O)Nc2cc(C(=O)N3CCC[N@H+](C)CC3)ccc2N2CC[NH2+]CC2)cc1 ZINC000033033607 521412969 /nfs/dbraw/zinc/41/29/69/521412969.db2.gz JZZFUGRLGQUSEG-UHFFFAOYSA-N 2 0 499.681 2.627 50 0 JFAARP C[C@H]1CCCC[N@@H+]1CCN(CCC(=O)N1CC[NH2+]CC1)C(=O)c1cccc(Br)c1 ZINC000035422041 569692464 /nfs/dbraw/zinc/69/24/64/569692464.db2.gz RKFPNXXKTIOUCX-SFHVURJKSA-N 2 0 465.436 2.588 50 0 JFAARP C[C@@H]1CCCC[N@@H+]1CCN(CCC(=O)N1CC[NH2+]CC1)C(=O)c1ccc(C(F)(F)F)cc1 ZINC000035422044 569692586 /nfs/dbraw/zinc/69/25/86/569692586.db2.gz WTLHNXUMMDHEFL-GOSISDBHSA-N 2 0 454.537 2.844 50 0 JFAARP COc1cc(C[NH2+]Cc2ccc(C)c(F)c2F)ccc1OC[C@H](O)C[NH+]1CCC(O)CC1 ZINC000012764279 195112843 /nfs/dbraw/zinc/11/28/43/195112843.db2.gz KFEQBNOQJRJXBJ-HXUWFJFHSA-N 2 0 450.526 2.768 50 0 JFAARP CC(C)Cc1ccc(S(=O)(=O)N(CCC(=O)N2CC[NH2+]CC2)CC[N@@H+]2CCCC[C@@H]2C)cc1 ZINC000045945289 519441254 /nfs/dbraw/zinc/44/12/54/519441254.db2.gz DSEVZZBWMQNRQK-QFIPXVFZSA-N 2 0 478.703 2.572 50 0 JFAARP COCCC[N@H+](CCNC(=O)c1sc2ncnc(N3CC[NH+](C)CC3)c2c1C)Cc1ccco1 ZINC000033266114 523240703 /nfs/dbraw/zinc/24/07/03/523240703.db2.gz HBAKTCVQAKCKGQ-UHFFFAOYSA-N 2 0 486.642 2.613 50 0 JFAARP Cc1ccc(C)c(N2CC[NH+](CCCNC(=O)CCc3nc(C4=CC[N@H+](C)CC4)no3)CC2)c1 ZINC000033069175 524126060 /nfs/dbraw/zinc/12/60/60/524126060.db2.gz KHIYDRYYBAGFHE-UHFFFAOYSA-N 2 0 466.630 2.666 50 0 JFAARP C[NH+](C)CCCNC(=O)CC[C@H]1C[N@H+](Cc2ccc(Cl)cc2)CC[C@H]1N1CCOCC1 ZINC000012042196 555894738 /nfs/dbraw/zinc/89/47/38/555894738.db2.gz UEYDFSGQQCQAGF-JTHBVZDNSA-N 2 0 451.055 2.711 50 0 JFAARP O=C1C[C@@H]([NH2+]CCCCCCC[NH2+][C@H]2CC(=O)N(c3ccccc3)C2=O)C(=O)N1c1ccccc1 ZINC000012342372 555955235 /nfs/dbraw/zinc/95/52/35/555955235.db2.gz RGLJLKSNXYEGNC-ZRZAMGCNSA-N 2 0 476.577 2.780 50 0 JFAARP C[NH+]1CCN(C[C@H]2C[C@@H](C(=O)NCCc3c[nH]cn3)C[N@H+](Cc3ccc4ccccc4c3)C2)CC1 ZINC000023354132 556048615 /nfs/dbraw/zinc/04/86/15/556048615.db2.gz HVMDTLBKVCINFI-ZEQKJWHPSA-N 2 0 474.653 2.607 50 0 JFAARP CC(C)c1ccc(S(=O)(=O)N(CCC(=O)N2CC[NH2+]CC2)CC[NH+]2[C@H](C)CCC[C@H]2C)cc1 ZINC000045945535 519838438 /nfs/dbraw/zinc/83/84/38/519838438.db2.gz UGWRISMCFWRNHT-FGZHOGPDSA-N 2 0 478.703 2.886 50 0 JFAARP CC(C)c1ccc(S(=O)(=O)N(CCC(=O)N2CC[NH2+]CC2)CC[N@H+]2[C@H](C)CCC[C@@H]2C)cc1 ZINC000045945529 519838497 /nfs/dbraw/zinc/83/84/97/519838497.db2.gz UGWRISMCFWRNHT-SZPZYZBQSA-N 2 0 478.703 2.886 50 0 JFAARP CC(C)c1ccc(S(=O)(=O)N(CCC(=O)N2CC[NH2+]CC2)CC[N@H+]2C[C@H](C)C[C@H](C)C2)cc1 ZINC000045945445 519838510 /nfs/dbraw/zinc/83/85/10/519838510.db2.gz SKJWQUXIYQUAJL-SZPZYZBQSA-N 2 0 478.703 2.601 50 0 JFAARP CCN(CC[NH+](C)C)C(=O)c1ccc(N2CC[NH2+]CC2)c(NS(=O)(=O)c2cc(C)ccc2C)c1 ZINC000033033207 521042443 /nfs/dbraw/zinc/04/24/43/521042443.db2.gz LZCOCSNAZQRQTR-UHFFFAOYSA-N 2 0 487.670 2.538 50 0 JFAARP O=C(NCCN1CCOCC1)c1ccc(N2CCC([NH2+]C[C@@H]3CCC[N@@H+]4CCCC[C@H]34)CC2)cc1 ZINC000011967933 555872557 /nfs/dbraw/zinc/87/25/57/555872557.db2.gz RBIIPWUBSGUKDH-RPLLCQBOSA-N 2 0 483.701 2.572 50 0 JFAARP C[NH+]1CCN(CCNC(=O)c2ccc(OC3CC[NH+](CCc4ccccc4)CC3)cc2)CC1 ZINC000019224774 556335914 /nfs/dbraw/zinc/33/59/14/556335914.db2.gz BWEDBXHFKZLBJN-UHFFFAOYSA-N 2 0 450.627 2.750 50 0 JFAARP COc1cccc(C(=O)N(CCC(=O)N2CC[NH2+]CC2)C2CC[NH+](Cc3ccccc3)CC2)c1 ZINC000035421914 569692389 /nfs/dbraw/zinc/69/23/89/569692389.db2.gz PQHSOBVWTTXBHU-UHFFFAOYSA-N 2 0 464.610 2.624 50 0 JFAARP O=C(CCN(CCC[NH+]1CCCCC1)C(=O)c1ccc(Br)cc1)N1CC[NH2+]CC1 ZINC000035422001 569692423 /nfs/dbraw/zinc/69/24/23/569692423.db2.gz VNWVGDZUGCJDPN-UHFFFAOYSA-N 2 0 465.436 2.589 50 0 JFAARP CCN(CC[NH+](C)C)C(=O)c1ccc(N2CC[NH2+]CC2)c(NS(=O)(=O)c2ccc(C)c(C)c2)c1 ZINC000033033353 521042723 /nfs/dbraw/zinc/04/27/23/521042723.db2.gz DKTLCNMEFSGJGL-UHFFFAOYSA-N 2 0 487.670 2.538 50 0 JFAARP COC(=O)c1c(OCC[NH+]2CCCCC2)cc(=O)n2c1CC[N@H+](Cc1ccc(C)s1)CC2 ZINC000014879331 521778635 /nfs/dbraw/zinc/77/86/35/521778635.db2.gz DJHXWRSNJXMJOW-UHFFFAOYSA-N 2 0 459.612 2.928 50 0 JFAARP Cc1cc(C)c(S(=O)(=O)N(CCC(=O)N2CC[NH2+]CC2)CC[N@H+]2[C@H](C)CCC[C@@H]2C)cc1C ZINC000045945553 524314056 /nfs/dbraw/zinc/31/40/56/524314056.db2.gz MAMUURZQARGRPT-ZRZAMGCNSA-N 2 0 478.703 2.687 50 0 JFAARP COC[C@@H](C)[NH2+]CC(=O)Nc1ccc(Oc2ccc(NC(=O)C[NH2+][C@H](C)COC)cc2)cc1 ZINC000009562588 555363791 /nfs/dbraw/zinc/36/37/91/555363791.db2.gz JAZXMRIBLKFDDL-QZTJIDSGSA-N 2 0 458.559 2.605 50 0 JFAARP O=C1C[C@@H]([NH2+]Cc2ccccc2)C(=O)N1c1ccc(N2C(=O)C[C@@H]([NH2+]Cc3ccccc3)C2=O)cc1 ZINC000013388233 555393857 /nfs/dbraw/zinc/39/38/57/555393857.db2.gz UQGODVHVKHPRJX-DNQXCXABSA-N 2 0 482.540 2.530 50 0 JFAARP C[N@@H+]1CCC[C@@H](C(=O)NCCc2nnc3n2CC[NH+](Cc2ccc(-c4ccco4)cc2)CC3)C1 ZINC000012132378 555911897 /nfs/dbraw/zinc/91/18/97/555911897.db2.gz UQDIKKAFGYDFSG-JOCHJYFZSA-N 2 0 462.598 2.597 50 0 JFAARP CC[NH+]1CCN(CCCNC(=O)C2CC[NH+](Cc3cn(C)c4ccc(OC)cc34)CC2)CC1 ZINC000035562267 569704828 /nfs/dbraw/zinc/70/48/28/569704828.db2.gz QMRLATRQFRGMJU-UHFFFAOYSA-N 2 0 455.647 2.543 50 0 JFAARP O=c1cc(CN2CC[NH+](C3CCCCC3)CC2)nc(N2CC[NH+](Cc3ccccc3)CC2)[nH]1 ZINC000035926857 569730002 /nfs/dbraw/zinc/73/00/02/569730002.db2.gz RPDYZYJOWMPPRS-UHFFFAOYSA-N 2 0 450.631 2.542 50 0 JFAARP Cc1cc(C)c(S(=O)(=O)N(CCC(=O)N2CC[NH2+]CC2)CC[NH+]2[C@H](C)CCC[C@H]2C)cc1C ZINC000105852066 569853524 /nfs/dbraw/zinc/85/35/24/569853524.db2.gz MAMUURZQARGRPT-DHIUTWEWSA-N 2 0 478.703 2.687 50 0 JFAARP COc1cc(C[NH2+]Cc2ccc(C)c(F)c2F)ccc1OC[C@@H](O)C[NH+]1CCC(O)CC1 ZINC000012764274 195112803 /nfs/dbraw/zinc/11/28/03/195112803.db2.gz KFEQBNOQJRJXBJ-FQEVSTJZSA-N 2 0 450.526 2.768 50 0 JFAARP CCN(CC[NH+](C)C)C(=O)c1ccc(N2CC[NH2+]CC2)c(NS(=O)(=O)c2ccc(Cl)cc2)c1 ZINC000033033087 521043691 /nfs/dbraw/zinc/04/36/91/521043691.db2.gz WKDDFPFJTVEOBC-UHFFFAOYSA-N 2 0 494.061 2.574 50 0 JFAARP COc1ccc(C[N@H+]2C[C@H](C(=O)NCCC[NH+](C)C)C[C@H](COc3cccnc3)C2)cc1OC ZINC000014749953 524041873 /nfs/dbraw/zinc/04/18/73/524041873.db2.gz LPJKHVJHWAWFQK-FCHUYYIVSA-N 2 0 470.614 2.684 50 0 JFAARP Cc1ccc(OC[C@H]2C[C@@H](C(=O)NCC[C@@H]3CCC[N@H+]3C)C[NH+](Cc3ccncc3)C2)cn1 ZINC000014741516 525438461 /nfs/dbraw/zinc/43/84/61/525438461.db2.gz YEAHSTFNVQWRIJ-VXNXHJTFSA-N 2 0 451.615 2.903 50 0 JFAARP Cc1ccc(OC[C@H]2C[C@@H](C(=O)NCC[C@H]3CCC[N@H+]3C)C[NH+](Cc3ccncc3)C2)cn1 ZINC000014741515 525440067 /nfs/dbraw/zinc/44/00/67/525440067.db2.gz YEAHSTFNVQWRIJ-RBZQAINGSA-N 2 0 451.615 2.903 50 0 JFAARP O[C@H](C[NH2+]CCc1ccccc1)COc1ccc(OC[C@H](O)C[NH2+]CCc2ccccc2)cc1 ZINC000009428064 555193616 /nfs/dbraw/zinc/19/36/16/555193616.db2.gz GGHVOBZSGLNUTN-CLJLJLNGSA-N 2 0 464.606 2.831 50 0 JFAARP Cc1nn(C)cc1C[NH+]1CCC2(CC1)C(=O)N(CCC[NH+](C)C)C(=O)N2CCc1ccccc1 ZINC000014537969 555827704 /nfs/dbraw/zinc/82/77/04/555827704.db2.gz ZIFCSUKLGQQYPW-UHFFFAOYSA-N 2 0 466.630 2.522 50 0 JFAARP CC(C)c1ccc(S(=O)(=O)Nc2cc(C(=O)N3CCC[N@H+](C)CC3)ccc2N2CC[NH2+]CC2)cc1 ZINC000033033373 519838787 /nfs/dbraw/zinc/83/87/87/519838787.db2.gz WAPOUYBKYKNLES-UHFFFAOYSA-N 2 0 499.681 2.798 50 0 JFAARP CCC[NH+]1CCC(N2C[C@H]([NH2+]Cc3ccc(C(F)(F)F)cc3)C[C@H]2C(=O)NCCOC)CC1 ZINC000020118222 555654807 /nfs/dbraw/zinc/65/48/07/555654807.db2.gz GNIDMYWDIFRJSC-IRLDBZIGSA-N 2 0 470.580 2.875 50 0 JFAARP Cc1cc(N2CC[NH+](C)CC2)nc2ccc(NC(=O)CCC(=O)NCCC[NH+]3CCCC3)cc12 ZINC000020136285 555660416 /nfs/dbraw/zinc/66/04/16/555660416.db2.gz NPSJRBYKNCPVBL-UHFFFAOYSA-N 2 0 466.630 2.616 50 0 JFAARP COc1ccc(OC)c(-c2ccc(C(=O)N(C)C3CC[NH+](C)CC3)c(N3CC[NH+](C)CC3)n2)c1 ZINC000012098858 555906003 /nfs/dbraw/zinc/90/60/03/555906003.db2.gz OSDCBBSCOWRXQN-UHFFFAOYSA-N 2 0 467.614 2.684 50 0 JFAARP C[NH+](C)CCCNC(=O)[C@@H]1C[C@H](CN2CC[NH+](C)CC2)C[N@H+](Cc2ccc3ccccc3c2)C1 ZINC000023352445 556048201 /nfs/dbraw/zinc/04/82/01/556048201.db2.gz RWFZOUREWUCCDH-SHQCIBLASA-N 3 0 465.686 2.593 50 0 JFAARP COc1cc2c(cc1OCCC[NH+](C)C)nc(N1CCC[N@H+](C)CC1)nc2NC1CC[NH+](C)CC1 ZINC000036382580 563128124 /nfs/dbraw/zinc/12/81/24/563128124.db2.gz XIVUGRBSBIXXJE-UHFFFAOYSA-N 3 0 485.677 2.617 50 0 in-vitro JFAARP CCC[NH+]1CCN(CCCNC(=O)C2CC[NH+](Cc3cn(C)c4ccc(OC)cc34)CC2)CC1 ZINC000035562270 569704844 /nfs/dbraw/zinc/70/48/44/569704844.db2.gz HSGICIPHUGBHJU-UHFFFAOYSA-N 2 0 469.674 2.933 50 0 JFAARP CC[NH+]1CCN(c2cc(C(F)(F)F)nc(SCc3ccc(C(=O)NCC[NH+](C)C)o3)n2)CC1 ZINC000096211167 569738277 /nfs/dbraw/zinc/73/82/77/569738277.db2.gz BATGAHLVHFARAF-UHFFFAOYSA-N 2 0 486.564 2.814 50 0 JFAARP CC[NH+]1CCN(c2cc(C(C)C)nc(SCc3ccc(C(=O)NCC[NH+](C)C)o3)n2)CC1 ZINC000096211520 569738416 /nfs/dbraw/zinc/73/84/16/569738416.db2.gz LGJLWVSMHBZENP-UHFFFAOYSA-N 2 0 460.648 2.919 50 0 JFAARP O=C1C[C@@H]([NH2+]CCCCCCC[NH2+][C@@H]2CC(=O)N(c3ccccc3)C2=O)C(=O)N1c1ccccc1 ZINC000100163848 569754327 /nfs/dbraw/zinc/75/43/27/569754327.db2.gz RGLJLKSNXYEGNC-DHIUTWEWSA-N 2 0 476.577 2.780 50 0 JFAARP CC[NH+]1CCN(CCCNC(=O)c2cnn(-c3ccc(C)c(C)c3)c2C2CC[NH2+]CC2)CC1 ZINC000021231901 195291808 /nfs/dbraw/zinc/29/18/08/195291808.db2.gz HCDQNSQNRWIGKG-UHFFFAOYSA-N 2 0 452.647 2.714 50 0 JFAARP CCCOc1ccc(N2C(=O)C[C@H]([NH2+]CCCN3CC[NH+](Cc4ccccc4)CC3)C2=O)cc1 ZINC000022807437 520386107 /nfs/dbraw/zinc/38/61/07/520386107.db2.gz PRGMZPRTYSDCJM-VWLOTQADSA-N 2 0 464.610 2.905 50 0 JFAARP CCn1nc(C(=O)N2CCC[N@H+](C)CC2)c2c1CC[C@@H]([NH2+]CC1(c3ccccc3)CCOCC1)C2 ZINC000014742756 523611240 /nfs/dbraw/zinc/61/12/40/523611240.db2.gz DZRLJZATHLEUCY-HSZRJFAPSA-N 2 0 479.669 2.876 50 0 JFAARP O=C(CCN(CCC[NH+]1CCCCC1)C(=O)c1cccc(Br)c1)N1CC[NH2+]CC1 ZINC000045966907 526474468 /nfs/dbraw/zinc/47/44/68/526474468.db2.gz KRYAGLABXGIUGE-UHFFFAOYSA-N 2 0 465.436 2.589 50 0 JFAARP O[C@@H](C[NH2+]CCc1ccccc1)COc1ccc(OC[C@@H](O)C[NH2+]CCc2ccccc2)cc1 ZINC000009090445 554891145 /nfs/dbraw/zinc/89/11/45/554891145.db2.gz GGHVOBZSGLNUTN-UIOOFZCWSA-N 2 0 464.606 2.831 50 0 JFAARP COc1ccc(C[N@H+]2C[C@H](C(=O)Nc3ccc(F)cc3)C[C@H](C(=O)NCC[NH+](C)C)C2)cc1OC ZINC000014536601 555825701 /nfs/dbraw/zinc/82/57/01/555825701.db2.gz KKNOHDZFRMARAG-VQTJNVASSA-N 2 0 486.588 2.598 50 0 JFAARP O=C(C[NH2+]C[C@H]1CCCO1)Nc1ccc(Oc2ccc(NC(=O)C[NH2+]C[C@@H]3CCCO3)cc2)cc1 ZINC000017778820 556266254 /nfs/dbraw/zinc/26/62/54/556266254.db2.gz HEYXRNRBXHSXGH-PSWAGMNNSA-N 2 0 482.581 2.893 50 0 JFAARP Cn1c2c(C(=O)N3CC[NH+](C4CCCCC4)CC3)cnn2c(=O)c2c1CC[N@H+](Cc1ccccc1)C2 ZINC000064836047 569636702 /nfs/dbraw/zinc/63/67/02/569636702.db2.gz IPNFFVARQXNGDI-UHFFFAOYSA-N 2 0 488.636 2.682 50 0 JFAARP C[C@@H]1CCCC[N@@H+]1CCN(CCC(=O)N1CC[NH2+]CC1)C(=O)c1ccc(Br)cc1 ZINC000035422020 569692499 /nfs/dbraw/zinc/69/24/99/569692499.db2.gz RKGWUFYVZRIQTM-GOSISDBHSA-N 2 0 465.436 2.588 50 0 JFAARP CC[NH+]1CCN(CCCNC(=O)c2cnn(-c3ccccc3Cl)c2C2CC[NH2+]CC2)CC1 ZINC000021231927 195291819 /nfs/dbraw/zinc/29/18/19/195291819.db2.gz HWLXYCNXJFLPAV-UHFFFAOYSA-N 2 0 459.038 2.750 50 0 JFAARP C[NH+](C)CCNC(=O)[C@H]1C[C@@H](C(=O)Nc2ccc3c(c2)CCC3)C[N@H+](CCc2ccccc2)C1 ZINC000014754021 521781686 /nfs/dbraw/zinc/78/16/86/521781686.db2.gz GBLLSRCUHHJTJW-LOSJGSFVSA-N 2 0 462.638 2.972 50 0 JFAARP C[NH+](C)CCCNC(=O)[C@@H]1C[C@H](CN2CCOCC2)C[N@H+](Cc2ccc3ccccc3c2)C1 ZINC000014746785 524056455 /nfs/dbraw/zinc/05/64/55/524056455.db2.gz ICWKVWWPRSBYJQ-ZEQKJWHPSA-N 2 0 452.643 2.678 50 0 JFAARP Cc1cc(C)c(S(=O)(=O)N(CCC(=O)N2CC[NH2+]CC2)CC[NH+]2[C@@H](C)CCC[C@@H]2C)cc1C ZINC000045945556 524314952 /nfs/dbraw/zinc/31/49/52/524314952.db2.gz MAMUURZQARGRPT-GOTSBHOMSA-N 2 0 478.703 2.687 50 0 JFAARP Cc1c(C(=O)NCCC[N@@H+]2CCc3ccccc3C2)sc2ncnc(N3CC[NH+](C)CC3)c12 ZINC000033048258 525610647 /nfs/dbraw/zinc/61/06/47/525610647.db2.gz CJFWTPGYTBJOKE-UHFFFAOYSA-N 2 0 464.639 2.930 50 0 JFAARP O=C(C[NH2+]C[C@H]1CCCO1)Nc1ccc(Oc2ccc(NC(=O)C[NH2+]C[C@H]3CCCO3)cc2)cc1 ZINC000012492872 526882409 /nfs/dbraw/zinc/88/24/09/526882409.db2.gz HEYXRNRBXHSXGH-DNQXCXABSA-N 2 0 482.581 2.893 50 0 JFAARP COc1cc(C[NH+]2CCC3(CC2)C(=O)N(CC[NH+](C)C)C(=O)N3CCC(C)C)cc(OC)c1OC ZINC000014530516 555817364 /nfs/dbraw/zinc/81/73/64/555817364.db2.gz MBSKCFHMUUBJJY-UHFFFAOYSA-N 2 0 490.645 2.919 50 0 JFAARP O=c1cc(CN2CC[NH+](Cc3ccccc3)CC2)nc(N2CCC[N@H+](Cc3cccs3)CC2)[nH]1 ZINC000035926920 569730059 /nfs/dbraw/zinc/73/00/59/569730059.db2.gz NFNZQPAQCJWXCI-UHFFFAOYSA-N 2 0 478.666 2.862 50 0 JFAARP CC(C)c1ccc(S(=O)(=O)NC(=[NH2+])NCCC[NH+]2CCN(c3ccc(F)cc3)CC2)cc1 ZINC000020857154 195231896 /nfs/dbraw/zinc/23/18/96/195231896.db2.gz IRLFFEAUYOGVBK-UHFFFAOYSA-N 2 0 461.607 2.964 50 0 JFAARP C[NH+](C)CCNC(=O)[C@H]1C[C@@H](C(=O)Nc2ccc3c(c2)CCC3)C[N@H+](Cc2ccc(O)cc2)C1 ZINC000014748612 521781020 /nfs/dbraw/zinc/78/10/20/521781020.db2.gz SESBURZBCYVKAI-XZOQPEGZSA-N 2 0 464.610 2.636 50 0 JFAARP Cc1cccc(N2CC[N@@H+](CCCNC(=O)CCc3nc(C4=CC[NH+](C)CC4)no3)C[C@@H]2C)c1 ZINC000033069177 524554719 /nfs/dbraw/zinc/55/47/19/524554719.db2.gz RMWOKIFJYZEFGJ-NRFANRHFSA-N 2 0 466.630 2.747 50 0 JFAARP O=C(C[NH2+]C[C@@H]1CCCO1)Nc1ccc(Oc2ccc(NC(=O)C[NH2+]C[C@@H]3CCCO3)cc2)cc1 ZINC000012492849 526882737 /nfs/dbraw/zinc/88/27/37/526882737.db2.gz HEYXRNRBXHSXGH-ZEQRLZLVSA-N 2 0 482.581 2.893 50 0 JFAARP CCC[NH+]1CCN(CCCNC(=S)Nc2ccc3nc(N4CC[NH+](C)CC4)cc(C)c3c2)CC1 ZINC000020153879 555673351 /nfs/dbraw/zinc/67/33/51/555673351.db2.gz UKRYIGDGTKSMFG-UHFFFAOYSA-N 2 0 483.730 2.999 50 0 JFAARP CCOc1ccc(C(=O)N(CC(=O)N2CC[NH2+]CC2)C2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000015864144 556038893 /nfs/dbraw/zinc/03/88/93/556038893.db2.gz NVXDUBZIQXUOQE-UHFFFAOYSA-N 2 0 464.610 2.624 50 0 JFAARP CCn1c2c(C(=O)NCC[NH+]3CCCCCC3)cnn2c(=O)c2c1CC[N@H+](Cc1ccccc1)C2 ZINC000064835979 569636770 /nfs/dbraw/zinc/63/67/70/569636770.db2.gz QDNDJHWZIWSGRW-UHFFFAOYSA-N 2 0 476.625 2.680 50 0 JFAARP O=C(NCCC[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1)N1CCC(C[NH+]2CCOCC2)CC1 ZINC000089779530 569719808 /nfs/dbraw/zinc/71/98/08/569719808.db2.gz NHUUHPLJVCYUNQ-UHFFFAOYSA-N 2 0 497.606 2.971 50 0 JFAARP C[NH+]1CCN([C@@H]2CC[N@H+](Cc3ccccc3)C[C@@H]2CCC(=O)NCc2ccc3c(c2)OCO3)CC1 ZINC000020991925 195262479 /nfs/dbraw/zinc/26/24/79/195262479.db2.gz LONQNSNRCNYUFY-LOSJGSFVSA-N 2 0 478.637 2.950 50 0 JFAARP COc1ccc(CCN2C(=O)N(CC[NH+](C)C)C(=O)C23CC[NH+](Cc2cccc(O)c2)CC3)cc1 ZINC000014744610 523945318 /nfs/dbraw/zinc/94/53/18/523945318.db2.gz UCQXQSSDSZWJIR-UHFFFAOYSA-N 2 0 480.609 2.804 50 0 JFAARP Cc1c(C(=O)NCCC[NH+]2CCN(c3ccccc3)CC2)sc2ncnc(N3CC[NH+](C)CC3)c12 ZINC000033048291 525610058 /nfs/dbraw/zinc/61/00/58/525610058.db2.gz ADMPIEQKSLVJNN-UHFFFAOYSA-N 2 0 493.681 2.694 50 0 JFAARP O[C@H](C[NH2+]CCc1ccccc1)COc1ccc(OC[C@@H](O)C[NH2+]CCc2ccccc2)cc1 ZINC000009090444 554891183 /nfs/dbraw/zinc/89/11/83/554891183.db2.gz GGHVOBZSGLNUTN-WMPKNSHKSA-N 2 0 464.606 2.831 50 0 JFAARP COC[C@@H](C)[NH2+]CC(=O)Nc1ccc(Oc2ccc(NC(=O)C[NH2+][C@@H](C)COC)cc2)cc1 ZINC000009562586 555363708 /nfs/dbraw/zinc/36/37/08/555363708.db2.gz JAZXMRIBLKFDDL-HDICACEKSA-N 2 0 458.559 2.605 50 0 JFAARP CC[NH+]1CCN(CCCNC(=S)Nc2ccc3nc(N4CC[NH+](C)CC4)cc(C)c3c2)CC1 ZINC000020153803 555673369 /nfs/dbraw/zinc/67/33/69/555673369.db2.gz JIBHVQZAVLELTQ-UHFFFAOYSA-N 2 0 469.703 2.609 50 0 JFAARP Cc1sc2c(c1C)-c1nnc(SCC[NH+](C)C)n1-c1nnc(SCC[NH+](C)C)n1-2 ZINC000031817265 556407458 /nfs/dbraw/zinc/40/74/58/556407458.db2.gz NGWVPLHAPUQAKO-UHFFFAOYSA-N 2 0 450.663 2.814 50 0 JFAARP Cn1c(C[N@@H+]2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc(=O)c(O)c1C[NH+]1CC[C@H](c2ccccc2)C1 ZINC000085878687 569716215 /nfs/dbraw/zinc/71/62/15/569716215.db2.gz VPEVQZDQRBMPRM-PUHATCMVSA-N 2 0 486.616 2.861 50 0 biogenic JFAARP Cn1c(C[N@@H+]2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc(=O)c(O)c1C[NH+]1CC[C@@H](c2ccccc2)C1 ZINC000085878691 569716288 /nfs/dbraw/zinc/71/62/88/569716288.db2.gz VPEVQZDQRBMPRM-MZYLBHOOSA-N 2 0 486.616 2.861 50 0 biogenic JFAARP O=C1C[C@@H]([NH2+]Cc2ccccc2)C(=O)N1c1ccc(N2C(=O)C[C@H]([NH2+]Cc3ccccc3)C2=O)cc1 ZINC000100580969 569765299 /nfs/dbraw/zinc/76/52/99/569765299.db2.gz UQGODVHVKHPRJX-PSWAGMNNSA-N 2 0 482.540 2.530 50 0 JFAARP CCN(CC[NH+](C)C)C(=O)c1ccc(N2CC[NH2+]CC2)c(NS(=O)(=O)c2ccc(C)cc2C)c1 ZINC000033033325 521043270 /nfs/dbraw/zinc/04/32/70/521043270.db2.gz URJAIKAZCAQPRI-UHFFFAOYSA-N 2 0 487.670 2.538 50 0 JFAARP O=C(NCCN1CCNC1=O)[C@@H]1C[C@H](C[NH+]2CCCC2)C[N@H+](Cc2ccc3ccccc3c2)C1 ZINC000014542777 555833730 /nfs/dbraw/zinc/83/37/30/555833730.db2.gz OCYDEKJNKANVJM-RCZVLFRGSA-N 2 0 463.626 2.515 50 0 JFAARP O=C(c1nc2ccccn2c1CN1CC[N@@H+]2CCC[C@@H]2C1)N1CC[NH+](C2CCCCC2)CC1 ZINC000019336729 556342883 /nfs/dbraw/zinc/34/28/83/556342883.db2.gz DGPZMAYQROQNPZ-JOCHJYFZSA-N 2 0 450.631 2.705 50 0 JFAARP COc1ccc(C(=O)N(CCC(=O)N2CC[NH2+]CC2)C2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000035421921 569692347 /nfs/dbraw/zinc/69/23/47/569692347.db2.gz AXYFBZGXZXWBMN-UHFFFAOYSA-N 2 0 464.610 2.624 50 0 JFAARP C[C@H]1CCCC[N@@H+]1CCN(CCC(=O)N1CC[NH2+]CC1)C(=O)c1ccc(Br)cc1 ZINC000035422021 569692617 /nfs/dbraw/zinc/69/26/17/569692617.db2.gz RKGWUFYVZRIQTM-SFHVURJKSA-N 2 0 465.436 2.588 50 0 JFAARP CC(C)Cc1ccc(S(=O)(=O)N(CCC[NH+]2CCCCC2)CCC(=O)N2CC[NH2+]CC2)cc1 ZINC000045945130 519440845 /nfs/dbraw/zinc/44/08/45/519440845.db2.gz XUPWCXWMKSTVII-UHFFFAOYSA-N 2 0 478.703 2.574 50 0 JFAARP CC(C)Cc1ccc(S(=O)(=O)N(CCC(=O)N2CC[NH2+]CC2)CC[N@@H+]2CCCC[C@H]2C)cc1 ZINC000045945285 519440905 /nfs/dbraw/zinc/44/09/05/519440905.db2.gz DSEVZZBWMQNRQK-JOCHJYFZSA-N 2 0 478.703 2.572 50 0 JFAARP COC[C@H](C)[NH2+]CC(=O)Nc1ccc(Oc2ccc(NC(=O)C[NH2+][C@@H](C)COC)cc2)cc1 ZINC000009562585 555363660 /nfs/dbraw/zinc/36/36/60/555363660.db2.gz JAZXMRIBLKFDDL-ROUUACIJSA-N 2 0 458.559 2.605 50 0 JFAARP O=C1C[C@H]([NH2+]Cc2ccccc2)C(=O)N1c1ccc(N2C(=O)C[C@H]([NH2+]Cc3ccccc3)C2=O)cc1 ZINC000013388235 555393845 /nfs/dbraw/zinc/39/38/45/555393845.db2.gz UQGODVHVKHPRJX-ZEQRLZLVSA-N 2 0 482.540 2.530 50 0 JFAARP COc1ccc(C[N@H+]2C[C@H](C(=O)NCCC[NH+](C)C)C[C@H](COc3ccc(C)nc3)C2)cc1OC ZINC000014533976 555822309 /nfs/dbraw/zinc/82/23/09/555822309.db2.gz ZZFJDKHSIQRDSD-XZOQPEGZSA-N 2 0 484.641 2.992 50 0 JFAARP CC[NH+]1CCC2(CC1)OC(=O)C(C)=C2C(=O)NCCC[NH+]1CCN(c2cc(C)ccc2C)CC1 ZINC000015679435 555944750 /nfs/dbraw/zinc/94/47/50/555944750.db2.gz JNSXMUFMGHAPKC-UHFFFAOYSA-N 2 0 468.642 2.660 50 0 biogenic JFAARP O=C(CN(C(=O)c1ccc(Cl)cc1)C1CC[NH+](Cc2ccccc2)CC1)N1CC[NH2+]CC1 ZINC000015864147 556039008 /nfs/dbraw/zinc/03/90/08/556039008.db2.gz FKMMJEZZFUYKNX-UHFFFAOYSA-N 2 0 455.002 2.879 50 0 JFAARP O=C(CCN(C(=O)c1ccc(F)cc1)C1CC[NH+](Cc2ccccc2)CC1)N1CC[NH2+]CC1 ZINC000035421916 569692298 /nfs/dbraw/zinc/69/22/98/569692298.db2.gz XFKKABDZRMBYRP-UHFFFAOYSA-N 2 0 452.574 2.754 50 0 JFAARP C[C@@H]1CCCC[N@@H+]1CCN(CCC(=O)N1CC[NH2+]CC1)C(=O)c1cccc(Br)c1 ZINC000035422040 569692526 /nfs/dbraw/zinc/69/25/26/569692526.db2.gz RKFPNXXKTIOUCX-GOSISDBHSA-N 2 0 465.436 2.588 50 0 JFAARP CC(C)c1ccc(S(=O)(=O)N(CCC(=O)N2CC[NH2+]CC2)CC[NH+]2C[C@H](C)C[C@@H](C)C2)cc1 ZINC000045945451 519838464 /nfs/dbraw/zinc/83/84/64/519838464.db2.gz SKJWQUXIYQUAJL-FGZHOGPDSA-N 2 0 478.703 2.601 50 0 JFAARP CC[N@@H+]1CCC[C@H]1CNC(=O)[C@H]1C[C@@H](C(=O)Nc2ccc(F)cc2)C[NH+](Cc2ccncc2)C1 ZINC000014753024 521655398 /nfs/dbraw/zinc/65/53/98/521655398.db2.gz PZBCIZIIMINSBK-IMSXRSKXSA-N 2 0 467.589 2.898 50 0 JFAARP Cc1cccc(N2CC[N@@H+](CCCNC(=O)CCc3nc(C4=CC[NH+](C)CC4)no3)C[C@H]2C)c1 ZINC000033069176 524554175 /nfs/dbraw/zinc/55/41/75/524554175.db2.gz RMWOKIFJYZEFGJ-OAQYLSRUSA-N 2 0 466.630 2.747 50 0 JFAARP c1cc(C[NH2+]CCCN2CCOCC2)n(-c2nnc(N3CC[NH+](C4CCCCC4)CC3)s2)c1 ZINC000009265763 555041736 /nfs/dbraw/zinc/04/17/36/555041736.db2.gz DOQAGHNSDCWJHU-UHFFFAOYSA-N 2 0 473.691 2.595 50 0 JFAARP [NH2+]=C(NCCC[NH+]1CCN(c2ccc(F)cc2)CC1)NS(=O)(=O)c1ccc2ccccc2c1 ZINC000020857159 195232054 /nfs/dbraw/zinc/23/20/54/195232054.db2.gz IFVWJSKTJGTNAC-UHFFFAOYSA-N 2 0 469.586 2.994 50 0 JFAARP Cn1c2c(C(=O)N3CCC([NH+]4CCCCC4)CC3)cnn2c(=O)c2c1CC[N@H+](Cc1ccccc1)C2 ZINC000096399361 130076889 /nfs/dbraw/zinc/07/68/89/130076889.db2.gz XTFJJCWMNDMQDS-UHFFFAOYSA-N 2 0 488.636 2.682 50 0 JFAARP CC(C)c1ccc(S(=O)(=O)N(CCC(=O)N2CC[NH2+]CC2)CC[NH+]2C[C@@H](C)C[C@H](C)C2)cc1 ZINC000045945448 519838302 /nfs/dbraw/zinc/83/83/02/519838302.db2.gz SKJWQUXIYQUAJL-VXKWHMMOSA-N 2 0 478.703 2.601 50 0 JFAARP CC(C)c1ccc(S(=O)(=O)N(CCC(=O)N2CC[NH2+]CC2)CC[NH+]2[C@@H](C)CCC[C@@H]2C)cc1 ZINC000045945532 519838478 /nfs/dbraw/zinc/83/84/78/519838478.db2.gz UGWRISMCFWRNHT-VXKWHMMOSA-N 2 0 478.703 2.886 50 0 JFAARP CC[N@@H+]1CCC[C@@H]1CNC(=O)[C@H]1C[C@@H](C(=O)Nc2ccc(F)cc2)C[NH+](Cc2ccncc2)C1 ZINC000014753022 521638180 /nfs/dbraw/zinc/63/81/80/521638180.db2.gz PZBCIZIIMINSBK-YZUZCNPQSA-N 2 0 467.589 2.898 50 0 JFAARP CCn1nc(C(=O)N2CCC[N@H+](C)CC2)c2c1CC[C@H]([NH2+]CC1(c3ccccc3)CCOCC1)C2 ZINC000014742755 523610995 /nfs/dbraw/zinc/61/09/95/523610995.db2.gz DZRLJZATHLEUCY-QHCPKHFHSA-N 2 0 479.669 2.876 50 0 JFAARP C[NH+]1CCN(C[C@H]2C[C@@H](C(=O)NC[C@H]3CCCO3)C[N@H+](Cc3ccc4ccccc4c3)C2)CC1 ZINC000023352315 556048116 /nfs/dbraw/zinc/04/81/16/556048116.db2.gz FUHGNFJKHXHDCP-XSBVVTFOSA-N 2 0 464.654 2.821 50 0 JFAARP CCCOc1ccc(N2C(=O)C[C@@H]([NH2+]CCCN3CC[NH+](Cc4ccccc4)CC3)C2=O)cc1 ZINC000100142061 569753697 /nfs/dbraw/zinc/75/36/97/569753697.db2.gz PRGMZPRTYSDCJM-RUZDIDTESA-N 2 0 464.610 2.905 50 0 JFAARP CCC[NH+]1CCC(N2C[C@@H]([NH2+]Cc3ccc(C(F)(F)F)cc3)C[C@H]2C(=O)NCCOC)CC1 ZINC000020906326 195245601 /nfs/dbraw/zinc/24/56/01/195245601.db2.gz GNIDMYWDIFRJSC-UNMCSNQZSA-N 2 0 470.580 2.875 50 0 JFAARP CC[NH+]1CCN(CCCNC(=O)c2cnn(-c3ccc(C)cc3C)c2C2CC[NH2+]CC2)CC1 ZINC000020941384 195255502 /nfs/dbraw/zinc/25/55/02/195255502.db2.gz IYUGGGXIQVULNI-UHFFFAOYSA-N 2 0 452.647 2.714 50 0 JFAARP CC[NH+]1CCN(CCCNC(=S)Nc2ccc3nc(N4CC[NH+](CC)CC4)cc(C)c3c2)CC1 ZINC000020153602 555672972 /nfs/dbraw/zinc/67/29/72/555672972.db2.gz MZIFPXFSJKXONY-UHFFFAOYSA-N 2 0 483.730 2.999 50 0 JFAARP CCn1c2c(C(=O)NCCC[NH+]3CCCCC3)cnn2c(=O)c2c1CC[N@H+](Cc1ccccc1)C2 ZINC000064835977 569636835 /nfs/dbraw/zinc/63/68/35/569636835.db2.gz FGSHVXKWWXVXAV-UHFFFAOYSA-N 2 0 476.625 2.680 50 0 JFAARP O=C1C[C@H]([NH2+]CCCCCCC[NH2+][C@H]2CC(=O)N(c3ccccc3)C2=O)C(=O)N1c1ccccc1 ZINC000009851483 555554378 /nfs/dbraw/zinc/55/43/78/555554378.db2.gz RGLJLKSNXYEGNC-GOTSBHOMSA-N 2 0 476.577 2.780 50 0 JFAARP C[N@@H+]1CCC[C@H](C(=O)NCCc2nnc3n2CC[NH+](Cc2ccc(-c4ccco4)cc2)CC3)C1 ZINC000012132385 555912015 /nfs/dbraw/zinc/91/20/15/555912015.db2.gz UQDIKKAFGYDFSG-QFIPXVFZSA-N 2 0 462.598 2.597 50 0 JFAARP O=C(CN(C(=O)c1ccc(F)c(F)c1)C1CC[NH+](Cc2ccccc2)CC1)N1CC[NH2+]CC1 ZINC000015864145 556038875 /nfs/dbraw/zinc/03/88/75/556038875.db2.gz VMZRVALAMURXJF-UHFFFAOYSA-N 2 0 456.537 2.503 50 0 JFAARP C[NH+]1CCN(C[C@H]2C[C@@H](C(=O)NC[C@@H]3CCCO3)C[N@H+](Cc3ccc4ccccc4c3)C2)CC1 ZINC000023352303 556048232 /nfs/dbraw/zinc/04/82/32/556048232.db2.gz FUHGNFJKHXHDCP-MVNQZMKCSA-N 2 0 464.654 2.821 50 0 JFAARP O=C(CCN(C(=O)c1cccc(F)c1)C1CC[NH+](Cc2ccccc2)CC1)N1CC[NH2+]CC1 ZINC000035421917 569692324 /nfs/dbraw/zinc/69/23/24/569692324.db2.gz NIBHLFYJRZQCFU-UHFFFAOYSA-N 2 0 452.574 2.754 50 0 JFAARP C[C@H]1CCCC[N@@H+]1CCN(CCC(=O)N1CC[NH2+]CC1)C(=O)c1ccc(C(F)(F)F)cc1 ZINC000035422045 569692487 /nfs/dbraw/zinc/69/24/87/569692487.db2.gz WTLHNXUMMDHEFL-SFHVURJKSA-N 2 0 454.537 2.844 50 0 JFAARP