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[C@@H](C)N[C@H]1c2ccccc2N[C@@H](C)[C@@H]1OC(=O)c1ccc(C)cc1 ZINC000013652395 562999361 /nfs/dbraw/zinc/99/93/61/562999361.db2.gz QOPNIRIEEPCFMN-SYUUKGODSA-N 1 3 437.628 5.176 1 0 IKAFHO c1ccc2c(c1)nccc2NCCCCCCCNc1c2ccccc2[nH+]c2c1CCCC2 ZINC000013801264 563007865 /nfs/dbraw/zinc/00/78/65/563007865.db2.gz CRJKPYBOKIRWEV-UHFFFAOYSA-N 1 3 438.619 7.136 1 0 IKAFHO C[C@@H](NC1CC[NH+](CCCc2c[nH]c3ccc(-n4ccnc4)cc23)CC1)c1ccccc1 ZINC000013802571 563007985 /nfs/dbraw/zinc/00/79/85/563007985.db2.gz MIEAXBUEPZRDHB-OAQYLSRUSA-N 1 3 427.596 5.101 1 0 IKAFHO Fc1ccc(CC[N@@H+]2CCC[C@H](CNCCOC(c3ccccc3)c3ccccc3)C2)cc1 ZINC000013803922 563008217 /nfs/dbraw/zinc/00/82/17/563008217.db2.gz WPCCYICQOQQNOQ-RUZDIDTESA-N 1 3 446.610 5.476 1 0 IKAFHO Fc1ccc(CC[N@H+]2CCC[C@H](CNCCOC(c3ccccc3)c3ccccc3)C2)cc1 ZINC000013803922 563008218 /nfs/dbraw/zinc/00/82/18/563008218.db2.gz WPCCYICQOQQNOQ-RUZDIDTESA-N 1 3 446.610 5.476 1 0 IKAFHO c1ccc(CCC[N@@H+]2CCC[C@@H](CNCCOC(c3ccccc3)c3ccccc3)C2)cc1 ZINC000013803924 563008260 /nfs/dbraw/zinc/00/82/60/563008260.db2.gz IQRFNUMAKGJEQR-MHZLTWQESA-N 1 3 442.647 5.727 1 0 IKAFHO c1ccc(CCC[N@H+]2CCC[C@@H](CNCCOC(c3ccccc3)c3ccccc3)C2)cc1 ZINC000013803924 563008262 /nfs/dbraw/zinc/00/82/62/563008262.db2.gz IQRFNUMAKGJEQR-MHZLTWQESA-N 1 3 442.647 5.727 1 0 IKAFHO c1ccc(CCCN2CCC[C@@H](C[NH2+]CCOC(c3ccccc3)c3ccccc3)C2)cc1 ZINC000013803924 563008264 /nfs/dbraw/zinc/00/82/64/563008264.db2.gz IQRFNUMAKGJEQR-MHZLTWQESA-N 1 3 442.647 5.727 1 0 IKAFHO O=c1ccc2c([nH]1)CCC[C@@H]2[NH2+]CCCCCCNc1c2ccccc2nc2c1CCCC2 ZINC000026395721 563031721 /nfs/dbraw/zinc/03/17/21/563031721.db2.gz ONEALBXSYQQMFZ-QHCPKHFHSA-N 1 3 444.623 5.441 1 0 IKAFHO O=c1ccc2c([nH]1)CCC[C@H]2[NH2+]CCCCCCNc1c2ccccc2nc2c1CCCC2 ZINC000026395725 563031770 /nfs/dbraw/zinc/03/17/70/563031770.db2.gz ONEALBXSYQQMFZ-HSZRJFAPSA-N 1 3 444.623 5.441 1 0 IKAFHO Clc1ccc([C@H]2CN(Cc3ccccc3)C[C@@H]2C[NH+]2CCC(c3ccccc3)CC2)cc1 ZINC000026656637 563034854 /nfs/dbraw/zinc/03/48/54/563034854.db2.gz CLVOVQDWCOTBAC-LMSSTIIKSA-N 1 3 445.050 6.435 1 0 IKAFHO Clc1ccc([C@H]2C[N@H+](Cc3ccccc3)C[C@@H]2CN2CCC(c3ccccc3)CC2)cc1 ZINC000026656637 563034856 /nfs/dbraw/zinc/03/48/56/563034856.db2.gz CLVOVQDWCOTBAC-LMSSTIIKSA-N 1 3 445.050 6.435 1 0 IKAFHO Clc1ccc([C@H]2C[N@@H+](Cc3ccccc3)C[C@@H]2CN2CCC(c3ccccc3)CC2)cc1 ZINC000026656637 563034858 /nfs/dbraw/zinc/03/48/58/563034858.db2.gz CLVOVQDWCOTBAC-LMSSTIIKSA-N 1 3 445.050 6.435 1 0 IKAFHO CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H]([NH2+]CCCN)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000040847403 563107581 /nfs/dbraw/zinc/10/75/81/563107581.db2.gz OTWHNMNAWANFMF-OCBUSCMESA-N 1 3 442.776 7.335 1 0 IKAFHO O=[N+]([O-])OCCC[NH2+]CCCCCCCCNc1c2ccccc2nc2c1CCCC2 ZINC000040863255 563108501 /nfs/dbraw/zinc/10/85/01/563108501.db2.gz ZJVLIHOGQSYZGR-UHFFFAOYSA-N 1 3 428.577 5.054 1 0 IKAFHO CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=C[C@@H](NCCC[NH3+])CC[C@]4(C)[C@H]3CC[C@]12C ZINC000040876918 563109477 /nfs/dbraw/zinc/10/94/77/563109477.db2.gz CJNIQTILKDHCBB-OCBUSCMESA-N 1 3 442.776 7.335 1 0 IKAFHO CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=C[C@@H]([NH2+]CCCN)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000040876918 563109478 /nfs/dbraw/zinc/10/94/78/563109478.db2.gz CJNIQTILKDHCBB-OCBUSCMESA-N 1 3 442.776 7.335 1 0 IKAFHO COc1ccc(CN2CCC(C[NH2+]CCc3ccccc3Oc3ccccc3)CC2)cc1 ZINC000045230512 563126086 /nfs/dbraw/zinc/12/60/86/563126086.db2.gz OGXXRRJSJGZIBW-UHFFFAOYSA-N 1 3 430.592 5.532 1 0 IKAFHO CC[NH+](CC)CCCCNCc1cc2c3ccccc3n(Cc3cccc(Cl)c3)c2cn1 ZINC000053230460 563141327 /nfs/dbraw/zinc/14/13/27/563141327.db2.gz KMAPDGXSOHXLPO-UHFFFAOYSA-N 1 3 449.042 6.103 1 0 IKAFHO CC[NH+](CC)CCCCNCc1cc2c3ccccc3n(CCCc3ccccc3)c2cn1 ZINC000053294161 563141749 /nfs/dbraw/zinc/14/17/49/563141749.db2.gz FGZIFRSPSXGFNR-UHFFFAOYSA-N 1 3 442.651 6.034 1 0 IKAFHO N=C(N)Nc1ccc(CCc2ccc(NC(=O)CCCCCCCCCC[NH3+])cc2)cc1 ZINC000095598067 563192088 /nfs/dbraw/zinc/19/20/88/563192088.db2.gz YFOMMEDBGMQCJO-UHFFFAOYSA-N 1 3 437.632 5.185 1 0 IKAFHO CN(C)CCSc1ccc(-c2ccc(-c3ccc(SCC[NH+](C)C)cc3)nn2)cc1 ZINC000001614121 562923109 /nfs/dbraw/zinc/92/31/09/562923109.db2.gz FTMOANCFBICKIO-UHFFFAOYSA-N 1 3 438.666 5.118 1 0 IKAFHO [NH3+]CCc1c2ccccc2[nH]c1[C@]1(c2c[nH]c3ccccc32)NCCc2c3ccccc3[nH]c21 ZINC000013375817 562985880 /nfs/dbraw/zinc/98/58/80/562985880.db2.gz OAQQDJYICYMQEX-LJAQVGFWSA-N 1 3 445.570 5.069 1 0 IKAFHO CC(C)(CNCCOC(c1ccccc1)c1ccccc1)C[NH2+]CCCc1ccccc1 ZINC000013760437 563004919 /nfs/dbraw/zinc/00/49/19/563004919.db2.gz IOIBNVSZPMMFKU-UHFFFAOYSA-N 1 3 430.636 5.631 1 0 IKAFHO CC(C)(C)c1ccc([C@@H](C[NH2+]CCc2ccccc2)N2CCN(C3CCCCC3)CC2)cc1 ZINC000028523876 563056355 /nfs/dbraw/zinc/05/63/55/563056355.db2.gz BRLXSTZIVYPJNE-GDLZYMKVSA-N 1 3 447.711 5.808 1 0 IKAFHO C[NH2+]Cc1cc(CCCCN2CCN(C3CC3)CC2)ccc1Oc1ccc(SC)cc1 ZINC000028825339 563066239 /nfs/dbraw/zinc/06/62/39/563066239.db2.gz KSRMXPIAWHFMID-UHFFFAOYSA-N 1 3 439.669 5.023 1 0 in-vitro IKAFHO CC(C)[NH+]1CCC(COc2cc3c(cn2)[C@H](c2ccc(Cl)c(Cl)c2)CNC3)CC1 ZINC000028883635 563067936 /nfs/dbraw/zinc/06/79/36/563067936.db2.gz CQWSBUJEGUSBFA-IBGZPJMESA-N 1 3 434.411 5.123 1 0 IKAFHO CN1Cc2cc(OCCC[NH+]3CCCCC3)ncc2[C@@H](c2ccc(Cl)c(Cl)c2)C1 ZINC000028882980 563067964 /nfs/dbraw/zinc/06/79/64/563067964.db2.gz HFOWUCXCCMJFIB-HXUWFJFHSA-N 1 3 434.411 5.221 1 0 IKAFHO CN1Cc2cc(OCCC[NH+]3CCC(F)CC3)ccc2[C@@H](c2ccc(OC(F)F)cc2)C1 ZINC000028893180 563068584 /nfs/dbraw/zinc/06/85/84/563068584.db2.gz LGUCWRBFHWJFMF-XMMPIXPASA-N 1 3 448.529 5.068 1 0 IKAFHO Clc1ccc([C@@](c2ccccc2)(c2ccc(C[NH+]3CCCC3)cc2)N2CCCC2)cc1 ZINC000035246378 563089570 /nfs/dbraw/zinc/08/95/70/563089570.db2.gz KUMUIJJBYRFHEV-MUUNZHRXSA-N 1 3 431.023 6.324 1 0 IKAFHO Clc1ccc([C@@H]2CC3([NH+]4CCCCC4)C[C@@H](c4ccc(Cl)cc4)C2NCC3)cc1 ZINC000040410738 563101732 /nfs/dbraw/zinc/10/17/32/563101732.db2.gz PZCDMBQLEQDGIC-HHLXFHKQSA-N 1 3 429.435 6.241 1 0 IKAFHO CC[NH+](CC)CCCCNCc1cc2c3ccccc3n(Cc3ccc(F)cc3)c2cn1 ZINC000053294076 563141747 /nfs/dbraw/zinc/14/17/47/563141747.db2.gz RKPWBSWHHGAGOY-UHFFFAOYSA-N 1 3 432.587 5.589 1 0 IKAFHO CN1CCC2([NH+]3CCCC3)C[C@H](c3ccc(Cl)cc3)C1[C@@H](c1ccc(Cl)cc1)C2 ZINC000058608810 563145789 /nfs/dbraw/zinc/14/57/89/563145789.db2.gz PXIVUBCUTXAWIW-ARIYZQMHSA-N 1 3 429.435 6.193 1 0 IKAFHO N=C(N)Nc1ccc(Oc2ccc(NC(=O)CCCCCCCCCC[NH3+])cc2)cc1 ZINC000095594751 563191098 /nfs/dbraw/zinc/19/10/98/563191098.db2.gz LJDBXQNOHFEDQO-UHFFFAOYSA-N 1 3 425.577 5.192 1 0 IKAFHO COc1ccc([C@H](C[NH2+]CCc2cc(C)cc(C)c2)N2CCN(C3CCCCC3)CC2)cc1 ZINC000028521978 563056025 /nfs/dbraw/zinc/05/60/25/563056025.db2.gz XAIQPFDJGIZCFB-LJAQVGFWSA-N 1 3 449.683 5.136 1 0 IKAFHO COc1ccc([C@@H](C[NH2+]CCc2cc(C)cc(C)c2)N2CCN(C3CCCCC3)CC2)cc1 ZINC000028521975 563056028 /nfs/dbraw/zinc/05/60/28/563056028.db2.gz XAIQPFDJGIZCFB-GDLZYMKVSA-N 1 3 449.683 5.136 1 0 IKAFHO [NH3+]Cc1ccc(CNCc2ccc(-c3ccc(-c4nc5cc(F)ccc5[nH]4)cc3)cc2)cc1 ZINC000045167010 563122223 /nfs/dbraw/zinc/12/22/23/563122223.db2.gz JOHAVCJNQGWSRX-UHFFFAOYSA-N 1 3 436.534 5.785 1 0 IKAFHO Oc1ccc2[nH]cc(C3CCN(CCC[NH2+]Cc4ccc(-c5ccccc5)cc4)CC3)c2c1 ZINC000045227664 563125644 /nfs/dbraw/zinc/12/56/44/563125644.db2.gz YJRJBHIZAKXOML-UHFFFAOYSA-N 1 3 439.603 5.900 1 0 IKAFHO Cc1cc(NCCCCCCNc2cc(C)[nH+]c3c(C)cccc23)c2cccc(C)c2n1 ZINC000045229393 563125869 /nfs/dbraw/zinc/12/58/69/563125869.db2.gz ZARYECUOUMFKAE-UHFFFAOYSA-N 1 3 426.608 7.101 1 0 IKAFHO COc1ccc(C[NH2+]CCCCCCNc2c3ccccc3nc3c2CCCC3)cc1OC ZINC000066252017 563160055 /nfs/dbraw/zinc/16/00/55/563160055.db2.gz VLMYISPXOPHGBW-UHFFFAOYSA-N 1 3 447.623 5.893 1 0 IKAFHO COc1cc(C[NH2+]CCCCCNc2c3ccccc3nc3c2CCCC3)cc2c1OCO2 ZINC000066259171 563160488 /nfs/dbraw/zinc/16/04/88/563160488.db2.gz XJKGIESPCSDUQH-UHFFFAOYSA-N 1 3 447.579 5.223 1 0 IKAFHO [NH3+]CCc1c2ccccc2[nH]c1[C@@]1(c2c[nH]c3ccccc32)NCCc2c3ccccc3[nH]c21 ZINC000013375818 562985873 /nfs/dbraw/zinc/98/58/73/562985873.db2.gz OAQQDJYICYMQEX-GDLZYMKVSA-N 1 3 445.570 5.069 1 0 IKAFHO Cc1cc(NCCCCCCCCNc2cc(C)[nH+]c3ccccc23)c2ccccc2n1 ZINC000014947240 563015461 /nfs/dbraw/zinc/01/54/61/563015461.db2.gz IFKSBBCVDFNDDD-UHFFFAOYSA-N 1 3 426.608 7.264 1 0 IKAFHO C[NH2+]CCC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccccc1 ZINC000014978665 563017267 /nfs/dbraw/zinc/01/72/67/563017267.db2.gz KBVZAQAFMUFMQN-DQSJHHFOSA-N 1 3 430.592 5.291 1 0 IKAFHO COc1ccc(CCC[NH+]2CCC(CNC(c3ccccc3)c3ccccc3)CC2)cc1 ZINC000026001356 563028178 /nfs/dbraw/zinc/02/81/78/563028178.db2.gz NZKSOKXMBIMKFB-UHFFFAOYSA-N 1 3 428.620 5.719 1 0 IKAFHO CC(C)(C)c1ccc([C@H](C[NH2+]CCc2ccccc2)N2CCN(C3CCCCC3)CC2)cc1 ZINC000028523877 563056343 /nfs/dbraw/zinc/05/63/43/563056343.db2.gz BRLXSTZIVYPJNE-LJAQVGFWSA-N 1 3 447.711 5.808 1 0 IKAFHO CN1Cc2cc(OCCC[NH+]3CCC(F)CC3)ccc2[C@H](c2ccc(OC(F)F)cc2)C1 ZINC000028893174 563068595 /nfs/dbraw/zinc/06/85/95/563068595.db2.gz LGUCWRBFHWJFMF-DEOSSOPVSA-N 1 3 448.529 5.068 1 0 IKAFHO Clc1ccc([C@](c2ccccc2)(c2ccc(C[NH+]3CCCC3)cc2)N2CCCC2)cc1 ZINC000035246380 563089645 /nfs/dbraw/zinc/08/96/45/563089645.db2.gz KUMUIJJBYRFHEV-NDEPHWFRSA-N 1 3 431.023 6.324 1 0 IKAFHO CN(C)CCOc1ccc(-c2cncc(-c3cc4ccccc4n3CCC[NH+](C)C)c2)cc1 ZINC000040918852 563111928 /nfs/dbraw/zinc/11/19/28/563111928.db2.gz HEWZYKXZOHINFJ-UHFFFAOYSA-N 1 3 442.607 5.262 1 0 IKAFHO CC(C)[C@H](C[NH2+]Cc1ccccc1)N1CCN(CCC2CCCC2)[C@@H](Cc2ccccc2)C1 ZINC000045284792 563128088 /nfs/dbraw/zinc/12/80/88/563128088.db2.gz RHYCSWWHAWJGGM-KYJUHHDHSA-N 1 3 447.711 5.610 1 0 IKAFHO Cc1cccc2[nH]c(-c3ccc(-c4cccc(CNCc5ccc(C[NH3+])cc5)c4)s3)nc21 ZINC000045303214 563129684 /nfs/dbraw/zinc/12/96/84/563129684.db2.gz DOJGKDVHMAFCCK-UHFFFAOYSA-N 1 3 438.600 6.015 1 0 IKAFHO COc1ccc(F)cc1C[NH2+]CCCNc1ccnc2cc(-c3ccc(F)cc3)ccc21 ZINC000072123053 563164008 /nfs/dbraw/zinc/16/40/08/563164008.db2.gz MVOJNWQHXCNMBO-UHFFFAOYSA-N 1 3 433.502 5.780 1 0 IKAFHO CC[NH+](CC)CCC[C@H](C)N[C@H]1c2ccccc2N[C@@H](C)[C@@H]1OC(=O)c1ccc(C)cc1 ZINC000013652396 562999351 /nfs/dbraw/zinc/99/93/51/562999351.db2.gz QOPNIRIEEPCFMN-KCXKOMAXSA-N 1 3 437.628 5.176 1 0 IKAFHO Clc1ccccc1[C@H]1C[N@H+](Cc2ccccc2)C[C@@H]1CN1CCC(c2ccccc2)CC1 ZINC000026653897 563034699 /nfs/dbraw/zinc/03/46/99/563034699.db2.gz AIBUJZOURZLWNC-XCZPVHLTSA-N 1 3 445.050 6.435 1 0 IKAFHO Clc1ccccc1[C@H]1C[N@@H+](Cc2ccccc2)C[C@@H]1CN1CCC(c2ccccc2)CC1 ZINC000026653897 563034700 /nfs/dbraw/zinc/03/47/00/563034700.db2.gz AIBUJZOURZLWNC-XCZPVHLTSA-N 1 3 445.050 6.435 1 0 IKAFHO c1ccc(CCC[N@@H+]2C[C@H](CN3CCC(c4ccccc4)CC3)[C@@H](c3ccccc3)C2)cc1 ZINC000026654388 563034768 /nfs/dbraw/zinc/03/47/68/563034768.db2.gz SAGVACGYDFCJIK-IOWSJCHKSA-N 1 3 438.659 6.214 1 0 IKAFHO c1ccc(CCC[N@H+]2C[C@H](CN3CCC(c4ccccc4)CC3)[C@@H](c3ccccc3)C2)cc1 ZINC000026654388 563034769 /nfs/dbraw/zinc/03/47/69/563034769.db2.gz SAGVACGYDFCJIK-IOWSJCHKSA-N 1 3 438.659 6.214 1 0 IKAFHO c1ccc(CCCN2C[C@H](C[NH+]3CCC(c4ccccc4)CC3)[C@@H](c3ccccc3)C2)cc1 ZINC000026654388 563034771 /nfs/dbraw/zinc/03/47/71/563034771.db2.gz SAGVACGYDFCJIK-IOWSJCHKSA-N 1 3 438.659 6.214 1 0 IKAFHO CC(C)[NH+]1CCC(COc2cc3c(cn2)[C@H](c2ccc(Cl)c(Cl)c2)CN(C)C3)CC1 ZINC000028883649 563067905 /nfs/dbraw/zinc/06/79/05/563067905.db2.gz HRDUUEDPDCVSJF-NRFANRHFSA-N 1 3 448.438 5.465 1 0 IKAFHO CC(C)[NH+]1CCC(COc2cc3c(cn2)[C@@H](c2ccc(Cl)c(Cl)c2)CN(C)C3)CC1 ZINC000028883656 563067911 /nfs/dbraw/zinc/06/79/11/563067911.db2.gz HRDUUEDPDCVSJF-OAQYLSRUSA-N 1 3 448.438 5.465 1 0 IKAFHO CC(C)[NH+]1CCC(COc2cc3c(cn2)[C@@H](c2ccc(Cl)c(Cl)c2)CNC3)CC1 ZINC000028883642 563067956 /nfs/dbraw/zinc/06/79/56/563067956.db2.gz CQWSBUJEGUSBFA-LJQANCHMSA-N 1 3 434.411 5.123 1 0 IKAFHO CSc1ccc([C@H]2CN(C)Cc3cc(OCCC[NH+]4CCC(F)CC4)ccc32)cc1 ZINC000028893124 563068576 /nfs/dbraw/zinc/06/85/76/563068576.db2.gz ZYALYWXELCWDBL-RUZDIDTESA-N 1 3 428.617 5.189 1 0 IKAFHO CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H]([NH2+]CCCN)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000040390961 563099795 /nfs/dbraw/zinc/09/97/95/563099795.db2.gz WALWTGKDFITBPI-QYHGRWQDSA-N 1 3 444.792 7.415 1 0 IKAFHO Cc1ccc(CN2CCc3cc(NC(=O)c4ccc5cc(C(N)=[NH2+])ccc5c4)ccc3C2)cc1 ZINC000043066037 563117809 /nfs/dbraw/zinc/11/78/09/563117809.db2.gz XSSKQWKKJUDYTG-UHFFFAOYSA-N 1 3 448.570 5.243 1 0 IKAFHO Cc1cccc2[nH]c(-c3ccc(-c4ccc(CNCc5ccc(C[NH3+])cc5)cc4)cc3)nc21 ZINC000045192998 563123919 /nfs/dbraw/zinc/12/39/19/563123919.db2.gz GJHYAMXQYMZSBJ-UHFFFAOYSA-N 1 3 432.571 5.954 1 0 IKAFHO [NH3+]Cc1ccc(CNCc2cccc(-c3cccc(-c4nc5cc(F)ccc5[nH]4)c3)c2)cc1 ZINC000045322759 563130530 /nfs/dbraw/zinc/13/05/30/563130530.db2.gz IGEHWQXOUZGCOC-UHFFFAOYSA-N 1 3 436.534 5.785 1 0 IKAFHO CCN1CCN(CCCCCCCCCCOc2ccc(C[NH+](CC)CC)cc2)CC1 ZINC000049050149 563136877 /nfs/dbraw/zinc/13/68/77/563136877.db2.gz NYTYPVOAZPIHJY-UHFFFAOYSA-N 1 3 431.709 5.666 1 0 IKAFHO CC[NH+](CC)CCOc1cc(-c2ccc(OCCN3CCCCC3)cc2)nc2ccccc21 ZINC000066099387 563158123 /nfs/dbraw/zinc/15/81/23/563158123.db2.gz SZEAVGFUQWYCHB-UHFFFAOYSA-N 1 3 447.623 5.487 1 0 IKAFHO c1ccc2c(c1)nccc2NCCCCCCCCCCNc1cc[nH+]c2ccccc12 ZINC000006117712 562946250 /nfs/dbraw/zinc/94/62/50/562946250.db2.gz LTCUGTXKTQPZNT-UHFFFAOYSA-N 1 3 426.608 7.428 1 0 IKAFHO N=C(NC1CCC(CC2CCC(NC(=[NH2+])c3cccs3)CC2)CC1)c1cccs1 ZINC000013648232 562998829 /nfs/dbraw/zinc/99/88/29/562998829.db2.gz ZVBVXWMKRPNXMP-UHFFFAOYSA-N 1 3 428.671 5.847 1 0 IKAFHO c1ccc2c(c1)[nH+]c1c(c2NCCCCCCCCCCNc2ccncc2)CCCC1 ZINC000013801258 563007905 /nfs/dbraw/zinc/00/79/05/563007905.db2.gz VJYJWGAJWFCCLU-UHFFFAOYSA-N 1 3 430.640 7.153 1 0 IKAFHO c1ccc(CCC[N@@H+]2CCC[C@H](CNCCOC(c3ccccc3)c3ccccc3)C2)cc1 ZINC000013803927 563008239 /nfs/dbraw/zinc/00/82/39/563008239.db2.gz IQRFNUMAKGJEQR-HHHXNRCGSA-N 1 3 442.647 5.727 1 0 IKAFHO c1ccc(CCC[N@H+]2CCC[C@H](CNCCOC(c3ccccc3)c3ccccc3)C2)cc1 ZINC000013803927 563008241 /nfs/dbraw/zinc/00/82/41/563008241.db2.gz IQRFNUMAKGJEQR-HHHXNRCGSA-N 1 3 442.647 5.727 1 0 IKAFHO c1ccc(CCCN2CCC[C@H](C[NH2+]CCOC(c3ccccc3)c3ccccc3)C2)cc1 ZINC000013803927 563008243 /nfs/dbraw/zinc/00/82/43/563008243.db2.gz IQRFNUMAKGJEQR-HHHXNRCGSA-N 1 3 442.647 5.727 1 0 IKAFHO CN(C)CCOc1ccc(/C(=C(/CCC[NH+](C)C)c2ccccc2)c2ccc(O)cc2)cc1 ZINC000014978668 563017279 /nfs/dbraw/zinc/01/72/79/563017279.db2.gz GIWCKYDKDIXYNQ-ZIADKAODSA-N 1 3 444.619 5.634 1 0 IKAFHO CN1Cc2cc(OCCC[NH+]3CCCCC3)ncc2[C@H](c2ccc(Cl)c(Cl)c2)C1 ZINC000028882974 563067967 /nfs/dbraw/zinc/06/79/67/563067967.db2.gz HFOWUCXCCMJFIB-FQEVSTJZSA-N 1 3 434.411 5.221 1 0 IKAFHO C[NH+](C)C12C[C@@H](OC(=O)CCN3CCCC3)C([C@H](c3ccccc3)C1)[C@H](c1ccccc1)C2 ZINC000040408929 563101500 /nfs/dbraw/zinc/10/15/00/563101500.db2.gz SDDYJBQZMVBIBY-IEVNGSTESA-N 1 3 446.635 5.066 1 0 IKAFHO N=C(NCCCCC1CCCCC1)c1cccc(C(=[NH2+])NCCCCC2CCCCC2)n1 ZINC000045200992 563124586 /nfs/dbraw/zinc/12/45/86/563124586.db2.gz BGUPUNLGDVRBQN-UHFFFAOYSA-N 1 3 439.692 6.413 1 0 IKAFHO CN1CCC2([NH+]3CCCC3)C[C@@H](c3ccc(Cl)cc3)C1[C@H](c1ccc(Cl)cc1)C2 ZINC000045256854 563127428 /nfs/dbraw/zinc/12/74/28/563127428.db2.gz PXIVUBCUTXAWIW-HHLXFHKQSA-N 1 3 429.435 6.193 1 0 IKAFHO COc1cc(C[NH2+]CCCCCCNc2c3ccccc3nc3c2CCCC3)ccc1O ZINC000071295221 563161610 /nfs/dbraw/zinc/16/16/10/563161610.db2.gz OVTLONNJDJOPJH-UHFFFAOYSA-N 1 3 433.596 5.590 1 0 IKAFHO N=C(N)Nc1ccc(Oc2ccc(NC(=O)CCCCCCCCCCC[NH3+])cc2)cc1 ZINC000095594423 563191059 /nfs/dbraw/zinc/19/10/59/563191059.db2.gz RKCHLKBXSHZVPB-UHFFFAOYSA-N 1 3 439.604 5.582 1 0 IKAFHO O=c1ccc2c([nH]1)CCC[C@H]2[NH2+]CCCCCNc1c2ccccc2nc2c1CCCC2 ZINC000026386394 563031520 /nfs/dbraw/zinc/03/15/20/563031520.db2.gz UJAGIZSRTHIUAK-JOCHJYFZSA-N 1 3 430.596 5.051 1 0 IKAFHO O=c1ccc2c([nH]1)CCC[C@@H]2[NH2+]CCCCCNc1c2ccccc2nc2c1CCCC2 ZINC000026386390 563031545 /nfs/dbraw/zinc/03/15/45/563031545.db2.gz UJAGIZSRTHIUAK-QFIPXVFZSA-N 1 3 430.596 5.051 1 0 IKAFHO CN(C)CCSc1nc(-c2cccs2)cc(-c2ccc(SCC[NH+](C)C)cc2)n1 ZINC000040394575 563100433 /nfs/dbraw/zinc/10/04/33/563100433.db2.gz UWYGAQUGMWCDGU-UHFFFAOYSA-N 1 3 444.695 5.180 1 0 IKAFHO c1ccc([C@@H]2CC3([NH+]4CCCC4)C[C@@H](NCCN4CCCC4)C2[C@H](c2ccccc2)C3)cc1 ZINC000064373151 563152786 /nfs/dbraw/zinc/15/27/86/563152786.db2.gz ZHZNBSBRTKPMGE-DXRBEWIESA-N 1 3 443.679 5.256 1 0 IKAFHO c1cc(NCCC[NH2+]Cc2ccc3c(c2)OCO3)c2ccc(CC3CCCCC3)cc2n1 ZINC000072122702 563163875 /nfs/dbraw/zinc/16/38/75/563163875.db2.gz FPTXOUVLHZGWNR-UHFFFAOYSA-N 1 3 431.580 5.678 1 0 IKAFHO c1ccc2c(c1)nc1c(c2NCCc2ccc(OCCC[NH+]3CCCCC3)cc2)CCCC1 ZINC000013472674 562988009 /nfs/dbraw/zinc/98/80/09/562988009.db2.gz IBPWGZKZWJYGLA-UHFFFAOYSA-N 1 3 443.635 6.023 1 0 IKAFHO CN(C)CCSc1ccc(-c2cc(-c3ccc(SCC[NH+](C)C)cc3)ncn2)cc1 ZINC000013649262 562998932 /nfs/dbraw/zinc/99/89/32/562998932.db2.gz ZZPCIWYXMUGILU-UHFFFAOYSA-N 1 3 438.666 5.118 1 0 IKAFHO Fc1ccc(CC[N@@H+]2CCC[C@@H](CNCCOC(c3ccccc3)c3ccccc3)C2)cc1 ZINC000013803920 563008195 /nfs/dbraw/zinc/00/81/95/563008195.db2.gz WPCCYICQOQQNOQ-VWLOTQADSA-N 1 3 446.610 5.476 1 0 IKAFHO Fc1ccc(CC[N@H+]2CCC[C@@H](CNCCOC(c3ccccc3)c3ccccc3)C2)cc1 ZINC000013803920 563008196 /nfs/dbraw/zinc/00/81/96/563008196.db2.gz WPCCYICQOQQNOQ-VWLOTQADSA-N 1 3 446.610 5.476 1 0 IKAFHO c1c(CCCC[NH+]2CCC3(CC2)OCc2ccccc23)c2ccccc2n1-c1ccncc1 ZINC000026166562 563029390 /nfs/dbraw/zinc/02/93/90/563029390.db2.gz AOSYOSSHEBHMOA-UHFFFAOYSA-N 1 3 437.587 5.870 1 0 IKAFHO CN(C)C1CC[NH+](CCc2c3ccccc3sc2-c2ccc(Cl)cc2Cl)CC1 ZINC000027524611 563043105 /nfs/dbraw/zinc/04/31/05/563043105.db2.gz VSOXBFLRBLXMFH-UHFFFAOYSA-N 1 3 433.448 6.444 1 0 IKAFHO CN1CCN(c2ccc(-c3cc(NCCCCCC[NH+](C)C)c4ccccc4n3)cc2)CC1 ZINC000028642021 563060404 /nfs/dbraw/zinc/06/04/04/563060404.db2.gz JIRSRWVZLJZXGS-UHFFFAOYSA-N 1 3 445.655 5.188 1 0 IKAFHO CC[NH+](CC)CCC[C@H](C)N[C@@H]1c2ccccc2N[C@H](C)[C@@H]1OC(=O)c1ccc(C)cc1 ZINC000038656361 563098181 /nfs/dbraw/zinc/09/81/81/563098181.db2.gz QOPNIRIEEPCFMN-MZFMZNHHSA-N 1 3 437.628 5.176 1 0 IKAFHO Clc1ccc([C@H]2CC3([NH+]4CCCCC4)C[C@H](c4ccc(Cl)cc4)C2NCC3)cc1 ZINC000040575498 563105208 /nfs/dbraw/zinc/10/52/08/563105208.db2.gz PZCDMBQLEQDGIC-ARIYZQMHSA-N 1 3 429.435 6.241 1 0 IKAFHO Cc1cccc2[nH]c(-c3ccc(-c4ccc(CNCc5ccc(C[NH3+])cc5)cc4)s3)nc21 ZINC000045315912 563129888 /nfs/dbraw/zinc/12/98/88/563129888.db2.gz GZZKOLZLNMZCCL-UHFFFAOYSA-N 1 3 438.600 6.015 1 0 IKAFHO C[NH+](C)C12C[C@@H](c3ccccc3)C([C@H](c3ccccc3)C1)[C@@H](OC(=O)CCN1CCCC1)C2 ZINC000059275283 563146436 /nfs/dbraw/zinc/14/64/36/563146436.db2.gz SDDYJBQZMVBIBY-CCPQUMGHSA-N 1 3 446.635 5.066 1 0 IKAFHO CCC(=O)N(CCCCCCCCCCCC[NH3+])C1CCN(CCc2ccccc2)CC1 ZINC000066113900 563159190 /nfs/dbraw/zinc/15/91/90/563159190.db2.gz VOJNAEYWKJZEBC-UHFFFAOYSA-N 1 3 443.720 5.792 1 0 IKAFHO FC(F)(F)c1ccc(-c2ccc3c(c2)nccc3NCCC[NH2+]Cc2ccco2)cc1 ZINC000072122971 563163998 /nfs/dbraw/zinc/16/39/98/563163998.db2.gz QFDJUTNPVXUTOP-UHFFFAOYSA-N 1 3 425.454 6.105 1 0 IKAFHO CN(C)c1ccccc1C[NH2+]CCCCCCCNc1c2ccccc2nc2c1CCCC2 ZINC000095558310 563181839 /nfs/dbraw/zinc/18/18/39/563181839.db2.gz FJPIMKXINVWPJB-UHFFFAOYSA-N 1 3 444.667 6.332 1 0 IKAFHO