smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cccc2c1cc(C(=O)NCC1CCN(C(N)=[NH2+])CC1)n2Cc1cccc(C(N)=[NH2+])c1 ZINC000003831861 562939041 /nfs/dbraw/zinc/93/90/41/562939041.db2.gz ZBWHTMFRLICUBO-UHFFFAOYSA-N 2 0 445.571 2.617 1 0 IFAFRP CC(C)(C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCCCCCC[NH2+]CCC[NH3+] ZINC000013492684 562990764 /nfs/dbraw/zinc/99/07/64/562990764.db2.gz FHUQJXVVSIBATN-QFIPXVFZSA-N 2 0 448.652 2.861 1 0 IFAFRP COCC[C@H]1C[C@H]2C[N@@H+]3CCc4c5ccccc5[nH]c4[C@](C(=O)OCC[NH+](C)C)(C2)[C@H]13 ZINC000013522293 562991370 /nfs/dbraw/zinc/99/13/70/562991370.db2.gz NLVQALDWFSJMGA-GMMXXOHYSA-N 2 0 425.573 2.814 1 0 in-vivo IFAFRP [NH3+]CCC[C@@H]([NH3+])C(=O)N[C@H](CCc1ccccc1)[C@H](O)c1nc2cc(Cl)ccc2o1 ZINC000013587014 562995595 /nfs/dbraw/zinc/99/55/95/562995595.db2.gz NQPNCKRXCCBBET-HLIPFELVSA-N 2 0 430.936 2.698 1 0 IFAFRP COC[C@H]1CC[N@H+](Cc2c(C(=O)N3CC[NH+](C4CCCCC4)CC3)nc3ccccn32)C1 ZINC000015066233 563017587 /nfs/dbraw/zinc/01/75/87/563017587.db2.gz BKDPLGGLXKNPRI-FQEVSTJZSA-N 2 0 439.604 2.893 3 0 IFAFRP CCCC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)NCCC[NH2+]CCCCCCCC[NH3+] ZINC000027561632 563044339 /nfs/dbraw/zinc/04/43/39/563044339.db2.gz NQTCCJYYZCIZLH-JOCHJYFZSA-N 2 0 434.625 2.615 1 0 IFAFRP NC(=[NH2+])c1cccc(C(=O)N[C@H](C(=O)NCC2CCC(C[NH3+])CC2)C2CCCCC2)c1 ZINC000027856280 563047381 /nfs/dbraw/zinc/04/73/81/563047381.db2.gz TVYFDCVFWFDOMI-BPZDKFOGSA-N 2 0 427.593 2.531 1 0 IFAFRP c1ccc(C[NH2+]Cc2ccc(CN3CC[NH2+]CCc4cccc(n4)CC[NH2+]CC3)cc2)nc1 ZINC000045245650 563126578 /nfs/dbraw/zinc/12/65/78/563126578.db2.gz DZMPVGVHOGGLAB-UHFFFAOYSA-N 3 0 444.627 2.546 1 0 IFAFRP C[NH2+][C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCCC[N@H+](Cc2ccccc2)C1)C1CCCCC1 ZINC000082149088 563172955 /nfs/dbraw/zinc/17/29/55/563172955.db2.gz OHZBEXNQDNVNLI-VJBMBRPKSA-N 2 0 428.621 2.830 1 0 IFAFRP NC(=[NH2+])c1cccc(CNC(=O)c2cc3c(cccc3O)n2Cc2cccc(C(N)=[NH2+])c2)c1 ZINC000002007314 562925564 /nfs/dbraw/zinc/92/55/64/562925564.db2.gz MTIISILSXHNZMT-UHFFFAOYSA-N 2 0 440.507 2.893 1 0 IFAFRP CCNC(=O)N(CCC[NH+](C)C)C(=O)[C@@H]1C[C@@H]2c3cccc4[nH]cc(c43)C[C@H]2[N@H+](C)C1 ZINC000034800941 563087365 /nfs/dbraw/zinc/08/73/65/563087365.db2.gz XEMCUJCVRDSIHH-YFVAEKQCSA-N 2 0 425.577 2.638 1 0 IFAFRP C[NH+]1C[C@@H]2CN(c3ccc4c(c3)C(=O)c3cc(N5C[C@@H]6C[N@@H+](C)C[C@@H]6C5)ccc3-4)C[C@H]2C1 ZINC000038334778 563097420 /nfs/dbraw/zinc/09/74/20/563097420.db2.gz PRVQUHCHLVLICX-WTGUMLROSA-N 2 0 428.580 2.894 1 0 IFAFRP c1ccc(C[NH2+]Cc2ccc(CN3CC[NH2+]CCc4cncc(c4)CC[NH2+]CC3)cc2)nc1 ZINC000045256186 563127324 /nfs/dbraw/zinc/12/73/24/563127324.db2.gz PFSXVKFIGWIZFZ-UHFFFAOYSA-N 3 0 444.627 2.546 1 0 IFAFRP C[NH2+][C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCC[N@H+](CCCc2ccccc2)C1)C1CCCCC1 ZINC000082152402 563173360 /nfs/dbraw/zinc/17/33/60/563173360.db2.gz CHTNLBXSBITESO-OYDLWJJNSA-N 2 0 442.648 2.873 1 0 IFAFRP NC(=[NH2+])c1cc(F)c([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCC[N@H+]23)c(F)c1 ZINC000096941631 563200272 /nfs/dbraw/zinc/20/02/72/563200272.db2.gz XTZZXYSXGCNSCN-LEAZDLGRSA-N 2 0 442.441 2.708 1 0 IFAFRP CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCCCCCC[NH2+]CCC[NH3+] ZINC000013492675 562990791 /nfs/dbraw/zinc/99/07/91/562990791.db2.gz BUCWZDOCJZKCPQ-QFIPXVFZSA-N 2 0 434.625 2.615 1 0 IFAFRP CN(CC[N@H+](C)CCN(C)C(=O)Cc1ccc(Cl)c(Cl)c1)CC[NH+]1CCCC1 ZINC000019360946 563022744 /nfs/dbraw/zinc/02/27/44/563022744.db2.gz GHRJGIRGSVEHBA-UHFFFAOYSA-N 2 0 429.436 2.954 1 0 IFAFRP COC(=O)[C@H](Cc1cn(SC(C)(C)C)c2ccccc12)NC(=O)[C@H]([NH3+])CCCC[NH3+] ZINC000029401286 563079327 /nfs/dbraw/zinc/07/93/27/563079327.db2.gz AGEVNELQBRAQOC-MSOLQXFVSA-N 2 0 434.606 2.593 1 0 IFAFRP CC[NH+](CC)CCOc1ccc(-c2cc(C(=O)N[C@H]3CC[NH2+]C3)c(NC(N)=O)s2)cc1 ZINC000040862512 563108262 /nfs/dbraw/zinc/10/82/62/563108262.db2.gz VGSZOTPVMSLYQF-INIZCTEOSA-N 2 0 445.589 2.718 1 0 IFAFRP COc1ccc2c(c1)C[C@H](C(=O)Nc1ccc(-c3cn[nH]c3)cc1OCC[NH+](C)C)[NH2+]C2 ZINC000058568630 563144663 /nfs/dbraw/zinc/14/46/63/563144663.db2.gz JPIZMTCZKMZLDC-JOCHJYFZSA-N 2 0 435.528 2.679 1 0 IFAFRP C[NH2+][C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCC[N@H+](CCc2ccc(F)cc2)C1)C1CCCCC1 ZINC000082149892 563173109 /nfs/dbraw/zinc/17/31/09/563173109.db2.gz IELLGYJMVPHBIT-TZYHBYERSA-N 2 0 446.611 2.622 1 0 IFAFRP NC(=[NH2+])c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCC[N@H+]23)c(F)c1F ZINC000096941632 563200292 /nfs/dbraw/zinc/20/02/92/563200292.db2.gz OKXBXPCSCCLAKO-BOSXTWCSSA-N 2 0 442.441 2.708 1 0 IFAFRP C[C@@H]1C[NH+]=C(c2cccc(-c3nc(-c4cccc(C5=[NH+]C[C@@H](C)N5)c4)nc(N(C)C)n3)c2)N1 ZINC000001658584 562924116 /nfs/dbraw/zinc/92/41/16/562924116.db2.gz LSOOPBQGBGIZBP-HZPDHXFCSA-N 2 0 440.555 2.748 1 0 IFAFRP C[C@@H]1C[NH+]=C(c2ccc(-c3nc(-c4ccc(C5=[NH+]C[C@H](C)N5)cc4)nc(N(C)C)n3)cc2)N1 ZINC000001658586 562924180 /nfs/dbraw/zinc/92/41/80/562924180.db2.gz KUNUEPQNRDPWBI-IYBDPMFKSA-N 2 0 440.555 2.748 1 0 IFAFRP COC[C@@H]1CC[N@H+](Cc2c(C(=O)N3CC[NH+](C4CCCCC4)CC3)nc3ccccn32)C1 ZINC000015066232 563017451 /nfs/dbraw/zinc/01/74/51/563017451.db2.gz BKDPLGGLXKNPRI-HXUWFJFHSA-N 2 0 439.604 2.893 3 0 IFAFRP CC(C)C[NH+](CCCN1CC[NH+](CCCNc2ncnc3nc[nH]c32)CC1)CC(C)C ZINC000027211590 563041076 /nfs/dbraw/zinc/04/10/76/563041076.db2.gz UICAFCUSJUHCJA-UHFFFAOYSA-N 2 0 430.645 2.777 1 0 IFAFRP CC(C)(C)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)NCCCCCCCC[NH2+]CCC[NH3+] ZINC000027651893 563045241 /nfs/dbraw/zinc/04/52/41/563045241.db2.gz FHUQJXVVSIBATN-JOCHJYFZSA-N 2 0 448.652 2.861 1 0 IFAFRP NC(=[NH2+])c1cccc(C(=O)N[C@@H](C(=O)NCC2CCC(C[NH3+])CC2)C2CCCCC2)c1 ZINC000027855722 563047343 /nfs/dbraw/zinc/04/73/43/563047343.db2.gz TVYFDCVFWFDOMI-MYKUNDNFSA-N 2 0 427.593 2.531 1 0 IFAFRP CS(=O)(=O)N(Cc1ccc2ccc(C(N)=[NH2+])cc2c1)C1CCN(c2cc[nH+]cc2)CC1 ZINC000028714168 563063164 /nfs/dbraw/zinc/06/31/64/563063164.db2.gz WLZJGOSYPPZPHE-UHFFFAOYSA-N 2 0 437.569 2.949 1 0 IFAFRP COC(=O)[C@@H](Cc1cn(SC(C)(C)C)c2ccccc12)NC(=O)[C@H]([NH3+])CCCC[NH3+] ZINC000029401283 563079380 /nfs/dbraw/zinc/07/93/80/563079380.db2.gz AGEVNELQBRAQOC-QZTJIDSGSA-N 2 0 434.606 2.593 1 0 IFAFRP c1cc(C2=[NH+]CCCN2)cc2nc(CCc3nc4cc(C5=[NH+]CCCN5)ccc4[nH]3)[nH]c12 ZINC000029465904 563080314 /nfs/dbraw/zinc/08/03/14/563080314.db2.gz MOQICNYYDKSYTL-UHFFFAOYSA-N 2 0 426.528 2.704 1 0 IFAFRP C[NH+](C)CCNC(=O)c1cccc(-c2cc(-c3ccc(N4CC[NH+](C)CC4)cc3)n[nH]2)c1 ZINC000066102917 563158579 /nfs/dbraw/zinc/15/85/79/563158579.db2.gz QAQWPWFBJVAUGI-UHFFFAOYSA-N 2 0 432.572 2.787 1 0 IFAFRP CCCC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)NCCCCCC[NH2+]CCCCC[NH3+] ZINC000027648188 563045157 /nfs/dbraw/zinc/04/51/57/563045157.db2.gz HZZMUVQZHXBSFB-JOCHJYFZSA-N 2 0 434.625 2.615 1 0 IFAFRP NC(=O)C1CC[NH+](Cc2ccc(OCCC[NH+]3CCC(Cc4c[nH]cn4)CC3)cc2)CC1 ZINC000028570807 563059160 /nfs/dbraw/zinc/05/91/60/563059160.db2.gz XRGYDLMRCYFETA-UHFFFAOYSA-N 2 0 439.604 2.831 1 0 IFAFRP [NH3+][C@@H]1CCCN(c2nc(Nc3ccc(Cl)c(Cl)c3)nc(N3CCC[C@@H]([NH3+])C3)n2)C1 ZINC000028703878 563061781 /nfs/dbraw/zinc/06/17/81/563061781.db2.gz WQPZXTZTUZQOQG-CHWSQXEVSA-N 2 0 437.379 2.777 1 0 IFAFRP O=C(c1ccc(C(=O)N2CCC([NH+]3CCCC3)CC2)cc1)N1CCC([C@@H]2CCC[NH2+]2)CC1 ZINC000096284362 563197258 /nfs/dbraw/zinc/19/72/58/563197258.db2.gz MRJXKLSRXVQNLQ-DEOSSOPVSA-N 2 0 438.616 2.991 1 0 IFAFRP C[C@@H]1C[NH+]=C(c2cccc(-c3nc(-c4cccc(C5=[NH+]C[C@H](C)N5)c4)nc(N(C)C)n3)c2)N1 ZINC000001658582 562924105 /nfs/dbraw/zinc/92/41/05/562924105.db2.gz LSOOPBQGBGIZBP-IYBDPMFKSA-N 2 0 440.555 2.748 1 0 IFAFRP CCCC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)NCCCCCCCC[NH2+]CCC[NH3+] ZINC000027563550 563044414 /nfs/dbraw/zinc/04/44/14/563044414.db2.gz BUCWZDOCJZKCPQ-JOCHJYFZSA-N 2 0 434.625 2.615 1 0 IFAFRP [NH3+]C1CCN(c2nc(Nc3ccc(Cl)c(Cl)c3)nc(N3CCC([NH3+])CC3)n2)CC1 ZINC000028703882 563061750 /nfs/dbraw/zinc/06/17/50/563061750.db2.gz XHMAYIHHCDOVGZ-UHFFFAOYSA-N 2 0 437.379 2.777 1 0 IFAFRP C[NH+]1C[C@H]2CN(c3ccc4c(c3)C(=O)c3cc(N5C[C@@H]6C[N@H+](C)C[C@@H]6C5)ccc3-4)C[C@@H]2C1 ZINC000038334777 563097394 /nfs/dbraw/zinc/09/73/94/563097394.db2.gz PRVQUHCHLVLICX-LWYYNNOASA-N 2 0 428.580 2.894 1 0 IFAFRP CC[NH+](CC)CCOc1ccc(-c2cc(C(=O)N[C@@H]3CC[NH2+]C3)c(NC(N)=O)s2)cc1 ZINC000040862510 563108295 /nfs/dbraw/zinc/10/82/95/563108295.db2.gz VGSZOTPVMSLYQF-MRXNPFEDSA-N 2 0 445.589 2.718 1 0 IFAFRP C[C@H]1CC[C@@H]2[C@H](C[NH+]3CCCCC3)C(=O)O[C@@H]2[C@]2(C)C(=O)C[C@H]([NH+]3CCCCC3)[C@]12O ZINC000005882842 562945239 /nfs/dbraw/zinc/94/52/39/562945239.db2.gz OHHTTZSMJOEEAZ-FPZPIZDDSA-N 2 0 432.605 2.625 1 0 IFAFRP C[NH+](C)CCCOc1ccc(C[N@@H+]2CC[C@H](NC(=O)c3ccc4c(c3)OCO4)C2)cc1 ZINC000028472207 563055568 /nfs/dbraw/zinc/05/55/68/563055568.db2.gz IUEOPNSORDJPDT-FQEVSTJZSA-N 2 0 425.529 2.750 1 0 IFAFRP [NH3+]CCC[C@@H]([NH3+])C(=O)N(CCC(=O)Nc1cnc2ccccc2c1)CCc1ccccc1 ZINC000013587005 562995587 /nfs/dbraw/zinc/99/55/87/562995587.db2.gz SMZCMJNRQPJCQL-JOCHJYFZSA-N 2 0 433.556 2.701 1 0 IFAFRP O=C(C[NH+]1CCCC1)Nc1ccc(C(O)c2ccc(NC(=O)C[NH+]3CCCC3)cc2)cc1 ZINC000066078165 563157750 /nfs/dbraw/zinc/15/77/50/563157750.db2.gz PQLOLILBGBTMRB-UHFFFAOYSA-N 2 0 436.556 2.837 1 0 IFAFRP Nc1cc(C[NH+]2CCC(F)(C(=O)N3CCC([NH+]4Cc5ccccc5C4)CC3)CC2)ccn1 ZINC000068200741 563161204 /nfs/dbraw/zinc/16/12/04/563161204.db2.gz BYPZYWWDUSSBJF-UHFFFAOYSA-N 2 0 437.563 2.975 1 0 IFAFRP [NH3+]CCCC[C@H]([NH3+])C(=O)Nc1ccc(Oc2ccc(S(=O)(=O)C[C@@H]3CS3)cc2)cc1 ZINC000072140807 563164538 /nfs/dbraw/zinc/16/45/38/563164538.db2.gz DJLYTRGAMWVKBZ-ICSRJNTNSA-N 2 0 449.598 2.763 1 0 IFAFRP CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCC[NH2+]CCCCCCC[NH3+] ZINC000003992340 562940451 /nfs/dbraw/zinc/94/04/51/562940451.db2.gz JVABRSKYONHNRR-QFIPXVFZSA-N 2 0 434.625 2.615 1 0 IFAFRP C[C@H]1CC[C@@H]2[C@H](C[NH+]3CCCCC3)C(=O)O[C@@H]2[C@]2(C)C(=O)C[C@@H]([NH+]3CCCCC3)[C@]12O ZINC000005882840 562945257 /nfs/dbraw/zinc/94/52/57/562945257.db2.gz OHHTTZSMJOEEAZ-GHDSVDMISA-N 2 0 432.605 2.625 1 0 IFAFRP COc1ccc2[nH+]c(N)n(CCC[NH+](C)CCCn3c(N)[nH+]c4ccc(OC)cc43)c2c1 ZINC000029403815 563079315 /nfs/dbraw/zinc/07/93/15/563079315.db2.gz DENCKGAQQAOLRW-UHFFFAOYSA-N 3 0 437.548 2.980 1 0 IFAFRP NC(=O)c1ccc2[nH]c(=O)c(-c3cc4cc(C[NH+]5CCC(C[NH3+])CC5)ccc4[nH]3)cc2c1 ZINC000034804223 563087798 /nfs/dbraw/zinc/08/77/98/563087798.db2.gz NLNRSUOKZKHOFA-UHFFFAOYSA-N 2 0 429.524 2.946 1 0 IFAFRP c1cc(COc2ccc(C3=[NH+]CCN3)cc2)nc(COc2ccc(C3=[NH+]CCN3)cc2)c1 ZINC000045324531 563130941 /nfs/dbraw/zinc/13/09/41/563130941.db2.gz ISCVXFRRIHDOSK-UHFFFAOYSA-N 2 0 427.508 2.939 1 0 IFAFRP O=C(c1ccc(C(=O)N2CCC([C@@H]3CCC[NH2+]3)CC2)cc1)N1CCC([C@@H]2CCC[NH2+]2)CC1 ZINC000096284335 563197248 /nfs/dbraw/zinc/19/72/48/563197248.db2.gz HTEPOQOWHCXEIX-ZEQRLZLVSA-N 2 0 438.616 2.895 1 0 IFAFRP O=C(c1ccc(C(=O)N2CCC([NH+]3CCCC3)CC2)cc1)N1CCC([C@H]2CCC[NH2+]2)CC1 ZINC000096284363 563197306 /nfs/dbraw/zinc/19/73/06/563197306.db2.gz MRJXKLSRXVQNLQ-XMMPIXPASA-N 2 0 438.616 2.991 1 0 IFAFRP c1cc(C2=[NH+]CCN2)cc2nc(CCCCc3nc4cc(C5=[NH+]CCN5)ccc4[nH]3)[nH]c12 ZINC000001541647 562922633 /nfs/dbraw/zinc/92/26/33/562922633.db2.gz HSOKEDVIVDSCPU-UHFFFAOYSA-N 2 0 426.528 2.704 1 0 IFAFRP NC(=[NH2+])c1ccc(CNC(=O)c2cc3c(cccc3O)n2Cc2cccc(C(N)=[NH2+])c2)cc1 ZINC000003831832 562939068 /nfs/dbraw/zinc/93/90/68/562939068.db2.gz DXLQZIHTUGWDHK-UHFFFAOYSA-N 2 0 440.507 2.893 1 0 IFAFRP CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCCC[NH2+]CCCCCC[NH3+] ZINC000003992339 562940459 /nfs/dbraw/zinc/94/04/59/562940459.db2.gz QVOGBBWMRBXMPM-QFIPXVFZSA-N 2 0 434.625 2.615 1 0 IFAFRP COC(=O)[C@H](Cc1cccc(C(N)=[NH2+])c1)[C@@H](C)NC(=O)c1ccc(-c2ccc[n+](C)c2)cc1 ZINC000013443063 562986682 /nfs/dbraw/zinc/98/66/82/562986682.db2.gz VDWLLTYWDMMTPR-UZUQRXQVSA-O 2 0 445.543 2.612 1 0 IFAFRP CS(=O)(=O)Nc1ccc(Oc2cccc(C(N)=[NH2+])c2)nc1Oc1cccc(C(N)=[NH2+])c1 ZINC000013797398 563007523 /nfs/dbraw/zinc/00/75/23/563007523.db2.gz NQWZOZMPXIGWDF-UHFFFAOYSA-N 2 0 440.485 2.606 1 0 IFAFRP CCCC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)NCCCC[NH2+]CCCCCCC[NH3+] ZINC000027645230 563045092 /nfs/dbraw/zinc/04/50/92/563045092.db2.gz JVABRSKYONHNRR-JOCHJYFZSA-N 2 0 434.625 2.615 1 0 IFAFRP COC(=O)[C@@H](Cc1cn(SC(C)(C)C)c2ccccc12)NC(=O)[C@@H]([NH3+])CCCC[NH3+] ZINC000029401276 563079343 /nfs/dbraw/zinc/07/93/43/563079343.db2.gz AGEVNELQBRAQOC-ZWKOTPCHSA-N 2 0 434.606 2.593 1 0 IFAFRP CC[C@H]([NH3+])C(=O)N[C@H]1CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)[N@@H+]2C1 ZINC000040897834 563110657 /nfs/dbraw/zinc/11/06/57/563110657.db2.gz AYYVLQZMTIGZEW-MLCQCVOFSA-N 2 0 434.584 2.741 1 0 IFAFRP COc1ccc2c(c1)C[C@@H](C(=O)Nc1ccc(-c3cn[nH]c3)cc1OCC[NH+](C)C)[NH2+]C2 ZINC000058590504 563145372 /nfs/dbraw/zinc/14/53/72/563145372.db2.gz JPIZMTCZKMZLDC-QFIPXVFZSA-N 2 0 435.528 2.679 1 0 IFAFRP C[C@@H]1C[NH+]=C(c2ccc(-c3nc(-c4ccc(C5=[NH+]C[C@@H](C)N5)cc4)nc(N(C)C)n3)cc2)N1 ZINC000001658588 562924158 /nfs/dbraw/zinc/92/41/58/562924158.db2.gz KUNUEPQNRDPWBI-HZPDHXFCSA-N 2 0 440.555 2.748 1 0 IFAFRP CNS(=O)(=O)Cc1ccc2[nH]cc(CC[N@@H+]3CC[C@@H](C[NH2+]Cc4ccccc4)C3)c2c1 ZINC000003826485 562939007 /nfs/dbraw/zinc/93/90/07/562939007.db2.gz MGCUTECDFDAQCK-NRFANRHFSA-N 2 0 440.613 2.871 1 0 IFAFRP [NH3+]CCC[C@@H]([NH3+])C(=O)N[C@H](CCc1ccccc1)[C@@H](O)c1nc2cc(Cl)ccc2o1 ZINC000013587013 562995529 /nfs/dbraw/zinc/99/55/29/562995529.db2.gz NQPNCKRXCCBBET-MBOZVWFJSA-N 2 0 430.936 2.698 1 0 IFAFRP OCCN1CC[NH+]=C1c1ccc(-c2ccc(-c3ccc(C4=[NH+]CCN4CCO)cc3)o2)cc1 ZINC000013602502 562996967 /nfs/dbraw/zinc/99/69/67/562996967.db2.gz MPHIQIHLCFLKQR-UHFFFAOYSA-N 2 0 444.535 2.723 1 0 IFAFRP COCCN(C)CC[NH+]1CCC(n2cc(-c3cccc(OC)c3)c3c2ncnc3N)CC1 ZINC000027900837 563048350 /nfs/dbraw/zinc/04/83/50/563048350.db2.gz HNYSHAGTWNOVGB-UHFFFAOYSA-N 2 0 438.576 2.904 1 0 IFAFRP [NH3+][C@@H]1CCCN(c2nc(Nc3ccc(Cl)c(Cl)c3)nc(N3CCC[C@H]([NH3+])C3)n2)C1 ZINC000028703880 563061797 /nfs/dbraw/zinc/06/17/97/563061797.db2.gz WQPZXTZTUZQOQG-BETUJISGSA-N 2 0 437.379 2.777 1 0 IFAFRP C[NH2+][C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCC[N@H+](CCc2ccccc2F)C1)C1CCCCC1 ZINC000073199125 563170189 /nfs/dbraw/zinc/17/01/89/563170189.db2.gz DWCMJOABGJQOPI-HARLFGEKSA-N 2 0 446.611 2.622 1 0 IFAFRP C[NH2+][C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCC[N@H+](CCc2cccc(F)c2)C1)C1CCCCC1 ZINC000073199770 563170257 /nfs/dbraw/zinc/17/02/57/563170257.db2.gz FVHUOYRFKRONMN-TZYHBYERSA-N 2 0 446.611 2.622 1 0 IFAFRP CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCC[NH2+]CCCCCCCC[NH3+] ZINC000013492672 562990753 /nfs/dbraw/zinc/99/07/53/562990753.db2.gz NQTCCJYYZCIZLH-QFIPXVFZSA-N 2 0 434.625 2.615 1 0 IFAFRP OCC[NH+]1CCN(Cc2ccc3c(c2)C[N@@H+](Cc2cccc4ncccc24)CCO3)CC1 ZINC000019740749 563022846 /nfs/dbraw/zinc/02/28/46/563022846.db2.gz LIBJZOHGWMUCFJ-UHFFFAOYSA-N 2 0 432.568 2.739 1 0 IFAFRP NC(=[NH2+])c1c(F)cc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCC[N@H+]23)cc1F ZINC000034480135 563086354 /nfs/dbraw/zinc/08/63/54/563086354.db2.gz ZFDWMVFQODXKMG-LEAZDLGRSA-N 2 0 442.441 2.708 1 0 IFAFRP Oc1ccc(CN2CC[C@H]([NH+]3CCN(CCc4ccccc4)CC3)[C@H](O)C2)cc1Cl ZINC000058519432 563143869 /nfs/dbraw/zinc/14/38/69/563143869.db2.gz CCGFSZVKSQPTHE-LADGPHEKSA-N 2 0 429.992 2.841 1 0 IFAFRP [NH3+]CCCC[C@H]([NH3+])C(=O)Nc1ccc(Oc2ccc(S(=O)(=O)C[C@H]3CS3)cc2)cc1 ZINC000072140808 563164493 /nfs/dbraw/zinc/16/44/93/563164493.db2.gz DJLYTRGAMWVKBZ-QUCCMNQESA-N 2 0 449.598 2.763 1 0 IFAFRP C[C@H]1C[NH+]=C(c2cccc(-c3nc(-c4cccc(C5=[NH+]C[C@H](C)N5)c4)nc(N(C)C)n3)c2)N1 ZINC000001658581 562924123 /nfs/dbraw/zinc/92/41/23/562924123.db2.gz LSOOPBQGBGIZBP-HOTGVXAUSA-N 2 0 440.555 2.748 1 0 IFAFRP COC(=O)[C@H](Cc1cccc(C(N)=[NH2+])c1)[C@@H](C)NC(=O)c1ccc(-c2cccc[n+]2C)cc1 ZINC000013443060 562986642 /nfs/dbraw/zinc/98/66/42/562986642.db2.gz QAILDCHYMLYEOM-VGOFRKELSA-O 2 0 445.543 2.612 1 0 IFAFRP [NH3+][C@@H](C(=O)N1CCC[C@H]1C(=O)NCC1CCC([NH3+])CC1)C(c1ccccc1)c1ccccc1 ZINC000013555106 562993026 /nfs/dbraw/zinc/99/30/26/562993026.db2.gz SEBIKUOIXHBWMY-FEROLFGZSA-N 2 0 448.611 2.771 1 0 IFAFRP CCOC(=O)C1(COc2ccc3c(c2)CN(C(N)=[NH2+])CC3)CCN(c2cc[nH+]cc2)CC1 ZINC000013644376 562998644 /nfs/dbraw/zinc/99/86/44/562998644.db2.gz CQYCKOFDYSPBTK-UHFFFAOYSA-N 2 0 437.544 2.562 1 0 IFAFRP c1ccc(C[NH2+]Cc2ccc(CN3CC[NH2+]CCCSCCC[NH2+]CC3)cc2)nc1 ZINC000022451156 563025563 /nfs/dbraw/zinc/02/55/63/563025563.db2.gz FGBPUOCVXGNHPY-UHFFFAOYSA-N 3 0 427.662 2.880 1 0 IFAFRP CCCC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)NCCCCC[NH2+]CCCCCC[NH3+] ZINC000027638329 563044885 /nfs/dbraw/zinc/04/48/85/563044885.db2.gz QVOGBBWMRBXMPM-JOCHJYFZSA-N 2 0 434.625 2.615 1 0 IFAFRP COc1ccc2cc3[n+](cc2c1OCCC[NH3+])CCc1cc(OCCC[NH3+])c(OC)cc1-3 ZINC000028814945 563064515 /nfs/dbraw/zinc/06/45/15/563064515.db2.gz BOZVABGBJZGIAN-UHFFFAOYSA-N 3 0 438.548 2.823 1 0 IFAFRP [NH3+][C@@H](C(=O)Nc1ccc(CC[NH2+]C[C@H](O)COc2ccc(O)cc2)cc1)c1ccccc1 ZINC000043013395 563116647 /nfs/dbraw/zinc/11/66/47/563116647.db2.gz VQTDLKUNWPJQBR-LADGPHEKSA-N 2 0 435.524 2.603 1 0 IFAFRP O=C(c1ccc(C(=O)N2CCC([C@@H]3CCC[NH2+]3)CC2)cc1)N1CCC([C@H]2CCC[NH2+]2)CC1 ZINC000096284336 563197252 /nfs/dbraw/zinc/19/72/52/563197252.db2.gz HTEPOQOWHCXEIX-PSWAGMNNSA-N 2 0 438.616 2.895 1 0 IFAFRP COC(=O)[C@H](Cc1cccc(C(N)=[NH2+])c1)[C@@H](C)NC(=O)c1ccc(-c2cc[n+](C)cc2)cc1 ZINC000013443066 562986670 /nfs/dbraw/zinc/98/66/70/562986670.db2.gz GJEPQTOOGGNJLG-UZUQRXQVSA-O 2 0 445.543 2.612 1 0 IFAFRP NC(=[NH2+])c1ccc(CNC(=O)c2cc3cc(N)ccc3n2Cc2cccc(C(N)=[NH2+])c2)cc1 ZINC000013474330 562988756 /nfs/dbraw/zinc/98/87/56/562988756.db2.gz XGQRUZDILYFBHA-UHFFFAOYSA-N 2 0 439.523 2.770 1 0 IFAFRP [NH3+][C@H]1CCCN(c2nc(Nc3ccc(Cl)c(Cl)c3)nc(N3CCC[C@H]([NH3+])C3)n2)C1 ZINC000040587750 563105557 /nfs/dbraw/zinc/10/55/57/563105557.db2.gz WQPZXTZTUZQOQG-STQMWFEESA-N 2 0 437.379 2.777 1 0 IFAFRP c1ccc(C[NH2+]Cc2ccc(C[N@@H+]3CCNCC[NH2+]CCc4cccc(n4)CC3)cc2)nc1 ZINC000045260049 563127656 /nfs/dbraw/zinc/12/76/56/563127656.db2.gz JNHUKKWCWSUTLU-UHFFFAOYSA-N 3 0 444.627 2.546 1 0 IFAFRP Cc1c(C)c(S(=O)(=O)N(CCCC[NH3+])OCCC[NH3+])c(C)c2c1OC(C)(C)CC2 ZINC000001655138 562924052 /nfs/dbraw/zinc/92/40/52/562924052.db2.gz YMWKZPYUSWRZGQ-UHFFFAOYSA-N 2 0 427.611 2.725 1 0 IFAFRP NC(=[NH2+])c1cccc(CNC(=O)c2cc3cc(N)ccc3n2Cc2cccc(C(N)=[NH2+])c2)c1 ZINC000013474310 562988753 /nfs/dbraw/zinc/98/87/53/562988753.db2.gz IXDNONYWPHTGPP-UHFFFAOYSA-N 2 0 439.523 2.770 1 0 IFAFRP CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCCCC[NH2+]CCCCC[NH3+] ZINC000013492673 562990712 /nfs/dbraw/zinc/99/07/12/562990712.db2.gz HZZMUVQZHXBSFB-QFIPXVFZSA-N 2 0 434.625 2.615 1 0 IFAFRP OC1(C[NH2+]Cc2ccccn2)CC[NH+](CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1 ZINC000026993926 563038830 /nfs/dbraw/zinc/03/88/30/563038830.db2.gz PUWRXPQTSPCWGI-UHFFFAOYSA-N 2 0 445.571 2.693 1 0 IFAFRP COC(=O)[C@H](Cc1cn(SC(C)(C)C)c2ccccc12)NC(=O)[C@@H]([NH3+])CCCC[NH3+] ZINC000029401279 563079323 /nfs/dbraw/zinc/07/93/23/563079323.db2.gz AGEVNELQBRAQOC-ROUUACIJSA-N 2 0 434.606 2.593 1 0 IFAFRP c1cc(N2CCOCC2)cc2[nH+]c(CCc3[nH]c4ccc(N5CCOCC5)cc4[nH+]3)[nH]c12 ZINC000029471174 563080592 /nfs/dbraw/zinc/08/05/92/563080592.db2.gz WMIYFWZVURGBNO-UHFFFAOYSA-N 2 0 432.528 2.898 1 0 IFAFRP C[NH+]1C[C@H]2CN(c3ccc4c(c3)C(=O)c3cc(N5C[C@@H]6C[N@H+](C)C[C@@H]6C5)ccc3-4)C[C@H]2C1 ZINC000038334776 563097433 /nfs/dbraw/zinc/09/74/33/563097433.db2.gz PRVQUHCHLVLICX-FGYAAKKASA-N 2 0 428.580 2.894 1 0 IFAFRP [NH3+]CCC[NH2+]CCCC[NH2+]CCCNS(=O)(=O)c1cc(Cl)c(Cl)cc1Cl ZINC000040576598 563105280 /nfs/dbraw/zinc/10/52/80/563105280.db2.gz LFRSJBLLWCPRPL-UHFFFAOYSA-N 3 0 445.844 2.623 1 0 IFAFRP O=C(c1ccc(C(=O)N2CCC([C@H]3CCC[NH2+]3)CC2)cc1)N1CCC([C@H]2CCC[NH2+]2)CC1 ZINC000096284337 563197250 /nfs/dbraw/zinc/19/72/50/563197250.db2.gz HTEPOQOWHCXEIX-DNQXCXABSA-N 2 0 438.616 2.895 1 0 IFAFRP O=C(c1ccc(C(=O)N2CCC([NH+]3CCCC3)CC2)o1)N1CCC([NH+]2CCCC2)CC1 ZINC000096284323 563197254 /nfs/dbraw/zinc/19/72/54/563197254.db2.gz CWHSXVLZCSVPNR-UHFFFAOYSA-N 2 0 428.577 2.680 1 0 IFAFRP C[C@H]1C[NH+]=C(c2ccc(-c3nc(-c4ccc(C5=[NH+]C[C@H](C)N5)cc4)nc(N(C)C)n3)cc2)N1 ZINC000001658585 562924129 /nfs/dbraw/zinc/92/41/29/562924129.db2.gz KUNUEPQNRDPWBI-HOTGVXAUSA-N 2 0 440.555 2.748 1 0 IFAFRP NC(=[NH2+])c1cccc(CNC(=O)c2cc3cc(O)ccc3n2Cc2cccc(C(N)=[NH2+])c2)c1 ZINC000004631092 562943355 /nfs/dbraw/zinc/94/33/55/562943355.db2.gz WQMLURUPDYUIKJ-UHFFFAOYSA-N 2 0 440.507 2.893 1 0 IFAFRP O=C([C@@H]1C[C@H](N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)C[NH2+]1)N1CCSC1 ZINC000028889007 563068307 /nfs/dbraw/zinc/06/83/07/563068307.db2.gz ROHCNTYQICMVSY-GOTSBHOMSA-N 2 0 436.625 2.657 1 0 IFAFRP [NH3+]CCC[NH2+]CCCC[NH2+]CCCNS(=O)(=O)c1ccc(Cl)c(Cl)c1Cl ZINC000038451963 563097874 /nfs/dbraw/zinc/09/78/74/563097874.db2.gz JJEYFUQHUDQCEW-UHFFFAOYSA-N 3 0 445.844 2.623 1 0 IFAFRP [NH3+][C@H](C(=O)Nc1ccc(CC[NH2+]C[C@H](O)COc2ccc(O)cc2)cc1)c1ccccc1 ZINC000043013393 563116637 /nfs/dbraw/zinc/11/66/37/563116637.db2.gz VQTDLKUNWPJQBR-UPVQGACJSA-N 2 0 435.524 2.603 1 0 IFAFRP C[NH2+][C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCC[N@H+](CCc2ccc(Cl)cc2)C1)C(C)(C)C ZINC000082151594 563173265 /nfs/dbraw/zinc/17/32/65/563173265.db2.gz NRCKEKHBXPOXNH-FFZOFVMBSA-N 2 0 437.028 2.602 1 0 IFAFRP