smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COC(=O)c1ccc2c(c1)NC(=O)C2=C(Nc1ccc(C[NH+](C)C)cc1)c1ccccc1 ZINC000003936363 562939532 /nfs/dbraw/zinc/93/95/32/562939532.db2.gz QXWNDTWKOGDJMG-VHXPQNKSSA-N 1 0 427.504 4.467 1 0 IIAFRO COc1ccc2c(c1)c1c(n2C)CN(c2ccc(OC)c(OCC[NH+]3CCCCC3)c2)C1=O ZINC000003987582 562940381 /nfs/dbraw/zinc/94/03/81/562940381.db2.gz XOSWZTBZHAOGQX-UHFFFAOYSA-N 1 0 449.551 4.221 1 0 IIAFRO Cc1[nH]nc2cnc(-c3cncc(OC[C@@H]([NH3+])Cc4cccc(C(F)(F)F)c4)c3)cc12 ZINC000006718675 562948250 /nfs/dbraw/zinc/94/82/50/562948250.db2.gz UMTWTCVTRDYHQQ-KRWDZBQOSA-N 1 0 427.430 4.296 1 0 IIAFRO COCCNc1nc(C)nc2c1nc(-c1ccccc1)n2[C@@H]1CC[N@H+](Cc2ccccc2)C1 ZINC000008017528 562948865 /nfs/dbraw/zinc/94/88/65/562948865.db2.gz LNTNRHUSWAHDTG-JOCHJYFZSA-N 1 0 442.567 4.307 1 0 IIAFRO O=C(c1cn([C@@H]2CCC[N@H+](Cc3cccc(Oc4ccccc4)c3)C2)nn1)N1CCCC1 ZINC000012128878 562980905 /nfs/dbraw/zinc/98/09/05/562980905.db2.gz LKQWZDTUELJVIM-OAQYLSRUSA-N 1 0 431.540 4.144 1 0 IIAFRO O[C@@H](CC[NH+]1CCN(c2cccc3c2OCCO3)CC1)c1csc2ccc(F)cc21 ZINC000013491148 562990368 /nfs/dbraw/zinc/99/03/68/562990368.db2.gz HHHBXYJMJDRSJI-FQEVSTJZSA-N 1 0 428.529 4.057 1 0 IIAFRO COc1ccccc1N1CC[NH+](CCCCN2C(=O)c3cc4ccccc4cc3C2=O)CC1 ZINC000013526375 562991704 /nfs/dbraw/zinc/99/17/04/562991704.db2.gz YAWDPUHJRVVYKE-UHFFFAOYSA-N 1 0 443.547 4.047 1 0 IIAFRO COc1ccc(CCCCNC(=O)c2ccccc2C[NH2+]CCc2ccc(O)cc2)cc1 ZINC000013589118 562996171 /nfs/dbraw/zinc/99/61/71/562996171.db2.gz GEJLRASOQVACGU-UHFFFAOYSA-N 1 0 432.564 4.486 1 0 IIAFRO O=S(=O)(c1ccccc1)N1CC=C(c2ccc3[nH]cc(CC[NH+]4CCCC4)c3c2)CC1 ZINC000013589453 562996402 /nfs/dbraw/zinc/99/64/02/562996402.db2.gz RVMLSNPRZLDBQM-UHFFFAOYSA-N 1 0 435.593 4.284 1 0 IIAFRO COc1cc(C[NH2+][C@@H]2CO[C@H](C(c3ccccc3)c3ccccc3)C[C@H]2O)cc(OC)c1 ZINC000013648559 562998806 /nfs/dbraw/zinc/99/88/06/562998806.db2.gz MYJXITMYZFOWIL-CYXNTTPDSA-N 1 0 433.548 4.144 1 0 IIAFRO NC1=[NH+]C[C@H](Cc2ccc(O)cc2)N1CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000013662141 562999924 /nfs/dbraw/zinc/99/99/24/562999924.db2.gz KQKWGPIBEGEBFO-INIZCTEOSA-N 1 0 431.380 4.214 3 0 IIAFRO C[N@H+](CCOCCNC(=S)NC(=O)c1ccc(-c2ccccc2)cc1)Cc1ccccc1 ZINC000013742420 563003378 /nfs/dbraw/zinc/00/33/78/563003378.db2.gz ZBLLEFQVHGEIDU-UHFFFAOYSA-N 1 0 447.604 4.107 1 0 IIAFRO CC(CC(=O)N1CCC[C@H]1C(=O)NCC1CCC([NH3+])CC1)(c1ccccc1)c1ccccc1 ZINC000013766201 563005742 /nfs/dbraw/zinc/00/57/42/563005742.db2.gz UKNFGTDGTJBATH-MTQWGCILSA-N 1 0 447.623 4.007 1 0 IIAFRO Cc1cccc(Cl)c1Nc1nc2ccc(NCCN3CCOCC3)cc2n2c[nH+]cc12 ZINC000013860320 563012423 /nfs/dbraw/zinc/01/24/23/563012423.db2.gz UDYOEGZFPHBITI-UHFFFAOYSA-N 1 0 436.947 4.332 1 0 IIAFRO COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CC[N@@H+](Cc1ccc(Br)cc1)C2 ZINC000013980975 563014151 /nfs/dbraw/zinc/01/41/51/563014151.db2.gz URQINEVTSBSJOX-LEDOBFOHSA-N 1 0 442.353 4.183 1 0 IIAFRO COc1ccc(CN(CCN2CC[NH+](CCCc3ccccc3)CC2)c2ccccn2)cc1 ZINC000022925655 563025945 /nfs/dbraw/zinc/02/59/45/563025945.db2.gz MRYOBMPKEQQIMU-UHFFFAOYSA-N 1 0 444.623 4.347 1 0 IIAFRO O[C@@H]1CCCC[C@H]1C[NH+]1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000022927551 563026134 /nfs/dbraw/zinc/02/61/34/563026134.db2.gz FEVPYBAQJXRXBI-WIOPSUGQSA-N 1 0 444.566 4.240 1 0 IIAFRO O=C1CCCC[C@H]1C[NH+]1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000022927472 563026160 /nfs/dbraw/zinc/02/61/60/563026160.db2.gz QCSMZUDZLGLVEL-QFIPXVFZSA-N 1 0 442.550 4.448 1 0 IIAFRO COc1ccccc1N1CCN(CC[NH2+]Cc2coc(-c3ccc4ccccc4c3)n2)CC1 ZINC000022930293 563026249 /nfs/dbraw/zinc/02/62/49/563026249.db2.gz XISSXEYXFUJWDA-UHFFFAOYSA-N 1 0 442.563 4.415 1 0 IIAFRO COc1ccccc1[C@@H](CNC(=O)Cc1ccccc1)N1CC[NH+](C2CCCCC2)CC1 ZINC000022940869 563026792 /nfs/dbraw/zinc/02/67/92/563026792.db2.gz YYXOHTNVIPISIW-RUZDIDTESA-N 1 0 435.612 4.046 1 0 IIAFRO O=C1CC2(CCCC2)CC(=O)N1CCCC[NH2+]C[C@@H]1COc2c(ccc3ccccc32)O1 ZINC000026025300 563028751 /nfs/dbraw/zinc/02/87/51/563028751.db2.gz CPZXZWSBPRKTEA-HXUWFJFHSA-N 1 0 436.552 4.059 1 0 IIAFRO Cc1cc(O)cc(C)c1C[C@H]([NH3+])C(=O)N[C@@H]1CCNc2ccc(Cc3ccccc3)cc21 ZINC000026646695 563034575 /nfs/dbraw/zinc/03/45/75/563034575.db2.gz VTFUYBNMSGPAQU-AZGAKELHSA-N 1 0 429.564 4.143 1 0 IIAFRO COc1ccc([C@@H]2Sc3c(Cl)c(Cl)ccc3N(CC[NH+](C)C)C(=O)[C@@H]2O)cc1 ZINC000027732655 563046225 /nfs/dbraw/zinc/04/62/25/563046225.db2.gz IJGMQGJBRDNOQJ-MSOLQXFVSA-N 1 0 441.380 4.105 1 0 IIAFRO O=C1c2ccccc2C(=O)N1CCn1c2cc(Cl)c(Cl)cc2nc1C1CC[NH2+]CC1 ZINC000028228314 563051825 /nfs/dbraw/zinc/05/18/25/563051825.db2.gz JIUOODMCXOGQAA-UHFFFAOYSA-N 1 0 443.334 4.106 1 0 IIAFRO CC[C@H](Oc1cc(C)ccc1Cl)[C@H](O)C[NH+]1CCC(n2c(=O)[nH]c3ccccc32)CC1 ZINC000028352288 563053227 /nfs/dbraw/zinc/05/32/27/563053227.db2.gz QQKDFOMOMVSUHG-YADHBBJMSA-N 1 0 443.975 4.147 1 0 IIAFRO Nc1ccc(S(=O)(=O)n2cc([C@H]3CC[N@H+](Cc4ccccc4)C3)c3ccccc32)cc1 ZINC000028526108 563056896 /nfs/dbraw/zinc/05/68/96/563056896.db2.gz WABXECNSEHBCHO-FQEVSTJZSA-N 1 0 431.561 4.450 1 0 IIAFRO C[N@@H+]1CCC[C@@H]1Cc1cn(S(=O)(=O)c2ccc(Br)s2)c2ccccc12 ZINC000028526591 563056992 /nfs/dbraw/zinc/05/69/92/563056992.db2.gz WHTNHGVUIQLFEJ-CQSZACIVSA-N 1 0 439.400 4.339 1 0 IIAFRO O=C(CC[NH+]1CCN(Cc2ccc(Cl)c(Cl)c2)CC1)Nc1ccc(F)cc1F ZINC000028647133 563060899 /nfs/dbraw/zinc/06/08/99/563060899.db2.gz WYNLOFNDLYJIQC-UHFFFAOYSA-N 1 0 428.310 4.418 1 0 IIAFRO CC[N@H+](CCCCOC(=O)c1ccc2c(c1)OCO2)[C@H]1CCc2cc(OC)ccc2C1 ZINC000028765385 563063954 /nfs/dbraw/zinc/06/39/54/563063954.db2.gz YCHDTRCUVPRBMJ-NRFANRHFSA-N 1 0 425.525 4.240 1 0 IIAFRO COc1ccc(N2Cc3c(c4cccc(F)c4n3C)C2=O)cc1OCC[NH+]1CCCCC1 ZINC000028818828 563065080 /nfs/dbraw/zinc/06/50/80/563065080.db2.gz VIMNOFNQJAVUCO-UHFFFAOYSA-N 1 0 437.515 4.351 1 0 IIAFRO O=C(N[C@H]1CCc2ccc(CC[NH+]3CCN(c4nsc5ccccc54)CC3)cc21)C1CC1 ZINC000029038604 563071788 /nfs/dbraw/zinc/07/17/88/563071788.db2.gz GYVLPHYAFKCJIG-QHCPKHFHSA-N 1 0 446.620 4.175 1 0 IIAFRO COc1cc2c(cc1OC)C[N@H+](CCc1ccc(NC(=O)c3ccccc3N)cc1)CC2 ZINC000029062538 563073725 /nfs/dbraw/zinc/07/37/25/563073725.db2.gz TWOKPTYSAQWXIV-UHFFFAOYSA-N 1 0 431.536 4.139 1 0 IIAFRO CCc1ccc2c(c1)C(=O)Nc1cccnc1N2C(=O)CN1CCCC[C@@H]1C[NH+](CC)CC ZINC000029463675 563080218 /nfs/dbraw/zinc/08/02/18/563080218.db2.gz VZVIXQWQBRJQTH-HXUWFJFHSA-N 1 0 449.599 4.071 1 0 IIAFRO O=C1SC2(CCCC2)C(=O)N1CCCC[NH+]1CCN(c2nccc3ccsc32)CC1 ZINC000034186881 563085721 /nfs/dbraw/zinc/08/57/21/563085721.db2.gz RUENTAABOQZLLF-UHFFFAOYSA-N 1 0 444.626 4.207 1 0 IIAFRO Cc1n[nH]c2ccc(-c3nnc(NC[C@@H]([NH3+])Cc4cccc(C(F)(F)F)c4)s3)cc12 ZINC000034630766 563086460 /nfs/dbraw/zinc/08/64/60/563086460.db2.gz GGQSOEXSCZITMC-HNNXBMFYSA-N 1 0 432.475 4.391 1 0 IIAFRO C[NH+](C)[C@H]1CCN(c2ccc(-n3ncc4cc(-c5ccc(Cl)cc5)ccc4c3=O)cn2)C1 ZINC000035984682 563090589 /nfs/dbraw/zinc/09/05/89/563090589.db2.gz LQVKFCWAMKNRJH-QFIPXVFZSA-N 1 0 445.954 4.241 1 0 IIAFRO NC(=O)c1ccc(F)c2c1C[C@H]([N@H+](CCCc1c[nH]c3ccc(F)cc13)C1CCC1)CO2 ZINC000036248206 563092384 /nfs/dbraw/zinc/09/23/84/563092384.db2.gz PTXOOZZUDQZJHO-SFHVURJKSA-N 1 0 439.506 4.336 1 0 in-vitro IIAFRO CN(C)C(=[NH2+])c1ccc(C(=O)Nc2ccc(F)cc2C(=O)Nc2ccc(Cl)cn2)cc1 ZINC000038399632 563097645 /nfs/dbraw/zinc/09/76/45/563097645.db2.gz IHQRPLHGBMKDCU-UHFFFAOYSA-N 1 0 439.878 4.266 1 0 IIAFRO COc1ccc(CN2CC[NH+]([C@@H](c3ccccc3OC)[C@@H](O)c3ccccc3)CC2)cc1 ZINC000039238996 563098927 /nfs/dbraw/zinc/09/89/27/563098927.db2.gz LEMLVVIAHJNKGQ-SVBPBHIXSA-N 1 0 432.564 4.296 1 0 IIAFRO Oc1ccc2c3c1O[C@@H]1[C@H]4OC[C@@]4(CCc4ccccc4)C[C@@H]4[C@@H](C2)[N@@H+](CC2CC2)CC[C@]314 ZINC000040368861 563099428 /nfs/dbraw/zinc/09/94/28/563099428.db2.gz NYZTYOCWQZDJNH-CVJCWKNESA-N 1 0 443.587 4.469 1 0 IIAFRO CC(=O)N[C@@H](c1ccccc1)[C@H]1CC[N@@H+](C2CCN(C(=O)c3c(C)cccc3C)CC2)C1 ZINC000040394349 563100364 /nfs/dbraw/zinc/10/03/64/563100364.db2.gz MKJHYFAQGOCSLS-OZXSUGGESA-N 1 0 433.596 4.107 1 0 IIAFRO CC(=CC[n+]1cn(C)c2ncnc(N)c21)CC[C@]1(C)[C@@H](C)CC[C@@]2(C)C(CO)=CCC[C@@H]12 ZINC000040423168 563102625 /nfs/dbraw/zinc/10/26/25/563102625.db2.gz BKQXLKBEZUKCRP-NCDPUURDSA-N 1 0 438.640 4.336 1 0 IIAFRO CC[N@H+](C)CCN1c2ccc(Cl)cc2S[C@@H](c2ccc(OC)cc2)[C@H](OC)C1=O ZINC000040511636 563104395 /nfs/dbraw/zinc/10/43/95/563104395.db2.gz OSBBUKIFSYWUNJ-SFTDATJTSA-N 1 0 434.989 4.495 1 0 IIAFRO [NH3+][C@@H](CNC(=O)c1cc(Br)c(-c2ccnc3[nH]ccc32)s1)c1ccccc1 ZINC000040894973 563110328 /nfs/dbraw/zinc/11/03/28/563110328.db2.gz KBDZNPZEVVOHHM-INIZCTEOSA-N 1 0 441.354 4.484 1 0 IIAFRO Cc1nnc2n1-c1ccc(NC(=O)C3CC[NH+](Cc4cccc(Cl)c4)CC3)cc1CC2 ZINC000040898388 563110746 /nfs/dbraw/zinc/11/07/46/563110746.db2.gz ZKZKCJJYCUOIKT-UHFFFAOYSA-N 1 0 435.959 4.178 1 0 IIAFRO O=C(Nc1cccc(CN2CCC[N@@H+](Cc3ccc(O)cc3)CC2)c1)c1cccc(F)c1 ZINC000045187334 563122908 /nfs/dbraw/zinc/12/29/08/563122908.db2.gz BRKSCYIGPGDPRB-UHFFFAOYSA-N 1 0 433.527 4.492 1 0 IIAFRO CC(C)c1ccc(OC[C@H](O)C[N@H+](C)[C@@H](C)[C@H](O)c2ccccc2)c(Br)c1 ZINC000045190955 563123613 /nfs/dbraw/zinc/12/36/13/563123613.db2.gz KQTNLKHMCPUTIC-NBCNXNJRSA-N 1 0 436.390 4.366 1 0 IIAFRO O=C(Nc1ccc2c(c1)CCC2)c1nc(N2CCN(c3cc[nH+]cc3)CC2)ccc1Cl ZINC000045201396 563124745 /nfs/dbraw/zinc/12/47/45/563124745.db2.gz HAYLYBOHJXGHEV-UHFFFAOYSA-N 1 0 433.943 4.198 1 0 IIAFRO Cc1nc(SCc2cc(N3CCOCC3)cc(NCc3cccc(C)n3)[nH+]2)oc1C ZINC000045261093 563127824 /nfs/dbraw/zinc/12/78/24/563127824.db2.gz RRBWHLMSVHYMJF-UHFFFAOYSA-N 1 0 425.558 4.131 1 0 IIAFRO O=C1[C@H](Cc2ccccc2N2CC[NH2+]CC2)SCCN1c1ccc(Cl)c(Cl)c1 ZINC000045283521 563127939 /nfs/dbraw/zinc/12/79/39/563127939.db2.gz LCJMOOYZLAZDBK-FQEVSTJZSA-N 1 0 436.408 4.094 1 0 IIAFRO Cc1[nH]nc2cnc(-c3cncc(OC[C@@H]([NH3+])Cc4ccc(C(F)(F)F)cc4)c3)cc12 ZINC000045288596 563128679 /nfs/dbraw/zinc/12/86/79/563128679.db2.gz JNDMEBYAMKXPIA-KRWDZBQOSA-N 1 0 427.430 4.296 1 0 IIAFRO CCN(CC)C(=O)[C@H]1CCC[N@H+](CCCCC(=O)Nc2ccc(-c3cccnc3)cc2)C1 ZINC000045301012 563129188 /nfs/dbraw/zinc/12/91/88/563129188.db2.gz AOOVQLHGLQHWGN-QHCPKHFHSA-N 1 0 436.600 4.438 1 0 IIAFRO COc1ccc2nccc([C@@H](O)CN3CCC([NH2+]Cc4[nH]c5ccccc5c4F)CC3)c2c1 ZINC000045322381 563130445 /nfs/dbraw/zinc/13/04/45/563130445.db2.gz JNNZFLPGPNWQJO-VWLOTQADSA-N 1 0 448.542 4.151 1 0 IIAFRO CC(C)(Cc1ccc(-c2ccccc2)cc1)[NH2+]C[C@H](O)c1cc(O)cc2c1OCC(=O)N2 ZINC000045367663 563133152 /nfs/dbraw/zinc/13/31/52/563133152.db2.gz WXZVWAJZFAHQGG-QHCPKHFHSA-N 1 0 432.520 4.034 1 0 IIAFRO CCc1cc2c(cc1OS(N)(=O)=O)CC[C@H]1[C@@H]3CC[C@H](CC[NH+](C)C)[C@@]3(C)CC[C@H]21 ZINC000049066655 563137190 /nfs/dbraw/zinc/13/71/90/563137190.db2.gz PUGUUFOAEUUJPC-FFVWILKPSA-N 1 0 434.646 4.255 1 0 IIAFRO O=C(Nc1cc2cc[nH]c(=O)c2cc1Cl)[C@@H]1C[NH2+]C[C@@H]1c1ccc(Cl)cc1Cl ZINC000049109445 563138173 /nfs/dbraw/zinc/13/81/73/563138173.db2.gz NXWWCIVBMGLEIM-HUUCEWRRSA-N 1 0 436.726 4.430 1 0 IIAFRO Cc1nc2nc(C(=O)Nc3ccccc3)nn2c(-c2ccc(Cl)cc2Cl)c1C[NH3+] ZINC000058506137 563143716 /nfs/dbraw/zinc/14/37/16/563143716.db2.gz CGSRJSMKGGALNH-UHFFFAOYSA-N 1 0 427.295 4.118 1 0 IIAFRO Clc1ccccc1[C@H](c1nnnn1Cc1ccccc1)N1CCC[N@@H+](C2CCC2)CC1 ZINC000058592322 563145600 /nfs/dbraw/zinc/14/56/00/563145600.db2.gz HIRXBKGMDOMISH-HSZRJFAPSA-N 1 0 436.991 4.024 1 0 IIAFRO COc1ccc(CCNC(=O)Nc2nc([C@@H]([NH3+])CCc3ccccc3)cs2)cc1OC ZINC000061903794 563148020 /nfs/dbraw/zinc/14/80/20/563148020.db2.gz ALDWAWHNXPUECQ-SFHVURJKSA-N 1 0 440.569 4.157 3 0 IIAFRO COc1ccc([C@H](NC(=O)C2CC[NH+](CCOc3ccccc3)CC2)c2ccccn2)cc1 ZINC000061904516 563148171 /nfs/dbraw/zinc/14/81/71/563148171.db2.gz MMSRITLQIQRSBA-SANMLTNESA-N 1 0 445.563 4.087 3 0 IIAFRO COC(=O)c1c(C)csc1NC(=O)Cc1ccc(OCCC[NH+]2CCCCC2)cc1 ZINC000066074085 563157279 /nfs/dbraw/zinc/15/72/79/563157279.db2.gz IOBZIJYYPWNRQU-UHFFFAOYSA-N 1 0 430.570 4.279 1 0 IIAFRO COc1cc2cc(NC(=O)c3cc4ccccc4[nH]3)c(=O)oc2c(C)c1OCCC[NH+](C)C ZINC000072173174 563165138 /nfs/dbraw/zinc/16/51/38/563165138.db2.gz XZUCAYFIUVLUCA-UHFFFAOYSA-N 1 0 449.507 4.174 1 0 IIAFRO Cc1cc(C(=O)NC2CC[NH+]([C@@H](c3ccc(C(F)(F)F)cc3)c3cccnc3)CC2)[nH]n1 ZINC000072186254 563168167 /nfs/dbraw/zinc/16/81/67/563168167.db2.gz INOCKTCICJAZRE-NRFANRHFSA-N 1 0 443.473 4.116 1 0 IIAFRO C[C@@H]1CC[C@H](N2CC[C@@]3(C2)CN(C(=O)c2cc4ccc(F)cc4[nH]2)c2ccccc23)C[NH2+]1 ZINC000073219254 563170416 /nfs/dbraw/zinc/17/04/16/563170416.db2.gz MYPHZBOANNRFAS-OWWOZPERSA-N 1 0 432.543 4.051 1 0 IIAFRO CC[N@@H+]1CCC[C@H](N2CC[C@]3(C2)CN(C(=O)c2cc4cc(F)ccc4[nH]2)c2ccccc23)C1 ZINC000073219337 563170472 /nfs/dbraw/zinc/17/04/72/563170472.db2.gz IQJWKDBLIXZGGV-IDISGSTGSA-N 1 0 446.570 4.395 1 0 IIAFRO CNc1nc2ccccc2c(NCc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)n1 ZINC000084619245 563174566 /nfs/dbraw/zinc/17/45/66/563174566.db2.gz SCBYTKSKCHKPAG-UHFFFAOYSA-N 1 0 437.500 4.224 1 0 IIAFRO [NH3+]C1CCN(c2ccc(-c3nc4s[nH]c(C5CCCCC5)c-4c(=O)n3)c(F)c2)CC1 ZINC000084619156 563174606 /nfs/dbraw/zinc/17/46/06/563174606.db2.gz BIRFZKIJHKMWAB-UHFFFAOYSA-N 1 0 427.549 4.161 1 0 IIAFRO O[C@@H](CNc1ccccc1)C[NH+]1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000084835284 563179822 /nfs/dbraw/zinc/17/98/22/563179822.db2.gz DGLPPUKSBDCLOH-VWLOTQADSA-N 1 0 437.534 4.145 1 0 IIAFRO C[N@@H+]1CCC[C@@H]1CCNC(=O)c1ccc2c(c1)NC(=O)/C(=C/c1ccccc1F)S2 ZINC000095556574 563181575 /nfs/dbraw/zinc/18/15/75/563181575.db2.gz TYFNXKAGLYTLIQ-RHTHQAGFSA-N 1 0 425.529 4.125 1 0 IIAFRO C[C@@H](NC(=O)[C@H]1CCC[NH2+]1)c1ccc(Nc2ncc3cc(-c4ccncc4)ccc3n2)cc1 ZINC000095586026 563189068 /nfs/dbraw/zinc/18/90/68/563189068.db2.gz VNTPCWOWTJRXIO-MZNJEOGPSA-N 1 0 438.535 4.365 1 0 IIAFRO CCCc1sc(-c2ccc(OC)c(OCCF)c2)nc1CSc1nc(N)cc(N)[nH+]1 ZINC000095921211 563195061 /nfs/dbraw/zinc/19/50/61/563195061.db2.gz FZFMUZLLFBZGTQ-UHFFFAOYSA-N 1 0 449.577 4.366 1 0 in-vitro IIAFRO Cn1c2c(c3cc(S(=O)(=O)c4ccccc4)cc(OC(F)(F)F)c31)[C@H]1CC[C@@H](C2)[NH2+]1 ZINC000096175323 563196175 /nfs/dbraw/zinc/19/61/75/563196175.db2.gz KGVYAYXGQMFKGZ-BLLLJJGKSA-N 1 0 436.455 4.259 1 0 IIAFRO CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)C[NH2+][C@H]1CCCc2ccc(C(C)(C)C)cc21 ZINC000096282246 563197054 /nfs/dbraw/zinc/19/70/54/563197054.db2.gz OJNXNMKDWSYHGD-CCDWMCETSA-N 1 0 444.566 4.338 1 0 IIAFRO COc1ccccc1N1CC[NH+](CCCCOc2ccc3c(C)c(C)c(=O)oc3c2)CC1 ZINC000096929470 563198530 /nfs/dbraw/zinc/19/85/30/563198530.db2.gz ZFQNMWDSOWCBRB-UHFFFAOYSA-N 1 0 436.552 4.400 1 0 IIAFRO COc1ccc2c(c1)CC[C@H]1C2=NN(C(C)=O)[C@@H]1c1ccc(OCC[NH+]2CCCC2)cc1 ZINC000096932196 563198814 /nfs/dbraw/zinc/19/88/14/563198814.db2.gz JADFRCNEVYMOAL-AZGAKELHSA-N 1 0 433.552 4.040 1 0 IIAFRO CNc1nc(-c2ccc(CC[NH+]3CCN(c4cnc5ccccc5n4)CC3)cc2)c(C)s1 ZINC000098082829 563200651 /nfs/dbraw/zinc/20/06/51/563200651.db2.gz WJVYHECATHVYID-UHFFFAOYSA-N 1 0 444.608 4.468 1 0 IIAFRO NC(=[NH2+])c1cccc(N[C@H](C(=O)Nc2ccc(N3CCCCC3=O)cc2)c2ccccc2)c1 ZINC000000596520 132227601 /nfs/dbraw/zinc/22/76/01/132227601.db2.gz PDEQARFHQBYMQI-DEOSSOPVSA-N 1 0 441.535 4.279 1 0 IIAFRO O=C(c1ccc(C[S@](=O)c2cccc(Cl)c2)o1)N1CCC([NH+]2CCCCC2)CC1 ZINC000020514577 526671745 /nfs/dbraw/zinc/67/17/45/526671745.db2.gz FSEFNXSEKFUSCR-GDLZYMKVSA-N 1 0 434.989 4.331 1 0 IIAFRO CCOc1cccc2c1CCC(=O)N2CCC[NH+]1CCN(c2cccc(Cl)c2)CC1 ZINC000000605840 562918758 /nfs/dbraw/zinc/91/87/58/562918758.db2.gz XUERVGJGYIHFQZ-UHFFFAOYSA-N 1 0 427.976 4.230 1 0 IIAFRO COc1ccc(N2CC[C@@H](c3ccc(OC)c(OCC[NH+]4CCCCC4)c3)C2=O)cc1F ZINC000003987185 562940417 /nfs/dbraw/zinc/94/04/17/562940417.db2.gz JZLJFPPMJZLDTF-FQEVSTJZSA-N 1 0 442.531 4.228 1 0 IIAFRO CCOC(=O)C1(C[C@@H]2CCCCO2)CC[NH+](Cc2c[nH]nc2-c2cccc(F)c2)CC1 ZINC000011935342 562979883 /nfs/dbraw/zinc/97/98/83/562979883.db2.gz UAZPMEHFUZMKTQ-NRFANRHFSA-N 1 0 429.536 4.320 3 0 IIAFRO CCN(C(=O)C1=C(C(=O)NCc2ccc(C(N)=[NH2+])cc2)CCC1)c1cc(Cl)ccc1C ZINC000013493942 562990996 /nfs/dbraw/zinc/99/09/96/562990996.db2.gz DUFXNSTYJDHYKJ-UHFFFAOYSA-N 1 0 438.959 4.082 1 0 IIAFRO C[N@@H+]1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@]2(O)Cc1cc(-c2ccc(Cl)cc2)cnc1[C@@H]3O5 ZINC000013559696 562993948 /nfs/dbraw/zinc/99/39/48/562993948.db2.gz YMQBQNZSHDBDTL-IFKAHUTRSA-N 1 0 446.934 4.027 1 0 IIAFRO COc1cc2c(cc1OC)C(=O)C[C@H](C[NH+]1CCC(C(=O)c3ccc(F)cc3)CC1)C2 ZINC000013589203 562996288 /nfs/dbraw/zinc/99/62/88/562996288.db2.gz LIGTZTZBNDYZHF-MRXNPFEDSA-N 1 0 425.500 4.183 1 0 IIAFRO O=S(=O)(Nc1ccc2[nH]cc(C[C@H]3CCC[NH2+]3)c2c1)c1ccc(Br)cc1 ZINC000013607630 562997422 /nfs/dbraw/zinc/99/74/22/562997422.db2.gz MCMCQTRQPVYKPN-OAHLLOKOSA-N 1 0 434.359 4.026 1 0 IIAFRO [NH2+]=C(NCCCc1c[nH]cn1)NCC[C@@H](c1ccccn1)c1ccc(Cl)cc1Cl ZINC000013816145 563009293 /nfs/dbraw/zinc/00/92/93/563009293.db2.gz XRPIJWCQNWUHIE-GOSISDBHSA-N 1 0 431.371 4.380 1 0 IIAFRO [NH3+]CCCCCCOc1ccc(C(=O)N2CCC(N3c4ccccc4CCC3=O)CC2)cc1 ZINC000013832054 563011368 /nfs/dbraw/zinc/01/13/68/563011368.db2.gz IVFMZVXWTHFBDR-UHFFFAOYSA-N 1 0 449.595 4.169 1 0 IIAFRO O=C(NC1CC[NH+](CC2CCCCC2)CC1)[C@](O)(c1ccccc1)[C@@H]1CCC(F)(F)C1 ZINC000013835845 563012252 /nfs/dbraw/zinc/01/22/52/563012252.db2.gz OBBYKKSLZDOMNB-BWKNWUBXSA-N 1 0 434.571 4.471 1 0 IIAFRO COCCOc1cccc(C[N@@H+]2CC[C@H](c3cc4nc(C)cc(C(F)(F)F)n4n3)C2)c1 ZINC000019117132 563022393 /nfs/dbraw/zinc/02/23/93/563022393.db2.gz USOWJBGHEKSPOO-KRWDZBQOSA-N 1 0 434.462 4.071 1 0 IIAFRO CN(C)CC[N@H+](C)CCCN1C(=O)CS[C@H]1c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 ZINC000022939071 563026692 /nfs/dbraw/zinc/02/66/92/563026692.db2.gz XUQZQMSJCQZBRO-QHCPKHFHSA-N 1 0 449.705 4.445 1 0 IIAFRO COc1ccc(Br)cc1-c1nc(CN[C@@H]2CC[N@H+](Cc3ccccc3)C2)co1 ZINC000026167966 563029320 /nfs/dbraw/zinc/02/93/20/563029320.db2.gz NPLOIWFMUHLKNW-GOSISDBHSA-N 1 0 442.357 4.477 1 0 IIAFRO C[C@@H]1CC(=O)N(c2ccccc2C(=O)OC[C@@H]2CCC[N@H+](CCCc3ccccc3)C2)C1=O ZINC000026383893 563031540 /nfs/dbraw/zinc/03/15/40/563031540.db2.gz NRYVVKQFWADNAT-IFMALSPDSA-N 1 0 448.563 4.088 1 0 IIAFRO O=C(c1ccc(F)cc1)C1CC[NH+](CCCOc2ccc3c(c2)occ(F)c3=O)CC1 ZINC000026752848 563036584 /nfs/dbraw/zinc/03/65/84/563036584.db2.gz YITLARJHFARLBX-UHFFFAOYSA-N 1 0 427.447 4.435 1 0 IIAFRO C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@@H](SCC[NH3+])CC[C@@]43C)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1 ZINC000027525245 563043128 /nfs/dbraw/zinc/04/31/28/563043128.db2.gz TUUAPVLYEIQWSS-WQFRYHCKSA-N 1 0 433.658 4.304 1 0 IIAFRO C=C1[NH2+]C(=C)C(C(=O)OCC)C(C2=CCN(C(=O)OC(C)(C)C)C=C2)C1C(=O)OCC ZINC000027725744 563045974 /nfs/dbraw/zinc/04/59/74/563045974.db2.gz GWVJVIHWJZBOKK-WENBPLFZSA-N 1 0 432.517 4.411 1 0 IIAFRO COc1ccc([C@@H]2Sc3c(Cl)c(Cl)ccc3N(CC[NH+](C)C)C(=O)[C@H]2O)cc1 ZINC000027732668 563046241 /nfs/dbraw/zinc/04/62/41/563046241.db2.gz IJGMQGJBRDNOQJ-ROUUACIJSA-N 1 0 441.380 4.105 1 0 IIAFRO CCCCNC(=O)Oc1ccc(C2=Nc3c(N)[nH+]c(NC(=O)OCC)cc3N[C@@H]2C)cc1 ZINC000028104112 563050727 /nfs/dbraw/zinc/05/07/27/563050727.db2.gz CPBQWBSDBLQYIE-CYBMUJFWSA-N 1 0 440.504 4.056 1 0 IIAFRO CC(C)([NH3+])C(=O)N[C@H](CCC1CCCCC1)C(=O)N1CCC2(CCc3ccccc32)CC1 ZINC000028258247 563052340 /nfs/dbraw/zinc/05/23/40/563052340.db2.gz LXMMCAMVSXZVFP-HSZRJFAPSA-N 1 0 439.644 4.076 1 0 IIAFRO C[N@@H+]1CCC[C@H]1Cc1cn(S(=O)(=O)c2ccc(Br)s2)c2ccccc12 ZINC000028524598 563056539 /nfs/dbraw/zinc/05/65/39/563056539.db2.gz WHTNHGVUIQLFEJ-AWEZNQCLSA-N 1 0 439.400 4.339 1 0 IIAFRO CCc1nc2ccc(OC3CCN(C(C)=[NH2+])CC3)cc2n1C/C=C/c1cc(N)ccc1O ZINC000028759313 563063551 /nfs/dbraw/zinc/06/35/51/563063551.db2.gz CHFMVKWHQQCVHZ-YNSYCDMWSA-N 1 0 433.556 4.440 1 0 IIAFRO CNC(=O)c1ccc(C[NH+]2CCC(c3ccc(C(=O)Nc4ccccc4N)cc3)CC2)cc1 ZINC000029048060 563072747 /nfs/dbraw/zinc/07/27/47/563072747.db2.gz PPIFUYCFGJGTGQ-UHFFFAOYSA-N 1 0 442.563 4.260 1 0 IIAFRO CCC[NH+](CCC)C[C@@H]1CCCCN1CC(=O)N1c2ccccc2C(=O)Nc2cccnc21 ZINC000029415709 563079984 /nfs/dbraw/zinc/07/99/84/563079984.db2.gz LKNIGFDMQKJKEG-FQEVSTJZSA-N 1 0 449.599 4.289 1 0 IIAFRO C[NH+]1CCC(Nc2cccc(S(=O)(=O)n3ccc4cc(Br)ccc43)c2)CC1 ZINC000035261917 563089750 /nfs/dbraw/zinc/08/97/50/563089750.db2.gz LZRVTRCCUYBTJW-UHFFFAOYSA-N 1 0 448.386 4.147 1 0 IIAFRO COc1ccc2nccc([C@@H](O)CN3CCC([NH2+]Cc4ccc5scnc5c4)CC3)c2c1 ZINC000038452189 563097825 /nfs/dbraw/zinc/09/78/25/563097825.db2.gz ZOZREBDNNWIUES-DEOSSOPVSA-N 1 0 448.592 4.141 1 0 IIAFRO CC[NH+](CC)CCCN1C(=O)C2=C(C1=O)N1c3ccccc3C[C@H]1c1cccc3ccn2c31 ZINC000040404391 563101164 /nfs/dbraw/zinc/10/11/64/563101164.db2.gz AOZADKZIGWYTEY-QFIPXVFZSA-N 1 0 440.547 4.028 1 0 IIAFRO COc1cc2c(cc1OC)C(=O)[C@@H](Oc1ccc(C(=O)CCC[NH+]3CCCCC3)cc1)C2 ZINC000040860319 563108034 /nfs/dbraw/zinc/10/80/34/563108034.db2.gz AEGALWVHTUOTTL-VWLOTQADSA-N 1 0 437.536 4.339 1 0 IIAFRO CCOc1ccc(-c2ccc(CCOc3ccc(NC(=O)[C@@](C)([NH3+])CO)cc3)cc2)cc1 ZINC000040901223 563111033 /nfs/dbraw/zinc/11/10/33/563111033.db2.gz JZPSNXNUZOIWJL-SANMLTNESA-N 1 0 434.536 4.022 1 0 IIAFRO O=C(CC1CC[NH+](Cc2ccc(-c3ccc(Cl)cc3)o2)CC1)N1CCC[C@@H](CO)C1 ZINC000043020459 563117163 /nfs/dbraw/zinc/11/71/63/563117163.db2.gz ZAXPNQCHLXWUKI-LJQANCHMSA-N 1 0 430.976 4.433 1 0 IIAFRO CCC[N@H+](CCN1CCN(c2ccc3[nH]ccc3c2)CC1)[C@@H]1CCc2ccc(O)cc2C1 ZINC000043120028 563118767 /nfs/dbraw/zinc/11/87/67/563118767.db2.gz SSHCPHXGSFGAOS-XMMPIXPASA-N 1 0 432.612 4.265 1 0 IIAFRO CCC[N@H+](CCN1CCN(c2cccc3ncccc32)CC1)[C@H]1CCc2ccc(O)cc2C1 ZINC000045254425 563127030 /nfs/dbraw/zinc/12/70/30/563127030.db2.gz MMWFSCPVPRCGOG-DEOSSOPVSA-N 1 0 444.623 4.332 1 0 IIAFRO Cc1[nH]nc2cnc(-c3cncc(OC[C@@H]([NH3+])Cc4ccc(Br)cc4)c3)cc12 ZINC000045261897 563127934 /nfs/dbraw/zinc/12/79/34/563127934.db2.gz GEQPMBZMQHOKIK-KRWDZBQOSA-N 1 0 438.329 4.040 1 0 IIAFRO CC(C)(Cc1ccc(-c2ccccc2)cc1)[NH2+]C[C@@H](O)c1cc(O)cc2c1OCC(=O)N2 ZINC000045367666 563133136 /nfs/dbraw/zinc/13/31/36/563133136.db2.gz WXZVWAJZFAHQGG-HSZRJFAPSA-N 1 0 432.520 4.034 1 0 IIAFRO O=C(Nc1cc2cc[nH]c(=O)c2cc1Cl)[C@H]1C[NH2+]C[C@@H]1c1cccc(C(F)(F)F)c1 ZINC000049035523 563136308 /nfs/dbraw/zinc/13/63/08/563136308.db2.gz YTLDKYRSLDUIMH-CVEARBPZSA-N 1 0 435.833 4.142 1 0 IIAFRO CNC(=O)Cn1c2ccccc2n(C2CC[NH+]([C@H]3CCCC4(CCCCC4)C3)CC2)c1=O ZINC000049054705 563137110 /nfs/dbraw/zinc/13/71/10/563137110.db2.gz BRUFUSCPTGDWCD-NRFANRHFSA-N 1 0 438.616 4.079 1 0 IIAFRO COc1ccc(C[C@H]([NH3+])c2csc(NC(=O)Nc3cc(OC)ccc3OC)n2)cc1 ZINC000061903723 563148006 /nfs/dbraw/zinc/14/80/06/563148006.db2.gz VXCUPUUBRPOZRF-INIZCTEOSA-N 1 0 428.514 4.055 3 0 IIAFRO C[C@H](O)[C@@H]1C(=O)N2CCc3c4ccccc4[nH]c3[C@@H]2C[C@@H]1[N@H+](C)Cc1ccc(Cl)cc1 ZINC000061924219 563149680 /nfs/dbraw/zinc/14/96/80/563149680.db2.gz PYXDDQSIFBRJLR-OBAATPRFSA-N 1 0 437.971 4.148 3 0 IIAFRO CC(C)CN1C(=O)CN(Cc2ccc(-c3ccc(F)c(C[NH+]4CCCCC4)n3)cc2)C1=O ZINC000072141063 563164519 /nfs/dbraw/zinc/16/45/19/563164519.db2.gz WCMVJSIVDUZGFJ-UHFFFAOYSA-N 1 0 438.547 4.294 1 0 IIAFRO O=C(NC1CC[NH+](Cc2ccccc2)CC1)c1[nH]c(C(F)(F)F)nc1-c1ccccc1 ZINC000072141397 563164717 /nfs/dbraw/zinc/16/47/17/563164717.db2.gz KRBXWSVJQLTICR-UHFFFAOYSA-N 1 0 428.458 4.490 3 0 IIAFRO Cc1cc(OCc2ccc(F)cc2F)c(Br)c(=O)n1-c1ccc(C[NH3+])cc1 ZINC000072142561 563164763 /nfs/dbraw/zinc/16/47/63/563164763.db2.gz JAFXDGNFYSNBTC-UHFFFAOYSA-N 1 0 435.268 4.224 1 0 IIAFRO O=C1CC(c2ccccc2)CC(=O)N1CCCC[NH+]1CCN(c2ccccc2Cl)CC1 ZINC000072172364 563165129 /nfs/dbraw/zinc/16/51/29/563165129.db2.gz LCQWPVVMQXWHCZ-UHFFFAOYSA-N 1 0 439.987 4.175 1 0 IIAFRO Cc1ccc(F)cc1Oc1c(C(=O)N2CC[NH2+]CC2)c2cc(O)cnc2n1-c1ccccc1 ZINC000072179930 563166669 /nfs/dbraw/zinc/16/66/69/563166669.db2.gz USWPHVRQAASSRK-UHFFFAOYSA-N 1 0 446.482 4.016 1 0 IIAFRO C=Cc1ccccc1Cn1nc(C)c(C[N@@H+](C)C[C@H](O)COc2ccc(OCC)cc2)c1C ZINC000072181700 563167316 /nfs/dbraw/zinc/16/73/16/563167316.db2.gz QNELBWWOJJNNKD-DEOSSOPVSA-N 1 0 449.595 4.462 1 0 IIAFRO C[C@H](NC(=O)CC[NH+]1CCC(c2nc(-c3ccccn3)no2)CC1)c1ccc(Cl)cc1 ZINC000073222582 563170704 /nfs/dbraw/zinc/17/07/04/563170704.db2.gz UQKBIHMOZPTCPX-INIZCTEOSA-N 1 0 439.947 4.232 1 0 IIAFRO CNc1nc(Nc2c(C)cc(C)cc2C)nc(NC2CC[NH+](Cc3ccncc3)CC2)n1 ZINC000084711239 563177380 /nfs/dbraw/zinc/17/73/80/563177380.db2.gz AABFIPXCNDBECC-UHFFFAOYSA-N 1 0 432.576 4.054 1 0 IIAFRO CCCS(=O)(=O)NCCCc1ccc2c(c1)[C@H](Cc1ccc(F)cc1)[C@H]([NH2+]CC)CC2 ZINC000088260945 563180320 /nfs/dbraw/zinc/18/03/20/563180320.db2.gz PSEURHOOYNKARX-LOSJGSFVSA-N 1 0 446.632 4.338 1 0 IIAFRO O=C(c1cc2c(cccc2OCCN2CC[NH2+]CC2)[nH]1)c1ccc(Oc2ccccc2)cc1 ZINC000095561275 563182380 /nfs/dbraw/zinc/18/23/80/563182380.db2.gz SMIHRNUDKRBREZ-UHFFFAOYSA-N 1 0 441.531 4.475 1 0 IIAFRO O=C(Cc1cnn(CC[NH+]2CCCCC2)c1C(F)(F)F)NCc1ccc(F)cc1Cl ZINC000095566119 563183411 /nfs/dbraw/zinc/18/34/11/563183411.db2.gz RKERPNWAGMSJCQ-UHFFFAOYSA-N 1 0 446.876 4.039 1 0 IIAFRO Cc1cc(O)cc(C)c1C[C@H]([NH3+])C(=O)N[C@@H]1CCNc2ccc(CCc3ccccc3)cc21 ZINC000095585718 563188967 /nfs/dbraw/zinc/18/89/67/563188967.db2.gz PAYPABWTCYOWGX-AHKZPQOWSA-N 1 0 443.591 4.337 1 0 IIAFRO Cn1cc(-c2ccc(CN3c4ccccc4[C@]4(CC[N@@H+](C5CCC5)C4)C3=O)c(F)c2)cn1 ZINC000095588837 563189452 /nfs/dbraw/zinc/18/94/52/563189452.db2.gz BQTIQOLOOCOXPC-AREMUKBSSA-N 1 0 430.527 4.269 1 0 IIAFRO Cc1cccc(-c2ccc([C@H]3[C@H](CO)[N@@H+]4CCCCN(C(=O)c5ccncc5)C[C@@H]34)cc2)c1 ZINC000095875663 563194854 /nfs/dbraw/zinc/19/48/54/563194854.db2.gz CTIVKHMDIGUBMH-GMQQYTKMSA-N 1 0 441.575 4.122 1 0 IIAFRO C[NH+]1CCN(c2cccc(Nc3nc4c(OCc5cccc(Cl)c5)cccn4n3)c2)CC1 ZINC000096169766 563195468 /nfs/dbraw/zinc/19/54/68/563195468.db2.gz QWEPJFLBYVYXQF-UHFFFAOYSA-N 1 0 448.958 4.457 1 0 IIAFRO O=c1n(CC[NH+]2CCC(Cc3c[nH]c4ccc(F)cc34)CC2)c2cccc3c2n1CCC3 ZINC000000587501 562918260 /nfs/dbraw/zinc/91/82/60/562918260.db2.gz SEWRNPYYJIOWLZ-UHFFFAOYSA-N 1 0 432.543 4.324 1 0 IIAFRO CC[NH+](CC)CCOC(=O)/C(=C/c1ccc(OC)cc1)c1cc(OC)c(OC)c(OC)c1 ZINC000005808065 562944700 /nfs/dbraw/zinc/94/47/00/562944700.db2.gz GFTYBVUQAYPGNQ-RCCKNPSSSA-N 1 0 443.540 4.147 1 0 IIAFRO COc1cc(/C=c2/c3ccccc3n3c2cc(-c2ccccc2)[n+]3C)cc(OC)c1OC ZINC000006001800 562945607 /nfs/dbraw/zinc/94/56/07/562945607.db2.gz IZKBGCJSOKHDCX-STZFKDTASA-N 1 0 425.508 4.158 1 0 IIAFRO COc1ccc(-c2n[nH]cc2[C@@H]2C[C@H]3CN(Cc4ccccc4C)C(=O)[C@]34CCC[N@H+]24)cc1 ZINC000012317037 562981153 /nfs/dbraw/zinc/98/11/53/562981153.db2.gz DOSPOODCDMFZJD-DDZLNHKNSA-N 1 0 442.563 4.332 3 0 IIAFRO C[S@@](=O)c1cccc(NC(=O)NCCC[NH+]2CCC(Cc3ccc(F)cc3)CC2)c1 ZINC000013443516 562986618 /nfs/dbraw/zinc/98/66/18/562986618.db2.gz FUVRNOAOLHLAAN-PMERELPUSA-N 1 0 431.577 4.029 1 0 IIAFRO Oc1ccc2c3c1O[C@H]1c4[nH]cc(-c5ccccc5)c4C[C@@]4(O)[C@@H](C2)[N@H+](CC2CC2)CC[C@]314 ZINC000013472201 562987847 /nfs/dbraw/zinc/98/78/47/562987847.db2.gz HELJBCMRZADMRA-CSZVXOJQSA-N 1 0 440.543 4.086 1 0 IIAFRO COc1cccc(OC)c1OCC[NH2+]C[C@@H]1CO[C@@H](C(c2ccccc2)c2ccccc2)O1 ZINC000013517489 562991130 /nfs/dbraw/zinc/99/11/30/562991130.db2.gz MPNXRNLTIOOSKE-AJTFRIOCSA-N 1 0 449.547 4.246 1 0 IIAFRO COc1cccc2c1C[C@]1(CCCC[N@@H+]1CCCCNC(=O)c1ccc(F)cc1)CO2 ZINC000013759921 563004789 /nfs/dbraw/zinc/00/47/89/563004789.db2.gz ZEVJZQFRPPUZBU-RUZDIDTESA-N 1 0 426.532 4.204 1 0 IIAFRO Cc1cccc(C)c1N1CCN(CCC2CC[NH+](C[C@@H]3COc4ccccc4O3)CC2)C1=O ZINC000013813714 563009149 /nfs/dbraw/zinc/00/91/49/563009149.db2.gz XEVPCWZBRVLBPV-HSZRJFAPSA-N 1 0 449.595 4.488 1 0 IIAFRO NC(=O)c1cccc2c(-c3cncc(OC[C@@H]([NH3+])Cc4c[nH]c5ccccc45)c3)cccc12 ZINC000014957549 563015939 /nfs/dbraw/zinc/01/59/39/563015939.db2.gz YWAMNVZBVJIQMD-IBGZPJMESA-N 1 0 436.515 4.431 1 0 IIAFRO COc1ccccc1N1CCN(CC[NH2+]Cc2coc(-c3cc4ccccc4o3)n2)CC1 ZINC000022033650 563025420 /nfs/dbraw/zinc/02/54/20/563025420.db2.gz JCBILKVEETVNCO-UHFFFAOYSA-N 1 0 432.524 4.008 1 0 IIAFRO c1ccc(N2CC[NH+](CCN3CCc4c5ccccc5[nH]c4[C@@H]3c3cccnc3)CC2)cc1 ZINC000022860452 563025749 /nfs/dbraw/zinc/02/57/49/563025749.db2.gz ZYQYXIGIRBGVPH-NDEPHWFRSA-N 1 0 437.591 4.333 1 0 IIAFRO C[NH+]1CCN(CCCNc2cc3nc(N)c(-c4c(Cl)cccc4Cl)cc3cn2)CC1 ZINC000022933821 563026461 /nfs/dbraw/zinc/02/64/61/563026461.db2.gz KAENRXVOSSXXKH-UHFFFAOYSA-N 1 0 445.398 4.235 1 0 IIAFRO COc1cc(C[C@H](C)[N@H+](C)Cc2ccccc2)c(OC)cc1I ZINC000026016292 563028616 /nfs/dbraw/zinc/02/86/16/563028616.db2.gz VUTIOUDXJLIQDY-AWEZNQCLSA-N 1 0 425.310 4.371 1 0 IIAFRO NC(=O)c1ccc2c(c1)CCO[C@@H]2CC[NH+]1CCC(c2nsc3cc(F)ccc32)CC1 ZINC000026499416 563032690 /nfs/dbraw/zinc/03/26/90/563032690.db2.gz QIPYUWJXXSEQGT-OAQYLSRUSA-N 1 0 439.556 4.418 1 0 IIAFRO CCN(CC)C(=S)c1[nH]c2c(c1C)C[C@@]1(c3cccc(O)c3)CC[N@@H+](CC)C[C@@H]1C2 ZINC000026746435 563036454 /nfs/dbraw/zinc/03/64/54/563036454.db2.gz OKEJUUXCJQLBBK-UQBPGWFLSA-N 1 0 425.642 4.424 1 0 IIAFRO CC[C@H](/C=C/C(=O)OCC[NH+](C)C)[C@@]1(C)CC[C@@H]2[C@@H](CC[C@@H]3C[C@@H](O)CC[C@@]32C)C1=O ZINC000026824443 563037082 /nfs/dbraw/zinc/03/70/82/563037082.db2.gz IJRWRMFNPYXLPH-GDVSOLFFSA-N 1 0 433.633 4.236 1 0 IIAFRO O=C(C[C@H]1c2ccccc2[NH+]=C(N2CCOCC2)N1c1ccccc1)NCc1ccccc1 ZINC000027087742 563039239 /nfs/dbraw/zinc/03/92/39/563039239.db2.gz AOVVNXHGLKHYAS-VWLOTQADSA-N 1 0 440.547 4.274 1 0 IIAFRO CC[NH+](CC)CCN1c2ccc(Cl)cc2S[C@H](c2ccc(OC)cc2)[C@H](O)C1=O ZINC000027736389 563046359 /nfs/dbraw/zinc/04/63/59/563046359.db2.gz QDYPFYYQCPPKQF-LEWJYISDSA-N 1 0 434.989 4.231 1 0 IIAFRO COc1ccc([C@H]2Sc3ccc(Cl)cc3N(CC[NH+](C)C)C(=O)[C@@H]2OC(C)=O)cc1 ZINC000027745492 563046618 /nfs/dbraw/zinc/04/66/18/563046618.db2.gz NFZYSDWLIOQBHJ-NHCUHLMSSA-N 1 0 448.972 4.022 1 0 IIAFRO CC[C@]12CCC[C@H]3[C@H](C(=O)NCC[NH+]4CCCC4)Cc4c5cc(O)ccc5n(c4[C@H]31)C(=O)C2 ZINC000027893218 563048048 /nfs/dbraw/zinc/04/80/48/563048048.db2.gz VGEXJDZCWUMRFN-XOBMUCMJSA-N 1 0 449.595 4.055 1 0 IIAFRO Clc1ccc(-c2nc3c(ncnc3N3C[C@@H]4CC[N@H+](Cc5ccccc5)[C@@H]4C3)o2)cn1 ZINC000028113184 563050937 /nfs/dbraw/zinc/05/09/37/563050937.db2.gz BEZADOVZHRCEFY-ZWKOTPCHSA-N 1 0 432.915 4.044 1 0 IIAFRO CC[C@@H](Oc1cc(C)ccc1Cl)[C@H](O)C[NH+]1CCC(n2c(=O)[nH]c3ccccc32)CC1 ZINC000028352283 563053209 /nfs/dbraw/zinc/05/32/09/563053209.db2.gz QQKDFOMOMVSUHG-FGZHOGPDSA-N 1 0 443.975 4.147 1 0 IIAFRO CCNC(=O)c1ccc(C(c2cnccn2)=C2C[C@H]3CC[C@@H](C2)[N@H+]3Cc2ccoc2)cc1 ZINC000028372474 563053836 /nfs/dbraw/zinc/05/38/36/563053836.db2.gz GJWYONVIVIVPRK-ZRZAMGCNSA-N 1 0 428.536 4.448 1 0 IIAFRO CCC(=O)N(c1ccccc1)C1CCN(C(=O)[C@@H]([NH3+])Cc2ccc3ccccc3c2)CC1 ZINC000028703160 563061595 /nfs/dbraw/zinc/06/15/95/563061595.db2.gz AFTDOBSJNHHDAP-VWLOTQADSA-N 1 0 429.564 4.144 1 0 IIAFRO COc1ccccc1COc1ccc(OCCC[NH+]2CCCCC2)cc1C(=O)N(C)C ZINC000028703652 563061843 /nfs/dbraw/zinc/06/18/43/563061843.db2.gz VENXBZSBSZLMHU-UHFFFAOYSA-N 1 0 426.557 4.231 1 0 IIAFRO CN1C[C@H](O)C[C@H]1C[NH+]1CCC(c2cc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)CC1 ZINC000029125616 563074350 /nfs/dbraw/zinc/07/43/50/563074350.db2.gz ZNBNJCAWDLATQW-XZOQPEGZSA-N 1 0 434.559 4.127 1 0 IIAFRO Cc1ccc([C@@H]2C[C@H]3CC[C@@H]([C@@H]2C(=O)OC/C=C\I)[N@@H+]3C)cc1 ZINC000036177185 563091541 /nfs/dbraw/zinc/09/15/41/563091541.db2.gz JYVUVBBGJVSAKX-ZBHGBHFLSA-N 1 0 425.310 4.053 1 0 IIAFRO C[NH+](C)CCN[C@H](C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1 ZINC000034804156 563087764 /nfs/dbraw/zinc/08/77/64/563087764.db2.gz QJBRFCROHHUSOP-SFHVURJKSA-N 1 0 447.423 4.233 1 0 IIAFRO Clc1ccc(-c2nc3c(ncnc3N3C[C@H]4[C@@H](CC[N@@H+]4Cc4ccccc4)C3)o2)cn1 ZINC000036338422 563092926 /nfs/dbraw/zinc/09/29/26/563092926.db2.gz BEZADOVZHRCEFY-ROUUACIJSA-N 1 0 432.915 4.044 1 0 IIAFRO CCCC[N@H+](Cc1cccc(Cl)c1)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000040406627 563101306 /nfs/dbraw/zinc/10/13/06/563101306.db2.gz LFZSLJJHJDVWCW-QFIPXVFZSA-N 1 0 434.918 4.400 1 0 IIAFRO CC[NH+](CC)CCCC(=O)c1ccc(O[C@H]2Cc3cc(OC)c(OC)cc3C2=O)cc1 ZINC000040848253 563107802 /nfs/dbraw/zinc/10/78/02/563107802.db2.gz IAVYLAZBAFDIRN-DEOSSOPVSA-N 1 0 425.525 4.195 1 0 IIAFRO COc1ccc(C(=O)Nc2cc(C[NH+](C)C)cc(-c3nc4ncccc4o3)c2)cc1OC ZINC000040892294 563109961 /nfs/dbraw/zinc/10/99/61/563109961.db2.gz FFAIJUSMYFIICI-UHFFFAOYSA-N 1 0 432.480 4.221 1 0 IIAFRO COc1ccc(N)c([C@H]2c3cc(OC)c(OC)cc3CC[N@H+]2CCOc2ccccc2)c1 ZINC000040900199 563110902 /nfs/dbraw/zinc/11/09/02/563110902.db2.gz VJZFDRVFVFTTIM-AREMUKBSSA-N 1 0 434.536 4.321 1 0 IIAFRO CCCC[N@H+](Cc1ccccc1Cl)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000040916143 563111354 /nfs/dbraw/zinc/11/13/54/563111354.db2.gz HTECLVGPBIKBCN-QFIPXVFZSA-N 1 0 434.918 4.400 1 0 IIAFRO c1ccc2c(c1)c1c(n2CCc2nnnn2CC[NH+]2CCCC2)-c2ccccc2SCC1 ZINC000040938407 563113192 /nfs/dbraw/zinc/11/31/92/563113192.db2.gz AAUVLIMIODUMQN-UHFFFAOYSA-N 1 0 444.608 4.282 1 0 IIAFRO COc1ccccc1N1CCN([C@@H](C(=O)NCc2ccc(C)cc2)c2ccc(C)cc2)CC1 ZINC000045194464 563124197 /nfs/dbraw/zinc/12/41/97/563124197.db2.gz QZUIJFHJDPKUOG-HHHXNRCGSA-N 1 0 443.591 4.492 1 0 IIAFRO OCCN1CC[NH+](Cc2cccc(-c3cccc(-c4nc5cc(F)ccc5[nH]4)c3)c2)CC1 ZINC000045202923 563125229 /nfs/dbraw/zinc/12/52/29/563125229.db2.gz KGSIRZKSSUNYLU-UHFFFAOYSA-N 1 0 430.527 4.146 1 0 IIAFRO O=C(Cc1cccc(Cl)c1)N1CCc2cc3nccc(N4CC[N@@H+]5CCC[C@H]5C4)c3cc21 ZINC000045321781 563130312 /nfs/dbraw/zinc/13/03/12/563130312.db2.gz CFIOKEDHDZOKDR-NRFANRHFSA-N 1 0 446.982 4.304 1 0 IIAFRO CC(C)C[N@H+](CCCc1c[nH]c2ccc(F)cc12)[C@@H]1COc2ccc3c(c2C1)C(=O)NC3 ZINC000045349920 563132133 /nfs/dbraw/zinc/13/21/33/563132133.db2.gz IOBJMHIZVYPHEW-FQEVSTJZSA-N 1 0 435.543 4.445 1 0 IIAFRO CNC(=O)CN1c2ccccc2C2(CC[NH+](C3CCC(C(C)(C)C)CC3)CC2)OC1=O ZINC000049032402 563135864 /nfs/dbraw/zinc/13/58/64/563135864.db2.gz QADYXKXNIZNKPA-UHFFFAOYSA-N 1 0 427.589 4.285 1 0 IIAFRO COc1ccc(Sc2ccc(-c3ccc(CCC([NH3+])(CO)CO)cc3)c(F)c2)cc1 ZINC000049055411 563137205 /nfs/dbraw/zinc/13/72/05/563137205.db2.gz OIKXKFYHQLAZPA-UHFFFAOYSA-N 1 0 427.541 4.267 1 0 IIAFRO O=C(Cc1ccccc1)C1(c2ccccc2)CC[NH+]([C@@H]2Cc3ccccc3C[C@H]2O)CC1 ZINC000049071702 563137862 /nfs/dbraw/zinc/13/78/62/563137862.db2.gz ULQYUDFERVDZPP-KAYWLYCHSA-N 1 0 425.572 4.360 1 0 IIAFRO COc1ccc2c3c1O[C@H]1[C@H]4OC[C@@]4(CCCc4ccccc4)C[C@H]4[C@@H](C2)[N@@H+](C)CC[C@]314 ZINC000058534989 563144123 /nfs/dbraw/zinc/14/41/23/563144123.db2.gz NBXXGHGXGUQPJP-PLKRFOHOSA-N 1 0 431.576 4.382 1 0 IIAFRO O=C(NCC1CC[NH+](Cc2ccccc2)CC1)c1cn(Cc2ccc3ccccc3c2)nn1 ZINC000058581714 563145089 /nfs/dbraw/zinc/14/50/89/563145089.db2.gz CZHQSEUDRZXQPT-UHFFFAOYSA-N 1 0 439.563 4.122 1 0 IIAFRO C[NH+](C)[C@@H]1CCc2c(c3ccccc3n2S(=O)(=O)c2ccc(Br)cc2)C1 ZINC000060325484 563147005 /nfs/dbraw/zinc/14/70/05/563147005.db2.gz JYALINAZNWGRCN-OAHLLOKOSA-N 1 0 433.371 4.060 1 0 IIAFRO Cc1cc2c(cc1OCCC[NH+]1CCN(c3cccc4cc(F)ccc43)CC1)C(=O)NC2 ZINC000064513566 563154205 /nfs/dbraw/zinc/15/42/05/563154205.db2.gz QHUHMRAZOMFJRX-UHFFFAOYSA-N 1 0 433.527 4.122 1 0 IIAFRO O=C1NCc2ccc(OCCCC[NH+]3CCN(c4cccc5cccc(F)c54)CC3)cc21 ZINC000064527772 563154689 /nfs/dbraw/zinc/15/46/89/563154689.db2.gz NNTYWLSMUTYNRH-UHFFFAOYSA-N 1 0 433.527 4.204 1 0 IIAFRO O=C1NCc2cc(Cl)c(OCCC[NH+]3CCN(c4cccc5ccccc54)CC3)cc21 ZINC000064539556 563155113 /nfs/dbraw/zinc/15/51/13/563155113.db2.gz CNFSPPDVZAYHDT-UHFFFAOYSA-N 1 0 435.955 4.328 1 0 IIAFRO O=C1NCc2ccc(OCCC[NH+]3CCN(c4cccc5ccccc54)CC3)c(Cl)c21 ZINC000064540290 563155241 /nfs/dbraw/zinc/15/52/41/563155241.db2.gz ZWIOIIOCCRESNK-UHFFFAOYSA-N 1 0 435.955 4.328 1 0 IIAFRO CC[NH+](CC)CCN(C(=O)OC)c1ccc(-n2ccc(OCc3ccccc3)cc2=O)cc1 ZINC000066058867 563156850 /nfs/dbraw/zinc/15/68/50/563156850.db2.gz LLBBAYRFUOMWOT-UHFFFAOYSA-N 1 0 449.551 4.331 1 0 IIAFRO CC1(C)CC(NC(=O)C(=O)Nc2ccc(Cl)c(OCc3ccccc3)c2)CC(C)(C)[NH2+]1 ZINC000066252058 563160090 /nfs/dbraw/zinc/16/00/90/563160090.db2.gz CJGBRBFQENMLKR-UHFFFAOYSA-N 1 0 443.975 4.283 1 0 IIAFRO COc1ccc2cc3[n+](cc2c1OC(=O)c1cccs1)CCc1cc2c(cc1-3)OCO2 ZINC000071282087 563161524 /nfs/dbraw/zinc/16/15/24/563161524.db2.gz PSRWTDYMSLNIBE-UHFFFAOYSA-N 1 0 432.477 4.368 1 0 IIAFRO COC(=O)C1(CNC(=O)c2cc(Cl)cc(Cl)c2)CC[NH+](CCc2ccccc2)CC1 ZINC000072139759 563164460 /nfs/dbraw/zinc/16/44/60/563164460.db2.gz GNWNBPWFOLWNDI-UHFFFAOYSA-N 1 0 449.378 4.221 1 0 IIAFRO Cc1ccc(F)cc1Oc1c(C(=O)N2CC[NH2+]CC2)c2ncccc2n1-c1ccccc1 ZINC000072183695 563167650 /nfs/dbraw/zinc/16/76/50/563167650.db2.gz HDEHLTZZFKVMQF-UHFFFAOYSA-N 1 0 430.483 4.311 1 0 IIAFRO CC(C)([NH3+])C(=O)N1CCn2c(Nc3ccc(F)cc3)c(-c3ccc(F)cc3)nc2C1(C)C ZINC000084729713 563178423 /nfs/dbraw/zinc/17/84/23/563178423.db2.gz IDXDHJWTWYCAHI-UHFFFAOYSA-N 1 0 439.510 4.387 1 0 IIAFRO CC[N@@H+]1CCC[C@@H]1CNC(=O)c1ccc2c(c1)NC(=O)/C(=C/c1c(F)cccc1F)S2 ZINC000095556685 563181550 /nfs/dbraw/zinc/18/15/50/563181550.db2.gz LFXUVASFWMONBG-OFNOZLENSA-N 1 0 443.519 4.264 1 0 IIAFRO Nc1ncc(-c2ccc(C(=O)N3CC[NH2+]CC3)cc2)cc1-c1ccc(C(F)(F)F)cc1 ZINC000095580396 563187299 /nfs/dbraw/zinc/18/72/99/563187299.db2.gz RVCDGNPKKGACSU-UHFFFAOYSA-N 1 0 426.442 4.062 1 0 IIAFRO Cc1cc(NCC[NH+](C)C)cc(C)c1-c1cnnc(NCc2nc3cc(O)ccc3s2)n1 ZINC000095582512 563187970 /nfs/dbraw/zinc/18/79/70/563187970.db2.gz CSKKEXMNKSRGOQ-UHFFFAOYSA-N 1 0 449.584 4.056 1 0 IIAFRO Cc1ccccc1CN1CCC([NH+]2C[C@@H]3CC(n4c5ccccc5[nH]c4=O)C[C@H]3C2)CC1 ZINC000095596227 563191440 /nfs/dbraw/zinc/19/14/40/563191440.db2.gz QRRQQYRPTIHQKL-VXKWHMMOSA-N 1 0 430.596 4.186 1 0 IIAFRO COc1ccc2cc1-c1cc(ccc1OC)[C@@H]1C[C@@H](O)C[C@@H]3CCC[C@H](C[C@H](O)CC2)[N@H+]31 ZINC000085511838 291384015 /nfs/dbraw/zinc/38/40/15/291384015.db2.gz VGYYIDCLTXFNGW-SDPNRYTFSA-N 1 0 437.580 4.487 1 0 biogenic,in-vitro IIAFRO O=C1CC[C@@](c2ccccc2)(C2CC[NH+](Cc3ccc(Br)cc3)CC2)C(=O)N1 ZINC000003644233 562937301 /nfs/dbraw/zinc/93/73/01/562937301.db2.gz KIBLABCMQPRMIQ-HSZRJFAPSA-N 1 0 441.369 4.036 1 0 IIAFRO O=C1CC[C@@]2(OCCCc3ccccc3)[C@H]3Cc4cccc5c4[C@@]2(CC[N@@H+]3CC2CC2)[C@H]1O5 ZINC000003960039 562940122 /nfs/dbraw/zinc/94/01/22/562940122.db2.gz GJFLZGCDXSDABO-FFIOMTCJSA-N 1 0 443.587 4.477 1 0 IIAFRO CN(CCc1ccccn1)C(=O)c1ccc(OC2CC[NH+](CCc3ccccc3)CC2)cc1 ZINC000012307833 562981075 /nfs/dbraw/zinc/98/10/75/562981075.db2.gz PFHIYNBWZQIXDS-UHFFFAOYSA-N 1 0 443.591 4.482 3 0 IIAFRO CN1CCC([NH+]2CCC(Oc3cccc(C(=O)NCCC4=CCCCC4)c3)CC2)CC1 ZINC000012471765 562982213 /nfs/dbraw/zinc/98/22/13/562982213.db2.gz HBDNBFDWROQTEG-UHFFFAOYSA-N 1 0 425.617 4.244 1 0 IIAFRO COc1ccc([C@@H]2Cc3c(ccc(SC)c3OC)N(CC[NH+](C)C)C(=O)[C@@H]2C)cc1 ZINC000013450680 562987352 /nfs/dbraw/zinc/98/73/52/562987352.db2.gz ROYZRUNRLQMWFF-VQIMIIECSA-N 1 0 428.598 4.296 1 0 IIAFRO CCC[N@@H+]1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@]2(OC)Cc1c2ccccc2n(C)c1[C@@H]3O5 ZINC000013492431 562990647 /nfs/dbraw/zinc/99/06/47/562990647.db2.gz VPXBATFOXJCXNF-NVSKSXHLSA-N 1 0 430.548 4.237 1 0 IIAFRO COc1ccccc1N1CC[NH+](CCCCNC(=O)/C=C/c2cccc(Cl)c2)CC1 ZINC000013526306 562991681 /nfs/dbraw/zinc/99/16/81/562991681.db2.gz FMZGBSVSSSJNBU-VAWYXSNFSA-N 1 0 427.976 4.080 1 0 IIAFRO O=C(CCCCC[NH+]1CCN(c2nc3ccccc3[nH]2)CC1)N[C@@H]1CCCc2ccccc21 ZINC000013586539 562995301 /nfs/dbraw/zinc/99/53/01/562995301.db2.gz XJDKGSGTCUENMS-HSZRJFAPSA-N 1 0 445.611 4.439 1 0 IIAFRO COc1cc2c(cc1OC)C(=O)C[C@@H](C[NH+]1CCC(C(=O)c3ccc(F)cc3)CC1)C2 ZINC000013589204 562996299 /nfs/dbraw/zinc/99/62/99/562996299.db2.gz LIGTZTZBNDYZHF-INIZCTEOSA-N 1 0 425.500 4.183 1 0 IIAFRO Cc1c(-c2ccccc2F)c(=O)n(C[C@H]([NH3+])c2ccccc2)c(=O)n1CCc1ccccc1 ZINC000013609673 562997709 /nfs/dbraw/zinc/99/77/09/562997709.db2.gz SYEGOSYIBVBLEY-DEOSSOPVSA-N 1 0 443.522 4.067 1 0 IIAFRO Cc1cc(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CC[NH2+]C(C)(C)C4)cc3)ncc12 ZINC000013641539 562998431 /nfs/dbraw/zinc/99/84/31/562998431.db2.gz KQCSRBKMYHPKNE-UHFFFAOYSA-N 1 0 432.572 4.147 1 0 IIAFRO COc1cc(O)c([C@@H](CC[NH+]2CCCC2)c2cc(OC)c(OC)c(OC)c2)c(OC)c1 ZINC000013661610 562999781 /nfs/dbraw/zinc/99/97/81/562999781.db2.gz COEWGPFWMAQCBF-SFHVURJKSA-N 1 0 431.529 4.053 3 0 IIAFRO O=C(c1cccc(Cl)c1Cl)N1CCC(C[NH2+]Cc2cccc(-n3cccn3)n2)CC1 ZINC000013782333 563006794 /nfs/dbraw/zinc/00/67/94/563006794.db2.gz JOSCRGSZWYKWIW-UHFFFAOYSA-N 1 0 444.366 4.216 1 0 IIAFRO OC[C@H](NC1CC[NH+](CCCc2c[nH]c3ccc(-n4ccnc4)cc23)CC1)c1ccccc1 ZINC000013802572 563007994 /nfs/dbraw/zinc/00/79/94/563007994.db2.gz ZLFLXBCKFALASU-MHZLTWQESA-N 1 0 443.595 4.074 1 0 IIAFRO COc1ccc(NC(=O)N2CCC(c3c[nH]c4ccccc43)CC2)cc1N1CC[NH+](C)CC1 ZINC000013806235 563008487 /nfs/dbraw/zinc/00/84/87/563008487.db2.gz RATYOZVXDGPQTC-UHFFFAOYSA-N 1 0 447.583 4.340 1 0 IIAFRO C[NH+](C)CCCO/N=C/C=C1\CC[C@]2(O)[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000013809043 563008827 /nfs/dbraw/zinc/00/88/27/563008827.db2.gz HDXGOGFSQMJQLG-YYYLUFJUSA-N 1 0 432.649 4.385 1 0 IIAFRO COc1ccccc1N1CC[NH+](CCCCNC(=O)c2ccc(Cl)c(Cl)c2)CC1 ZINC000013823991 563010375 /nfs/dbraw/zinc/01/03/75/563010375.db2.gz DLTGBJANTLBSQU-UHFFFAOYSA-N 1 0 436.383 4.334 1 0 IIAFRO Cc1cccc(C[NH+]2CCC(NC(=O)[C@](O)(c3ccccc3)[C@@H]3CCC(F)(F)C3)CC2)c1 ZINC000013835840 563012188 /nfs/dbraw/zinc/01/21/88/563012188.db2.gz ZHLYDKYZZGUNHA-GJZUVCINSA-N 1 0 442.550 4.399 1 0 IIAFRO C[N@@H+]1CC[C@H](c2ccc(Cl)cc2)[C@@H](C(=O)NCCCCCNC(=O)c2ccccc2)C1 ZINC000013862755 563013164 /nfs/dbraw/zinc/01/31/64/563013164.db2.gz ARQQAWGLHSVKJB-PKTZIBPZSA-N 1 0 442.003 4.092 1 0 IIAFRO C[NH+](C)CCCOc1cc(C(=O)Nc2nccc3ccccc32)n(Cc2ccccc2)n1 ZINC000026026920 563028829 /nfs/dbraw/zinc/02/88/29/563028829.db2.gz SAWFDPJHXIVFKS-UHFFFAOYSA-N 1 0 429.524 4.062 1 0 IIAFRO O=C1OCCN1CCC[NH+]1CCN([C@@H]2C[C@@H](c3ccc(F)cc3)c3ccc(F)cc32)CC1 ZINC000026378148 563031249 /nfs/dbraw/zinc/03/12/49/563031249.db2.gz QXTIGKAEHWCSKP-LADGPHEKSA-N 1 0 441.522 4.001 1 0 IIAFRO COc1ccc2[nH]cc(C3=CC[N@H+](CC[C@@H]4OCCc5cc(C(N)=O)ccc54)CC3)c2c1 ZINC000026498910 563032707 /nfs/dbraw/zinc/03/27/07/563032707.db2.gz SPGZQVBCFBJOGF-VWLOTQADSA-N 1 0 431.536 4.069 1 0 IIAFRO COc1ccc(C2=NN(C3CCCCCC3)C(=O)[C@H]3CC=CC[C@@H]23)cc1OCC[NH+](C)C ZINC000026570450 563033351 /nfs/dbraw/zinc/03/33/51/563033351.db2.gz WKGDJVQGCMFBLM-YADHBBJMSA-N 1 0 439.600 4.487 1 0 IIAFRO COC(=O)c1ccc2c(c1)[nH]c(=O)c(-c1cc(C)cc(C)c1)c2OC[C@@H]1CCC[N@H+](C)C1 ZINC000026577870 563033909 /nfs/dbraw/zinc/03/39/09/563033909.db2.gz BPVNZDNJFLYYPY-GOSISDBHSA-N 1 0 434.536 4.319 1 0 IIAFRO CCC1(CC)CC(=O)N(CCCC[NH+]2CCN(c3nsc4ccccc43)CC2)C(=O)C1 ZINC000027193276 563040426 /nfs/dbraw/zinc/04/04/26/563040426.db2.gz WZYPWDYYXNYUJC-UHFFFAOYSA-N 1 0 442.629 4.154 1 0 IIAFRO C=C1[NH2+]C(=C)C(C(=O)OC(C)C)[C@H](C2=CC=CN(C(=O)OC(C)(C)C)C2)C1C(=O)OC ZINC000027717057 563045767 /nfs/dbraw/zinc/04/57/67/563045767.db2.gz KXPSHTDDZRHDJT-WENBPLFZSA-N 1 0 432.517 4.410 1 0 IIAFRO CC[N@H+](C)CCN1c2ccc(Cl)cc2S[C@H](c2ccc(OC)cc2)[C@H](OC)C1=O ZINC000027733898 563046213 /nfs/dbraw/zinc/04/62/13/563046213.db2.gz OSBBUKIFSYWUNJ-LEWJYISDSA-N 1 0 434.989 4.495 1 0 IIAFRO COc1cc2c(cc1OC)[C@](C)(CCC[NH+]1CCN(c3ccc(F)cc3)CC1)OCC2 ZINC000027890114 563047982 /nfs/dbraw/zinc/04/79/82/563047982.db2.gz XHCDVMIZDTWUIF-VWLOTQADSA-N 1 0 428.548 4.233 1 0 IIAFRO COc1cc2c(cc1OC)[C@](C)(CC[NH+]1CCN(c3ccccc3Cl)CC1)OCC2 ZINC000027892239 563048080 /nfs/dbraw/zinc/04/80/80/563048080.db2.gz ITXYGSDFURIHJB-DEOSSOPVSA-N 1 0 430.976 4.357 1 0 IIAFRO O=c1[nH]c2cc(Cl)c(Cl)cc2n1C1CCN(C[C@@H]2COc3ccccc3O2)CC1 ZINC000027901048 563048366 /nfs/dbraw/zinc/04/83/66/563048366.db2.gz IBDNNLHNJRDNAM-CQSZACIVSA-N 1 0 434.323 4.113 1 0 IIAFRO CCC(=O)N(c1ccccc1)C1(COC(=O)OC)CC[NH+](CCc2cccs2)CC1 ZINC000028094783 563050430 /nfs/dbraw/zinc/05/04/30/563050430.db2.gz UTYURDKGRZXBGW-UHFFFAOYSA-N 1 0 430.570 4.351 1 0 IIAFRO CCc1ncnc2cc(OC[C@H](O)C[NH2+]C(C)(C)Cc3cc4ccccc4[nH]3)c(OC)cc21 ZINC000028127710 563051290 /nfs/dbraw/zinc/05/12/90/563051290.db2.gz BHILSLXDFGXTIZ-LJQANCHMSA-N 1 0 448.567 4.033 1 0 IIAFRO CCOc1c(Br)cc(OC)cc1C[NH2+]CCCNc1nc2ccccc2[nH]1 ZINC000028365196 563053595 /nfs/dbraw/zinc/05/35/95/563053595.db2.gz IJQKHAWQHJYRRF-UHFFFAOYSA-N 1 0 433.350 4.325 1 0 IIAFRO COc1cncc(C[C@@H]2[C@H](OC(=O)Nc3ccc(Br)cc3)C3CC[NH+]2CC3)c1 ZINC000028524176 563056439 /nfs/dbraw/zinc/05/64/39/563056439.db2.gz LDECXWINKYKEBD-WOJBJXKFSA-N 1 0 446.345 4.107 1 0 IIAFRO O=C1NCN(c2ccccc2)C12CC[NH+](C(c1cccc(F)c1)c1cccc(F)c1)CC2 ZINC000028886214 563068160 /nfs/dbraw/zinc/06/81/60/563068160.db2.gz YZNPTLIZBFIOBW-UHFFFAOYSA-N 1 0 433.502 4.483 1 0 IIAFRO COc1ccc2nccc([C@@H]3CN([C@@H]4CC[N@H+](Cc5cc6ccccc6[nH]5)C4)C(=O)O3)c2c1 ZINC000028892415 563068466 /nfs/dbraw/zinc/06/84/66/563068466.db2.gz INUSZQXXBJRUKZ-CLOONOSVSA-N 1 0 442.519 4.493 1 0 IIAFRO CN1CCO[C@@H](C[NH+]2CCC(c3cc(-c4ccncc4)c(-c4ccc(F)cc4)[nH]3)CC2)C1 ZINC000029125963 563074585 /nfs/dbraw/zinc/07/45/85/563074585.db2.gz XWIQIUSUCLCONE-HSZRJFAPSA-N 1 0 434.559 4.393 1 0 IIAFRO O=C(c1nc2ccccc2o1)[C@@H]1CCCN1C(=O)[C@@H]1CCC[N@@H+]1CCCc1ccccc1 ZINC000029126066 563074588 /nfs/dbraw/zinc/07/45/88/563074588.db2.gz FEIITHZTAHBKBV-VXKWHMMOSA-N 1 0 431.536 4.099 1 0 IIAFRO Nc1cccc(C[NH+]2CCC(N3CC(c4ccccc4)(c4ccccc4)NC3=O)CC2)c1 ZINC000034802157 563087577 /nfs/dbraw/zinc/08/75/77/563087577.db2.gz KSQLCEYEYYJZIW-UHFFFAOYSA-N 1 0 426.564 4.202 1 0 IIAFRO Cc1ccc([C@]2(O)CCCC[C@@H]2[NH+]2CCC3(CC2)C(=O)NC[C@H]3c2ccc(F)cc2)cc1 ZINC000038147525 563096358 /nfs/dbraw/zinc/09/63/58/563096358.db2.gz TZARPZJTYSMAPS-NLJOTIRTSA-N 1 0 436.571 4.260 1 0 IIAFRO COc1ccc(CN2CC[NH+]([C@H](c3ccccc3OC)[C@H](O)c3ccccc3)CC2)cc1 ZINC000039238995 563098909 /nfs/dbraw/zinc/09/89/09/563098909.db2.gz LEMLVVIAHJNKGQ-KAYWLYCHSA-N 1 0 432.564 4.296 1 0 IIAFRO COCCCn1c2ccc(C[N@H+](C)C3CCCCC3)cc2nc1NC(=O)c1ccno1 ZINC000040835107 563107126 /nfs/dbraw/zinc/10/71/26/563107126.db2.gz BWFHAYMCXKIPLB-UHFFFAOYSA-N 1 0 425.533 4.078 1 0 IIAFRO CCn1cc(-c2nc3ccccc3s2)c(=O)c2cc(F)c(N3CC[NH2+][C@H](C)C3)c(F)c21 ZINC000043015777 563116883 /nfs/dbraw/zinc/11/68/83/563116883.db2.gz QRUJFKAUKBKLAK-CYBMUJFWSA-N 1 0 440.519 4.374 1 0 IIAFRO C[C@@H]1CCC[N@@H+]1CCc1ccc(-c2ccc(S(=O)(=O)N3[C@H](C)COC[C@@H]3C)cc2)cc1 ZINC000043018661 563117014 /nfs/dbraw/zinc/11/70/14/563117014.db2.gz FLPWWXBAXVHEAF-NJYVYQBISA-N 1 0 442.625 4.178 1 0 IIAFRO CSc1ncc2c(n1)C[C@@H](C[NH+]1CCC(c3noc4cc(F)ccc43)CC1)CC2=O ZINC000045245231 563126386 /nfs/dbraw/zinc/12/63/86/563126386.db2.gz FNRRHBXSSQNLPH-CYBMUJFWSA-N 1 0 426.517 4.104 1 0 IIAFRO CC(C)CNc1nc(NCCC[N@@H+]2CCCC[C@@H]2C)ncc1C(=O)NCc1ccccc1 ZINC000045321434 563130289 /nfs/dbraw/zinc/13/02/89/563130289.db2.gz KTCWYDMMEIBDJO-FQEVSTJZSA-N 1 0 438.620 4.151 1 0 IIAFRO CNC(=O)Cn1c2ccccc2n(C2CC[NH+](C3CCCCCCCCC3)CC2)c1=O ZINC000049052061 563136982 /nfs/dbraw/zinc/13/69/82/563136982.db2.gz OGNMDRLCQRJUJR-UHFFFAOYSA-N 1 0 426.605 4.079 1 0 IIAFRO CC(=O)Nc1cc(-c2ccc(N3CC[NH+](C)CC3)cc2)cn2c(-c3ccccc3)cnc12 ZINC000061902981 563147868 /nfs/dbraw/zinc/14/78/68/563147868.db2.gz XIKQFBWZKGJMDP-UHFFFAOYSA-N 1 0 425.536 4.379 3 0 IIAFRO CCc1nc2ccc(C(=O)N(C)CC[NH+](C)C)cn2c1N(C)Cc1cc2ccccc2s1 ZINC000061907963 563148883 /nfs/dbraw/zinc/14/88/83/563148883.db2.gz GJVWIVLQXMOHGK-UHFFFAOYSA-N 1 0 449.624 4.381 3 0 IIAFRO C[C@]12CC[C@@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2NC(=O)[C@@H]([NH3+])Cc1ccccc1 ZINC000061946599 563151270 /nfs/dbraw/zinc/15/12/70/563151270.db2.gz LOTHOCCVRCZXAI-SHZAEMQRSA-N 1 0 436.640 4.365 3 0 IIAFRO COc1cc(CCC[N@@H+]2CCNC[C@H]2Cc2cccc3ccccc32)cc(OC)c1OC ZINC000061948904 563151732 /nfs/dbraw/zinc/15/17/32/563151732.db2.gz QGUUMPOMERPFCX-HSZRJFAPSA-N 1 0 434.580 4.315 3 0 IIAFRO O=S(=O)(NC[C@@H](c1ccccc1)[NH+]1CCCCCC1)c1ccc(Br)cc1 ZINC000064252025 563152575 /nfs/dbraw/zinc/15/25/75/563152575.db2.gz JHFBTSRKDIWNFH-FQEVSTJZSA-N 1 0 437.403 4.345 1 0 IIAFRO COc1cc2ncnc(N(CC[NH+](C)C)c3ccc(C)c(Br)c3)c2cc1OC ZINC000064447536 563153209 /nfs/dbraw/zinc/15/32/09/563153209.db2.gz QPQZJGQEJKCEOC-UHFFFAOYSA-N 1 0 445.361 4.418 1 0 IIAFRO O=C1NCc2ccc(OCCCC[NH+]3CCN(c4cccc5ccc(F)cc54)CC3)cc21 ZINC000064540135 563155269 /nfs/dbraw/zinc/15/52/69/563155269.db2.gz FIVZLAMKROFZLS-UHFFFAOYSA-N 1 0 433.527 4.204 1 0 IIAFRO CN1CC[NH+](CCCCOc2cccc(NC(=O)NC34CC5CC(CC(C5)C3)C4)c2)CC1 ZINC000066058898 563156899 /nfs/dbraw/zinc/15/68/99/563156899.db2.gz YXNWUIMVGAQDHL-UHFFFAOYSA-N 1 0 440.632 4.183 1 0 IIAFRO O[C@@H](CNCC[NH2+]C1CCCC1)c1cc(C(F)(F)F)nc2c1cccc2C(F)(F)F ZINC000072178727 563166300 /nfs/dbraw/zinc/16/63/00/563166300.db2.gz XWXQZTOXODRRBR-INIZCTEOSA-N 1 0 435.412 4.428 1 0 IIAFRO Cc1cc(F)cc(C)c1Cc1c(C(=O)N2CC[NH2+]CC2)c2ncccc2n1-c1ccccc1 ZINC000072183863 563167677 /nfs/dbraw/zinc/16/76/77/563167677.db2.gz YPEUHWRGCCJAPS-UHFFFAOYSA-N 1 0 442.538 4.418 1 0 IIAFRO Cc1ccccc1Nc1nc2cc(F)c(N(C)C(=O)/C=C/C[NH+](C)C)cc2n2cncc12 ZINC000072319587 563168532 /nfs/dbraw/zinc/16/85/32/563168532.db2.gz YMSXHRWUGLAAKL-JXMROGBWSA-N 1 0 432.503 4.154 1 0 IIAFRO C[NH+](C)CCCNC(=O)c1cc2c3ccccc3[nH]c2c(C(=O)c2c[nH]c3ccccc23)n1 ZINC000073141062 563168954 /nfs/dbraw/zinc/16/89/54/563168954.db2.gz MOMLYJAPVMBTQK-UHFFFAOYSA-N 1 0 439.519 4.110 1 0 IIAFRO O=C([C@H]1C[NH2+]CC[C@@]12OCc1cc(F)c(F)cc12)N(Cc1ccccc1Cl)C1CC1 ZINC000073389302 563172740 /nfs/dbraw/zinc/17/27/40/563172740.db2.gz YUCWSJHYTURXJL-JPYJTQIMSA-N 1 0 432.898 4.144 1 0 IIAFRO CN(CCCc1ccc2c(c1)[C@@H](Cc1ccc(F)cc1)[C@H]([NH3+])CC2)S(=O)(=O)CC1CC1 ZINC000088260974 563180307 /nfs/dbraw/zinc/18/03/07/563180307.db2.gz CZZNQFJVVGAYKS-JWQCQUIFSA-N 1 0 444.616 4.030 1 0 IIAFRO CC[NH2+][C@H]1CCc2ccc(CCCNS(=O)(=O)CC3CC3)cc2[C@@H]1Cc1ccccc1 ZINC000088260962 563180331 /nfs/dbraw/zinc/18/03/31/563180331.db2.gz FAYUCAHTDVXZKE-UIOOFZCWSA-N 1 0 440.653 4.199 1 0 IIAFRO [NH3+][C@H]1CCc2ccc(CCCNS(=O)(=O)CC3CC3)cc2[C@@H]1Cc1cccc(Cl)c1 ZINC000088261162 563180401 /nfs/dbraw/zinc/18/04/01/563180401.db2.gz SZVZDVDVQWZJRP-ZEQRLZLVSA-N 1 0 447.044 4.202 1 0 IIAFRO O=C1NCCc2ccc(OCCC[N@H+]3CCCN(c4cccc(Cl)c4Cl)CC3)cc21 ZINC000095557184 563181640 /nfs/dbraw/zinc/18/16/40/563181640.db2.gz IHIMEHQDIJSRNN-UHFFFAOYSA-N 1 0 448.394 4.261 1 0 IIAFRO CCn1c2ccccc2c2nc(N3CCC[C@@H]([NH3+])C3)n(Cc3ccccc3Cl)c2c1=O ZINC000095562066 563182592 /nfs/dbraw/zinc/18/25/92/563182592.db2.gz GCOCFMIBUNXMNT-QGZVFWFLSA-N 1 0 435.959 4.000 1 0 IIAFRO Cc1ccccc1[C@@H](C(=O)NC1CCCCC1)N(C(=O)C[NH2+]C1CC1)c1cccc(F)c1 ZINC000095572213 563184751 /nfs/dbraw/zinc/18/47/51/563184751.db2.gz PBDSVANVNNGOSD-VWLOTQADSA-N 1 0 437.559 4.409 1 0 IIAFRO COc1cc2cc(NC(=O)[C@H]3CCC[C@@H]([NH2+]Cc4ccccc4)C3)c(=O)oc2cc1OC ZINC000095595629 563191374 /nfs/dbraw/zinc/19/13/74/563191374.db2.gz UGTGSTDFYWUXNH-PKOBYXMFSA-N 1 0 436.508 4.097 1 0 IIAFRO Cc1ccccc1CN1CCC([NH+]2C[C@H]3CC(n4c5ccccc5[nH]c4=O)C[C@@H]3C2)CC1 ZINC000095596226 563191436 /nfs/dbraw/zinc/19/14/36/563191436.db2.gz QRRQQYRPTIHQKL-FGZHOGPDSA-N 1 0 430.596 4.186 1 0 IIAFRO O=C(Nc1ccc(F)cc1)[C@@H](c1cc2ccccc2o1)N1CCN(c2cc[nH+]cc2)CC1 ZINC000095598954 563192373 /nfs/dbraw/zinc/19/23/73/563192373.db2.gz VFWDYOUUXAILAE-XMMPIXPASA-N 1 0 430.483 4.469 3 0 IIAFRO FC1(F)Oc2cccc(-c3cccn4nc(Nc5ccc6c(c5)CC[NH2+]CC6)nc34)c2O1 ZINC000096169753 563195488 /nfs/dbraw/zinc/19/54/88/563195488.db2.gz QPDPMQIYVGWLQX-UHFFFAOYSA-N 1 0 435.434 4.150 1 0 IIAFRO CCCCOc1ccc(C(=O)N(C)[C@@H]2Cc3ccc(C[N@@H+]4C[C@@H]5CC[C@H]4C5)cc3C2)nc1 ZINC000096174236 563196060 /nfs/dbraw/zinc/19/60/60/563196060.db2.gz WCJZMMHLPUMBPX-FGCOXFRFSA-N 1 0 433.596 4.484 1 0 IIAFRO CC[NH+](CC)CCOc1ccc([C@H]2[C@@H]3CCc4cc(OC)ccc4C3=NN2C(C)=O)cc1 ZINC000096932217 563198808 /nfs/dbraw/zinc/19/88/08/563198808.db2.gz YWQRMQADBLJRKZ-RSXGOPAZSA-N 1 0 435.568 4.286 1 0 IIAFRO C[NH2+]C[C@H]1C=CN(C(=[NH2+])NC2CCCCC2)C[C@@]12[C@H]1CC3=C(C(=O)[O-])CC[C@]32[C@H](C)CC1 ZINC000103524957 291381821 /nfs/dbraw/zinc/38/18/21/291381821.db2.gz ROWZXOYQHRRAQS-HQVLYOBFSA-N 1 0 440.632 4.106 1 0 biogenic,in-vitro IIAFRO COc1ccc(N2CC=C(c3ccc(OC)c(OCC[NH+]4CCCCC4)c3)C2=O)cc1F ZINC000003987187 562940392 /nfs/dbraw/zinc/94/03/92/562940392.db2.gz SBJQPCICDMXOFJ-UHFFFAOYSA-N 1 0 440.515 4.138 1 0 IIAFRO CCCN1C(=O)[C@@H](CC(C)C)NC(=O)C12CC[NH+](CCCCCCc1ccccc1)CC2 ZINC000006380232 562946692 /nfs/dbraw/zinc/94/66/92/562946692.db2.gz FVSCJQKRVWEZKP-XMMPIXPASA-N 1 0 441.660 4.407 1 0 IIAFRO O[C@@H](CC[NH+]1CCN(c2cccc3c2OCCCO3)CC1)c1csc2ccc(F)cc21 ZINC000013491152 562990378 /nfs/dbraw/zinc/99/03/78/562990378.db2.gz RVCCCACLJWVHEM-NRFANRHFSA-N 1 0 442.556 4.447 1 0 IIAFRO COc1ccc2c(c1)c(CC[N@H+](C)Cc1ccccc1)cn2S(=O)(=O)c1ccc(N)cc1 ZINC000013553363 562992829 /nfs/dbraw/zinc/99/28/29/562992829.db2.gz BWHRVFMYBFRUSS-UHFFFAOYSA-N 1 0 449.576 4.144 1 0 IIAFRO Cc1c(-c2ccccc2F)c(=O)n(C[C@H]([NH3+])c2ccccc2)c(=O)n1Cc1ccccc1F ZINC000013609691 562997662 /nfs/dbraw/zinc/99/76/62/562997662.db2.gz JZCXQHIICPFYHI-QHCPKHFHSA-N 1 0 447.485 4.012 1 0 IIAFRO O=C(NCCC[NH+]1CCC(O)(c2ccccc2)CC1)C(c1ccccc1)c1ccccc1 ZINC000013755526 563004234 /nfs/dbraw/zinc/00/42/34/563004234.db2.gz UEURMMMQAZIFAN-UHFFFAOYSA-N 1 0 428.576 4.308 1 0 IIAFRO COc1cccc(OC)c1OCC[NH2+]C[C@H]1Oc2ccccc2O[C@H]1C1CCCCC1 ZINC000013827434 563010632 /nfs/dbraw/zinc/01/06/32/563010632.db2.gz PTAMTEOJFWMFQH-RPWUZVMVSA-N 1 0 427.541 4.461 1 0 IIAFRO CC(C)[NH2+]CCCn1c(Sc2nc3cccc(Cl)c3s2)nc2c1ncnc2N ZINC000014974525 563016793 /nfs/dbraw/zinc/01/67/93/563016793.db2.gz ZUYVJNMTTGHYQS-UHFFFAOYSA-N 1 0 433.994 4.211 1 0 IIAFRO O=C1CCC[C@H]1C[NH+]1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000022927458 563026188 /nfs/dbraw/zinc/02/61/88/563026188.db2.gz WWVCDGBLRMRJOM-NRFANRHFSA-N 1 0 428.523 4.058 1 0 IIAFRO O[C@@H](COc1cccc2[nH]ccc21)CN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000022934120 563026451 /nfs/dbraw/zinc/02/64/51/563026451.db2.gz KVHWZNMVDRUPSD-XMMPIXPASA-N 1 0 441.575 4.315 1 0 IIAFRO O=C1CC2(CCCC2)CC(=O)N1CCCC[NH2+]C[C@H]1COc2ccc3ccccc3c2O1 ZINC000026028482 563028855 /nfs/dbraw/zinc/02/88/55/563028855.db2.gz VFKQPDBDZNBCKD-FQEVSTJZSA-N 1 0 436.552 4.059 1 0 IIAFRO COc1cccc([C@H](C)[NH2+]C[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(C)cc2)c1 ZINC000026156945 563029166 /nfs/dbraw/zinc/02/91/66/563029166.db2.gz JUNDJOOSHBSSDD-NZQKXSOJSA-N 1 0 438.593 4.244 1 0 IIAFRO O=C(NCC1CCN(c2cc[nH+]cc2)CC1)Nc1ccccc1NC(=O)c1ccccc1 ZINC000026188264 563029808 /nfs/dbraw/zinc/02/98/08/563029808.db2.gz SKTVDXTYRKPAML-UHFFFAOYSA-N 1 0 429.524 4.372 1 0 IIAFRO CCC(=O)N(c1ccccc1F)C1(c2nc(C)cs2)CC[NH+](CCn2cccn2)CC1 ZINC000026504583 563032859 /nfs/dbraw/zinc/03/28/59/563032859.db2.gz NIYCKYVNVCUYFR-UHFFFAOYSA-N 1 0 441.576 4.222 1 0 IIAFRO COc1cccc(OC)c1OCC[NH2+]C[C@@H]1C(=O)c2ccccc2O[C@@H]1c1ccccc1 ZINC000026743969 563036334 /nfs/dbraw/zinc/03/63/34/563036334.db2.gz PUAAUDBUJSSOLX-CJFMBICVSA-N 1 0 433.504 4.305 1 0 IIAFRO O=C(CSC[C@H]1CCC[N@@H+]2CCCC[C@@H]12)N1c2ccccc2C(=O)Nc2cccnc21 ZINC000026821910 563036961 /nfs/dbraw/zinc/03/69/61/563036961.db2.gz RHVNICICUIGDJK-XLIONFOSSA-N 1 0 436.581 4.310 1 0 IIAFRO COc1ccccc1NC(=O)C(C)(C)C1(O)CC[NH+](CCc2ccccc2Cl)CC1 ZINC000027555731 563043704 /nfs/dbraw/zinc/04/37/04/563043704.db2.gz CICMYBHHLBFWBU-UHFFFAOYSA-N 1 0 430.976 4.383 1 0 IIAFRO C=C1[NH2+]C(=C)C(C(=O)OCC)C(C2=CC=CN(C(=O)OC(C)(C)C)C2)C1C(=O)OCC ZINC000027721621 563045831 /nfs/dbraw/zinc/04/58/31/563045831.db2.gz HUBVHVOFEUCITD-WENBPLFZSA-N 1 0 432.517 4.411 1 0 IIAFRO COc1ccccc1N1CC[NH+](CCC[C@]2(C)OCCc3cc(OC)c(OC)cc32)CC1 ZINC000027890106 563047939 /nfs/dbraw/zinc/04/79/39/563047939.db2.gz RNDUJEIRLOKMCM-SANMLTNESA-N 1 0 440.584 4.103 1 0 IIAFRO COc1cc2c(cc1OC)[C@](C)(CC[NH+]1CCN(c3cccc(Cl)c3)CC1)OCC2 ZINC000027886830 563047958 /nfs/dbraw/zinc/04/79/58/563047958.db2.gz LNWMCRPQBDBJOF-DEOSSOPVSA-N 1 0 430.976 4.357 1 0 IIAFRO COc1cc(NC(=O)c2ccc(Oc3ccccc3)cc2)ccc1C(=O)NCCC[NH+](C)C ZINC000028368183 563053673 /nfs/dbraw/zinc/05/36/73/563053673.db2.gz WIEFQWDXBWURTN-UHFFFAOYSA-N 1 0 447.535 4.421 1 0 IIAFRO [NH3+]CCCCn1c(SCCc2c[nH]c3ccccc23)nnc1-c1cnc2ccccc2n1 ZINC000028458902 563054916 /nfs/dbraw/zinc/05/49/16/563054916.db2.gz DEYFPFJUHOXKJQ-UHFFFAOYSA-N 1 0 443.580 4.443 1 0 IIAFRO COC(=O)CN1c2ccccc2C2(CC[NH+](CC3CCC(C(C)(C)C)CC3)CC2)C1=O ZINC000028528370 563057183 /nfs/dbraw/zinc/05/71/83/563057183.db2.gz ISWDRBUVUQZOPW-UHFFFAOYSA-N 1 0 426.601 4.392 1 0 IIAFRO CCc1nc2cc(OC3CCN(C(C)=[NH2+])CC3)ccc2n1C/C=C/c1cc(N)ccc1O ZINC000028758988 563063615 /nfs/dbraw/zinc/06/36/15/563063615.db2.gz PDOXJLINLNULDP-YNSYCDMWSA-N 1 0 433.556 4.440 1 0 IIAFRO CC[N@H+](CCCOC(=O)c1ccc(OC)c(OC)c1)[C@H]1CCc2cc(OC)ccc2C1 ZINC000028766411 563064123 /nfs/dbraw/zinc/06/41/23/563064123.db2.gz BQVMKOAOFHPSKL-NRFANRHFSA-N 1 0 427.541 4.139 1 0 IIAFRO Cc1ccc2c(cc(F)cc2OCC[NH+]2CCC(Cc3ccc4c(c3)NC(=O)CO4)CC2)n1 ZINC000028887194 563068135 /nfs/dbraw/zinc/06/81/35/563068135.db2.gz VQMKNQCYRARFEO-UHFFFAOYSA-N 1 0 449.526 4.347 1 0 IIAFRO C[NH+](C)CCNc1nc(NC2CCCCCC2)nc(NC23CC4CC(CC(C4)C2)C3)n1 ZINC000029038892 563071807 /nfs/dbraw/zinc/07/18/07/563071807.db2.gz SLNSJYYTYZZEFE-UHFFFAOYSA-N 1 0 427.641 4.361 1 0 IIAFRO CC(C)[NH+]1CCN(Cc2cnc(-c3ccc(C(=O)Nc4ccccc4N)cc3)c(F)c2)CC1 ZINC000029043653 563072356 /nfs/dbraw/zinc/07/23/56/563072356.db2.gz VMQGBVQYFCUCDZ-UHFFFAOYSA-N 1 0 447.558 4.248 1 0 IIAFRO COc1cccc([C@](O)(c2cc(Br)ccc2OC)[C@@H]2CC3CC[NH+]2CC3)c1 ZINC000029489419 563081538 /nfs/dbraw/zinc/08/15/38/563081538.db2.gz YFYHBWXMQTUMJS-VXKWHMMOSA-N 1 0 432.358 4.187 1 0 IIAFRO C[C@H]1CN(c2ccc3ccccc3n2)CC[N@@H+]1CCCCN1C(=O)CC2(CCCC2)CC1=O ZINC000034072867 563085460 /nfs/dbraw/zinc/08/54/60/563085460.db2.gz ZFBYBMSLWDHRKG-NRFANRHFSA-N 1 0 448.611 4.235 1 0 IIAFRO Cn1c(=O)nc(NC2CC[NH+](Cc3ccc4ncccc4c3)CC2)c2cc(Cl)ccc21 ZINC000036126680 563091219 /nfs/dbraw/zinc/09/12/19/563091219.db2.gz SSWQTWONAQNZGC-UHFFFAOYSA-N 1 0 433.943 4.212 1 0 IIAFRO NC(=O)c1ccc(F)c2c1C[C@H]([N@H+](CCCc1c[nH]c3ccc(F)cc13)CC1CC1)CO2 ZINC000036248215 563092358 /nfs/dbraw/zinc/09/23/58/563092358.db2.gz MFXLHBQIIUCFFZ-SFHVURJKSA-N 1 0 439.506 4.193 1 0 IIAFRO NC(=[NH2+])N1CCC(C(=O)Nc2cccc(OCc3ccc(-c4ccccc4)cc3)c2)CC1 ZINC000040422813 563102489 /nfs/dbraw/zinc/10/24/89/563102489.db2.gz IOFAZIJFRYJASW-UHFFFAOYSA-N 1 0 428.536 4.477 1 0 IIAFRO Nc1ccc(-c2ccccc2)cc1NC(=O)c1ccc(N2CCC3(CC[NH2+]C3)CC2)nc1 ZINC000040892424 563110081 /nfs/dbraw/zinc/11/00/81/563110081.db2.gz CFQUBQIUHFUYLY-UHFFFAOYSA-N 1 0 427.552 4.163 1 0 IIAFRO [NH3+]C[C@@H](NC(=O)c1cc(-c2cn[nH]c2)c(-c2ccnc3[nH]ccc32)s1)c1ccccc1 ZINC000040897099 563110576 /nfs/dbraw/zinc/11/05/76/563110576.db2.gz PUBMTSUNTTWJEJ-LJQANCHMSA-N 1 0 428.521 4.111 1 0 IIAFRO CCOc1cccc(C(=O)NCc2cccc(-c3cccc(CN4CC[NH2+]CC4)c3)c2)c1 ZINC000040953747 563114269 /nfs/dbraw/zinc/11/42/69/563114269.db2.gz XETAJRIWKUYYBW-UHFFFAOYSA-N 1 0 429.564 4.088 1 0 IIAFRO CC1=C2C[C@H]3[C@@H](CC(=O)[C@H]4C[C@@H](O)CC[C@]34C)[C@@H]2CC[C@@H]1[C@@H](C)[C@@H]1[C@H](O)C[C@@H](C)C[N@@H+]1C ZINC000042804510 563115749 /nfs/dbraw/zinc/11/57/49/563115749.db2.gz RITHKXDOKOLLCZ-PXRUYVGHSA-N 1 0 443.672 4.443 1 0 IIAFRO CN1CCC([NH2+]Cc2ccc(-c3ccc(S(=O)(=O)NCc4ccccc4)cc3)cc2)CC1 ZINC000045229558 563126010 /nfs/dbraw/zinc/12/60/10/563126010.db2.gz VAQFCHIVCFTIMH-UHFFFAOYSA-N 1 0 449.620 4.016 1 0 IIAFRO O=C1Cc2c(ccc3c2OC[C@H](C[NH2+]CCC[C@@H]2CCc4c5cc(F)ccc5[nH]c4C2)O3)N1 ZINC000045253083 563126811 /nfs/dbraw/zinc/12/68/11/563126811.db2.gz OTCAUALNGZOKLN-WBVHZDCISA-N 1 0 449.526 4.116 1 0 IIAFRO O=C1[C@@H](Cc2ccccc2N2CC[NH2+]CC2)SCCN1c1ccc(Cl)c(Cl)c1 ZINC000045283519 563127946 /nfs/dbraw/zinc/12/79/46/563127946.db2.gz LCJMOOYZLAZDBK-HXUWFJFHSA-N 1 0 436.408 4.094 1 0 IIAFRO Cc1cc(C(=O)Nc2ccc3c(c2)CCN3[C@H]2CC[N@H+](Cc3cccc4cc[nH]c43)C2)no1 ZINC000045301232 563129173 /nfs/dbraw/zinc/12/91/73/563129173.db2.gz YCMRXZHEXJUPNL-QFIPXVFZSA-N 1 0 441.535 4.354 1 0 IIAFRO Fc1ccc([C@@H]2[NH+]=C(N3CCN(c4ccccn4)CC3)NC3=C2CCc2ccccc23)cc1 ZINC000045302972 563129719 /nfs/dbraw/zinc/12/97/19/563129719.db2.gz WGCPWIKTQUMQID-VWLOTQADSA-N 1 0 439.538 4.401 1 0 IIAFRO Cc1cc(C[NH2+]CCO)ccc1-c1nnc2ccc(Sc3ccc(F)cc3F)cn21 ZINC000045350400 563132158 /nfs/dbraw/zinc/13/21/58/563132158.db2.gz VOJFEOQJPSBYMZ-UHFFFAOYSA-N 1 0 426.492 4.216 1 0 IIAFRO CCC[N@H+](CCCc1c[nH]c2ccc(F)cc12)[C@@H]1COc2ccc3c(c2C1)C(=O)NCC3 ZINC000045354513 563132511 /nfs/dbraw/zinc/13/25/11/563132511.db2.gz LMUXZZKASYSVCQ-FQEVSTJZSA-N 1 0 435.543 4.241 1 0 IIAFRO CC(C)Cn1nc(S(=O)(=O)c2cccc3ccccc32)c2cc(N3CC[C@@H]([NH3+])C3)ccc21 ZINC000045365783 563133064 /nfs/dbraw/zinc/13/30/64/563133064.db2.gz UGOLTQIWMDMFNL-LJQANCHMSA-N 1 0 448.592 4.216 1 0 IIAFRO O=C(Nc1cc2cc[nH]c(=O)c2cc1Cl)[C@@H]1C[NH2+]C[C@H]1c1cccc(C(F)(F)F)c1 ZINC000049035525 563136288 /nfs/dbraw/zinc/13/62/88/563136288.db2.gz YTLDKYRSLDUIMH-JKSUJKDBSA-N 1 0 435.833 4.142 1 0 IIAFRO Cc1cc(Nc2c(C(N)=O)cnc3cc(-c4ccoc4)ccc32)ccc1N1CC[NH+](C)CC1 ZINC000052996089 563140895 /nfs/dbraw/zinc/14/08/95/563140895.db2.gz ABACMTCGCGEDBF-UHFFFAOYSA-N 1 0 441.535 4.398 1 0 IIAFRO COc1ccc2cc3[n+](cc2c1OCOC(=O)C(C)(C)C)CCc1cc2c(cc1-3)OCO2 ZINC000058581643 563145086 /nfs/dbraw/zinc/14/50/86/563145086.db2.gz WTXBIASVGNYWOS-UHFFFAOYSA-N 1 0 436.484 4.013 1 0 IIAFRO O=C(c1cc2ccccc2o1)N1CCc2cc3nccc(N4CC[N@@H+]5CCC[C@H]5C4)c3cc21 ZINC000058583232 563145259 /nfs/dbraw/zinc/14/52/59/563145259.db2.gz QQFUXASKPHTHSX-FQEVSTJZSA-N 1 0 438.531 4.468 1 0 IIAFRO Cc1ccc(S(=O)(=O)Nc2ccccc2Br)cc1NC1CC[NH+](C)CC1 ZINC000058599273 563145680 /nfs/dbraw/zinc/14/56/80/563145680.db2.gz VVOBNWNWLFWLCS-UHFFFAOYSA-N 1 0 438.391 4.064 1 0 IIAFRO C[C@@H]1CCC[N@@H+]1CCc1ccc(-c2ccc(S(=O)(=O)N3[C@@H](C)COC[C@@H]3C)cc2)cc1 ZINC000058599125 563145689 /nfs/dbraw/zinc/14/56/89/563145689.db2.gz FLPWWXBAXVHEAF-HKBOAZHASA-N 1 0 442.625 4.178 1 0 IIAFRO COc1c(N2C[C@@H]3CCC[NH2+][C@@H]3C2)c(F)cc2c(=O)cc(SC(C)C)n(C3CC3)c21 ZINC000072177015 563165861 /nfs/dbraw/zinc/16/58/61/563165861.db2.gz VKGWXVWZQFDWLR-KBXCAEBGSA-N 1 0 431.577 4.173 1 0 IIAFRO CC[N@@H+]1CC[C@H](c2cn(S(=O)(=O)c3ccccc3Br)c3ccccc23)C1 ZINC000072176988 563165869 /nfs/dbraw/zinc/16/58/69/563165869.db2.gz WPYFDDYWFOATMX-HNNXBMFYSA-N 1 0 433.371 4.450 1 0 IIAFRO CCOc1ccc(OC[C@@H](O)C[N@H+](C)Cc2c(C)nn(Cc3ccccc3C)c2C)cc1 ZINC000072181555 563167231 /nfs/dbraw/zinc/16/72/31/563167231.db2.gz MPCVRVWGWONZFJ-QHCPKHFHSA-N 1 0 437.584 4.127 1 0 IIAFRO Cc1cccc(F)c1Oc1c(C(=O)N2CC[NH2+]CC2)c2ncccc2n1-c1ccccc1 ZINC000072183694 563167669 /nfs/dbraw/zinc/16/76/69/563167669.db2.gz UQSWCPMLYWOWOD-UHFFFAOYSA-N 1 0 430.483 4.311 1 0 IIAFRO Cc1oncc1C(=O)N1CCC([NH2+][C@H](c2ccc(C(F)(F)F)cc2)c2cccnc2)CC1 ZINC000072185146 563167965 /nfs/dbraw/zinc/16/79/65/563167965.db2.gz GRVARVTXMWWZOZ-OAQYLSRUSA-N 1 0 444.457 4.381 1 0 IIAFRO Cc1cc(F)ccc1Oc1nc2ccc(N(C)C(=O)/C=C/C[NH+](C)C)cc2n2cncc12 ZINC000073158529 563169276 /nfs/dbraw/zinc/16/92/76/563169276.db2.gz VKDAIIWEJXICLA-AATRIKPKSA-N 1 0 433.487 4.203 1 0 IIAFRO CC1=C(CC(=O)NCCC[NH+](C)C)c2cc(F)ccc2/C1=C\c1ccc([S@](C)=O)cc1 ZINC000084740228 563178967 /nfs/dbraw/zinc/17/89/67/563178967.db2.gz CKOLZWNFHVZPLU-UAVACFJQSA-N 1 0 440.584 4.349 1 0 IIAFRO CCCS(=O)(=O)NCCCc1ccc2c(c1)[C@@H](Cc1ccccc1Cl)[C@H]([NH3+])CC2 ZINC000088260917 563180235 /nfs/dbraw/zinc/18/02/35/563180235.db2.gz JNHHORHIFQEFRN-FYYLOGMGSA-N 1 0 435.033 4.202 1 0 IIAFRO CCCS(=O)(=O)NCCCc1ccc2c(c1)[C@H](Cc1ccccc1Cl)[C@H]([NH3+])CC2 ZINC000088260916 563180240 /nfs/dbraw/zinc/18/02/40/563180240.db2.gz JNHHORHIFQEFRN-JTHBVZDNSA-N 1 0 435.033 4.202 1 0 IIAFRO CCCS(=O)(=O)NCCCc1ccc2c(c1)[C@H](Cc1ccccc1Cl)[C@@H]([NH3+])CC2 ZINC000088260918 563180242 /nfs/dbraw/zinc/18/02/42/563180242.db2.gz JNHHORHIFQEFRN-GMAHTHKFSA-N 1 0 435.033 4.202 1 0 IIAFRO [NH3+][C@@H]1CCc2ccc(CCCNS(=O)(=O)CC3CC3)cc2[C@H]1Cc1cccc(Cl)c1 ZINC000088261163 563180366 /nfs/dbraw/zinc/18/03/66/563180366.db2.gz SZVZDVDVQWZJRP-DNQXCXABSA-N 1 0 447.044 4.202 1 0 IIAFRO O=C(NCC[NH+]1CCCCC1)c1ccc2c(c1)NC(=O)/C(=C/c1ccccc1F)S2 ZINC000095552288 563180896 /nfs/dbraw/zinc/18/08/96/563180896.db2.gz NAYJVDUAHSZEIR-QNGOZBTKSA-N 1 0 425.529 4.127 1 0 IIAFRO CC[N@@H+]1CCC[C@H]1CNC(=O)c1ccc2c(c1)NC(=O)/C(=C/c1ccccc1F)S2 ZINC000095557002 563181667 /nfs/dbraw/zinc/18/16/67/563181667.db2.gz SPCVDRWAFFUROT-WBRURWICSA-N 1 0 425.529 4.125 3 0 IIAFRO COc1ccc2ccn(S(=O)(=O)c3ccc(Cl)c(NC4CC[NH+](C)CC4)c3)c2c1 ZINC000095564935 563183180 /nfs/dbraw/zinc/18/31/80/563183180.db2.gz HYOAEULBIIJTMD-UHFFFAOYSA-N 1 0 433.961 4.046 1 0 IIAFRO Cc1cn(S(=O)(=O)c2ccc(C)c(NC3CC[NH+](C)CC3)c2)c2ncc(Cl)cc12 ZINC000095566033 563183404 /nfs/dbraw/zinc/18/34/04/563183404.db2.gz RXLFGSQPSSZKLA-UHFFFAOYSA-N 1 0 432.977 4.050 1 0 IIAFRO COc1ccc(S(=O)(=O)n2cc(C)c3cc(Cl)ccc32)cc1NC1CC[NH+](C)CC1 ZINC000095573404 563185036 /nfs/dbraw/zinc/18/50/36/563185036.db2.gz ZPUAIXYROPYWKA-UHFFFAOYSA-N 1 0 447.988 4.355 1 0 IIAFRO CC(C)(C)C[NH2+]Cc1ccc2c(c1)C[C@H](NC(=O)c1ccc(OC[C@@H]3CCCO3)cc1)C2 ZINC000096174224 563196069 /nfs/dbraw/zinc/19/60/69/563196069.db2.gz LLOLGEHUVFTRAD-NOZRDPDXSA-N 1 0 436.596 4.277 1 0 IIAFRO COc1ccccc1OCC[NH2+]C[C@H](O)COc1ccc2c(c1)Nc1ccccc1S2 ZINC000096939642 563200047 /nfs/dbraw/zinc/20/00/47/563200047.db2.gz MSRGWDDJQBBUDA-KRWDZBQOSA-N 1 0 438.549 4.312 1 0 IIAFRO CC1=C2C[C@H]3[C@@H](CC(=O)[C@H]4C[C@@H](O)CC[C@@]34C)[C@H]2CC[C@]12O[C@@H]1C[C@H](C)C[NH2+][C@H]1[C@H]2C ZINC000070454024 291380316 /nfs/dbraw/zinc/38/03/16/291380316.db2.gz KYELXPJVGNZIGC-IZBYYPRASA-N 1 0 427.629 4.261 1 0 biogenic,in-vitro IIAFRO CCCCC[C@H](C[C@@H](OC(C)=O)C1(Cc2ccc(O)c(OC)c2)CC[NH2+]CC1)OC(C)=O ZINC000085596863 291381173 /nfs/dbraw/zinc/38/11/73/291381173.db2.gz RAUINVXOYGRIQZ-ZJSXRUAMSA-N 1 0 449.588 4.147 1 0 biogenic,in-vitro IIAFRO COC1=C(C)C(=O)O/C1=C1/OC2=CCC[N@@H+]3[C@H]([C@@H](O)CC4CCCC4)CCC[C@H]3[C@H]2[C@@H]1C ZINC000085532602 291382160 /nfs/dbraw/zinc/38/21/60/291382160.db2.gz PJGKACRZQGZYGB-OJTMFAPJSA-N 1 0 443.584 4.410 1 0 biogenic,in-vitro IIAFRO C[NH+](C)CCc1cccc2c1cc(C(=O)c1ccccc1)n2S(=O)(=O)c1ccccc1 ZINC000000590474 562918350 /nfs/dbraw/zinc/91/83/50/562918350.db2.gz PBBGIYKMAVNTAL-UHFFFAOYSA-N 1 0 432.545 4.213 1 0 IIAFRO CC[NH+](CC)[C@@H](CNC(=O)c1ccc(NS(C)(=O)=O)cc1)c1cccc2ccccc21 ZINC000001533206 562922500 /nfs/dbraw/zinc/92/25/00/562922500.db2.gz IKQSFTKYZOOYEX-QHCPKHFHSA-N 1 0 439.581 4.024 1 0 IIAFRO Cc1cc(C)cc(CNC(=O)c2cc3c(cccc3O)n2Cc2cccc(C(N)=[NH2+])c2)c1 ZINC000003831906 562939045 /nfs/dbraw/zinc/93/90/45/562939045.db2.gz FUDFVURUAYZCCL-UHFFFAOYSA-N 1 0 426.520 4.226 1 0 IIAFRO O=C(NC1CC[NH+](Cc2ccsc2)CC1)[C@](O)(c1ccccc1)[C@@H]1CCC(F)(F)C1 ZINC000003985670 562940411 /nfs/dbraw/zinc/94/04/11/562940411.db2.gz ZVVYAPAWNNSOSQ-XXBNENTESA-N 1 0 434.552 4.152 1 0 IIAFRO CC[N@@H+]1CCC[C@@H]1CNC(=O)c1ccc2c(c1)NC(=O)/C(=C/c1ccccc1F)S2 ZINC000004925624 562943762 /nfs/dbraw/zinc/94/37/62/562943762.db2.gz SPCVDRWAFFUROT-OJSPLJLUSA-N 1 0 425.529 4.125 3 0 IIAFRO CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCCCCCCCCCC[NH3+] ZINC000005819669 562944843 /nfs/dbraw/zinc/94/48/43/562944843.db2.gz FQWLGYQDBDGALN-QHCPKHFHSA-N 1 0 433.637 4.196 1 0 IIAFRO COc1ccccc1/C=C/C[NH+]1CCC(Oc2cc(C(=O)NC3CC3)ccc2OC)CC1 ZINC000012703170 562982873 /nfs/dbraw/zinc/98/28/73/562982873.db2.gz RCEHZPUJNWEUHK-FNORWQNLSA-N 1 0 436.552 4.153 3 0 IIAFRO CC1CC[NH+](CCc2cc3cc(-c4ccc(C(=O)N5CCOCC5)cn4)ccc3o2)CC1 ZINC000013589417 562996403 /nfs/dbraw/zinc/99/64/03/562996403.db2.gz WICYEJWLHJNDAV-UHFFFAOYSA-N 1 0 433.552 4.242 1 0 IIAFRO O=C(c1nc2ccccn2c1C[N@@H+]1CCC[C@@H](c2nc3ccccc3o2)C1)N1CCCC1 ZINC000013636934 562998260 /nfs/dbraw/zinc/99/82/60/562998260.db2.gz NJQAHTFEALWHET-GOSISDBHSA-N 1 0 429.524 4.091 3 0 IIAFRO CC1(C)NC(=[NH2+])NC(=N)N1c1cccc(OCCCCOc2cccc(C(F)(F)F)c2)c1 ZINC000013740724 563003146 /nfs/dbraw/zinc/00/31/46/563003146.db2.gz MMMVJJCCSPZNKF-UHFFFAOYSA-N 1 0 449.477 4.129 1 0 IIAFRO COc1cc(NC(=O)C2CCC2)c(Cl)cc1C(=O)N[C@@H]1CC[N@H+](Cc2ccccc2)C1 ZINC000013756901 563004525 /nfs/dbraw/zinc/00/45/25/563004525.db2.gz NAIPHDYWZLQDLJ-GOSISDBHSA-N 1 0 441.959 4.092 1 0 IIAFRO CC1(C)SC(C)(C)N(CCCC[NH+]2CCN(c3nsc4ccccc43)CC2)C1=O ZINC000013759386 563004838 /nfs/dbraw/zinc/00/48/38/563004838.db2.gz LOXKOPAIKBYSPS-UHFFFAOYSA-N 1 0 432.659 4.289 1 0 IIAFRO C[N@H+]1CCC(=O)N([C@@H](CSc2ccc(Br)cc2)Cc2ccccc2)CC1 ZINC000013830498 563011023 /nfs/dbraw/zinc/01/10/23/563011023.db2.gz QXFCDKZEEPMFAD-LJQANCHMSA-N 1 0 433.415 4.317 1 0 IIAFRO CCCCN1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@H]([C@@H](C)[NH+]2CCCC2)C1 ZINC000013863722 563013409 /nfs/dbraw/zinc/01/34/09/563013409.db2.gz GXELPJLAYDYLJB-UTKZUKDTSA-N 1 0 426.432 4.333 1 0 IIAFRO [NH3+][C@@H](CC(=O)N1CCc2sc(-c3ccc(F)cc3)nc2C1)Cc1cc(F)ccc1F ZINC000014949019 563015581 /nfs/dbraw/zinc/01/55/81/563015581.db2.gz KKNZZTXSARZPFZ-QGZVFWFLSA-N 1 0 431.483 4.072 1 0 IIAFRO CC[NH+]1CCN(CCCNC(=O)Cn2c(-c3cccs3)cc3cc(Cl)ccc32)CC1 ZINC000022795246 563025732 /nfs/dbraw/zinc/02/57/32/563025732.db2.gz GFZJDXKOOLQNTM-UHFFFAOYSA-N 1 0 445.032 4.167 1 0 IIAFRO COc1ccccc1N1CC[NH+](CCCSc2nc3sc(C)c(C)c3c(N)n2)CC1 ZINC000026026887 563028831 /nfs/dbraw/zinc/02/88/31/563028831.db2.gz PVXJBAIAVSZADW-UHFFFAOYSA-N 1 0 443.642 4.203 1 0 IIAFRO [NH3+]CCNC(=O)c1cc(-c2c[nH]c3ccc(Br)cc32)nc2c(Cl)cccc12 ZINC000026580302 563034291 /nfs/dbraw/zinc/03/42/91/563034291.db2.gz DTTBCRPTECQRRR-UHFFFAOYSA-N 1 0 443.732 4.488 1 0 IIAFRO Cc1cc(O)cc(C)c1C[C@H]([NH3+])C(=O)N[C@H]1CCNc2ccc(Cc3ccccc3)cc21 ZINC000026646700 563034619 /nfs/dbraw/zinc/03/46/19/563034619.db2.gz VTFUYBNMSGPAQU-AHWVRZQESA-N 1 0 429.564 4.143 1 0 IIAFRO CCCC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)NCCCCCCCCCCCC[NH3+] ZINC000027560501 563044273 /nfs/dbraw/zinc/04/42/73/563044273.db2.gz FQWLGYQDBDGALN-HSZRJFAPSA-N 1 0 433.637 4.196 1 0 IIAFRO Cc1c(Cl)cccc1N1CC[NH+](CCCCOc2ccc3ccc(=O)[nH]c3c2)CC1 ZINC000027731521 563046231 /nfs/dbraw/zinc/04/62/31/563046231.db2.gz WEFZNUHTBNRTIT-UHFFFAOYSA-N 1 0 425.960 4.471 1 0 IIAFRO CCn1c2ccccc2c2c1[C@@H]1Oc3c4c(ccc3O)C[C@H]3[N@H+](CC5CC5)CC[C@]41[C@@]3(O)C2 ZINC000028018920 563049949 /nfs/dbraw/zinc/04/99/49/563049949.db2.gz CMWRRNPRWLSKFN-CSZVXOJQSA-N 1 0 442.559 4.066 1 0 IIAFRO Cc1cc(N2CC[NH+](C)CC2)nc2ccc(NC(=O)COCc3ccc(Cl)cc3)cc12 ZINC000028380518 563054060 /nfs/dbraw/zinc/05/40/60/563054060.db2.gz HHBQPZXQUZXKHK-UHFFFAOYSA-N 1 0 438.959 4.104 1 0 IIAFRO C[C@H]1CN(c2ccc3cc(F)ccc3c2)CC[N@@H+]1CC[C@@H]1OCCc2cc(C(N)=O)ccc21 ZINC000028821523 563065365 /nfs/dbraw/zinc/06/53/65/563065365.db2.gz RRWISUYOSRHAFZ-QYBDOPJKSA-N 1 0 447.554 4.292 1 0 IIAFRO CCC[NH2+]Cc1cncc(-c2cnc3n[nH]c(-c4nc5c(cccc5COC)[nH]4)c3c2)c1 ZINC000028950088 563069487 /nfs/dbraw/zinc/06/94/87/563069487.db2.gz ITLMSAKDJJHLOE-UHFFFAOYSA-N 1 0 427.512 4.209 1 0 IIAFRO CCC(=O)N[C@@H]1CCc2cc(CC[NH+]3CCN(c4nsc5ccccc54)CC3)ccc21 ZINC000029038729 563071757 /nfs/dbraw/zinc/07/17/57/563071757.db2.gz BNPYZAAZLNWAPS-JOCHJYFZSA-N 1 0 434.609 4.175 1 0 IIAFRO COc1cccc(OC)c1OCC[NH2+]C[C@H]1CO[C@H](C(c2ccccc2)c2ccccc2)O1 ZINC000029315035 563077645 /nfs/dbraw/zinc/07/76/45/563077645.db2.gz MPNXRNLTIOOSKE-CUNXSJBXSA-N 1 0 449.547 4.246 1 0 IIAFRO COc1cccc2c1CCC(=O)N2CCC[NH+]1CCN(c2cc(Cl)cc(Cl)c2)CC1 ZINC000029553481 563082032 /nfs/dbraw/zinc/08/20/32/563082032.db2.gz DSTDBVKRMUXQRL-UHFFFAOYSA-N 1 0 448.394 4.494 1 0 IIAFRO CC(C)[N@H+](CCCc1c[nH]c2ccc(F)cc12)[C@@H]1COc2ccc3c(c2C1)C(=O)NCC3 ZINC000034841828 563088136 /nfs/dbraw/zinc/08/81/36/563088136.db2.gz FLYMLAQXBDNKOX-FQEVSTJZSA-N 1 0 435.543 4.240 1 0 IIAFRO CC(C)C[N@H+](CCCc1c[nH]c2ccc(F)cc12)[C@@H]1COc2ccc3c(c2C1)C(=O)NCC3 ZINC000034841818 563088139 /nfs/dbraw/zinc/08/81/39/563088139.db2.gz GVRZRZLXJQOUEQ-NRFANRHFSA-N 1 0 449.570 4.487 1 0 IIAFRO [NH3+][C@H]1CCN(c2ccc3cc(NC(=O)CCc4ccc(C(F)(F)F)cc4)ccc3n2)C1 ZINC000036351853 563093350 /nfs/dbraw/zinc/09/33/50/563093350.db2.gz NCWVUFUETBHBEA-SFHVURJKSA-N 1 0 428.458 4.362 1 0 IIAFRO COc1ccncc1-c1ccc2c(c1)occ(-c1ccc(N3CC[C@H]([NH+](C)C)C3)nc1)c2=O ZINC000036351584 563093423 /nfs/dbraw/zinc/09/34/23/563093423.db2.gz GOBMQLOIUCACAA-IBGZPJMESA-N 1 0 442.519 4.066 1 0 IIAFRO CC[NH+](CC)CCOC(=O)c1cc(-c2csc(-c3ccncc3)n2)c(=O)[nH]c1C(C)C ZINC000038840744 563098422 /nfs/dbraw/zinc/09/84/22/563098422.db2.gz IPSJLLWTAZLENF-UHFFFAOYSA-N 1 0 440.569 4.182 1 0 IIAFRO Cc1cc(-n2ccc(-n3cc[nH]c3=O)n2)c2c([nH+]1)N(c1ccc(Cl)cc1Cl)CC2 ZINC000040391415 563099838 /nfs/dbraw/zinc/09/98/38/563099838.db2.gz MTYWIVRPYVRRLR-UHFFFAOYSA-N 1 0 427.295 4.056 1 0 IIAFRO C[NH+]1CCN(c2cccc3[nH]c(-c4n[nH]c5cc(-c6ccc(N)c(F)c6)ccc54)nc32)CC1 ZINC000040413742 563101916 /nfs/dbraw/zinc/10/19/16/563101916.db2.gz QFMIUUHQPLSESZ-UHFFFAOYSA-N 1 0 441.514 4.246 1 0 IIAFRO COc1cc2c(cc1OC)C(=O)[C@H](Oc1ccc(C(=O)CCC[NH+]3CCCCC3)cc1)C2 ZINC000040860317 563107981 /nfs/dbraw/zinc/10/79/81/563107981.db2.gz AEGALWVHTUOTTL-RUZDIDTESA-N 1 0 437.536 4.339 1 0 IIAFRO [NH2+]=C(c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cn2)cc1)N1CCC1 ZINC000040973619 563115002 /nfs/dbraw/zinc/11/50/02/563115002.db2.gz RWNHQNVWRHMYOS-UHFFFAOYSA-N 1 0 433.899 4.271 1 0 IIAFRO C[N@H+](Cc1cccc(O)c1)C1CCN(c2cc(NC(=O)c3ccc(F)cc3)ccn2)CC1 ZINC000045188623 563123077 /nfs/dbraw/zinc/12/30/77/563123077.db2.gz YWKXMSNIQNOJPO-UHFFFAOYSA-N 1 0 434.515 4.279 1 0 IIAFRO Cc1cccc(C(=O)Nc2ccnc(N3CCC([N@H+](C)Cc4cccc(O)c4)CC3)c2)c1 ZINC000045190218 563123436 /nfs/dbraw/zinc/12/34/36/563123436.db2.gz PECONGKJKFKUKM-UHFFFAOYSA-N 1 0 430.552 4.449 1 0 IIAFRO CC(C)n1cnc2c1nc(N1CC[C@@H]([NH3+])C1)nc2NCc1ccc(-c2ccccc2)cc1 ZINC000045285214 563128168 /nfs/dbraw/zinc/12/81/68/563128168.db2.gz HCVOJJCMECPKGE-OAQYLSRUSA-N 1 0 427.556 4.224 1 0 IIAFRO Cc1cc(N[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)nc(NCCCOC(C)C)[nH+]1 ZINC000045323672 563130763 /nfs/dbraw/zinc/13/07/63/563130763.db2.gz FBKKHPHNMWIERQ-QFIPXVFZSA-N 1 0 439.604 4.094 1 0 IIAFRO COCCCn1c2ccc(C[N@H+](C)C3CCCCC3)cc2nc1NC(=O)c1cccnc1 ZINC000045497110 563134548 /nfs/dbraw/zinc/13/45/48/563134548.db2.gz CWWLBEVLARYNOV-UHFFFAOYSA-N 1 0 435.572 4.485 1 0 IIAFRO Cc1ncoc1-c1nnc(SCCC[N@@H+]2C[C@@H]3C[C@]3(c3cccc(Cl)c3)C2)n1C ZINC000049032018 563135819 /nfs/dbraw/zinc/13/58/19/563135819.db2.gz LCSARSYDEHXRBQ-HRAATJIYSA-N 1 0 429.977 4.188 1 0 IIAFRO OC1(c2ccc(I)cc2)CC[NH+](Cc2c[nH]c3ccccc23)CC1 ZINC000053244150 563141618 /nfs/dbraw/zinc/14/16/18/563141618.db2.gz DKMWFGJOMJUBOA-UHFFFAOYSA-N 1 0 432.305 4.256 1 0 IIAFRO CC(C)C[NH+]1CCN(c2nc(-c3ccnc(NC4CCOCC4)c3)cc3cnccc32)CC1 ZINC000058569498 563144767 /nfs/dbraw/zinc/14/47/67/563144767.db2.gz PQIBJTXBLUQNSP-UHFFFAOYSA-N 1 0 446.599 4.061 1 0 IIAFRO Cc1csc(NC(=O)c2cn3c(n2)nc(C)c(C[NH3+])c3-c2ccc(Cl)cc2Cl)n1 ZINC000058575857 563144851 /nfs/dbraw/zinc/14/48/51/563144851.db2.gz OWMXEZHWICQIBU-UHFFFAOYSA-N 1 0 447.351 4.487 1 0 IIAFRO Clc1cccc([C@H](c2nnnn2Cc2ccccc2)N2CCC[N@@H+](C3CCC3)CC2)c1 ZINC000058582836 563145167 /nfs/dbraw/zinc/14/51/67/563145167.db2.gz LQALSCMEAQLXJH-HSZRJFAPSA-N 1 0 436.991 4.024 1 0 IIAFRO CC(C)c1ccc([C@H](c2nnnn2Cc2ccccc2)N2CCC[N@@H+](C3CCC3)CC2)cc1 ZINC000058591388 563145501 /nfs/dbraw/zinc/14/55/01/563145501.db2.gz FVQLJCRDLNBHPQ-AREMUKBSSA-N 1 0 444.627 4.494 1 0 IIAFRO CCOC(=O)C1=C(C)NC(=[NH2+])N[C@H]1c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1 ZINC000064540125 563155250 /nfs/dbraw/zinc/15/52/50/563155250.db2.gz PPGCIVJHFSLEQF-NRFANRHFSA-N 1 0 435.915 4.198 1 0 IIAFRO CC(C)([NH3+])C(=O)N1CCn2c(nc(-c3ccc(F)cc3)c2Nc2ccc(Cl)c(F)c2)C1 ZINC000072109392 563163218 /nfs/dbraw/zinc/16/32/18/563163218.db2.gz MZDVIWLUBFQDCL-UHFFFAOYSA-N 1 0 445.901 4.305 1 0 IIAFRO O=C(Nc1cccc(O)c1)c1ccc(OCCC[NH+]2CCCC2)cc1OCc1ccccn1 ZINC000072182350 563167420 /nfs/dbraw/zinc/16/74/20/563167420.db2.gz AMZPDASESZAAOP-UHFFFAOYSA-N 1 0 447.535 4.483 1 0 IIAFRO NC(=O)c1ccccc1N1CCC([NH2+][C@H](c2cccnc2)c2ccc(Cl)cc2F)CC1 ZINC000072184933 563167967 /nfs/dbraw/zinc/16/79/67/563167967.db2.gz VZBDGRADRMOFLD-HSZRJFAPSA-N 1 0 438.934 4.321 1 0 IIAFRO [NH3+][C@H]1CN(c2ccc(-n3ccc(-c4ccccc4)cc3=O)cn2)C[C@@H]1c1cc(F)ccc1F ZINC000084619373 563174586 /nfs/dbraw/zinc/17/45/86/563174586.db2.gz XDIUEEGOCPETAG-VWNXMTODSA-N 1 0 444.485 4.109 1 0 IIAFRO O=C(Nc1ccc(C(F)(F)F)c(Cl)c1)N1CCN(C[C@@H]2CCC[N@@H+](C3CC3)C2)CC1 ZINC000084708995 563177123 /nfs/dbraw/zinc/17/71/23/563177123.db2.gz OPWYDQPIOWOAOA-HNNXBMFYSA-N 1 0 444.929 4.383 1 0 IIAFRO C[NH2+][C@@H]1CCc2ccc(CNS(=O)(=O)c3cccc(C)c3)cc2[C@H]1Cc1ccccc1 ZINC000088260877 563180211 /nfs/dbraw/zinc/18/02/11/563180211.db2.gz SPTCBYCVSNSCNG-CLJLJLNGSA-N 1 0 434.605 4.334 1 0 IIAFRO CCCS(=O)(=O)N(C)CCCc1ccc2c(c1)[C@H](Cc1ccc(F)cc1)[C@H]([NH3+])CC2 ZINC000088260975 563180269 /nfs/dbraw/zinc/18/02/69/563180269.db2.gz WCNGGAWHXGIYKS-BJKOFHAPSA-N 1 0 432.605 4.030 1 0 IIAFRO CC[NH2+][C@@H]1CCc2ccc(CCCNS(=O)(=O)CC3CC3)cc2[C@H]1Cc1ccccc1 ZINC000088260963 563180285 /nfs/dbraw/zinc/18/02/85/563180285.db2.gz FAYUCAHTDVXZKE-CLJLJLNGSA-N 1 0 440.653 4.199 1 0 IIAFRO CN(CCCc1ccc2c(c1)[C@@H](Cc1cccc(F)c1)[C@H]([NH3+])CC2)S(=O)(=O)CC1CC1 ZINC000088260972 563180312 /nfs/dbraw/zinc/18/03/12/563180312.db2.gz LBXZITBRCBESHX-JWQCQUIFSA-N 1 0 444.616 4.030 1 0 IIAFRO CCC[N@H+](CCN1CCN(Cc2cc3ccccc3[nH]2)CC1)[C@@H]1CCc2c(O)cccc2C1 ZINC000095574129 563185220 /nfs/dbraw/zinc/18/52/20/563185220.db2.gz ZJEOOWHLNQLCFZ-RUZDIDTESA-N 1 0 446.639 4.261 1 0 IIAFRO C[NH+]1CCN(c2ccc(Nc3ncc4nc(Nc5ccccc5)n(C5CC5)c4n3)cc2)CC1 ZINC000095578682 563186803 /nfs/dbraw/zinc/18/68/03/563186803.db2.gz WABPITVYBFPGOY-UHFFFAOYSA-N 1 0 440.555 4.400 1 0 IIAFRO Cc1nc(-c2cccc(F)c2)ccc1C(=O)N(C)c1ccc(CN2CC[NH2+][C@@H](C)C2)cc1 ZINC000095598497 563192143 /nfs/dbraw/zinc/19/21/43/563192143.db2.gz HLDDGEFVROITRB-SFHVURJKSA-N 1 0 432.543 4.266 1 0 IIAFRO FC(F)COc1ccccc1-c1cccn2nc(Nc3ccc4c(c3)CC[NH2+]CC4)nc12 ZINC000096169867 563195471 /nfs/dbraw/zinc/19/54/71/563195471.db2.gz UADYJUZZUPEKTR-UHFFFAOYSA-N 1 0 435.478 4.472 1 0 IIAFRO CC(C)(C[NH3+])COc1cccc2ccc(-c3nnc4ccc(Br)cn43)nc21 ZINC000096175030 563196141 /nfs/dbraw/zinc/19/61/41/563196141.db2.gz YRYBUDFRAMZDPV-UHFFFAOYSA-N 1 0 426.318 4.071 1 0 IIAFRO Cc1cc(N2CC[C@@H]([N@H+]3CCC[C@@H]3C)C2)ccc1NC(=O)c1ccc(-n2cccn2)cc1 ZINC000096929265 563198595 /nfs/dbraw/zinc/19/85/95/563198595.db2.gz HOWBQLKTQUEXHG-GBXCKJPGSA-N 1 0 429.568 4.496 1 0 IIAFRO C[C@H]1[C@H]2[C@@H](O[C@]13CC[C@@H](C)C[NH2+]3)[C@H](O)[C@H]1[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]21C ZINC000095912241 291384849 /nfs/dbraw/zinc/38/48/49/291384849.db2.gz NDRFXTSOOBKFGG-TXDBDJJYSA-N 1 0 429.645 4.258 1 0 biogenic,in-vitro IIAFRO OCCn1c(C[NH2+]CCCNc2nc3ccccc3[nH]2)cc2c1cc(Cl)cc2Cl ZINC000001549757 562922837 /nfs/dbraw/zinc/92/28/37/562922837.db2.gz JCEOIIIPEPYSSD-UHFFFAOYSA-N 1 0 432.355 4.409 1 0 IIAFRO CC(C)n1nc(C(=O)NC2CC[NH+](CCCOc3ccc(F)cc3)CC2)c2ccccc21 ZINC000003940807 562939626 /nfs/dbraw/zinc/93/96/26/562939626.db2.gz NSXNSDCTVKTDCG-UHFFFAOYSA-N 1 0 438.547 4.420 1 0 IIAFRO CC(/C=N/OCCC[NH3+])=C\[C@H]1CC[C@]2(O)[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000003948852 562939756 /nfs/dbraw/zinc/93/97/56/562939756.db2.gz GIZAEZPLWLWLLO-YXYFVQLZSA-N 1 0 432.649 4.419 1 0 IIAFRO Cc1ccc(CN2CCOc3ccc(C[NH+]4CCC(Oc5cccnc5)CC4)cc3C2)o1 ZINC000012030244 562980536 /nfs/dbraw/zinc/98/05/36/562980536.db2.gz TVUFSRYTLWPLCT-UHFFFAOYSA-N 1 0 433.552 4.421 1 0 IIAFRO O=C1c2ccccc2CN1C1CCC([NH+]2CCN(c3nsc4ccccc43)CC2)CC1 ZINC000012356423 562981518 /nfs/dbraw/zinc/98/15/18/562981518.db2.gz SAUISYWTBAVIOY-UHFFFAOYSA-N 1 0 432.593 4.386 1 0 IIAFRO COc1ccc(-c2cc(=O)c3cc(OCCCCC[NH+]4CCC(O)CC4)ccc3o2)cc1 ZINC000013454441 562987630 /nfs/dbraw/zinc/98/76/30/562987630.db2.gz HGUUVZKRCZAQKY-UHFFFAOYSA-N 1 0 437.536 4.474 1 0 IIAFRO COc1cc2[nH]c(-c3ccc4c(c3)[C@@H]([NH+](C)C)[C@H](OC)C4)cc(=O)c2cc1-c1cnco1 ZINC000013487627 562989446 /nfs/dbraw/zinc/98/94/46/562989446.db2.gz UUCFPVDYHFMUEC-ILBGXUMGSA-N 1 0 431.492 4.445 1 0 IIAFRO O=S(=O)(Nc1ccc2[nH]cc(C[C@@H]3CCC[NH2+]3)c2c1)c1ccc(Br)cc1 ZINC000013607633 562997424 /nfs/dbraw/zinc/99/74/24/562997424.db2.gz MCMCQTRQPVYKPN-HNNXBMFYSA-N 1 0 434.359 4.026 1 0 IIAFRO C[N@@H+]1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@]2(OCc1cccc2ccccc21)CCC(=O)[C@@H]3O5 ZINC000013643639 562998597 /nfs/dbraw/zinc/99/85/97/562998597.db2.gz QCOHCCAYFMDVKX-HBMTYJCASA-N 1 0 441.527 4.123 1 0 IIAFRO O=S(=O)(N[C@H]1C2CC[NH+](CC2)[C@H]1C(c1ccccc1)c1ccccc1)c1ccccc1 ZINC000013744562 563003770 /nfs/dbraw/zinc/00/37/70/563003770.db2.gz XDUINQTYZZSOSK-UIOOFZCWSA-N 1 0 432.589 4.260 1 0 IIAFRO C[C@H]1CN(C(=O)N2Cc3c(-c4ccc(F)cc4)ncn3-c3cccc(Cl)c32)C[C@H](C)[NH2+]1 ZINC000013758956 563004804 /nfs/dbraw/zinc/00/48/04/563004804.db2.gz QFHHBHRTSRHQEF-GJZGRUSLSA-N 1 0 439.922 4.454 1 0 IIAFRO [NH3+]C1CCC(CNC(=O)[C@@H]2CCCN2C(=O)C[C@H](c2ccccc2)C2CCCCC2)CC1 ZINC000013766190 563005615 /nfs/dbraw/zinc/00/56/15/563005615.db2.gz OAJRNWZKUQCUPI-VYEPWSALSA-N 1 0 439.644 4.365 1 0 IIAFRO Cc1cccc(C)c1N1CCN(CCC2CC[NH+](C[C@H]3COc4ccccc4O3)CC2)C1=O ZINC000013813717 563009138 /nfs/dbraw/zinc/00/91/38/563009138.db2.gz XEVPCWZBRVLBPV-QHCPKHFHSA-N 1 0 449.595 4.488 1 0 IIAFRO [NH2+]=C(NCCCc1c[nH]cn1)NCC[C@H](c1cccc(C(F)(F)F)c1)c1ccccn1 ZINC000013816204 563009375 /nfs/dbraw/zinc/00/93/75/563009375.db2.gz JPCYHIRZYSZQKJ-LJQANCHMSA-N 1 0 430.478 4.092 1 0 IIAFRO Cc1cc(O)cc(C)c1C[C@H]([NH3+])C(=O)N1Cc2ccccc2C[C@H]1COCc1ccccc1 ZINC000013863361 563013305 /nfs/dbraw/zinc/01/33/05/563013305.db2.gz ZTQQXSLWESVZAR-IGKIAQTJSA-N 1 0 444.575 4.049 1 0 IIAFRO CCOc1ccc([C@@H](Nc2ccc(C(N)=[NH2+])cc2)C(=O)NCc2ccccc2)cc1OCC ZINC000014953369 563015738 /nfs/dbraw/zinc/01/57/38/563015738.db2.gz UNPGSBXHFNJKSN-XMMPIXPASA-N 1 0 446.551 4.238 1 0 IIAFRO COc1cccc(-c2nn(C)c3sc(C(=O)NCC[N@H+](C)Cc4ccccc4)cc23)c1 ZINC000020233496 563024124 /nfs/dbraw/zinc/02/41/24/563024124.db2.gz FKDCGJVTCXHXQI-UHFFFAOYSA-N 1 0 434.565 4.172 1 0 IIAFRO CN1CCC([NH+]2CCC(Oc3cccc(C(=O)NCCCC4CCCC4)c3)CC2)CC1 ZINC000020775819 563025128 /nfs/dbraw/zinc/02/51/28/563025128.db2.gz PBMPPEPAVRJFKY-UHFFFAOYSA-N 1 0 427.633 4.324 1 0 IIAFRO C[N@H+](Cc1ccccc1)C1CCN(C[C@@H](F)Cc2c[nH]c3ccc(-n4cnnc4)cc23)CC1 ZINC000026183323 563029721 /nfs/dbraw/zinc/02/97/21/563029721.db2.gz ZHPQQZJJWUOHFA-QFIPXVFZSA-N 1 0 446.574 4.226 1 0 IIAFRO CC[C@H](/C=C/C(=O)OCC[NH+](C)C)[C@@]1(C)CC[C@@H]2[C@H](CC[C@@H]3C[C@@H](O)CC[C@@]32C)C1=O ZINC000026824448 563036990 /nfs/dbraw/zinc/03/69/90/563036990.db2.gz IJRWRMFNPYXLPH-WGNZRQHJSA-N 1 0 433.633 4.236 1 0 IIAFRO CC[C@@H](/C=C/C(=O)OCC[NH+](C)C)[C@]1(C)CC[C@H]2[C@@H](CC[C@@H]3C[C@@H](O)CC[C@@]32C)C1=O ZINC000026834832 563037357 /nfs/dbraw/zinc/03/73/57/563037357.db2.gz IJRWRMFNPYXLPH-WEYMKNGBSA-N 1 0 433.633 4.236 1 0 IIAFRO OCC[NH+]1CCN(CCCN2c3cscc3Sc3ccc(C(F)(F)F)cc32)CC1 ZINC000026957046 563038233 /nfs/dbraw/zinc/03/82/33/563038233.db2.gz WRXYZJDVRPMEAY-UHFFFAOYSA-N 1 0 443.560 4.370 1 0 IIAFRO COC(=O)C[C@H]([NH2+]C[C@@H]1CN=C(c2ccccc2F)c2ccccc2N1C)c1ccccc1 ZINC000027520127 563042689 /nfs/dbraw/zinc/04/26/89/563042689.db2.gz COAZJQLEWBNTGL-YKSBVNFPSA-N 1 0 445.538 4.376 1 0 IIAFRO CN1c2ccccc2C(c2ccccc2F)=[NH+]C[C@@H]1CNC(=O)Cc1c[nH]c2ccccc12 ZINC000027520910 563042737 /nfs/dbraw/zinc/04/27/37/563042737.db2.gz BAYFEFXAUQUWCZ-IBGZPJMESA-N 1 0 440.522 4.322 1 0 IIAFRO CN1c2ccccc2C(c2ccccc2F)=[NH+]C[C@@H]1CNC(=O)c1cc2ccccc2[nH]1 ZINC000027523076 563042831 /nfs/dbraw/zinc/04/28/31/563042831.db2.gz DBKVZDRDRZHBQM-GOSISDBHSA-N 1 0 426.495 4.393 1 0 IIAFRO CC(=O)O[C@H]1C(=O)N(CC[NH+](C)C)c2ccc(Cl)cc2S[C@@H]1c1ccc(C)cc1 ZINC000027740258 563046447 /nfs/dbraw/zinc/04/64/47/563046447.db2.gz DDYPXZJCQYENBB-NHCUHLMSSA-N 1 0 432.973 4.322 1 0 IIAFRO COc1ccc(CC[NH2+]C[C@@H](O)COc2cccc3c2[C@@H]2CCCCC[C@H]32)cc1OC ZINC000027888376 563047960 /nfs/dbraw/zinc/04/79/60/563047960.db2.gz GCOKFZQRNQCLIH-QHAWAJNXSA-N 1 0 425.569 4.421 1 0 IIAFRO COc1ccccc1N1CC[NH+](CC[C@H]2OCC(C)(C)c3cc(OC)c(OC)cc32)CC1 ZINC000027903225 563048416 /nfs/dbraw/zinc/04/84/16/563048416.db2.gz RSJLMCWHTWJLBQ-JOCHJYFZSA-N 1 0 440.584 4.274 1 0 IIAFRO O[C@@H]1CN(Cc2ccccc2Br)CC[C@H]1[NH+]1CCC(c2ccccc2)CC1 ZINC000028014368 563049876 /nfs/dbraw/zinc/04/98/76/563049876.db2.gz MIDWFFPRYSZFDR-DHIUTWEWSA-N 1 0 429.402 4.264 1 0 IIAFRO Clc1ccc(-c2nc3c(ncnc3N3C[C@H]4CC[N@H+](Cc5ccccc5)[C@@H]4C3)o2)cn1 ZINC000028113191 563050919 /nfs/dbraw/zinc/05/09/19/563050919.db2.gz BEZADOVZHRCEFY-QZTJIDSGSA-N 1 0 432.915 4.044 1 0 IIAFRO O=C1CCC(=O)N1CCCCCn1c2cc(Cl)c(Cl)cc2nc1C1CC[NH2+]CC1 ZINC000028228877 563051836 /nfs/dbraw/zinc/05/18/36/563051836.db2.gz KIDJJMPDLYIYSG-UHFFFAOYSA-N 1 0 437.371 4.129 1 0 IIAFRO Cc1c2cc(Cl)ccc2sc1S(=O)(=O)n1ccc2c1cccc2N1CC[NH2+]CC1 ZINC000028524529 563056490 /nfs/dbraw/zinc/05/64/90/563056490.db2.gz BWSUCEKJIUFWEW-UHFFFAOYSA-N 1 0 445.997 4.464 1 0 IIAFRO O=C(N[C@@H]1CCc2cc(CC[NH+]3CCN(c4nsc5ccccc54)CC3)ccc21)C1CC1 ZINC000029038740 563071803 /nfs/dbraw/zinc/07/18/03/563071803.db2.gz LSIUKLXQSPBSEE-HSZRJFAPSA-N 1 0 446.620 4.175 1 0 IIAFRO [NH3+]CCCn1cc(C2=C(c3cccc(Oc4ccccc4)c3)C(=O)NC2=O)c2ccccc21 ZINC000029125301 563074283 /nfs/dbraw/zinc/07/42/83/563074283.db2.gz YDPRFXQESMXQPF-UHFFFAOYSA-N 1 0 437.499 4.350 1 0 IIAFRO CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]([NH3+])CC(C)(C)CCc1ccc(CO)c2ccccc12 ZINC000029346484 563078723 /nfs/dbraw/zinc/07/87/23/563078723.db2.gz MMGFQKAXPIEMEP-NGXZDTIWSA-N 1 0 442.644 4.312 1 0 IIAFRO O=C(Nc1ccccc1OCCCO)N[C@@H]1CC[N@H+](Cc2ccc3cc(F)ccc3c2)C1 ZINC000034376363 563086180 /nfs/dbraw/zinc/08/61/80/563086180.db2.gz YYHNQEPJISUEBC-JOCHJYFZSA-N 1 0 437.515 4.136 1 0 IIAFRO Cc1ccc([C@H]2C[C@H]3CC[C@@H]([C@@H]2C(=O)OC/C=C/I)[N@@H+]3C)cc1 ZINC000036177221 563091531 /nfs/dbraw/zinc/09/15/31/563091531.db2.gz JYVUVBBGJVSAKX-DCFBDISISA-N 1 0 425.310 4.053 1 0 IIAFRO C[NH+](C)CCNC(=O)c1nc(-c2ccc(Cl)cc2Cl)n(-c2ccc(Cl)cc2)n1 ZINC000040466824 563103971 /nfs/dbraw/zinc/10/39/71/563103971.db2.gz AFDCQBQZRAFVFB-UHFFFAOYSA-N 1 0 438.746 4.186 1 0 IIAFRO C[N@@H+]1C[C@](OCCCO[N+](=O)[O-])(c2ccc(-c3ccccc3)cc2)O[C@H]2CCCC[C@@H]21 ZINC000040741537 563106133 /nfs/dbraw/zinc/10/61/33/563106133.db2.gz WOGXTMUXAKBBQQ-KMDXXIMOSA-N 1 0 426.513 4.395 1 0 IIAFRO CCCC[N@H+](Cc1ccc(Cl)cc1)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000040918683 563111868 /nfs/dbraw/zinc/11/18/68/563111868.db2.gz GMEAJZPKFAOBST-JOCHJYFZSA-N 1 0 434.918 4.400 1 0 IIAFRO COc1ccc(Cn2c3ccccc3nc2N2CCC([NH2+]CC3CCOCC3)CC2)cc1 ZINC000043025511 563117442 /nfs/dbraw/zinc/11/74/42/563117442.db2.gz NMEALLMQARPNTN-UHFFFAOYSA-N 1 0 434.584 4.078 1 0 IIAFRO CSc1ncc2c(n1)C[C@H](C[NH+]1CCC(c3noc4cc(F)ccc43)CC1)CC2=O ZINC000045245230 563126412 /nfs/dbraw/zinc/12/64/12/563126412.db2.gz FNRRHBXSSQNLPH-ZDUSSCGKSA-N 1 0 426.517 4.104 1 0 IIAFRO O=c1[nH]c2cccc(OC3CC[NH+](C[C@@H]4CCc5[nH]c6ccc(F)cc6c5C4)CC3)c2o1 ZINC000045245747 563126554 /nfs/dbraw/zinc/12/65/54/563126554.db2.gz LFIZODYQZSDNLI-OAHLLOKOSA-N 1 0 435.499 4.390 1 0 IIAFRO C[C@@H](Cc1ccc(OCCCCOc2ccccc2)cc1)[NH2+]CCCN1CCOCC1 ZINC000045325212 563130978 /nfs/dbraw/zinc/13/09/78/563130978.db2.gz LFNIVEYIUGNFLE-QHCPKHFHSA-N 1 0 426.601 4.168 1 0 IIAFRO FC(F)(F)c1nc2c(cccc2N2CC[NH+](CCc3cccc4[nH]c(=S)[nH]c43)CC2)[nH]1 ZINC000045498544 563134711 /nfs/dbraw/zinc/13/47/11/563134711.db2.gz KHUYCZXMBQZYJY-UHFFFAOYSA-N 1 0 446.502 4.485 1 0 IIAFRO COc1ccc(C(=O)NC2(c3ccccc3)CCN(c3cc(N)cc[nH+]3)CC2)cc1Cl ZINC000045505825 563134807 /nfs/dbraw/zinc/13/48/07/563134807.db2.gz PDEWBENUIOTOBY-UHFFFAOYSA-N 1 0 436.943 4.252 1 0 IIAFRO COc1cccc2c1O[C@@H](c1ccc(OCCC[N@@H+]3CCC[C@H]3C)cc1)[C@H](C)S2(=O)=O ZINC000056834555 563142668 /nfs/dbraw/zinc/14/26/68/563142668.db2.gz FWYZZPBECMKUCM-IEGUWTFLSA-N 1 0 445.581 4.244 1 0 IIAFRO CCC/C=C/c1cc2c(n1C)[C@@H]1Oc3c4c(ccc3O)C[C@H]3[N@@H+](CC5CC5)CC[C@]41[C@@]3(O)C2 ZINC000058576419 563144870 /nfs/dbraw/zinc/14/48/70/563144870.db2.gz BXWAUTPVMVQUIZ-VILXQWKCSA-N 1 0 446.591 4.243 1 0 IIAFRO Cc1ccc2c(ccc3c2O[C@@H](C[N@H+]2CCN(c4ccc5ccccc5n4)C[C@H]2C)CO3)n1 ZINC000058594510 563145693 /nfs/dbraw/zinc/14/56/93/563145693.db2.gz SZQOJBUUZPJIPU-CTNGQTDRSA-N 1 0 440.547 4.442 1 0 IIAFRO Cc1c(C(=O)NCCC[NH+](C)C)sc2ncnc(Nc3ccc(F)cc3OC(C)C)c12 ZINC000068199765 563161093 /nfs/dbraw/zinc/16/10/93/563161093.db2.gz RTSIVZFZSQNFQG-UHFFFAOYSA-N 1 0 445.564 4.351 1 0 IIAFRO Cc1ncoc1C(=O)N1CCC([NH2+][C@@H](c2ccc(C(F)(F)F)cc2)c2cccnc2)CC1 ZINC000072184841 563167884 /nfs/dbraw/zinc/16/78/84/563167884.db2.gz HFVFRWSFYVPKGR-FQEVSTJZSA-N 1 0 444.457 4.381 1 0 IIAFRO O=C(C[N@H+]1CCC[C@@H](c2nc3ccccc3n2Cc2ccc(F)cc2)C1)N1CCCCC1 ZINC000073222876 563170821 /nfs/dbraw/zinc/17/08/21/563170821.db2.gz SYDJFDHCVPRQIP-OAQYLSRUSA-N 1 0 434.559 4.416 1 0 IIAFRO Cc1ccccc1Sc1nc2ccc(N(C)C(=O)/C=C/C[NH+](C)C)cc2n2cncc12 ZINC000073389221 563172722 /nfs/dbraw/zinc/17/27/22/563172722.db2.gz QZEKMXLWXCWZKO-JXMROGBWSA-N 1 0 431.565 4.423 1 0 IIAFRO CCCc1ccc(S(=O)(=O)Nc2cc(CN3CC[NH+](CCC)CC3)ccc2C)cc1 ZINC000084671791 563175347 /nfs/dbraw/zinc/17/53/47/563175347.db2.gz DOGKWFMFMFZQHL-UHFFFAOYSA-N 1 0 429.630 4.276 1 0 IIAFRO O=C(NCC[NH+]1CCCC1)c1cccc(-c2ccc(/C=C3/C(=O)Nc4ccc(F)cc43)o2)c1 ZINC000084710348 563177288 /nfs/dbraw/zinc/17/72/88/563177288.db2.gz UTCSFSCIISEIJY-CJLVFECKSA-N 1 0 445.494 4.404 1 0 IIAFRO CCCS(=O)(=O)NCCCc1ccc2c(c1)[C@@H](Cc1ccc(F)cc1)[C@H]([NH2+]CC)CC2 ZINC000088260946 563180267 /nfs/dbraw/zinc/18/02/67/563180267.db2.gz PSEURHOOYNKARX-JWQCQUIFSA-N 1 0 446.632 4.338 1 0 IIAFRO Cc1cn([C@H]2CCC[N@H+](Cc3cccc(Oc4cc(F)cc(Cl)c4)c3)C2)c(=O)[nH]c1=O ZINC000095572270 563184765 /nfs/dbraw/zinc/18/47/65/563184765.db2.gz DDJRCGBKZGPQRF-IBGZPJMESA-N 1 0 443.906 4.267 1 0 IIAFRO CC(C)c1ccccc1OCC[NH+]1CCC(CNS(=O)(=O)c2ccc(F)cc2)CC1 ZINC000095577293 563186207 /nfs/dbraw/zinc/18/62/07/563186207.db2.gz IXEYQNFHDYVRSV-UHFFFAOYSA-N 1 0 434.577 4.018 1 0 IIAFRO COc1cc2c(cc1OC)C(=O)[C@@H](CCCCCC[NH2+][C@H]1CCCc3[nH]c(=O)ccc31)C2 ZINC000095585376 563188831 /nfs/dbraw/zinc/18/88/31/563188831.db2.gz OPBAUMOQWYRIST-UWJYYQICSA-N 1 0 438.568 4.365 1 0 IIAFRO O=C(C1CCCC1)N1CCCC[N@@H+]2[C@@H](CO)[C@H](c3ccc(-c4cccc(F)c4)cc3)[C@@H]2C1 ZINC000095873186 563194774 /nfs/dbraw/zinc/19/47/74/563194774.db2.gz VCQGSBPJXFZGLC-KKUQBAQOSA-N 1 0 436.571 4.434 1 0 IIAFRO Cc1cccc(-c2ccc([C@H]3[C@H](CO)[N@@H+]4CCCCN(C(=O)c5cccnc5)C[C@@H]34)cc2)c1 ZINC000095874182 563194787 /nfs/dbraw/zinc/19/47/87/563194787.db2.gz ZJACNHKRKAUMGK-GMQQYTKMSA-N 1 0 441.575 4.122 1 0 IIAFRO Cc1cccc(-c2ccc([C@@H]3[C@@H]4CN(C(=O)c5ccncc5)CCCC[N@H+]4[C@@H]3CO)cc2)c1 ZINC000095875665 563194830 /nfs/dbraw/zinc/19/48/30/563194830.db2.gz CTIVKHMDIGUBMH-OYUWMTPXSA-N 1 0 441.575 4.122 1 0 IIAFRO C[NH+](C)C/C=C/C(=O)N1Cc2sc3ncnc(Nc4ccc(F)c(Cl)c4)c3c2C1 ZINC000096172259 563195650 /nfs/dbraw/zinc/19/56/50/563195650.db2.gz LCOUDBVKMKTAKW-ONEGZZNKSA-N 1 0 431.924 4.187 1 0 IIAFRO OC[C@H]1C[C@@H](O)CC[N@@H+]1CCc1ccc(Nc2nc(-c3cccc(F)c3)cs2)cc1 ZINC000096273998 563196966 /nfs/dbraw/zinc/19/69/66/563196966.db2.gz GDGDNJKYJBXPAM-RTWAWAEBSA-N 1 0 427.545 4.053 1 0 IIAFRO CNc1[nH]c2cc3c(cc2[nH+]1)N(Cc1ccc(S(=O)(=O)c2ccccc2)cc1)CCC3 ZINC000013451095 132346987 /nfs/dbraw/zinc/34/69/87/132346987.db2.gz FVAAWDJZOLPJRV-UHFFFAOYSA-N 1 0 432.549 4.390 1 0 IIAFRO COc1ccc([C@H]2Sc3cc(Cl)ccc3N(CC[NH+](C)C)C(=O)[C@H]2OC(C)=O)cc1 ZINC000001999850 562925477 /nfs/dbraw/zinc/92/54/77/562925477.db2.gz GYKFWCDBQAFCLJ-LEWJYISDSA-N 1 0 448.972 4.022 1 0 in-man IIAFRO Brc1ccc(-c2nnc3sc(C[NH2+]Cc4ccc5c(c4)OCO5)cn32)cc1 ZINC000002467114 562928112 /nfs/dbraw/zinc/92/81/12/562928112.db2.gz JQSHFTSOVIGTDU-UHFFFAOYSA-N 1 0 443.326 4.239 3 0 aggregator IIAFRO CC[NH+](CC)CCCNc1ncc2cc(-c3c(Cl)cccc3Cl)c(=O)n(C)c2n1 ZINC000003834108 562939123 /nfs/dbraw/zinc/93/91/23/562939123.db2.gz NZHAVEPSCYGCPU-UHFFFAOYSA-N 1 0 434.371 4.446 1 0 IIAFRO COC[C@@H]1CCCCN1C(=O)c1ccc(OC2CC[NH+](CCc3ccccc3)CC2)cc1 ZINC000012580423 562982752 /nfs/dbraw/zinc/98/27/52/562982752.db2.gz AJSDZNJKRRYSJR-DEOSSOPVSA-N 1 0 436.596 4.414 3 0 IIAFRO Cc1c(F)c(Oc2cccc(C(N)=[NH2+])c2)nc(Oc2cccc([S@@](=O)N(C)C)c2)c1F ZINC000013474009 562988592 /nfs/dbraw/zinc/98/85/92/562988592.db2.gz NURLQPHIVLDBNM-HKBQPEDESA-N 1 0 446.479 4.121 1 0 IIAFRO O=S(=O)(Nc1ccc2[nH]cc(C[C@H]3CCC[NH2+]3)c2c1)c1ccc(OC(F)(F)F)cc1 ZINC000013607642 562997502 /nfs/dbraw/zinc/99/75/02/562997502.db2.gz GPGKITHSXNNQNV-CQSZACIVSA-N 1 0 439.459 4.162 1 0 IIAFRO Cc1c(-c2ccccc2F)c(=O)n(C[C@H]([NH3+])c2ccccc2)c(=O)n1Cc1ccc(F)cc1 ZINC000013609685 562997672 /nfs/dbraw/zinc/99/76/72/562997672.db2.gz YYEUSTDJRDIZRO-QHCPKHFHSA-N 1 0 447.485 4.012 1 0 IIAFRO CNC(=O)Oc1cccc(C[N@H+](C)CCCCCCCOc2ccc3c(c2)OCC3=O)c1 ZINC000013646423 562998752 /nfs/dbraw/zinc/99/87/52/562998752.db2.gz OGPXTGFJHPRGJU-UHFFFAOYSA-N 1 0 440.540 4.441 1 0 IIAFRO O=C(NCCCC[NH+]1CCN(c2nsc3ccccc32)CC1)c1ccc(Cl)cc1 ZINC000013747118 563004111 /nfs/dbraw/zinc/00/41/11/563004111.db2.gz RUKGNEZVPPFFKX-UHFFFAOYSA-N 1 0 428.989 4.282 1 0 IIAFRO O=C1N(CCC2CC[NH+](C[C@H]3COc4ccccc4O3)CC2)CCN1c1ccc(F)cc1 ZINC000013813760 563009147 /nfs/dbraw/zinc/00/91/47/563009147.db2.gz CUKKDSZGDDPEQR-QFIPXVFZSA-N 1 0 439.531 4.010 1 0 IIAFRO COc1ccc(N2CC[C@H](c3ccc(OC)c(OCC[NH+]4CCCCC4)c3)C2=O)cc1F ZINC000013977836 563014088 /nfs/dbraw/zinc/01/40/88/563014088.db2.gz JZLJFPPMJZLDTF-HXUWFJFHSA-N 1 0 442.531 4.228 1 0 IIAFRO C[NH+](C)CCCC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1 ZINC000016052473 563020778 /nfs/dbraw/zinc/02/07/78/563020778.db2.gz QKNUBNZRMFTLIJ-UHFFFAOYSA-N 1 0 428.334 4.416 1 0 IIAFRO O[C@@H]1CCCC[C@@H]1C[NH+]1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000022927541 563026174 /nfs/dbraw/zinc/02/61/74/563026174.db2.gz FEVPYBAQJXRXBI-RCZVLFRGSA-N 1 0 444.566 4.240 1 0 IIAFRO COc1ccc(OCCC[N@@H+]2CCC[C@@H](N3CCc4cc(OC)c(OC)cc4C3)C2)cc1 ZINC000022930483 563026301 /nfs/dbraw/zinc/02/63/01/563026301.db2.gz FGVYGZGVHUQDFG-JOCHJYFZSA-N 1 0 440.584 4.004 1 0 IIAFRO CN(C)CC[N@H+](C)CCCN1C(=O)CS[C@@H]1c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 ZINC000022939068 563026659 /nfs/dbraw/zinc/02/66/59/563026659.db2.gz XUQZQMSJCQZBRO-HSZRJFAPSA-N 1 0 449.705 4.445 1 0 IIAFRO Clc1ccc(CN2CC[NH+](CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1 ZINC000022939213 563026728 /nfs/dbraw/zinc/02/67/28/563026728.db2.gz WXSZHNICTMDLAC-UHFFFAOYSA-N 1 0 434.975 4.152 1 0 IIAFRO COc1ccc(C[C@@H]2[NH2+]CCc3c4cc(I)ccc4[nH]c32)cc1OC ZINC000026670182 563035285 /nfs/dbraw/zinc/03/52/85/563035285.db2.gz GSXWLZYYQQKDSG-KRWDZBQOSA-N 1 0 448.304 4.219 1 0 IIAFRO N=c1sc2cc(OC(F)(F)F)ccc2n1CCC[NH+]1CCN(c2ccccc2)CC1 ZINC000026720157 563035596 /nfs/dbraw/zinc/03/55/96/563035596.db2.gz FWERNMPKOWJWRZ-UHFFFAOYSA-N 1 0 436.503 4.293 1 0 IIAFRO Clc1cc2nc(C3CC[NH2+]CC3)n(Cc3ccc(Cn4cncn4)cc3)c2cc1Cl ZINC000026955099 563038169 /nfs/dbraw/zinc/03/81/69/563038169.db2.gz QLSKPXCUWXWWLA-UHFFFAOYSA-N 1 0 441.366 4.498 1 0 IIAFRO COC(=O)C[C@H]([NH2+]C[C@H]1CN=C(c2ccccc2F)c2ccccc2N1C)c1ccccc1 ZINC000027520131 563042699 /nfs/dbraw/zinc/04/26/99/563042699.db2.gz COAZJQLEWBNTGL-RDPSFJRHSA-N 1 0 445.538 4.376 1 0 IIAFRO COc1ccc([C@H]2Sc3c(Cl)c(Cl)ccc3N(CC[NH+](C)C)C(=O)[C@@H]2O)cc1 ZINC000027732661 563046156 /nfs/dbraw/zinc/04/61/56/563046156.db2.gz IJGMQGJBRDNOQJ-QZTJIDSGSA-N 1 0 441.380 4.105 1 0 IIAFRO CC[NH+](CC)CCN1c2ccc(Cl)cc2S[C@@H](c2ccc(OC)cc2)[C@H](O)C1=O ZINC000027736403 563046455 /nfs/dbraw/zinc/04/64/55/563046455.db2.gz QDYPFYYQCPPKQF-SFTDATJTSA-N 1 0 434.989 4.231 1 0 IIAFRO COc1ccc([C@@H]2Sc3ccc(Cl)cc3N(CC[NH+](C)C)C(=O)[C@@H]2OC(C)=O)cc1 ZINC000027745484 563046584 /nfs/dbraw/zinc/04/65/84/563046584.db2.gz NFZYSDWLIOQBHJ-RTWAWAEBSA-N 1 0 448.972 4.022 1 0 IIAFRO CCC[N@H+](C)CCN1c2ccc(Cl)cc2S[C@H](c2ccc(OC)cc2)[C@@H](O)C1=O ZINC000027751014 563046784 /nfs/dbraw/zinc/04/67/84/563046784.db2.gz QSAXWKNSMSMNNH-NHCUHLMSSA-N 1 0 434.989 4.231 1 0 IIAFRO COc1ccccc1N1CC[NH+](CC[C@@H]2OC(C)(C)Cc3cc(OC)c(OC)cc32)CC1 ZINC000027882040 563047853 /nfs/dbraw/zinc/04/78/53/563047853.db2.gz KNNJCPUQROMMIJ-QFIPXVFZSA-N 1 0 440.584 4.317 1 0 IIAFRO CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)OC)C(=O)C[C@@H]1SCC[NH3+] ZINC000028013144 563049782 /nfs/dbraw/zinc/04/97/82/563049782.db2.gz JHWCSDFVNQLTJX-AMPFMQODSA-N 1 0 425.635 4.039 1 0 IIAFRO C[C@@H]([C@@H](c1ccc2cc(OCc3cccc(C(N)=O)c3)ccc2c1)n1ccnc1)[NH+](C)C ZINC000028344438 563052922 /nfs/dbraw/zinc/05/29/22/563052922.db2.gz GNOBXZHCXJWOKL-BVZFJXPGSA-N 1 0 428.536 4.254 1 0 IIAFRO COc1cc2c(cc1N1CC[NH+](C)CC1)N(C(=O)Nc1cccc(Cl)c1Cl)CC2 ZINC000028522917 563056182 /nfs/dbraw/zinc/05/61/82/563056182.db2.gz DJTDQOVOQOPRSJ-UHFFFAOYSA-N 1 0 435.355 4.348 1 0 IIAFRO CC1(C)[C@@H]2C[C@H]1C(C[NH+]1CCC(NC(=O)Nc3cccc(O[C@H]4CCOC4)c3)CC1)=CC2 ZINC000028708701 563062411 /nfs/dbraw/zinc/06/24/11/563062411.db2.gz CAVVRABXRIPBJE-IGKWTDBASA-N 1 0 439.600 4.433 1 0 IIAFRO C[C@@H]1CN(c2cccc3cc(F)ccc32)CC[N@@H+]1CC[C@H]1OCCc2cc(C(N)=O)ccc21 ZINC000028821522 563065323 /nfs/dbraw/zinc/06/53/23/563065323.db2.gz BVWYBVKUPUODDY-WXTAPIANSA-N 1 0 447.554 4.292 1 0 IIAFRO Cc1ccc2c(cccc2OCC[NH+]2CCC(Cc3ccc4c(c3)N(C)C(=O)CO4)CC2)n1 ZINC000028954152 563069986 /nfs/dbraw/zinc/06/99/86/563069986.db2.gz WZBKUESQVZMMIH-UHFFFAOYSA-N 1 0 445.563 4.232 1 0 IIAFRO CC[NH+](CC)CC1CCN(C(=O)[C@H](NC(=O)c2ccc3cc[nH]c3c2)c2ccccc2)CC1 ZINC000028957250 563070441 /nfs/dbraw/zinc/07/04/41/563070441.db2.gz XDHQLQWMEDPMOF-RUZDIDTESA-N 1 0 446.595 4.219 1 0 IIAFRO CSc1ncc2cc(-c3ccccc3)c(-c3ccc(C[NH2+]CCC(N)=O)cc3)nc2n1 ZINC000028980007 563071574 /nfs/dbraw/zinc/07/15/74/563071574.db2.gz ZIEOPLAPGXNRCU-UHFFFAOYSA-N 1 0 429.549 4.046 1 0 IIAFRO CC(C)C(=O)N[C@@H]1CCc2cc(CC[NH+]3CCN(c4nsc5ccccc54)CC3)ccc21 ZINC000029038744 563071730 /nfs/dbraw/zinc/07/17/30/563071730.db2.gz FQBBSOFRGNNFDV-HSZRJFAPSA-N 1 0 448.636 4.421 1 0 IIAFRO O[C@@](C[NH2+]Cc1ccc(C(F)(F)F)cc1)(Cn1cncn1)c1ccc(Cl)cc1Cl ZINC000029040350 563072028 /nfs/dbraw/zinc/07/20/28/563072028.db2.gz MTLPLSBPVYTCDI-SFHVURJKSA-N 1 0 445.272 4.281 1 0 IIAFRO CC[NH+]1CCN(Cc2cnc(-c3ccc(C(=O)Nc4ccccc4N)cc3)c(Cl)c2)CC1 ZINC000029042585 563072251 /nfs/dbraw/zinc/07/22/51/563072251.db2.gz UAEARXVVDWXLHE-UHFFFAOYSA-N 1 0 449.986 4.374 1 0 IIAFRO Cn1cc(C[N@H+](CCO)Cc2ccc(C(=O)Nc3ccccc3N)cc2)c2ccccc21 ZINC000029132986 563075883 /nfs/dbraw/zinc/07/58/83/563075883.db2.gz UXEFDLRMLZCVDQ-UHFFFAOYSA-N 1 0 428.536 4.007 1 0 IIAFRO CN1CC[NH+](CCCN2N=C3/C(=C/c4ccccc4)CSC[C@@H]3[C@@H]2c2ccccc2)CC1 ZINC000029308261 563077537 /nfs/dbraw/zinc/07/75/37/563077537.db2.gz VFUDBKCHSYKJLA-HSKFNCJTSA-N 1 0 446.664 4.483 1 0 IIAFRO COc1ccc([C@](O)(c2cc(Br)ccc2OC)[C@H]2CC3CC[NH+]2CC3)cc1 ZINC000029489366 563081543 /nfs/dbraw/zinc/08/15/43/563081543.db2.gz SEUWOKOSLCVQIM-YADHBBJMSA-N 1 0 432.358 4.187 1 0 IIAFRO CCC[N@H+](CCCc1c[nH]c2ccc(F)cc12)[C@@H]1COc2c(F)ccc(C(N)=O)c2C1 ZINC000036248224 563092363 /nfs/dbraw/zinc/09/23/63/563092363.db2.gz JNVDPIPWLMZECZ-KRWDZBQOSA-N 1 0 427.495 4.193 1 0 in-vitro IIAFRO Cc1cc(CC(=O)N(C)Cc2ccccc2-c2ccc(CN3C[C@@H](C)[NH2+][C@@H](C)C3)cc2)on1 ZINC000040394314 563100358 /nfs/dbraw/zinc/10/03/58/563100358.db2.gz XDZZEIOBAUKKMP-OYRHEFFESA-N 1 0 446.595 4.033 1 0 IIAFRO C[NH+]1CCN(c2cccc3[nH]c(-c4n[nH]c5cc(-c6ccc7c[nH]nc7c6)ccc54)nc32)CC1 ZINC000040410269 563101713 /nfs/dbraw/zinc/10/17/13/563101713.db2.gz HREAUOIPHVQHLL-UHFFFAOYSA-N 1 0 448.534 4.401 1 0 IIAFRO [NH3+]C[C@H](NC(=O)c1cc(Br)c(-c2ccnc3[nH]ccc32)s1)c1ccccc1 ZINC000040892523 563110073 /nfs/dbraw/zinc/11/00/73/563110073.db2.gz YFDNOSFIXVRVDM-INIZCTEOSA-N 1 0 441.354 4.484 1 0 IIAFRO Cc1ccc(NC(=O)c2ccc(C(=[NH2+])N(C)C)cc2)c(C(=O)Nc2ccc(Cl)cn2)c1 ZINC000040897785 563110656 /nfs/dbraw/zinc/11/06/56/563110656.db2.gz MBZBLMSALZMHRA-UHFFFAOYSA-N 1 0 435.915 4.435 1 0 IIAFRO O=C(NCC[NH+]1CCCCC1)c1ccc(-c2csc3nc(-c4ccc(O)cc4)nn23)cc1 ZINC000040956715 563114756 /nfs/dbraw/zinc/11/47/56/563114756.db2.gz SGRMBTABDPFBSN-UHFFFAOYSA-N 1 0 447.564 4.046 1 0 IIAFRO [NH3+][C@@H](CO)[C@H](O)/C=C/CCCCCCCCCc1ccc(I)cc1 ZINC000042923301 563116193 /nfs/dbraw/zinc/11/61/93/563116193.db2.gz CHNDCIZHUHJCNX-YVGKDXFMSA-N 1 0 445.385 4.191 1 0 IIAFRO O=C1N(CC[NH+]2CCC(C(F)(F)F)CC2)CCN1c1cccc(OC(F)(F)F)c1 ZINC000043019278 563117037 /nfs/dbraw/zinc/11/70/37/563117037.db2.gz XIMQMECIXPDQER-UHFFFAOYSA-N 1 0 425.373 4.102 1 0 IIAFRO CC(C)n1cnc2c1nc(N1CC[C@H]([NH3+])C1)nc2NCc1ccc(-c2ccccc2)cc1 ZINC000045285212 563128195 /nfs/dbraw/zinc/12/81/95/563128195.db2.gz HCVOJJCMECPKGE-NRFANRHFSA-N 1 0 427.556 4.224 1 0 IIAFRO CC(C)n1nc2ccc(N3CC[C@@H]([NH3+])C3)cc2c1S(=O)(=O)c1cccc2ccccc21 ZINC000045338293 563131657 /nfs/dbraw/zinc/13/16/57/563131657.db2.gz ZJUNSPZQENPTOE-GOSISDBHSA-N 1 0 434.565 4.141 1 0 IIAFRO CCC[N@H+](CCCc1c[nH]c2ccc(F)cc12)[C@H]1COc2ccc3c(c2C1)C(=O)NCC3 ZINC000045354509 563132499 /nfs/dbraw/zinc/13/24/99/563132499.db2.gz LMUXZZKASYSVCQ-HXUWFJFHSA-N 1 0 435.543 4.241 1 0 IIAFRO Cc1cccc(OCC(=O)NCC2C[NH+](Cc3ccn(-c4ccc(C(C)(C)C)cn4)c3)C2)c1 ZINC000045497462 563134504 /nfs/dbraw/zinc/13/45/04/563134504.db2.gz RZRDGTCWTQRVAM-UHFFFAOYSA-N 1 0 446.595 4.105 1 0 IIAFRO O=C(Nc1cc2cc[nH]c(=O)c2cc1Cl)[C@@H]1C[NH2+]C[C@@H]1c1cccc(C(F)(F)F)c1 ZINC000049035527 563136292 /nfs/dbraw/zinc/13/62/92/563136292.db2.gz YTLDKYRSLDUIMH-HZPDHXFCSA-N 1 0 435.833 4.142 1 0 IIAFRO Nc1nc2c(c(-c3ccc(F)cc3)n1)C(=O)c1ccc(OCC[NH+]3C4CCC3CC4)cc1-2 ZINC000049070165 563137705 /nfs/dbraw/zinc/13/77/05/563137705.db2.gz WBLMHURFHUCHAL-UHFFFAOYSA-N 1 0 430.483 4.082 1 0 IIAFRO Cc1nc2nc(C(=O)N(C)Cc3ccco3)cn2c(-c2ccc(Cl)cc2Cl)c1C[NH3+] ZINC000058591786 563145526 /nfs/dbraw/zinc/14/55/26/563145526.db2.gz FFIPQPHIKAFYCA-UHFFFAOYSA-N 1 0 444.322 4.335 1 0 IIAFRO COc1ccc(-c2ccn(-c3ccc4c(cnn4CC[NH+]4CCCC4)c3)c(=O)c2)c(F)c1 ZINC000059083595 563146155 /nfs/dbraw/zinc/14/61/55/563146155.db2.gz QFZNDIKBGQTSFR-UHFFFAOYSA-N 1 0 432.499 4.098 1 0 IIAFRO CCN(C[C@@H]1CCCC[NH2+]1)C(=O)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F ZINC000059901502 563146892 /nfs/dbraw/zinc/14/68/92/563146892.db2.gz SPLGNRMTSUZTQG-ZDUSSCGKSA-N 1 0 442.400 4.173 1 0 IIAFRO C[NH+](C)[C@H]1CCc2c(c3ccccc3n2S(=O)(=O)c2ccc(Br)cc2)C1 ZINC000060325485 563146983 /nfs/dbraw/zinc/14/69/83/563146983.db2.gz JYALINAZNWGRCN-HNNXBMFYSA-N 1 0 433.371 4.060 1 0 IIAFRO COc1ccc(S(=O)(=O)n2c3ccc(SC)cc3c3c2CC[C@@H]([NH+](C)C)C3)cc1 ZINC000060326089 563147001 /nfs/dbraw/zinc/14/70/01/563147001.db2.gz JMLVDPRPCHIVSD-OAHLLOKOSA-N 1 0 430.595 4.028 1 0 IIAFRO Clc1cccc([C@@H](c2nnnn2Cc2ccccc2)N2CCC[N@@H+](C3CCC3)CC2)c1 ZINC000062225070 563152191 /nfs/dbraw/zinc/15/21/91/563152191.db2.gz LQALSCMEAQLXJH-QHCPKHFHSA-N 1 0 436.991 4.024 1 0 IIAFRO C=C1C(C(=O)NCc2ccc(C(F)(F)F)cc2)[N+](=O)c2cc(C(F)(F)F)ccc2N1O ZINC000064415725 563152893 /nfs/dbraw/zinc/15/28/93/563152893.db2.gz FIGLCTKJXFIICF-UHFFFAOYSA-O 1 0 446.327 4.069 1 0 IIAFRO Cc1cc2c(cc1OCCC[NH+]1CCN(c3cccc4cccc(F)c43)CC1)C(=O)NC2 ZINC000064540715 563155350 /nfs/dbraw/zinc/15/53/50/563155350.db2.gz HNWDHNRLIUTHEU-UHFFFAOYSA-N 1 0 433.527 4.122 1 0 IIAFRO O=C(c1cc2cc(Cl)ccc2[nH]1)N1C[C@@]2(CCN([C@@H]3CCC[NH2+]C3)C2)c2ccccc21 ZINC000073219258 563170424 /nfs/dbraw/zinc/17/04/24/563170424.db2.gz YVMHHVZDNUCECN-CLOONOSVSA-N 1 0 434.971 4.177 1 0 IIAFRO Cc1ccc(S(=O)(=O)Nc2ccc(CNc3nc(N(C)C)nc4ccccc43)cc2)cc1 ZINC000084619240 563174559 /nfs/dbraw/zinc/17/45/59/563174559.db2.gz STHMNWOABBLGGQ-UHFFFAOYSA-N 1 0 447.564 4.417 1 0 IIAFRO CCCCn1nnnc1[C@@H](c1cc2ccccc2o1)N(CC[NH+](C)C)Cc1ccccc1 ZINC000095567817 563183846 /nfs/dbraw/zinc/18/38/46/563183846.db2.gz IOQGVWLPVHVYNQ-XMMPIXPASA-N 1 0 432.572 4.373 3 0 IIAFRO Cc1cn([C@H]2CCC[N@H+](Cc3cccc(Oc4cccc(Cl)c4)c3)C2)c(=O)[nH]c1=O ZINC000095571664 563184547 /nfs/dbraw/zinc/18/45/47/563184547.db2.gz XPQWWNLLWVLDBD-IBGZPJMESA-N 1 0 425.916 4.128 1 0 IIAFRO COc1ccc(-c2nc3cc4c5c(cccc5C(=O)N(CC[NH+](C)C)C4=O)c3s2)cc1 ZINC000095588718 563189429 /nfs/dbraw/zinc/18/94/29/563189429.db2.gz ISEBLWYWRQLRCH-UHFFFAOYSA-N 1 0 431.517 4.283 1 0 IIAFRO C[C@@H]1CN(c2ccc(F)c(NS(=O)(=O)c3ccc(-c4ccccc4)cc3)c2)C[C@H](C)[NH2+]1 ZINC000095598599 563192159 /nfs/dbraw/zinc/19/21/59/563192159.db2.gz YTSUDLFGECPJJJ-HDICACEKSA-N 1 0 439.556 4.480 1 0 IIAFRO COc1ccc2c(c1)C=C[C@@H]1C2=NO[C@H]1CN1CC[NH+](Cc2ccc3ccccc3c2)CC1 ZINC000095607618 563194137 /nfs/dbraw/zinc/19/41/37/563194137.db2.gz UAHLUVNKSWGJEK-SVBPBHIXSA-N 1 0 439.559 4.412 1 0 IIAFRO Cn1c2ccc(S(=O)(=O)n3c4ccccc4c4c3CCC4)cc2c2c1C[C@@H]1CC[C@H]2[NH2+]1 ZINC000096175281 563196181 /nfs/dbraw/zinc/19/61/81/563196181.db2.gz DQXHAHAYSRQIFH-MGPUTAFESA-N 1 0 431.561 4.208 1 0 IIAFRO CC(=O)c1ccccc1N1CC[NH+](CCCC[C@]23CCCc4cccc(c42)NC3=O)CC1 ZINC000013473686 562988392 /nfs/dbraw/zinc/98/83/92/562988392.db2.gz CEXWBNJTMYHTQB-MHZLTWQESA-N 1 0 431.580 4.408 1 0 IIAFRO NC(=O)c1ccc2c3c1CCC[C@]3(CCCC[N@H+]1CC=C(c3ccccc3)CC1)C(=O)N2 ZINC000013473720 562988397 /nfs/dbraw/zinc/98/83/97/562988397.db2.gz IXXLKQZULGARNF-MHZLTWQESA-N 1 0 429.564 4.271 1 0 IIAFRO O=S1(=O)c2cccc3cccc(c23)N1CCCCC[NH+]1CCN(c2ccccc2)CC1 ZINC000013531213 562992015 /nfs/dbraw/zinc/99/20/15/562992015.db2.gz ABULGJVJGNYVCV-UHFFFAOYSA-N 1 0 435.593 4.341 1 0 IIAFRO F[C@H](Cc1c[nH]c2ccc(-n3cnnc3)cc12)C[NH+]1CCC(OCc2ccccc2)CC1 ZINC000013557073 562993324 /nfs/dbraw/zinc/99/33/24/562993324.db2.gz ROFCSBBSQIIZMM-OAQYLSRUSA-N 1 0 433.531 4.310 1 0 IIAFRO O=C(c1nc2ccccn2c1C[N@@H+]1CCC[C@H](c2nc3ccccc3o2)C1)N1CCCC1 ZINC000013636937 562998271 /nfs/dbraw/zinc/99/82/71/562998271.db2.gz NJQAHTFEALWHET-SFHVURJKSA-N 1 0 429.524 4.091 3 0 IIAFRO COc1ccc2c(c1)N1CC[N@@H+](CCCCNC(=O)c3ccc4ccccc4c3)C[C@@H]1CC2 ZINC000013643295 562998628 /nfs/dbraw/zinc/99/86/28/562998628.db2.gz FLDRISVQKHOVEE-VWLOTQADSA-N 1 0 443.591 4.495 1 0 IIAFRO COc1cc(OC)c([C@@H](CC[NH+]2CCCC2)c2ccc(N(C)C)cc2)c2oc(=O)ccc12 ZINC000013659962 562999447 /nfs/dbraw/zinc/99/94/47/562999447.db2.gz WVIBUSDBMIHQHI-FQEVSTJZSA-N 1 0 436.552 4.494 3 0 IIAFRO [NH2+]=C(NCCCc1c[nH]cn1)NCC[C@@H](c1cc(Cl)cc(Cl)c1)c1ccccn1 ZINC000013816140 563009250 /nfs/dbraw/zinc/00/92/50/563009250.db2.gz IKUJLRABEABAKF-IBGZPJMESA-N 1 0 431.371 4.380 1 0 IIAFRO CCCCN1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@@H]([C@H](C)[NH+]2CCCC2)C1 ZINC000013863721 563013354 /nfs/dbraw/zinc/01/33/54/563013354.db2.gz GXELPJLAYDYLJB-LAUBAEHRSA-N 1 0 426.432 4.333 1 0 IIAFRO CC[NH+](CC)CCNc1cc(Nc2cc(O)ccc2C)nc(-n2cnc3ccccc32)n1 ZINC000016052129 563020794 /nfs/dbraw/zinc/02/07/94/563020794.db2.gz OAILDJYOGMMAOQ-UHFFFAOYSA-N 1 0 431.544 4.327 1 0 in-vitro IIAFRO CCCCN1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@H]([C@H](C)[NH+]2CCCC2)C1 ZINC000026723282 563035693 /nfs/dbraw/zinc/03/56/93/563035693.db2.gz GXELPJLAYDYLJB-UWJYYQICSA-N 1 0 426.432 4.333 1 0 IIAFRO COc1ccc(S(N)(=O)=O)cc1-c1ccc(C[N@@H+]2CCCCC[C@@H]2c2ccccc2)[nH]1 ZINC000027552699 563043554 /nfs/dbraw/zinc/04/35/54/563043554.db2.gz GGKGOXNQDZREPO-HSZRJFAPSA-N 1 0 439.581 4.455 1 0 IIAFRO CN(C(=O)C1c2ccccc2CCc2ccccc21)[C@H](C[N@@H+]1CC[C@H](O)C1)c1ccccc1 ZINC000027722593 563045844 /nfs/dbraw/zinc/04/58/44/563045844.db2.gz WRRNZVCNTPHMGW-RPLLCQBOSA-N 1 0 440.587 4.183 1 0 IIAFRO CC(=O)O[C@@H]1C(=O)N(CC[NH+](C)C)c2ccc(Cl)cc2S[C@H]1c1ccc(C)cc1 ZINC000027740267 563046457 /nfs/dbraw/zinc/04/64/57/563046457.db2.gz DDYPXZJCQYENBB-SFTDATJTSA-N 1 0 432.973 4.322 1 0 IIAFRO CC(C)(C)C[NH2+]C1CCN(c2cccc(-c3cc4nc(-c5ccco5)nn4c(N)n3)c2)CC1 ZINC000028111836 563050841 /nfs/dbraw/zinc/05/08/41/563050841.db2.gz LNPCBJKKVJTNMT-UHFFFAOYSA-N 1 0 445.571 4.238 1 0 IIAFRO COc1cccc(C[NH2+]CCOc2ccc3ccn(S(=O)(=O)c4ccccc4)c3c2)c1 ZINC000028135968 563051512 /nfs/dbraw/zinc/05/15/12/563051512.db2.gz SGLUQONQBJDTLQ-UHFFFAOYSA-N 1 0 436.533 4.056 1 0 IIAFRO CCNC(=O)c1ccc(C(c2cncnc2)=C2C[C@H]3CC[C@@H](C2)[N@H+]3Cc2ccoc2)cc1 ZINC000028391382 563054344 /nfs/dbraw/zinc/05/43/44/563054344.db2.gz RHQTZFHLUARZTD-PSWAGMNNSA-N 1 0 428.536 4.448 1 0 IIAFRO Nc1cccc(C(=O)Nc2ccccc2NC(=O)OCC2CCN(c3cc[nH+]cc3)CC2)c1 ZINC000028522999 563056206 /nfs/dbraw/zinc/05/62/06/563056206.db2.gz MZPZJAMWWOFIHT-UHFFFAOYSA-N 1 0 445.523 4.381 1 0 IIAFRO CC1(C)[C@@H]2C[C@H]1C(C[NH+]1CCC(NC(=O)Nc3cccc(O[C@@H]4CCOC4)c3)CC1)=CC2 ZINC000028708698 563062360 /nfs/dbraw/zinc/06/23/60/563062360.db2.gz CAVVRABXRIPBJE-IEXUWNMDSA-N 1 0 439.600 4.433 1 0 IIAFRO COc1cc2cc(-c3ccc(C[N@H+](CCO)Cc4ccccc4)cc3)c(=O)oc2cc1OC ZINC000028710696 563062578 /nfs/dbraw/zinc/06/25/78/563062578.db2.gz VFAABMDLNHZKGL-UHFFFAOYSA-N 1 0 445.515 4.472 1 0 IIAFRO C[C@H]1CCCN1C(=O)c1ccc(-c2ccc(OCCCN3CC[C@H]([NH+](C)C)C3)cc2)cc1 ZINC000028761257 563063753 /nfs/dbraw/zinc/06/37/53/563063753.db2.gz AZDCRZSQRSOKCG-OFVILXPXSA-N 1 0 435.612 4.383 1 0 IIAFRO CC(C)C(=O)N[C@H]1CCc2cc(CC[NH+]3CCN(c4nsc5ccccc54)CC3)ccc21 ZINC000029038746 563071777 /nfs/dbraw/zinc/07/17/77/563071777.db2.gz FQBBSOFRGNNFDV-QHCPKHFHSA-N 1 0 448.636 4.421 1 0 IIAFRO CCc1cc(NCc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c(C(=O)OC)c(CC)[nH+]1 ZINC000029222303 563076841 /nfs/dbraw/zinc/07/68/41/563076841.db2.gz ZFSFDMCQCBLZFS-UHFFFAOYSA-N 1 0 442.523 4.452 1 0 IIAFRO O=C1NCCc2ccc3c(c21)C[C@@H]([N@H+](CCCc1c[nH]c2ccc(F)cc12)C1CCC1)CO3 ZINC000034841823 563088177 /nfs/dbraw/zinc/08/81/77/563088177.db2.gz VJOZSFVCVHBZFS-OAQYLSRUSA-N 1 0 447.554 4.384 1 0 IIAFRO NC(=O)C(c1ccccc1)(c1ccccc1)[C@H]1CCC[N@H+](CCc2ccc3c(c2)CCO3)C1 ZINC000035013285 563088764 /nfs/dbraw/zinc/08/87/64/563088764.db2.gz LNGBIKCCEMPBEN-SANMLTNESA-N 1 0 440.587 4.348 1 0 IIAFRO CCc1cccc(C2([NH2+]C[C@@H](O)[C@H](Cc3cc(F)cc(F)c3)NC(C)=O)CCCCC2)c1 ZINC000038657405 563098153 /nfs/dbraw/zinc/09/81/53/563098153.db2.gz QJBDADQASJTUQI-LOSJGSFVSA-N 1 0 444.566 4.385 1 0 IIAFRO O=C(NN1CC[NH+](CCc2c[nH]c3ccccc23)CC1)C(c1ccccc1)c1ccccc1 ZINC000039219492 563098852 /nfs/dbraw/zinc/09/88/52/563098852.db2.gz JFWYSNRWIWTJLV-UHFFFAOYSA-N 1 0 438.575 4.191 1 0 IIAFRO COCC[NH2+][C@H](C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1 ZINC000040565913 563104896 /nfs/dbraw/zinc/10/48/96/563104896.db2.gz WWZXZHZROHSAAX-KRWDZBQOSA-N 1 0 434.380 4.318 1 0 IIAFRO CCn1cc(-c2nc3ccccc3s2)c(=O)c2cc(F)c(N3CC[NH2+][C@@H](C)C3)c(F)c21 ZINC000043015780 563116845 /nfs/dbraw/zinc/11/68/45/563116845.db2.gz QRUJFKAUKBKLAK-ZDUSSCGKSA-N 1 0 440.519 4.374 1 0 IIAFRO COc1ccccc1N1CCN([C@H](C(=O)NCc2cccc(F)c2)c2ccc(C)cc2)CC1 ZINC000045229839 563125967 /nfs/dbraw/zinc/12/59/67/563125967.db2.gz VNUBYKVLBCXKES-SANMLTNESA-N 1 0 447.554 4.322 1 0 IIAFRO CCC[N@H+](CCN1CCN(c2nccc3ccccc32)CC1)[C@H]1CCc2ccc(O)cc2C1 ZINC000045260881 563127730 /nfs/dbraw/zinc/12/77/30/563127730.db2.gz LSHBKBMJDZRGEU-VWLOTQADSA-N 1 0 444.623 4.332 1 0 IIAFRO COc1cc2[nH+]c(C)cc(OC(=O)c3cccc(I)c3)c2c(OC)c1 ZINC000045300276 563129112 /nfs/dbraw/zinc/12/91/12/563129112.db2.gz NMUJMKLLGLPKNQ-UHFFFAOYSA-N 1 0 449.244 4.384 1 0 IIAFRO CCOc1ccccc1C(=O)N1CCc2cc3nccc(N4CC[N@@H+]5CCC[C@H]5C4)c3cc21 ZINC000045324600 563130871 /nfs/dbraw/zinc/13/08/71/563130871.db2.gz FFWOCZDRJNMDMO-FQEVSTJZSA-N 1 0 442.563 4.121 1 0 IIAFRO O=C1NCc2ccc3c(c21)C[C@H]([N@H+](CCCc1c[nH]c2ccc(F)cc12)C1CCC1)CO3 ZINC000045335821 563131376 /nfs/dbraw/zinc/13/13/76/563131376.db2.gz KRRWQWFEECDVMT-FQEVSTJZSA-N 1 0 433.527 4.341 1 0 IIAFRO C[C@@H]1C[N@H+](CC[C@H](O)c2csc3ccc(F)cc23)CCN1c1cccc2c1OCO2 ZINC000049114015 563138672 /nfs/dbraw/zinc/13/86/72/563138672.db2.gz CUMQLDOZEJSPSW-QRWLVFNGSA-N 1 0 428.529 4.403 1 0 IIAFRO O=C(NCc1ccccc1)O[C@@H]1C[NH2+]CC[C@@H]1c1ccc([C@@H](O)Cc2ccccc2)cc1 ZINC000058570502 563144779 /nfs/dbraw/zinc/14/47/79/563144779.db2.gz SQXSBOVBWPUTKN-UODIDJSMSA-N 1 0 430.548 4.335 1 0 IIAFRO COc1cccc2c1O[C@@H](c1ccc(OCCC[N@@H+]3CCC[C@@H]3C)cc1)[C@H](C)S2(=O)=O ZINC000058599342 563145700 /nfs/dbraw/zinc/14/57/00/563145700.db2.gz FWYZZPBECMKUCM-IUKKYPGJSA-N 1 0 445.581 4.244 1 0 IIAFRO COCCCN1CCC2(CC[NH+](C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)C1=O ZINC000064526988 563154425 /nfs/dbraw/zinc/15/44/25/563154425.db2.gz OSHRWRVKFQPIGT-UHFFFAOYSA-N 1 0 428.523 4.405 1 0 IIAFRO O=C1CCc2ccc(OCCCC[NH+]3CCN(c4cccc5cc(F)ccc54)CC3)nc2N1 ZINC000071330126 563162413 /nfs/dbraw/zinc/16/24/13/563162413.db2.gz PLKOFQSGOPKBMP-UHFFFAOYSA-N 1 0 448.542 4.240 1 0 IIAFRO Cc1ncoc1C(=O)NC1CC[NH+]([C@H](c2ccc(C(F)(F)F)cc2)c2cccnc2)CC1 ZINC000072101546 563162714 /nfs/dbraw/zinc/16/27/14/563162714.db2.gz ZPQKXTJLYNRLJM-HXUWFJFHSA-N 1 0 444.457 4.381 1 0 IIAFRO Cc1cc(OCc2ccc(F)cc2F)c(Br)c(=O)n1-c1cccc(C[NH3+])c1 ZINC000072170642 563164854 /nfs/dbraw/zinc/16/48/54/563164854.db2.gz KTPQPAGLITZOAF-UHFFFAOYSA-N 1 0 435.268 4.224 1 0 IIAFRO C[NH+](C)C1(CNC(=O)N2CCC(c3nc(-c4ccc5ccccc5n4)no3)CC2)CCCC1 ZINC000072179676 563166591 /nfs/dbraw/zinc/16/65/91/563166591.db2.gz SQWOELHNEXCBOD-UHFFFAOYSA-N 1 0 448.571 4.048 1 0 IIAFRO O=C(c1c2cnccc2n(-c2ccccc2)c1Cc1c(F)cccc1Cl)N1CC[NH2+]CC1 ZINC000072180412 563166851 /nfs/dbraw/zinc/16/68/51/563166851.db2.gz CQCKANIIWHCLDP-UHFFFAOYSA-N 1 0 448.929 4.454 1 0 IIAFRO CC[N@@H+]1CCC[C@@H](N2CC[C@]3(C2)CN(C(=O)c2cc4cc(F)ccc4[nH]2)c2ccccc23)C1 ZINC000073219340 563170408 /nfs/dbraw/zinc/17/04/08/563170408.db2.gz IQJWKDBLIXZGGV-ZBLYBZFDSA-N 1 0 446.570 4.395 1 0 IIAFRO O=C(NCCc1ccccc1)[C@@H]1CC[C@]23CC[N@H+](CC4CC4)C[C@]2(Cc2ccc(O)cc23)C1 ZINC000084617687 563174456 /nfs/dbraw/zinc/17/44/56/563174456.db2.gz GZXQLSMWBRUUDH-OFQAEJFBSA-N 1 0 444.619 4.447 1 0 IIAFRO Oc1ccc(SC[C@@H](O)C[NH+]2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1 ZINC000084671930 563175501 /nfs/dbraw/zinc/17/55/01/563175501.db2.gz KVMSRFBGOZHIAR-VWLOTQADSA-N 1 0 449.616 4.493 1 0 IIAFRO COc1ccc2c(c1)c(CC(=O)NCC[NH+](C)C)c(C)n2C(=O)c1ccc2ccccc2c1 ZINC000084690064 563176290 /nfs/dbraw/zinc/17/62/90/563176290.db2.gz OTHFCCFEZFXCAN-UHFFFAOYSA-N 1 0 443.547 4.020 1 0 IIAFRO [NH3+][C@H]1CCc2ccc(CCCNS(=O)(=O)CC3CC3)cc2[C@@H]1Cc1ccccc1Cl ZINC000088260921 563180209 /nfs/dbraw/zinc/18/02/09/563180209.db2.gz ZVYNWTCATPYTNQ-UPVQGACJSA-N 1 0 447.044 4.202 1 0 IIAFRO CCCS(=O)(=O)N(C)CCCc1ccc2c(c1)[C@@H](Cc1ccc(F)cc1)[C@H]([NH3+])CC2 ZINC000088260976 563180322 /nfs/dbraw/zinc/18/03/22/563180322.db2.gz WCNGGAWHXGIYKS-DNQXCXABSA-N 1 0 432.605 4.030 1 0 IIAFRO COc1ccc(Br)cc1-c1nc(CN[C@H]2CC[N@H+](Cc3ccccc3)C2)co1 ZINC000095552381 563180898 /nfs/dbraw/zinc/18/08/98/563180898.db2.gz NPLOIWFMUHLKNW-SFHVURJKSA-N 1 0 442.357 4.477 1 0 IIAFRO COc1cc(N2Cc3ccc(Cc4ccccc4)nc3C2=O)ccc1OCC[NH+]1CCCC1 ZINC000095590445 563189958 /nfs/dbraw/zinc/18/99/58/563189958.db2.gz OUIBHJDVXJJNHJ-UHFFFAOYSA-N 1 0 443.547 4.316 1 0 IIAFRO C[C@H]1CC[C@]2(C)[N@H+](C1)C[C@H]1[C@@H]3C[C@H]4[C@@H](C[C@H](O)[C@H]5C[C@@H](O)CC[C@]45C)[C@@H]3CC[C@@H]1[C@]2(C)O ZINC000085648660 291384810 /nfs/dbraw/zinc/38/48/10/291384810.db2.gz AZGPMTJYEKEBGD-QRSMZBNUSA-N 1 0 445.688 4.068 1 0 biogenic,in-vitro IIAFRO C[C@H]1[C@H]2[C@@H](O[C@@]13CC[C@H](C)C[NH2+]3)[C@H](O)[C@H]1[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]21C ZINC000095912252 291384870 /nfs/dbraw/zinc/38/48/70/291384870.db2.gz NDRFXTSOOBKFGG-NFXUOIEBSA-N 1 0 429.645 4.258 1 0 biogenic,in-vitro IIAFRO COc1ccc(CC(=O)Nc2ccc(N3CCC([NH2+]Cc4ccncc4)CC3)cc2)cc1 ZINC000012149013 523908923 /nfs/dbraw/zinc/90/89/23/523908923.db2.gz FWGHZUUQMJEZSI-UHFFFAOYSA-N 1 0 430.552 4.030 1 0 IIAFRO Cn1cc(C2=CC[N@H+](CC[C@H]3OCCc4cc(C(N)=O)ccc43)CC2)c2ccc(F)cc21 ZINC000000595148 562918399 /nfs/dbraw/zinc/91/83/99/562918399.db2.gz HMBHJNCGAIXIKJ-RUZDIDTESA-N 1 0 433.527 4.210 1 0 IIAFRO Cc1cc(-c2c(F)cc3c4nn(CC[NH+](C)C)c(=O)c-4cn(C4CC4)c3c2F)cc(C)n1 ZINC000000598539 562918478 /nfs/dbraw/zinc/91/84/78/562918478.db2.gz PGJDQMYHNOXAEZ-UHFFFAOYSA-N 1 0 437.494 4.156 1 0 IIAFRO O=C1NCN(c2ccccc2)C12CC[NH+]([C@@H]1CCc3c(Cl)ccc(Cl)c3C1)CC2 ZINC000003828672 562938978 /nfs/dbraw/zinc/93/89/78/562938978.db2.gz GKBLBGBXCLKVGY-QGZVFWFLSA-N 1 0 430.379 4.279 1 0 IIAFRO CCNC(=O)Nc1cccc(-c2cccc3cc(C(=O)N[C@H]4C[NH+]5CCC4CC5)oc32)c1 ZINC000003928212 562939351 /nfs/dbraw/zinc/93/93/51/562939351.db2.gz XFMMLGKPCUIDRC-NRFANRHFSA-N 1 0 432.524 4.065 1 0 IIAFRO O=C1N(CCCC[NH+]2CCN(c3nsc4ccccc43)CC2)CSC12CCCC2 ZINC000012356320 562981350 /nfs/dbraw/zinc/98/13/50/562981350.db2.gz OHTLSULMMUNZKQ-UHFFFAOYSA-N 1 0 430.643 4.044 1 0 IIAFRO O=C(Nc1nncs1)N[C@@H]1CCCC[C@H]1C[N@H+]1CCC[C@@H](Cc2ccc(F)cc2)C1 ZINC000013613337 562998184 /nfs/dbraw/zinc/99/81/84/562998184.db2.gz NOJKOZWXECFWRZ-CMKODMSKSA-N 1 0 431.581 4.312 1 0 IIAFRO COc1cc(O)c([C@H](CC[NH+]2CCCC2)c2cc(OC)c(OC)c(OC)c2)c(OC)c1 ZINC000013661613 562999796 /nfs/dbraw/zinc/99/97/96/562999796.db2.gz COEWGPFWMAQCBF-GOSISDBHSA-N 1 0 431.529 4.053 3 0 IIAFRO CC[NH+]1CCN(c2cc(C)c3cc(NC(=O)c4cc(=O)c5ccccc5o4)ccc3n2)CC1 ZINC000013671917 563000021 /nfs/dbraw/zinc/00/00/21/563000021.db2.gz GDOKGIIKPLGRMR-UHFFFAOYSA-N 1 0 442.519 4.044 1 0 in-vivo IIAFRO COc1cccc2c1C[C@@]1(CCCC[N@@H+]1CCCCNC(=O)c1ccc(F)cc1)CO2 ZINC000013759922 563004882 /nfs/dbraw/zinc/00/48/82/563004882.db2.gz ZEVJZQFRPPUZBU-VWLOTQADSA-N 1 0 426.532 4.204 1 0 IIAFRO CCCCc1c(C)[nH]c2c1C[C@@]1(O)[C@H]3Cc4ccc(O)c5c4[C@@]1(CC[N@@H+]3CC1CC1)[C@H]2O5 ZINC000013762972 563005460 /nfs/dbraw/zinc/00/54/60/563005460.db2.gz BTCOKWCUDKSNMX-NVSKSXHLSA-N 1 0 434.580 4.070 1 0 IIAFRO O=S1(=O)c2cccc3cccc(c23)N1CCCC[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000013823504 563010253 /nfs/dbraw/zinc/01/02/53/563010253.db2.gz ZRCNTFMWQUJZCU-UHFFFAOYSA-N 1 0 439.556 4.090 1 0 IIAFRO COc1ccc(C(=O)Nc2ccccc2NC(=O)NC2CCN(c3cc[nH+]cc3)CC2)cc1 ZINC000026188991 563029980 /nfs/dbraw/zinc/02/99/80/563029980.db2.gz HCXVSBKPPFGNDA-UHFFFAOYSA-N 1 0 445.523 4.133 1 0 IIAFRO COC(=O)C[C@@H]([NH2+]C[C@@H]1CN=C(c2ccccc2F)c2ccccc2N1C)c1ccccc1 ZINC000027520125 563042676 /nfs/dbraw/zinc/04/26/76/563042676.db2.gz COAZJQLEWBNTGL-HYBUGGRVSA-N 1 0 445.538 4.376 1 0 IIAFRO COc1ccc([C@@H]2Sc3cccc(Cl)c3N(CC[NH+](C)C)C(=O)[C@@H]2OC(C)=O)cc1 ZINC000027736141 563046353 /nfs/dbraw/zinc/04/63/53/563046353.db2.gz CSLXDFVDKIVIGJ-RTWAWAEBSA-N 1 0 448.972 4.022 1 0 IIAFRO COc1cc2c(cc1OC)CC(=O)N(CCC[N@H+](C)CCCCCc1cccs1)CC2 ZINC000028014380 563049892 /nfs/dbraw/zinc/04/98/92/563049892.db2.gz DUTUVRGBUKHGSU-UHFFFAOYSA-N 1 0 444.641 4.427 1 0 IIAFRO O=C(Cc1ccc(-c2ccccc2)cc1)NC1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000028393993 563054436 /nfs/dbraw/zinc/05/44/36/563054436.db2.gz KXBNSOIMMVFGPK-UHFFFAOYSA-N 1 0 428.532 4.406 1 0 IIAFRO COc1ccccc1CC[NH2+]C[C@@H](c1ccccc1OC)N1CCN(c2ccccc2)CC1 ZINC000028523987 563056382 /nfs/dbraw/zinc/05/63/82/563056382.db2.gz JCIUJUGOJXTHOV-SANMLTNESA-N 1 0 445.607 4.399 1 0 IIAFRO O=S(=O)(c1ccc2ccccc2c1)n1ccc2c1ccc(Cl)c2N1CC[NH2+]CC1 ZINC000028525558 563056750 /nfs/dbraw/zinc/05/67/50/563056750.db2.gz XHQNNCMNVAMRHZ-UHFFFAOYSA-N 1 0 425.941 4.095 1 0 IIAFRO COC(=O)CN1c2ccccc2C2(CC[NH+](Cc3ccccc3-c3ccsc3)CC2)C1=O ZINC000028528483 563057164 /nfs/dbraw/zinc/05/71/64/563057164.db2.gz OAGKTNNVFQRETH-UHFFFAOYSA-N 1 0 446.572 4.469 1 0 IIAFRO C[NH+](C)C/C=C/C(=O)Nc1ccc2ncnc(Nc3ccc(Br)cc3F)c2c1 ZINC000028713975 563063138 /nfs/dbraw/zinc/06/31/38/563063138.db2.gz SLZOGARBQLIHCR-ONEGZZNKSA-N 1 0 444.308 4.331 1 0 IIAFRO C[C@@H]1CCCN1C(=O)c1ccc(-c2ccc(OCCCN3CC[C@H]([NH+](C)C)C3)cc2)cc1 ZINC000028761253 563063812 /nfs/dbraw/zinc/06/38/12/563063812.db2.gz AZDCRZSQRSOKCG-BWKNWUBXSA-N 1 0 435.612 4.383 1 0 IIAFRO CCC(=O)Nc1nc2ccc(C(=O)NCC[NH2+]Cc3ccc4ccccc4c3)cc2s1 ZINC000028967624 563071098 /nfs/dbraw/zinc/07/10/98/563071098.db2.gz HSEWZEAKIXLEPL-UHFFFAOYSA-N 1 0 432.549 4.318 1 0 IIAFRO CC(C)(C)c1nc2cc(S(=O)(=O)c3ccc(C[NH3+])cc3)ccc2n1CC1CCOCC1 ZINC000029048150 563072771 /nfs/dbraw/zinc/07/27/71/563072771.db2.gz WJZVDKXIKVABIF-UHFFFAOYSA-N 1 0 441.597 4.052 1 0 IIAFRO Cc1cccc(Cl)c1Nc1nc2ccccc2n1-c1cc(NN2CCOCC2)[nH+]cn1 ZINC000034802927 563087813 /nfs/dbraw/zinc/08/78/13/563087813.db2.gz XJMUUEMSIJHHBF-UHFFFAOYSA-N 1 0 435.919 4.180 1 0 IIAFRO COc1cc2c(cc1OC)[C@H](c1ccc(Cl)cc1)N(C(=O)C[NH+]1CCCCC1)CC2 ZINC000035033995 563088904 /nfs/dbraw/zinc/08/89/04/563088904.db2.gz KJWPWJCRZFZWDG-DEOSSOPVSA-N 1 0 428.960 4.317 1 0 IIAFRO COc1cc2c(cc1OC)[C@@H](c1ccc(Cl)cc1)N(C(=O)C[NH+]1CCCCC1)CC2 ZINC000035033997 563088906 /nfs/dbraw/zinc/08/89/06/563088906.db2.gz KJWPWJCRZFZWDG-XMMPIXPASA-N 1 0 428.960 4.317 1 0 IIAFRO Cc1ccc([C@H]2C[C@H]3CC[C@@H]([C@@H]2C(=O)OC/C=C\I)[N@@H+]3C)cc1 ZINC000036177189 563091533 /nfs/dbraw/zinc/09/15/33/563091533.db2.gz JYVUVBBGJVSAKX-XTPVHCKMSA-N 1 0 425.310 4.053 1 0 IIAFRO C[NH+](C)[C@@H]1CCN(c2ccc(-n3ncc4cc(-c5ccc(Cl)cc5)ccc4c3=O)cn2)C1 ZINC000036351521 563093315 /nfs/dbraw/zinc/09/33/15/563093315.db2.gz LQVKFCWAMKNRJH-JOCHJYFZSA-N 1 0 445.954 4.241 1 0 IIAFRO COc1ccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(C4([NH3+])CC4)cc2)CC3)cc1 ZINC000040865519 563108720 /nfs/dbraw/zinc/10/87/20/563108720.db2.gz HBOGJEGPNNIKSN-UHFFFAOYSA-N 1 0 442.441 4.050 1 0 IIAFRO O=C1c2ccccc2CCCN1CCC[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000040917751 563111597 /nfs/dbraw/zinc/11/15/97/563111597.db2.gz QLHZFCCQMNROCJ-UHFFFAOYSA-N 1 0 431.502 4.306 1 0 IIAFRO CC[NH+](CC)CCn1cc(C(=O)c2cc(OC)c(OC)c(OC)c2)c2ccc(OC)cc21 ZINC000043059947 563117508 /nfs/dbraw/zinc/11/75/08/563117508.db2.gz KKSZGIODMRYRDH-UHFFFAOYSA-N 1 0 440.540 4.249 1 0 IIAFRO CCC[NH+]1CCC2(CC1)N[C@@H](C(=O)NCCC(C)C)Cc1c3ccc(Cl)cc3[nH]c12 ZINC000045187700 563123004 /nfs/dbraw/zinc/12/30/04/563123004.db2.gz OTAFAHXQBHWVEU-OAQYLSRUSA-N 1 0 431.024 4.199 1 0 IIAFRO COc1ccc(C(=O)Nc2cc(Br)c3c(c2)C[NH2+]CC3)cc1Br ZINC000045195492 563124433 /nfs/dbraw/zinc/12/44/33/563124433.db2.gz JBLNQUJEZIUFNI-UHFFFAOYSA-N 1 0 440.135 4.118 1 0 IIAFRO CC(C)=CCNC(=[NH2+])NCCCCCCCCN1CCCCCCCCNC(N)=NC1=O ZINC000045286318 563128382 /nfs/dbraw/zinc/12/83/82/563128382.db2.gz IGFVBSVIEQUWIY-UHFFFAOYSA-N 1 0 449.688 4.088 1 0 IIAFRO Cc1cc(C(=O)Nc2ccc3c(c2)CCN3[C@@H]2CC[N@H+](Cc3cccc4cc[nH]c43)C2)no1 ZINC000045301230 563129228 /nfs/dbraw/zinc/12/92/28/563129228.db2.gz YCMRXZHEXJUPNL-JOCHJYFZSA-N 1 0 441.535 4.354 1 0 IIAFRO CN1CCC([NH2+]Cc2cccc(-c3cccc(S(=O)(=O)NCc4ccccc4)c3)c2)CC1 ZINC000045334930 563131168 /nfs/dbraw/zinc/13/11/68/563131168.db2.gz SISFAEMTKGVYHB-UHFFFAOYSA-N 1 0 449.620 4.016 1 0 IIAFRO O=C1NC(=O)C(=CNc2ccc(C[NH+]3CCCCC3)cc2)c2cc(N3CCCCC3)ccc21 ZINC000045497663 563134506 /nfs/dbraw/zinc/13/45/06/563134506.db2.gz PMEOKSYZMPMMJT-BWAHOGKJSA-N 1 0 444.579 4.386 1 0 IIAFRO CNC(=O)Cn1c2ccccc2n(C2CC[NH+]([C@@H]3CCCC4(CCCCC4)C3)CC2)c1=O ZINC000049054702 563137165 /nfs/dbraw/zinc/13/71/65/563137165.db2.gz BRUFUSCPTGDWCD-OAQYLSRUSA-N 1 0 438.616 4.079 1 0 IIAFRO CC[N@H+](C)CCN1c2ccc(Cl)cc2S[C@@H](c2ccc(OC)cc2)[C@@H](OC)C1=O ZINC000058522930 563143916 /nfs/dbraw/zinc/14/39/16/563143916.db2.gz OSBBUKIFSYWUNJ-RTWAWAEBSA-N 1 0 434.989 4.495 1 0 IIAFRO Cc1c(F)cccc1Cc1c(C(=O)N2CC[NH2+]CC2)c2cc(O)ccc2n1-c1ccccc1 ZINC000064504095 563153893 /nfs/dbraw/zinc/15/38/93/563153893.db2.gz ANSLFCOQRNJOIK-UHFFFAOYSA-N 1 0 443.522 4.420 1 0 IIAFRO O=C1CCc2ccc(OCCCC[NH+]3CCN(c4c(F)ccc5ccccc54)CC3)nc2N1 ZINC000071330185 563162454 /nfs/dbraw/zinc/16/24/54/563162454.db2.gz XTIPDLJJVIOGHI-UHFFFAOYSA-N 1 0 448.542 4.240 1 0 IIAFRO CC[N@@H+]1CCCC[C@@H]1CNC(=O)N1CCC(c2nc(-c3ccc4ccccc4n3)no2)CC1 ZINC000072181244 563167120 /nfs/dbraw/zinc/16/71/20/563167120.db2.gz ZJJBZMRNPYYBRV-HXUWFJFHSA-N 1 0 448.571 4.048 1 0 IIAFRO Fc1ccc(-c2cc3nc(-c4ccccc4)cc(NCCCN4CCOCC4)n3n2)cc1 ZINC000072183263 563167571 /nfs/dbraw/zinc/16/75/71/563167571.db2.gz ZLBWNGYTQJHXDJ-UHFFFAOYSA-N 1 0 431.515 4.337 1 0 IIAFRO COc1ccc(CC[N@H+](C)Cc2coc(-c3cc(OC)c(OC)c(OC)c3)n2)cc1OC ZINC000072183905 563167653 /nfs/dbraw/zinc/16/76/53/563167653.db2.gz UVTJCHYLTLHCFI-UHFFFAOYSA-N 1 0 442.512 4.059 1 0 IIAFRO Cc1cc(C(=O)N2CCC([NH2+][C@@H](c3ccc(C(F)(F)F)cc3)c3cccnc3)CC2)no1 ZINC000072185247 563167995 /nfs/dbraw/zinc/16/79/95/563167995.db2.gz CVMFJMKDKKBSEC-NRFANRHFSA-N 1 0 444.457 4.381 1 0 IIAFRO O=C(NCC[NH+]1CCCC1)c1cccc(-c2ccc(/C=C3/C(=O)Nc4ccccc43)o2)c1 ZINC000084706120 563176894 /nfs/dbraw/zinc/17/68/94/563176894.db2.gz BXARPOFIKWMNCB-OQKWZONESA-N 1 0 427.504 4.265 1 0 IIAFRO O=S(=O)(CC[NH2+]CC1CC1)c1cccc(Nc2ccc(-c3cccc(F)c3)cn2)c1 ZINC000084742349 563179277 /nfs/dbraw/zinc/17/92/77/563179277.db2.gz NSXLQHVJJAFDCG-UHFFFAOYSA-N 1 0 425.529 4.405 1 0 IIAFRO [NH3+][C@H]1CCc2ccc(CCCNS(=O)(=O)CC3CC3)cc2[C@H]1Cc1ccccc1Cl ZINC000088260920 563180247 /nfs/dbraw/zinc/18/02/47/563180247.db2.gz ZVYNWTCATPYTNQ-VWNXMTODSA-N 1 0 447.044 4.202 1 0 IIAFRO [NH3+][C@@H]1CCc2ccc(CCCNS(=O)(=O)CC3CC3)cc2[C@@H]1Cc1ccccc1Cl ZINC000088260923 563180328 /nfs/dbraw/zinc/18/03/28/563180328.db2.gz ZVYNWTCATPYTNQ-LADGPHEKSA-N 1 0 447.044 4.202 1 0 IIAFRO CCN(Cc1cccc(OC)c1)C(=O)Nc1ccc(-c2cn[nH]c2)cc1O[C@H]1CC[N@H+](C)C1 ZINC000095585894 563189081 /nfs/dbraw/zinc/18/90/81/563189081.db2.gz LJQLCPYRTIQYAH-QFIPXVFZSA-N 1 0 449.555 4.222 1 0 IIAFRO Cn1c2ccc(S(=O)(=O)n3cc(Cl)c4ccccc43)cc2c2c1C[C@@H]1CC[C@H]2[NH2+]1 ZINC000096175179 563196151 /nfs/dbraw/zinc/19/61/51/563196151.db2.gz GOIHVVZDKAUYPZ-SCLBCKFNSA-N 1 0 425.941 4.373 1 0 IIAFRO COc1ccc2c(c1)CC[C@H]1C2=NN(C(C)=O)[C@@H]1c1ccc(OCC[NH+]2CCCCC2)cc1 ZINC000096935162 563199470 /nfs/dbraw/zinc/19/94/70/563199470.db2.gz CTEHHBOBZOCAIT-AHKZPQOWSA-N 1 0 447.579 4.430 1 0 IIAFRO O=c1nc(N2CC[NH+](CC3CCCCC3)CC2)sc2c(NO)cc(C(F)(F)F)cc12 ZINC000098208095 1149369045 /nfs/dbraw/zinc/36/90/45/1149369045.db2.gz XXSIMQFFRSHXQZ-UHFFFAOYSA-N 1 0 442.507 4.179 1 0 in-vitro IIAFRO [NH2+]=C(NCCCc1c[nH]cn1)NCC[C@@H](c1ccc(Cl)c(Cl)c1)c1ccccn1 ZINC000001551193 562922834 /nfs/dbraw/zinc/92/28/34/562922834.db2.gz GHJQICOITUKHSP-KRWDZBQOSA-N 1 0 431.371 4.380 1 0 IIAFRO Cc1cc(C)c2cc(CN(CC[NH+](C)C)C(=O)Nc3ccccc3Cl)c(=O)[nH]c2c1 ZINC000004231226 562942770 /nfs/dbraw/zinc/94/27/70/562942770.db2.gz KFMZSKPWGKXBCU-UHFFFAOYSA-N 1 0 426.948 4.394 3 0 IIAFRO CC[NH+](CC)C[C@@H](NC(=O)c1ccc(NS(C)(=O)=O)cc1)c1cccc2ccccc21 ZINC000004642474 562943472 /nfs/dbraw/zinc/94/34/72/562943472.db2.gz RYRRTFOXOGWBBY-HSZRJFAPSA-N 1 0 439.581 4.024 1 0 IIAFRO CC(C)(C)c1nn(-c2ccccc2)c2[nH]c(=O)c(C[NH2+]Cc3ccc4c(c3)OCO4)cc12 ZINC000008673117 562961151 /nfs/dbraw/zinc/96/11/51/562961151.db2.gz BFNFGKQFSSNIEE-UHFFFAOYSA-N 1 0 430.508 4.442 1 0 IIAFRO COc1ccc([C@H]2Sc3cc(Cl)ccc3N(CC[NH+](C)C)C(=O)[C@@H]2OC(C)=O)cc1 ZINC000011678452 562978950 /nfs/dbraw/zinc/97/89/50/562978950.db2.gz GYKFWCDBQAFCLJ-NHCUHLMSSA-N 1 0 448.972 4.022 1 0 in-man IIAFRO Cc1csc(CNC(=O)c2ccc(OC3CC[NH+](CCc4ccccc4)CC3)cc2)n1 ZINC000011813152 562979383 /nfs/dbraw/zinc/97/93/83/562979383.db2.gz FZEPLLYWNIGLPN-UHFFFAOYSA-N 1 0 435.593 4.467 3 0 IIAFRO COc1ccccc1C[NH+]1CCC2(CC1)c1ccccc1[C@@H](NC(=O)c1ccco1)[C@@H]2OC ZINC000011996470 562980310 /nfs/dbraw/zinc/98/03/10/562980310.db2.gz QAJXFFAGDZYEQG-RPBOFIJWSA-N 1 0 446.547 4.322 1 0 IIAFRO O=C(c1cn([C@H]2CCC[N@H+](Cc3cccc(Oc4ccccc4)c3)C2)nn1)N1CCCC1 ZINC000012128885 562980916 /nfs/dbraw/zinc/98/09/16/562980916.db2.gz LKQWZDTUELJVIM-NRFANRHFSA-N 1 0 431.540 4.144 1 0 IIAFRO O=C(NCCC[N@@H+]1CC[C@@H]2[C@H](C1)c1cccc3c1N2CC3)Nc1ccc(C(F)(F)F)cc1 ZINC000013443435 562986673 /nfs/dbraw/zinc/98/66/73/562986673.db2.gz RXLWYJYMHAUYSI-NHCUHLMSSA-N 1 0 444.501 4.451 1 0 IIAFRO Cc1cc(N2CC[NH2+]CC2)nc2ccc(NC(=O)COc3ccc(Cl)cc3Cl)cc12 ZINC000013671957 563000012 /nfs/dbraw/zinc/00/00/12/563000012.db2.gz GALAIUNXQRYFIW-UHFFFAOYSA-N 1 0 445.350 4.277 1 0 IIAFRO O=C1N(CCCC[NH+]2CCN(c3nsc4ccccc43)CC2)CSC12CCCCC2 ZINC000013759403 563004835 /nfs/dbraw/zinc/00/48/35/563004835.db2.gz FDCGBFBTTMQKRK-UHFFFAOYSA-N 1 0 444.670 4.434 1 0 IIAFRO CC(C)Oc1ccccc1N1CC[NH+](CCc2ccc(C(=O)N3CCCCC3)cc2)CC1 ZINC000013779669 563006227 /nfs/dbraw/zinc/00/62/27/563006227.db2.gz JJFADYLYNRZMEB-UHFFFAOYSA-N 1 0 435.612 4.465 1 0 IIAFRO CCN(CC[NH+](C)C)c1nc(C)nc2c1ncn2-c1ccc(C(C)C)cc1Br ZINC000013794836 563007185 /nfs/dbraw/zinc/00/71/85/563007185.db2.gz FQYBIKNWBCYFQI-UHFFFAOYSA-N 1 0 445.409 4.398 1 0 IIAFRO C[NH+]1CCN(c2nc3ccccc3c(-c3ccccc3F)c2CCO[C@H]2CCCO2)CC1 ZINC000013797107 563007470 /nfs/dbraw/zinc/00/74/70/563007470.db2.gz YUCFOMOTFRZBEY-DEOSSOPVSA-N 1 0 435.543 4.488 1 0 IIAFRO O=C(NCCC[NH+]1CCN(c2cccc(Cl)c2)CC1)NC12CC3CC(CC(C3)C1)C2 ZINC000013802825 563008105 /nfs/dbraw/zinc/00/81/05/563008105.db2.gz XJQLADRNETYCAD-UHFFFAOYSA-N 1 0 431.024 4.120 1 0 IIAFRO COc1cccc(OC)c1OCC[NH2+]C[C@H]1Oc2ccccc2O[C@@H]1C1CCCCC1 ZINC000013827436 563010610 /nfs/dbraw/zinc/01/06/10/563010610.db2.gz PTAMTEOJFWMFQH-DNQXCXABSA-N 1 0 427.541 4.461 1 0 IIAFRO CC(C)CC[N@@H+]1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@]2(O)Cc1c2ccccc2[nH]c1[C@@H]3O5 ZINC000013862660 563013094 /nfs/dbraw/zinc/01/30/94/563013094.db2.gz BEVXSLFDRXFERL-NVSKSXHLSA-N 1 0 430.548 4.209 1 0 IIAFRO Cc1ccc2c(cccc2N2CC[NH+](CCc3cccc(N4CCCOC4=O)c3)CC2)n1 ZINC000013979452 563014162 /nfs/dbraw/zinc/01/41/62/563014162.db2.gz DSVNWBCSOKKCGQ-UHFFFAOYSA-N 1 0 430.552 4.255 1 0 IIAFRO CC[NH+](CC)CCNC(=O)c1ccc(Cl)c(NC(=O)COc2ccc(Cl)cc2)c1 ZINC000026012397 563028475 /nfs/dbraw/zinc/02/84/75/563028475.db2.gz DZSKHWVNWGCISW-UHFFFAOYSA-N 1 0 438.355 4.083 1 0 IIAFRO CN(Cc1ccccc1)[C@@H]1CC[N@H+](CCCc2c[nH]c3ccc(-n4cnnc4)cc23)C[C@@H]1F ZINC000026186723 563029832 /nfs/dbraw/zinc/02/98/32/563029832.db2.gz UDCHGILOZYGNHW-AZGAKELHSA-N 1 0 446.574 4.226 1 0 IIAFRO NC(=O)c1ccc2c(c1)CCO[C@H]2CC[NH+]1CCC(c2nsc3cc(F)ccc32)CC1 ZINC000026499419 563032736 /nfs/dbraw/zinc/03/27/36/563032736.db2.gz QIPYUWJXXSEQGT-NRFANRHFSA-N 1 0 439.556 4.418 1 0 IIAFRO CC[C@@H](/C=C/C(=O)OCC[NH+](C)C)[C@]1(C)CC[C@H]2[C@H](CC[C@@H]3C[C@@H](O)CC[C@@]32C)C1=O ZINC000026834835 563037344 /nfs/dbraw/zinc/03/73/44/563037344.db2.gz IJRWRMFNPYXLPH-DHAKXCBHSA-N 1 0 433.633 4.236 1 0 IIAFRO CCC(=O)N(c1ccccc1)C1(COC)CC[NH+](C[C@@H](OC)c2scnc2C)CC1 ZINC000027984495 563048780 /nfs/dbraw/zinc/04/87/80/563048780.db2.gz LDPBLXUOCDBXEC-HXUWFJFHSA-N 1 0 431.602 4.063 1 0 IIAFRO C[C@H]([C@H](c1ccc2cc(OCc3cccc(C(N)=O)c3)ccc2c1)n1ccnc1)[NH+](C)C ZINC000028344458 563052968 /nfs/dbraw/zinc/05/29/68/563052968.db2.gz GNOBXZHCXJWOKL-IQGLISFBSA-N 1 0 428.536 4.254 1 0 IIAFRO Brc1cc(Br)cc(C[NH2+]CCCNc2nc3cccnc3[nH]2)c1 ZINC000028364542 563053622 /nfs/dbraw/zinc/05/36/22/563053622.db2.gz OATZFWWSGWAIMX-UHFFFAOYSA-N 1 0 439.155 4.075 1 0 IIAFRO Cc1cccc(Cl)c1NC(=O)c1cnc(Nc2cccc(N3CC[NH2+][C@@H](C)C3)n2)s1 ZINC000028396402 563054686 /nfs/dbraw/zinc/05/46/86/563054686.db2.gz OZEHCMCMCZLHSV-AWEZNQCLSA-N 1 0 442.976 4.294 1 0 IIAFRO CC[N@H+](CCCCOC(=O)c1ccc2c(c1)OCO2)[C@@H]1CCc2cc(OC)ccc2C1 ZINC000028765382 563064023 /nfs/dbraw/zinc/06/40/23/563064023.db2.gz YCHDTRCUVPRBMJ-OAQYLSRUSA-N 1 0 425.525 4.240 1 0 IIAFRO C[N@@H+]1C[C@H](C(=O)N2CCN(c3ccc(Cl)cc3)CC2)C[C@@H]2c3cccc4[nH]cc(c43)C[C@H]21 ZINC000029038705 563071771 /nfs/dbraw/zinc/07/17/71/563071771.db2.gz RGBCNCAGFIDBCR-IHLLOCCUSA-N 1 0 448.998 4.130 1 0 IIAFRO O=C(N[C@H]1CCc2cc(CC[NH+]3CCN(c4nsc5ccccc54)CC3)ccc21)C1CC1 ZINC000029038742 563071836 /nfs/dbraw/zinc/07/18/36/563071836.db2.gz LSIUKLXQSPBSEE-QHCPKHFHSA-N 1 0 446.620 4.175 1 0 IIAFRO COc1ccccc1N1CC[NH+](C[C@H](C)Nc2nc(C(F)(F)F)nc3ccccc32)CC1 ZINC000029127226 563074827 /nfs/dbraw/zinc/07/48/27/563074827.db2.gz OPFJKGKEIAOBJQ-INIZCTEOSA-N 1 0 445.489 4.280 1 0 IIAFRO CC[N@H+](CCCCc1c[nH]c2ccc(F)cc12)[C@@H]1COc2c(F)ccc(C(N)=O)c2C1 ZINC000034479297 563086286 /nfs/dbraw/zinc/08/62/86/563086286.db2.gz NGERZXQKWVCCOB-KRWDZBQOSA-N 1 0 427.495 4.193 1 0 IIAFRO Cc1cccc(C)c1C(=O)N1C[C@@H]2C[N@H+](CC[C@H](NC(=O)C(C)C)c3ccccc3)C[C@@H]2C1 ZINC000035836957 563090080 /nfs/dbraw/zinc/09/00/80/563090080.db2.gz PDLFIKSNWUULEQ-GVAUOCQISA-N 1 0 447.623 4.211 1 0 IIAFRO Cc1ccc([C@]2(O)CCCC[C@H]2[NH+]2CCC3(CC2)C(=O)NC[C@H]3c2ccc(F)cc2)cc1 ZINC000038147527 563096367 /nfs/dbraw/zinc/09/63/67/563096367.db2.gz TZARPZJTYSMAPS-CLCZQPDDSA-N 1 0 436.571 4.260 1 0 IIAFRO Nc1cc(Oc2ccc(NC(=O)c3cccn(-c4ccc(F)cc4)c3=O)cc2F)cc[nH+]1 ZINC000040392691 563100025 /nfs/dbraw/zinc/10/00/25/563100025.db2.gz QBGYNPHZSZLSKO-UHFFFAOYSA-N 1 0 434.402 4.138 1 0 IIAFRO COc1cc2nc(N3CCC([NH+]4CCCC4)CC3)nc(NC3CCCCC3)c2cc1OC ZINC000040395308 563100725 /nfs/dbraw/zinc/10/07/25/563100725.db2.gz URRORBHEQPOYJW-UHFFFAOYSA-N 1 0 439.604 4.456 1 0 IIAFRO COc1cccc2c1O[C@H](c1ccc(OCCC[N@@H+]3CCC[C@@H]3C)cc1)[C@H](C)S2(=O)=O ZINC000043010083 563116428 /nfs/dbraw/zinc/11/64/28/563116428.db2.gz FWYZZPBECMKUCM-BSRJHKFKSA-N 1 0 445.581 4.244 1 0 IIAFRO Cc1ccc(NC(=S)Nc2ccc(CC[NH2+]C[C@H](O)COc3ccccc3)cc2)cc1 ZINC000043011960 563116539 /nfs/dbraw/zinc/11/65/39/563116539.db2.gz TWRSHGIJAYUSNI-QHCPKHFHSA-N 1 0 435.593 4.376 1 0 IIAFRO COc1ccccc1-c1ccc(CNC(=O)[C@H](C[NH+]2CCN(C)CC2)c2ccccc2)cc1 ZINC000045202444 563125083 /nfs/dbraw/zinc/12/50/83/563125083.db2.gz OVGXCXMZCAUAOH-AREMUKBSSA-N 1 0 443.591 4.010 1 0 IIAFRO Cc1cccc(S(=O)(=O)Nc2cccc(CCN3CCC([NH+]4CCCCC4)CC3)c2)c1 ZINC000045301788 563129274 /nfs/dbraw/zinc/12/92/74/563129274.db2.gz VGOOVXYJFLKAGW-UHFFFAOYSA-N 1 0 441.641 4.289 1 0 IIAFRO C[NH+]1CCN(c2ccc(Nc3ncc4ccn(Cc5cc(F)cc(F)c5)c4n3)cc2)CC1 ZINC000053184745 563141142 /nfs/dbraw/zinc/14/11/42/563141142.db2.gz NUGHKDSVAMDXTJ-UHFFFAOYSA-N 1 0 434.494 4.253 1 0 IIAFRO Oc1ccc(C[C@@H]2C[NH2+]CCN2CCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1 ZINC000061711136 563147117 /nfs/dbraw/zinc/14/71/17/563147117.db2.gz QJGNPINIOGAPKM-GOSISDBHSA-N 1 0 432.408 4.489 3 0 IIAFRO CCOC(=O)C1=C(C)NC(=[NH2+])N[C@@H]1c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1 ZINC000064540124 563155235 /nfs/dbraw/zinc/15/52/35/563155235.db2.gz PPGCIVJHFSLEQF-OAQYLSRUSA-N 1 0 435.915 4.198 1 0 IIAFRO CCC(=O)N(CCCCNC(=O)OC(C)(C)C)C1CC[NH+](CCc2ccccc2)CC1 ZINC000066113486 563159163 /nfs/dbraw/zinc/15/91/63/563159163.db2.gz RURCTLVNIKAKHX-UHFFFAOYSA-N 1 0 431.621 4.237 1 0 IIAFRO CCCNC(=O)Nc1cccc(CC[NH+]2CCN(c3cccc4nc(C)ccc43)CC2)c1 ZINC000066262491 563160930 /nfs/dbraw/zinc/16/09/30/563160930.db2.gz DXJFDYSVNWBHLV-UHFFFAOYSA-N 1 0 431.584 4.439 1 0 IIAFRO Cc1c2n(c3c1C(=O)CC(C)(C)C3)-c1ccc(C(N)=O)c(c1)NCC(C)(C)C[NH2+]CCC2 ZINC000071296836 563161817 /nfs/dbraw/zinc/16/18/17/563161817.db2.gz JCTMDPHVBFNGBT-UHFFFAOYSA-N 1 0 436.600 4.014 1 0 IIAFRO Cc1c(F)cccc1Cc1c(C(=O)N2CC[NH2+]CC2)c2cnccc2n1-c1ccccc1 ZINC000072179966 563166715 /nfs/dbraw/zinc/16/67/15/563166715.db2.gz CNDQNTONAJHECD-UHFFFAOYSA-N 1 0 428.511 4.109 1 0 IIAFRO Cc1ccc(F)cc1Oc1c(C(=O)N2CC[NH2+]CC2)c2cnccc2n1-c1ccccc1 ZINC000072180287 563166874 /nfs/dbraw/zinc/16/68/74/563166874.db2.gz LDCODRLKXBCZOO-UHFFFAOYSA-N 1 0 430.483 4.311 1 0 IIAFRO Cc1cc(C(=O)NC2CC[NH+]([C@H](c3ccc(C(F)(F)F)cc3)c3cccnc3)CC2)[nH]n1 ZINC000072186255 563168183 /nfs/dbraw/zinc/16/81/83/563168183.db2.gz INOCKTCICJAZRE-OAQYLSRUSA-N 1 0 443.473 4.116 1 0 IIAFRO O=C(c1cscn1)N1CCC([NH2+][C@H](c2cccnc2)c2ccc(Cl)cc2F)CC1 ZINC000072186271 563168203 /nfs/dbraw/zinc/16/82/03/563168203.db2.gz PRPFRWYIKRSJRR-HXUWFJFHSA-N 1 0 430.936 4.314 1 0 IIAFRO Cc1ccccc1Oc1nc2cc(F)c(N(C)C(=O)/C=C/C[NH+](C)C)cc2n2cncc12 ZINC000073142029 563169064 /nfs/dbraw/zinc/16/90/64/563169064.db2.gz IBIHVLRGFHTDIY-JXMROGBWSA-N 1 0 433.487 4.203 1 0 IIAFRO COc1nc(Nc2c(C)cc(C)cc2C)nc(NC2CC[NH+](Cc3ccncc3)CC2)n1 ZINC000084713347 563177772 /nfs/dbraw/zinc/17/77/72/563177772.db2.gz QEHVPFGQZJSOQH-UHFFFAOYSA-N 1 0 433.560 4.021 1 0 IIAFRO COc1ccc(CNc2ccnc(NC3CC[NH+](Cc4ccccc4)CC3)n2)cc1OC ZINC000084758032 563179567 /nfs/dbraw/zinc/17/95/67/563179567.db2.gz RSFRMMSXJWXLBM-UHFFFAOYSA-N 1 0 433.556 4.182 1 0 IIAFRO [NH3+][C@@H]1CCc2ccc(CCCNS(=O)(=O)CC3CC3)cc2[C@@H]1Cc1cccc(Cl)c1 ZINC000088261164 563180358 /nfs/dbraw/zinc/18/03/58/563180358.db2.gz SZVZDVDVQWZJRP-BJKOFHAPSA-N 1 0 447.044 4.202 1 0 IIAFRO CN(C(=O)/C=C/c1ccoc1)[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccccc4[C@@]2(CC[N@@H+]3CC2CC2)C1 ZINC000095559865 563182073 /nfs/dbraw/zinc/18/20/73/563182073.db2.gz RGBCNQQYTIOMTP-DODVEZHKSA-N 1 0 446.591 4.013 1 0 IIAFRO CCC[N@H+](CCN1CCN(Cc2cc3ccccc3[nH]2)CC1)[C@H]1CCc2c(O)cccc2C1 ZINC000095574130 563185276 /nfs/dbraw/zinc/18/52/76/563185276.db2.gz ZJEOOWHLNQLCFZ-VWLOTQADSA-N 1 0 446.639 4.261 1 0 IIAFRO Cc1cc(O)cc(C)c1C[C@H]([NH3+])C(=O)N[C@H]1CCNc2ccc(CCc3ccccc3)cc21 ZINC000095581168 563187578 /nfs/dbraw/zinc/18/75/78/563187578.db2.gz PAYPABWTCYOWGX-BDYUSTAISA-N 1 0 443.591 4.337 1 0 IIAFRO COc1cc(N2Cc3ccc(-c4ccccc4)nc3C2=O)ccc1OCC[NH+]1CCCC1 ZINC000095589314 563189594 /nfs/dbraw/zinc/18/95/94/563189594.db2.gz UTOAGLOAAOYYKC-UHFFFAOYSA-N 1 0 429.520 4.392 1 0 IIAFRO Cn1c2c(c3cc(S(=O)(=O)c4cccc(C(F)(F)F)c4)cc(O)c31)[C@H]1CC[C@@H](C2)[NH2+]1 ZINC000096175346 563196152 /nfs/dbraw/zinc/19/61/52/563196152.db2.gz KIQNADMCQROKAV-BLLLJJGKSA-N 1 0 436.455 4.085 1 0 IIAFRO COc1ccc2c(c1)CC[C@H]1C2=NN(C(C)=O)[C@H]1c1ccc(OCC[NH+]2CCCC2)cc1 ZINC000096932197 563198799 /nfs/dbraw/zinc/19/87/99/563198799.db2.gz JADFRCNEVYMOAL-AHWVRZQESA-N 1 0 433.552 4.040 1 0 IIAFRO COC1=C(C)C(=O)O/C1=C1/OC2=CCC[N@@H+]3[C@H]([C@@H](O)CCC(C)C)CCC[C@H]3[C@H]2[C@@H]1C ZINC000085532600 291382158 /nfs/dbraw/zinc/38/21/58/291382158.db2.gz MCABARJUVJPHBZ-IYJHGWSUSA-N 1 0 431.573 4.266 1 0 biogenic,in-vitro IIAFRO O=c1[nH]c(-c2ccc(F)cc2)c(CC[NH+]2CCN(c3cccc(C(F)(F)F)c3)CC2)o1 ZINC000026375540 132225723 /nfs/dbraw/zinc/22/57/23/132225723.db2.gz AFYJBMPSMJLSLL-UHFFFAOYSA-N 1 0 435.421 4.158 1 0 IIAFRO COc1ccc2nc(N3CCC[C@@H](C(=O)NCCC[NH+]4[C@@H](C)CCC[C@@H]4C)C3)sc2c1 ZINC000004757555 556010008 /nfs/dbraw/zinc/01/00/08/556010008.db2.gz CXIIYQXCLMLOKP-GBESFXJTSA-N 1 0 444.645 4.291 1 0 IIAFRO COc1ccc(N2Cc3c(c4ccc(F)cc4n3C)C2=O)cc1OCC[NH+]1CCCCC1 ZINC000003987591 562940441 /nfs/dbraw/zinc/94/04/41/562940441.db2.gz YNBNVUOECVEHTD-UHFFFAOYSA-N 1 0 437.515 4.351 1 0 IIAFRO CC[N@@H+]1CCC[C@H]1CNC(=O)c1ccc2c(c1)sc1nc(-c3cccc(OC)c3)cn21 ZINC000009406515 562970159 /nfs/dbraw/zinc/97/01/59/562970159.db2.gz UGFKZZDZWMYROM-SFHVURJKSA-N 1 0 434.565 4.439 1 0 IIAFRO O=C(c1ccc(Cl)c(Cl)c1)N1CCC(C[NH2+]Cc2cccc(N3CCC3)n2)CC1 ZINC000012356298 562981343 /nfs/dbraw/zinc/98/13/43/562981343.db2.gz LNIQZQYUYOSMFT-UHFFFAOYSA-N 1 0 433.383 4.241 1 0 IIAFRO COc1ccccc1N1CC[NH+](CC2CCN(C(=O)c3cc4ccccc4o3)CC2)CC1 ZINC000012356443 562981503 /nfs/dbraw/zinc/98/15/03/562981503.db2.gz UMKCXGQMUKPTQB-UHFFFAOYSA-N 1 0 433.552 4.116 1 0 IIAFRO C[S@@](=O)c1ccc(NC(=O)NCCC[NH+]2CCC(Cc3ccc(F)cc3)CC2)cc1 ZINC000013443528 562986648 /nfs/dbraw/zinc/98/66/48/562986648.db2.gz BZUPVDKJCJGJBP-PMERELPUSA-N 1 0 431.577 4.029 1 0 IIAFRO COc1cccc(NC(=O)N2CCO[C@@H](C[NH+]3CCC(Cc4ccc(F)cc4)CC3)C2)c1 ZINC000013443618 562986764 /nfs/dbraw/zinc/98/67/64/562986764.db2.gz CBNWNPGNUKPULD-DEOSSOPVSA-N 1 0 441.547 4.022 1 0 IIAFRO Cc1c(F)c(Oc2cccc(CC(=O)N(C)C)c2)nc(Oc2cccc(C(N)=[NH2+])c2)c1F ZINC000013473996 562988574 /nfs/dbraw/zinc/98/85/74/562988574.db2.gz CYGDYBYYBCFUFR-UHFFFAOYSA-N 1 0 440.450 4.168 1 0 IIAFRO COc1ccccc1N1CC[NH+](CCCCNC(=O)/C=C/c2ccccc2Cl)CC1 ZINC000013526322 562991707 /nfs/dbraw/zinc/99/17/07/562991707.db2.gz VUZROXDIJDWGAH-OUKQBFOZSA-N 1 0 427.976 4.080 1 0 IIAFRO Cc1c(-c2ccccc2F)c(=O)n(C[C@H]([NH3+])c2ccccc2)c(=O)n1CC1CCCCC1 ZINC000013609670 562997714 /nfs/dbraw/zinc/99/77/14/562997714.db2.gz NFVYIYJBBUCBMO-QHCPKHFHSA-N 1 0 435.543 4.405 1 0 IIAFRO CCC(=O)N(c1ccccc1)C1(C(=O)OCCF)CC[NH+](CCc2ccccc2)CC1 ZINC000013676623 563000470 /nfs/dbraw/zinc/00/04/70/563000470.db2.gz HXUQCZUYPJRTII-UHFFFAOYSA-N 1 0 426.532 4.020 1 0 IIAFRO O=c1[nH]c2ccccc2c(=O)n1CC[NH+]1CCC(C(c2ccccc2)c2ccccc2)CC1 ZINC000013740944 563003208 /nfs/dbraw/zinc/00/32/08/563003208.db2.gz ISJIQGWBYGTCGY-UHFFFAOYSA-N 1 0 439.559 4.234 1 0 IIAFRO C[C@H]1CN(C(=O)N2Cc3c(-c4ccc(F)cc4)ncn3-c3ccc(F)cc32)C[C@H](C)[NH+]1C ZINC000013758948 563004785 /nfs/dbraw/zinc/00/47/85/563004785.db2.gz WTZPZKVXLNWNIL-HOTGVXAUSA-N 1 0 437.494 4.282 1 0 IIAFRO O=C(c1ccc(Cl)c(Cl)c1)N1CCC(C[NH2+]Cc2cccc(-c3cc[nH]n3)n2)CC1 ZINC000013782353 563006757 /nfs/dbraw/zinc/00/67/57/563006757.db2.gz FOYMTZMTURRROB-UHFFFAOYSA-N 1 0 444.366 4.421 1 0 IIAFRO [NH2+]=C(NCCCc1c[nH]cn1)NCC[C@H](c1ccc(C(F)(F)F)cc1)c1ccccn1 ZINC000013816160 563009358 /nfs/dbraw/zinc/00/93/58/563009358.db2.gz RDKPIVNTLCLZFP-LJQANCHMSA-N 1 0 430.478 4.092 1 0 IIAFRO CCCC(=O)N[C@@H](Cc1cccc(O)c1)C(=O)NCCCCCCCCCCCC[NH3+] ZINC000013835262 563012151 /nfs/dbraw/zinc/01/21/51/563012151.db2.gz LWXGNMPJLXRXIV-QHCPKHFHSA-N 1 0 433.637 4.196 1 0 IIAFRO [NH3+][C@@H](CC(=O)N1CCc2nc(-c3ccc(F)cc3)sc2C1)Cc1cc(F)ccc1F ZINC000014948996 563015573 /nfs/dbraw/zinc/01/55/73/563015573.db2.gz LRGMUQFAJNIPGS-QGZVFWFLSA-N 1 0 431.483 4.072 1 0 IIAFRO C[C@@](O)(Cc1ccccc1)C[NH+]1CCN(CCOC(c2ccccc2)c2ccccc2)CC1 ZINC000023360888 563027055 /nfs/dbraw/zinc/02/70/55/563027055.db2.gz JUOTXFDGIKRFRE-GDLZYMKVSA-N 1 0 444.619 4.404 1 0 IIAFRO C[NH+](C)CCCOc1cc(C(=O)Nc2cnc3ccccc3c2)n(Cc2ccccc2)n1 ZINC000026028509 563028805 /nfs/dbraw/zinc/02/88/05/563028805.db2.gz CVAMPYJTJBBDBK-UHFFFAOYSA-N 1 0 429.524 4.062 1 0 IIAFRO C[N@@H+]1C[C@](OCCCO[N+](=O)[O-])(c2ccc(-c3ccccc3)cc2)O[C@@H]2CCCC[C@@H]21 ZINC000027621332 563044518 /nfs/dbraw/zinc/04/45/18/563044518.db2.gz WOGXTMUXAKBBQQ-RBZQAINGSA-N 1 0 426.513 4.395 1 0 IIAFRO COc1cc2c(cc1OC)[C@](C)(CC[NH+]1CCN(c3ccc(Cl)cc3)CC1)OCC2 ZINC000027897222 563048176 /nfs/dbraw/zinc/04/81/76/563048176.db2.gz IIHGWIJHZNCURS-DEOSSOPVSA-N 1 0 430.976 4.357 1 0 IIAFRO CC[C@H](Oc1cc(C)ccc1Cl)[C@@H](O)C[NH+]1CCC(n2c(=O)[nH]c3ccccc32)CC1 ZINC000028352277 563053236 /nfs/dbraw/zinc/05/32/36/563053236.db2.gz QQKDFOMOMVSUHG-VXKWHMMOSA-N 1 0 443.975 4.147 1 0 IIAFRO CN(C)c1ccc(CC[NH2+]C[C@H](c2ccccc2)N2CCN(c3ccccc3)CC2)cc1 ZINC000028523715 563056352 /nfs/dbraw/zinc/05/63/52/563056352.db2.gz BAQQNRHJCRAASN-MUUNZHRXSA-N 1 0 428.624 4.448 1 0 IIAFRO COC(=O)[C@@H]1[C@@H]2CC[C@H](C[C@@H]1c1ccc(C)cc1)[N@@H+]2C/C=C/I ZINC000028768130 563064238 /nfs/dbraw/zinc/06/42/38/563064238.db2.gz YYCOWMQMXNLRHZ-GOOGKZTPSA-N 1 0 425.310 4.053 1 0 IIAFRO C[NH2+]Cc1cc(C(=O)N2CCN(C(C)C)CC2)ccc1Oc1ccc(SC)c(C)c1 ZINC000029130279 563075519 /nfs/dbraw/zinc/07/55/19/563075519.db2.gz YIRWGCANORBOOM-UHFFFAOYSA-N 1 0 427.614 4.395 1 0 IIAFRO O=C1c2ccccc2C(=O)N1CCCCCC[NH+]1CCN(c2nsc3ccccc32)CC1 ZINC000029337316 563078266 /nfs/dbraw/zinc/07/82/66/563078266.db2.gz ZWXUIJOENHRFLU-UHFFFAOYSA-N 1 0 448.592 4.275 1 0 IIAFRO COc1cccc([C@@](O)(c2cc(Br)ccc2OC)[C@H]2CC3CC[NH+]2CC3)c1 ZINC000029489427 563081565 /nfs/dbraw/zinc/08/15/65/563081565.db2.gz YFYHBWXMQTUMJS-FGZHOGPDSA-N 1 0 432.358 4.187 1 0 IIAFRO COCCCOc1cc(C[C@@H](C[C@H]([NH3+])[C@@H]2C[C@H](C(C)C)C(=O)O2)C(C)C)ccc1OC ZINC000034630857 563086625 /nfs/dbraw/zinc/08/66/25/563086625.db2.gz KCUIZDBXYKOADQ-KGSLCBSSSA-N 1 0 435.605 4.230 1 0 IIAFRO O=c1ccn(CCCCC[NH2+]C(c2ccccc2)(c2ccccc2)c2ccccc2)c(=O)[nH]1 ZINC000035934327 563090456 /nfs/dbraw/zinc/09/04/56/563090456.db2.gz GSGDKGJMAIZLOG-UHFFFAOYSA-N 1 0 439.559 4.289 1 0 IIAFRO C[N@@H+]1[C@@H]2CC[C@H]1[C@H](C(=O)OCCc1ccc(Cl)cc1)[C@@H](OC(=O)c1ccccc1)C2 ZINC000036177040 563091591 /nfs/dbraw/zinc/09/15/91/563091591.db2.gz YABFYZFAQGOUQI-MLNNCEHLSA-N 1 0 427.928 4.134 1 0 IIAFRO COc1ccc2cc(C[NH+]3CCC(NC(=O)c4cc(OC)cc(OC)c4)CC3)ccc2c1 ZINC000038149889 563096655 /nfs/dbraw/zinc/09/66/55/563096655.db2.gz MPEIFWARWDKDMY-UHFFFAOYSA-N 1 0 434.536 4.260 1 0 IIAFRO Cc1ccc2c(ccc3c2O[C@@H](C[N@@H+]2CCCN(c4ccc5ccccc5n4)CC2)CO3)n1 ZINC000038561256 563098059 /nfs/dbraw/zinc/09/80/59/563098059.db2.gz KWZZWBAMWMYJDW-NRFANRHFSA-N 1 0 440.547 4.444 1 0 IIAFRO Cc1ccc2c(ccc3c2O[C@@H](C[N@H+]2CCN(c4ccc5ccccc5n4)C[C@@H]2C)CO3)n1 ZINC000038561261 563098074 /nfs/dbraw/zinc/09/80/74/563098074.db2.gz SZQOJBUUZPJIPU-FPOVZHCZSA-N 1 0 440.547 4.442 1 0 IIAFRO Cc1ccc(NC(=O)c2cc(Cl)ccc2NC(=O)c2ccc(C(=[NH2+])N(C)C)cc2)nc1 ZINC000040892064 563110018 /nfs/dbraw/zinc/11/00/18/563110018.db2.gz RTBYNMZYKYKJCK-UHFFFAOYSA-N 1 0 435.915 4.435 1 0 IIAFRO CN(C)C(=[NH2+])c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(F)cn2)cc1 ZINC000040898410 563110734 /nfs/dbraw/zinc/11/07/34/563110734.db2.gz CKWAISANFFAOFQ-UHFFFAOYSA-N 1 0 439.878 4.266 1 0 IIAFRO O=C(CC1CC[NH+](Cc2ccc(-c3ccc(Cl)cc3)o2)CC1)N1CCC[C@H](CO)C1 ZINC000043020456 563117228 /nfs/dbraw/zinc/11/72/28/563117228.db2.gz ZAXPNQCHLXWUKI-IBGZPJMESA-N 1 0 430.976 4.433 1 0 IIAFRO Cc1cc(C[N@@H+]2CC[C@@H](N3CC(c4ccccc4)(c4ccccc4)OCC3=O)C2)ccc1O ZINC000045192570 563123818 /nfs/dbraw/zinc/12/38/18/563123818.db2.gz MBLQVNRNNONSHE-RUZDIDTESA-N 1 0 442.559 4.078 1 0 IIAFRO Cc1cccc2[nH]c(-c3ccc(-c4cccc(C[NH+]5CCN(CCO)CC5)c4)cc3)nc21 ZINC000045192083 563123850 /nfs/dbraw/zinc/12/38/50/563123850.db2.gz OJGHQNBBENXVLV-UHFFFAOYSA-N 1 0 426.564 4.315 1 0 IIAFRO C[C@H]([NH3+])C(=O)Nc1nc2c(s1)CCCC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1 ZINC000045245340 563126478 /nfs/dbraw/zinc/12/64/78/563126478.db2.gz WKXXKYIQGBPWCP-QFBILLFUSA-N 1 0 448.592 4.145 1 0 IIAFRO CC(C)CNc1nc(NCCC[N@@H+]2CCCC[C@H]2C)ncc1C(=O)NCc1ccccc1 ZINC000045321431 563130333 /nfs/dbraw/zinc/13/03/33/563130333.db2.gz KTCWYDMMEIBDJO-HXUWFJFHSA-N 1 0 438.620 4.151 1 0 IIAFRO CC(=O)CCCCC[C@H](NC(=O)C1CC[NH+](C)CC1)c1nc(-c2ccc(F)cc2)c[nH]1 ZINC000045495000 563134336 /nfs/dbraw/zinc/13/43/36/563134336.db2.gz YYZOAJKFLKRZAZ-NRFANRHFSA-N 1 0 428.552 4.254 1 0 IIAFRO COc1c(OC2CC[NH+](C)CC2)ccc2cc(NC(=O)c3cc4ccccc4[nH]3)c(=O)oc21 ZINC000072172360 563165121 /nfs/dbraw/zinc/16/51/21/563165121.db2.gz PRAOJYNPFIRBLG-UHFFFAOYSA-N 1 0 447.491 4.008 1 0 IIAFRO Cc1c2n(c3c1C(=O)CC(C)(C)C3)-c1ccc(C(N)=O)c(c1)N[C@@H](C)[C@H](C)[N@@H+](C)CCC2 ZINC000072175712 563165505 /nfs/dbraw/zinc/16/55/05/563165505.db2.gz XXAWNLULHYRRBI-IRXDYDNUSA-N 1 0 436.600 4.107 1 0 IIAFRO O[C@H](CNCC[NH2+]C1CCCC1)c1cc(C(F)(F)F)nc2c1cccc2C(F)(F)F ZINC000072178726 563166287 /nfs/dbraw/zinc/16/62/87/563166287.db2.gz XWXQZTOXODRRBR-MRXNPFEDSA-N 1 0 435.412 4.428 1 0 IIAFRO Cc1ccc(F)cc1Oc1c(C(=O)N2CC[NH2+]CC2)c2[nH]c(=O)ccc2n1-c1ccccc1 ZINC000072181540 563167237 /nfs/dbraw/zinc/16/72/37/563167237.db2.gz YXDFOVVCPQCZQF-UHFFFAOYSA-N 1 0 446.482 4.016 1 0 IIAFRO Cc1ncoc1C(=O)N1CCC([NH2+][C@H](c2ccc(C(F)(F)F)cc2)c2cccnc2)CC1 ZINC000072184842 563167903 /nfs/dbraw/zinc/16/79/03/563167903.db2.gz HFVFRWSFYVPKGR-HXUWFJFHSA-N 1 0 444.457 4.381 1 0 IIAFRO NC(=O)c1ccccc1N1CCC([NH2+][C@@H](c2cccnc2)c2ccc(Cl)cc2F)CC1 ZINC000072184932 563167958 /nfs/dbraw/zinc/16/79/58/563167958.db2.gz VZBDGRADRMOFLD-QHCPKHFHSA-N 1 0 438.934 4.321 1 0 IIAFRO CCNC(=O)Nc1ccc(Nc2ncnc3cc(OCC4CC[NH+](C)CC4)ccc32)cc1 ZINC000082157727 563173756 /nfs/dbraw/zinc/17/37/56/563173756.db2.gz KNGFHQANEKOYRA-UHFFFAOYSA-N 1 0 434.544 4.235 1 0 IIAFRO COc1cc(C(=O)N(C/C=C/c2ccccc2)CC[C@H]2CCC[N@@H+]2C)cc(OC)c1OC ZINC000084604845 563174265 /nfs/dbraw/zinc/17/42/65/563174265.db2.gz WQAJMCVGYHWLAI-QWDXWUACSA-N 1 0 438.568 4.352 1 0 IIAFRO CC[NH+]1CCC(Nc2ccc3c(c2)/C(=C(\c2ncc[nH]2)c2cccc(F)c2)C(=O)N3)CC1 ZINC000084741200 563179059 /nfs/dbraw/zinc/17/90/59/563179059.db2.gz CYPOOUITBHWAKE-GHVJWSGMSA-N 1 0 431.515 4.356 1 0 IIAFRO CCCS(=O)(=O)NCCCc1ccc2c(c1)[C@@H](Cc1ccccc1)[C@@H]([NH2+]CC)CC2 ZINC000088260960 563180264 /nfs/dbraw/zinc/18/02/64/563180264.db2.gz KQCCVDFBLRKHGL-RPBOFIJWSA-N 1 0 428.642 4.199 1 0 IIAFRO CCCn1c2ccccc2c2nc(N3CCC[C@@H]([NH3+])C3)n(Cc3ccccc3Cl)c2c1=O ZINC000095560819 563182235 /nfs/dbraw/zinc/18/22/35/563182235.db2.gz NZPQBVNKTIBCLH-GOSISDBHSA-N 1 0 449.986 4.390 1 0 IIAFRO COc1ccc(S(=O)(=O)n2cc(C)c3ccc(Cl)cc32)cc1NC1CC[NH+](C)CC1 ZINC000095575237 563185620 /nfs/dbraw/zinc/18/56/20/563185620.db2.gz XWUNXVADVVTSDE-UHFFFAOYSA-N 1 0 447.988 4.355 1 0 IIAFRO COc1nc2ccccc2cc1CN(Cc1ccc(Cl)cc1)C[C@H](O)C[NH+]1CCCC1 ZINC000096939095 563199956 /nfs/dbraw/zinc/19/99/56/563199956.db2.gz SAPFEAHMUBBCJH-HSZRJFAPSA-N 1 0 439.987 4.356 1 0 IIAFRO COc1ccccc1OCC[NH2+]C[C@@H](O)COc1ccc2c(c1)[nH]c1c2cc(F)cc1F ZINC000096939560 563200089 /nfs/dbraw/zinc/20/00/89/563200089.db2.gz FUBQCZSSJFFDLR-MRXNPFEDSA-N 1 0 442.462 4.016 1 0 IIAFRO C[C@H]1[C@H]2[C@@H](O[C@@]13CC[C@H](C)C[NH2+]3)[C@H](O)[C@H]1[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]21C ZINC000095912253 291384845 /nfs/dbraw/zinc/38/48/45/291384845.db2.gz FBBNBCYJERUAGT-VXGMPZRRSA-N 1 0 431.661 4.338 1 0 biogenic,in-vitro IIAFRO C[N@H+](CCCN1CCNC1=O)CCc1cn(-c2ccc(F)cc2)c2cc(Cl)ccc12 ZINC000000601172 562918613 /nfs/dbraw/zinc/91/86/13/562918613.db2.gz ZAQPOHRAWKETHB-UHFFFAOYSA-N 1 0 428.939 4.313 1 0 IIAFRO F[C@@H](Cc1c[nH]c2ccc(-n3cnnc3)cc12)C[NH+]1CCC(OCc2ccccc2)CC1 ZINC000001486819 562922226 /nfs/dbraw/zinc/92/22/26/562922226.db2.gz ROFCSBBSQIIZMM-NRFANRHFSA-N 1 0 433.531 4.310 1 0 IIAFRO CN(Cc1ccccc1)[C@H]1CC[N@H+](CCCc2c[nH]c3ccc(-n4cnnc4)cc23)C[C@H]1F ZINC000001489002 562922325 /nfs/dbraw/zinc/92/23/25/562922325.db2.gz UDCHGILOZYGNHW-RSXGOPAZSA-N 1 0 446.574 4.226 1 0 IIAFRO O=C(NCCCC[NH+]1CCN(c2nsc3ccccc32)CC1)c1cccc2cccnc21 ZINC000012356447 562981498 /nfs/dbraw/zinc/98/14/98/562981498.db2.gz RKPLYODDRKZPRV-UHFFFAOYSA-N 1 0 445.592 4.177 1 0 IIAFRO CC(C)c1cc(CNC(=O)c2ccc(OC3CC[NH+](Cc4ccccn4)CC3)cc2)on1 ZINC000012431937 562982083 /nfs/dbraw/zinc/98/20/83/562982083.db2.gz FIUCMSYXIOKVEK-UHFFFAOYSA-N 1 0 434.540 4.166 3 0 IIAFRO Cc1ccc(Cl)c(Nc2ccnc(Nc3ccc(OC[C@@H](O)C[NH+](C)C)cc3)n2)c1 ZINC000013538026 562992553 /nfs/dbraw/zinc/99/25/53/562992553.db2.gz CRSRQGVEEUYTNA-KRWDZBQOSA-N 1 0 427.936 4.227 1 0 IIAFRO Cc1nn(-c2ccccc2)c(OC[C@H](O)C[NH+](C(C)C)C(C)C)c1C(=O)c1ccccc1 ZINC000013555935 562993134 /nfs/dbraw/zinc/99/31/34/562993134.db2.gz LYFQOGBMXIPPKQ-HSZRJFAPSA-N 1 0 435.568 4.270 1 0 IIAFRO O=C(c1ccc(-c2ccc3oc(CC[NH+]4CCCCCC4)cc3c2)nc1)N1CCOCC1 ZINC000013589418 562996358 /nfs/dbraw/zinc/99/63/58/562996358.db2.gz RPBNYUHYVUUVSR-UHFFFAOYSA-N 1 0 433.552 4.386 1 0 IIAFRO COc1cc(OC)c([C@H](CC[NH+]2CCCC2)c2ccc(N(C)C)cc2)c2oc(=O)ccc12 ZINC000013659964 562999481 /nfs/dbraw/zinc/99/94/81/562999481.db2.gz WVIBUSDBMIHQHI-HXUWFJFHSA-N 1 0 436.552 4.494 3 0 IIAFRO CC[NH+]1CCN(c2cc(C)c3cc(NC(=O)NCc4ccc(OC)cc4)ccc3n2)CC1 ZINC000013671933 563000006 /nfs/dbraw/zinc/00/00/06/563000006.db2.gz NRJOWWZUDXWTQE-UHFFFAOYSA-N 1 0 433.556 4.015 1 0 IIAFRO C[N@H+](CCSc1cn(-c2ccc(F)cc2)c2ccc(Cl)cc12)CCN1CCNC1=O ZINC000013758624 563004697 /nfs/dbraw/zinc/00/46/97/563004697.db2.gz GCRNKAUJTRHQHQ-UHFFFAOYSA-N 1 0 446.979 4.472 1 0 IIAFRO COc1ccc(NS(=O)(=O)c2ccc3c(Cl)cccc3c2)cc1N1CC[NH+](C)CC1 ZINC000013782730 563006965 /nfs/dbraw/zinc/00/69/65/563006965.db2.gz IZNFRDRWOOSYSH-UHFFFAOYSA-N 1 0 445.972 4.054 1 0 IIAFRO CCNC(=O)c1[nH]nc(-c2cc(Cl)c(O)cc2O)c1-c1ccc(C[NH+](CC)CC)cc1 ZINC000014974801 563016816 /nfs/dbraw/zinc/01/68/16/563016816.db2.gz NWYHNGNGYBSXMA-UHFFFAOYSA-N 1 0 442.947 4.400 1 0 IIAFRO C[C@](O)(Cc1ccccc1)C[NH+]1CCN(CCOC(c2ccccc2)c2ccccc2)CC1 ZINC000023360885 563027130 /nfs/dbraw/zinc/02/71/30/563027130.db2.gz JUOTXFDGIKRFRE-LJAQVGFWSA-N 1 0 444.619 4.404 1 0 IIAFRO CN(Cc1ccccc1)[C@H]1CC[N@H+](CCCc2c[nH]c3ccc(-n4cnnc4)cc23)C[C@@H]1F ZINC000026186728 563029881 /nfs/dbraw/zinc/02/98/81/563029881.db2.gz UDCHGILOZYGNHW-AHWVRZQESA-N 1 0 446.574 4.226 1 0 IIAFRO CCCCCOC[C@]1(C)CCc2c(C)c(OC(=O)[C@@H](N)CCCC[NH3+])c(C)c(C)c2O1 ZINC000026490164 563032449 /nfs/dbraw/zinc/03/24/49/563032449.db2.gz JSYZVIKFWHMTEJ-OFVILXPXSA-N 1 0 434.621 4.264 1 0 IIAFRO COc1ccc(C2=NN(C3CCCCCC3)C(=O)[C@H]3CC=CC[C@H]23)cc1OCC[NH+](C)C ZINC000026570443 563033368 /nfs/dbraw/zinc/03/33/68/563033368.db2.gz WKGDJVQGCMFBLM-VXKWHMMOSA-N 1 0 439.600 4.487 1 0 IIAFRO CC(C)c1cc(C(=O)N2CCC([N@H+](C)CCc3ccccc3)CC2)cc2c1NC(=O)CC2 ZINC000026830168 563037132 /nfs/dbraw/zinc/03/71/32/563037132.db2.gz OYTOCCLQQYRRTO-UHFFFAOYSA-N 1 0 433.596 4.474 1 0 IIAFRO CCN(C(=O)[C@@H](C)C1(O)CC[NH+](CCc2ccccc2Cl)CC1)c1ccccc1OC ZINC000027554655 563043636 /nfs/dbraw/zinc/04/36/36/563043636.db2.gz FECMDMDBHDAUII-LJQANCHMSA-N 1 0 445.003 4.407 1 0 IIAFRO CN(C(=O)C1c2ccccc2Oc2ccccc21)[C@H](C[N@@H+]1CC[C@H](O)C1)c1ccccc1 ZINC000027738146 563046460 /nfs/dbraw/zinc/04/64/60/563046460.db2.gz MHBQXUPSZPCWGB-NZQKXSOJSA-N 1 0 428.532 4.191 1 0 IIAFRO COc1cc2c(cc1OC)CC(=O)N(CCC[N@H+](C)Cc1csc3ccccc13)CC2 ZINC000028011159 563049702 /nfs/dbraw/zinc/04/97/02/563049702.db2.gz KRXTXZZIQBGTHV-UHFFFAOYSA-N 1 0 438.593 4.368 1 0 IIAFRO O=S1(=O)NCc2ccccc2N1C1CC[NH+](Cc2ccc(-c3ccccc3)cc2)CC1 ZINC000028390627 563054366 /nfs/dbraw/zinc/05/43/66/563054366.db2.gz HBVGJIDEXACOHV-UHFFFAOYSA-N 1 0 433.577 4.173 1 0 IIAFRO NC(=[NH2+])SCCCOc1oc(=O)c2cc(NC(=O)Nc3ccccc3)ccc2c1Cl ZINC000028758697 563063494 /nfs/dbraw/zinc/06/34/94/563063494.db2.gz ALGXZWBFCBGRKG-UHFFFAOYSA-N 1 0 446.916 4.486 1 0 IIAFRO COc1ccc2c(c1)CC[C@H]([N@H+](C)CCCCOC(=O)c1ccc(OC)c(OC)c1)C2 ZINC000028766898 563064175 /nfs/dbraw/zinc/06/41/75/563064175.db2.gz MHUCODQRJMUVIL-NRFANRHFSA-N 1 0 427.541 4.139 1 0 IIAFRO C[NH2+]Cc1cc(C(=O)N2CCN(C3CC3)CC2)ccc1Oc1ccc(C(F)(F)F)cc1 ZINC000029130504 563075587 /nfs/dbraw/zinc/07/55/87/563075587.db2.gz HIZHUDHSNMVOFW-UHFFFAOYSA-N 1 0 433.474 4.137 1 0 IIAFRO COc1cccc(OC)c1OCC[NH2+]C[C@H]1CO[C@@H](C(c2ccccc2)c2ccccc2)O1 ZINC000029315880 563077620 /nfs/dbraw/zinc/07/76/20/563077620.db2.gz MPNXRNLTIOOSKE-WXVAWEFUSA-N 1 0 449.547 4.246 1 0 IIAFRO Fc1ccc(Cn2c(NC3CC[NH+](CCc4ccccn4)CC3)nc3cccnc32)cc1 ZINC000029564446 563082480 /nfs/dbraw/zinc/08/24/80/563082480.db2.gz FKJRXBPYVBKFMG-UHFFFAOYSA-N 1 0 430.531 4.133 1 0 IIAFRO O[C@H](Cn1c2ccccc2c2ccccc21)C[NH+]1CCN(CCCc2ccccc2)CC1 ZINC000034012149 563085242 /nfs/dbraw/zinc/08/52/42/563085242.db2.gz VOIDYPPBGZRJMW-DEOSSOPVSA-N 1 0 427.592 4.406 1 0 IIAFRO CC(C)C[N@H+](CCCc1c[nH]c2ccc(F)cc12)[C@H]1COc2ccc3c(c2C1)C(=O)NCC3 ZINC000034841817 563088149 /nfs/dbraw/zinc/08/81/49/563088149.db2.gz GVRZRZLXJQOUEQ-OAQYLSRUSA-N 1 0 449.570 4.487 1 0 IIAFRO C[NH+](C)C1CCN(c2cccc3nc(CN4CCC[C@H]5CCc6cccnc6[C@H]54)cn32)CC1 ZINC000036488296 563095664 /nfs/dbraw/zinc/09/56/64/563095664.db2.gz HUYIEGWEZYIWGO-IDISGSTGSA-N 1 0 444.627 4.159 1 0 IIAFRO COc1cccc(CCc2ccccc2OCCCC[NH+]2CCN(c3ncccn3)CC2)c1 ZINC000040423371 563102691 /nfs/dbraw/zinc/10/26/91/563102691.db2.gz KBVKGDXJIDQBBH-UHFFFAOYSA-N 1 0 446.595 4.252 1 0 in-vitro IIAFRO CN1CC[NH+](CCCN2N=C3/C(=C/c4ccccc4)CSC[C@H]3[C@H]2c2ccccc2)CC1 ZINC000040791386 563106786 /nfs/dbraw/zinc/10/67/86/563106786.db2.gz VFUDBKCHSYKJLA-PHWXZADTSA-N 1 0 446.664 4.483 1 0 IIAFRO Cc1nc2cc(F)c(F)cc2c(=O)n1-c1ccc(OC2CC[NH+](C3CCC3)CC2)cc1 ZINC000040866241 563108791 /nfs/dbraw/zinc/10/87/91/563108791.db2.gz CVVBOEYFLVYBMA-UHFFFAOYSA-N 1 0 425.479 4.368 1 0 IIAFRO NC(=O)c1ccc(F)c2c1C[C@H]([N@H+](CCCc1c[nH]c3cc(F)ccc13)C1CCC1)CO2 ZINC000040943529 563113665 /nfs/dbraw/zinc/11/36/65/563113665.db2.gz BAIWKWLUINJQMA-SFHVURJKSA-N 1 0 439.506 4.336 1 0 in-vitro IIAFRO COc1ccc(Cn2c3ccccc3nc2N2CCC([N@H+](C)CC3CCOCC3)CC2)cc1 ZINC000043066025 563117874 /nfs/dbraw/zinc/11/78/74/563117874.db2.gz TVKCCIBAUDHHBL-UHFFFAOYSA-N 1 0 448.611 4.420 1 0 IIAFRO COc1ccc2nccc([C@@H](O)CN3CCC([NH2+]Cc4cc5ccccc5o4)CC3)c2c1 ZINC000045187385 563122864 /nfs/dbraw/zinc/12/28/64/563122864.db2.gz CEULXHSCUGZVCK-VWLOTQADSA-N 1 0 431.536 4.277 1 0 IIAFRO COc1ccccc1N1CCN([C@H](C(=O)NCc2ccc(C)cc2)c2ccc(C)cc2)CC1 ZINC000045194466 563124178 /nfs/dbraw/zinc/12/41/78/563124178.db2.gz QZUIJFHJDPKUOG-MHZLTWQESA-N 1 0 443.591 4.492 1 0 IIAFRO CC(=O)Nc1ccc(-c2cc3sc(N4CCC([NH+]5CCCCC5)CC4)nc3cn2)cn1 ZINC000045291679 563128845 /nfs/dbraw/zinc/12/88/45/563128845.db2.gz CJMZBKHNNKVAOE-UHFFFAOYSA-N 1 0 436.585 4.166 1 0 IIAFRO C[N@H+](Cc1cccc(O)c1)[C@H]1CCCN(c2cc(NC(=O)c3ccc(F)cc3)ccn2)C1 ZINC000045334347 563130948 /nfs/dbraw/zinc/13/09/48/563130948.db2.gz UELCKRDGFRNDKU-QFIPXVFZSA-N 1 0 434.515 4.279 1 0 IIAFRO O=C(NCCc1ccccc1)c1cnc(NCCC[NH+]2CCCC2)nc1Nc1ccccc1 ZINC000045356268 563132584 /nfs/dbraw/zinc/13/25/84/563132584.db2.gz MJDDNDQWSXSOPN-UHFFFAOYSA-N 1 0 444.583 4.091 1 0 IIAFRO C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2NC(=O)[C@@H]([NH3+])Cc1ccccc1 ZINC000061946595 563151253 /nfs/dbraw/zinc/15/12/53/563151253.db2.gz LOTHOCCVRCZXAI-OTFAFMGJSA-N 1 0 436.640 4.365 3 0 IIAFRO CC(C)Cn1nc(S(=O)(=O)c2cccc3ccccc32)c2cc(N3CC[NH2+]CC3)ccc21 ZINC000064447513 563153211 /nfs/dbraw/zinc/15/32/11/563153211.db2.gz JJOOPJBXZHKRLQ-UHFFFAOYSA-N 1 0 448.592 4.088 1 0 IIAFRO COC(=O)C1=C(C)N(CC2CC2)C(N(C)Cc2ccc(OC)cc2)=[NH+][C@@H]1c1ccccc1 ZINC000066129087 563159460 /nfs/dbraw/zinc/15/94/60/563159460.db2.gz HYVKRKLEEAJHGS-XMMPIXPASA-N 1 0 433.552 4.397 1 0 IIAFRO Cc1c(OC2CC[NH+](C)CC2)ccc2cc(NC(=O)c3cc4ccccc4[nH]3)c(=O)oc21 ZINC000072173096 563165103 /nfs/dbraw/zinc/16/51/03/563165103.db2.gz IYAVNIWKISYUQQ-UHFFFAOYSA-N 1 0 431.492 4.308 1 0 IIAFRO Cc1cccc(F)c1Oc1c(C(=O)N2CC[NH2+]CC2)c2cccnc2n1-c1ccccc1 ZINC000072181776 563167325 /nfs/dbraw/zinc/16/73/25/563167325.db2.gz JDCGDQRYILBLKZ-UHFFFAOYSA-N 1 0 430.483 4.311 1 0 IIAFRO Cc1c(F)cccc1Cc1c(C(=O)N2CC[NH2+]CC2)c2ncccc2n1-c1ccccc1 ZINC000072183864 563167680 /nfs/dbraw/zinc/16/76/80/563167680.db2.gz WJGPWEZOTBEYDR-UHFFFAOYSA-N 1 0 428.511 4.109 1 0 IIAFRO Cc1cc(C(=O)N2CCC([NH2+][C@H](c3ccc(C(F)(F)F)cc3)c3cccnc3)CC2)no1 ZINC000072185248 563167998 /nfs/dbraw/zinc/16/79/98/563167998.db2.gz CVMFJMKDKKBSEC-OAQYLSRUSA-N 1 0 444.457 4.381 1 0 IIAFRO CCCC[N@H+](CCCOc1ccccc1)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000084709232 563177096 /nfs/dbraw/zinc/17/70/96/563177096.db2.gz LAYOVNOCFFRMRJ-DEOSSOPVSA-N 1 0 444.526 4.015 1 0 IIAFRO O[C@H](CNc1ccccc1)C[NH+]1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000084835285 563179825 /nfs/dbraw/zinc/17/98/25/563179825.db2.gz DGLPPUKSBDCLOH-RUZDIDTESA-N 1 0 437.534 4.145 1 0 IIAFRO C[NH2+][C@@H]1CCc2ccc(CNS(=O)(=O)c3cccc(C)c3)cc2[C@@H]1Cc1ccccc1 ZINC000088260876 563180223 /nfs/dbraw/zinc/18/02/23/563180223.db2.gz SPTCBYCVSNSCNG-IZZNHLLZSA-N 1 0 434.605 4.334 1 0 IIAFRO O=c1[nH]c2ccc(OCCCC[NH+]3CCN(c4cccc(Cl)c4Cl)CC3)cc2[nH]1 ZINC000095556802 563181543 /nfs/dbraw/zinc/18/15/43/563181543.db2.gz LROJLXGQKUBROL-UHFFFAOYSA-N 1 0 435.355 4.144 1 0 IIAFRO CCOc1ccccc1C(=O)NCC1CC[NH+](CCOc2ccccc2SC)CC1 ZINC000095580145 563187175 /nfs/dbraw/zinc/18/71/75/563187175.db2.gz QFRZBMLFQKNCFQ-UHFFFAOYSA-N 1 0 428.598 4.328 1 0 IIAFRO COc1ccc2c(c1)CC[C@@H]1C2=NN(C(C)=O)[C@H]1c1ccc(OCC[NH+]2CCCC2)cc1 ZINC000096932195 563198819 /nfs/dbraw/zinc/19/88/19/563198819.db2.gz JADFRCNEVYMOAL-RSXGOPAZSA-N 1 0 433.552 4.040 1 0 IIAFRO CCC[NH+]1CCN(c2ncnc3sc(C(=O)Nc4ccc(C)c(F)c4)c(C)c32)CC1 ZINC000002931465 132259180 /nfs/dbraw/zinc/25/91/80/132259180.db2.gz VWDFXHKECLPUEU-UHFFFAOYSA-N 1 0 427.549 4.232 1 0 IIAFRO COc1cc2c(cc1OC)CC(=O)N(CCC[N@H+](C)CCCCc1cccs1)CC2 ZINC000001537168 562922545 /nfs/dbraw/zinc/92/25/45/562922545.db2.gz DGHQAFMJHUZTGE-UHFFFAOYSA-N 1 0 430.614 4.037 1 0 IIAFRO CC[NH+](CC)C1CCC([C@@H]2c3cc4c(cc3O[C@H](N3CCOCC3)[C@H]2C)OCO4)CC1 ZINC000001642014 562923512 /nfs/dbraw/zinc/92/35/12/562923512.db2.gz OHPQBXGMPNAMEP-ZHPMELPASA-N 1 0 430.589 4.086 1 0 IIAFRO O=c1oc(CC[NH+]2CCN(c3cccc(C(F)(F)F)c3)CC2)c(-c2ccc(F)cc2)o1 ZINC000001841876 562924854 /nfs/dbraw/zinc/92/48/54/562924854.db2.gz KXIFOSCAUNZMPP-UHFFFAOYSA-N 1 0 436.405 4.422 1 0 IIAFRO CC(C)c1nn2ccccc2c1S(=O)(=O)c1ccc(OCCC[NH2+]C(C)(C)C)cc1 ZINC000001889734 562925237 /nfs/dbraw/zinc/92/52/37/562925237.db2.gz SZKSPIJKBGKXQJ-UHFFFAOYSA-N 1 0 429.586 4.448 1 0 IIAFRO Cc1cc(OCc2cccc(C(N)=[NH2+])c2)cc(OS(=O)(=O)c2ccccc2Cl)c1 ZINC000002009651 562925568 /nfs/dbraw/zinc/92/55/68/562925568.db2.gz DMBCCNDGMOUHHB-UHFFFAOYSA-N 1 0 430.913 4.279 1 0 IIAFRO CCCn1c(Cc2ccc(C(N)=[NH2+])cc2)nc2cc(NS(=O)(=O)c3ccccc3)ccc21 ZINC000013473159 562988265 /nfs/dbraw/zinc/98/82/65/562988265.db2.gz WVGKVWTVHFQFDS-UHFFFAOYSA-N 1 0 447.564 4.122 1 0 IIAFRO C[N@@H+]1CCC[C@H]1Cc1c[nH]c2ccc(NS(=O)(=O)c3ccc(Br)cc3)cc12 ZINC000013607570 562997431 /nfs/dbraw/zinc/99/74/31/562997431.db2.gz IXFPVXLFUOYTCF-KRWDZBQOSA-N 1 0 448.386 4.368 1 0 IIAFRO CC[NH+](CC)CC[C@@H](c1cc(OC)c(OC)c(OC)c1)c1c(O)cc(OC)cc1OC ZINC000013661489 562999699 /nfs/dbraw/zinc/99/96/99/562999699.db2.gz JYOZREHYTXKBTQ-SFHVURJKSA-N 1 0 433.545 4.299 3 0 IIAFRO CC1(C)NC(=[NH2+])NC(=N)N1c1cccc(COc2cc(Cl)c(Cl)cc2Cl)c1 ZINC000013740738 563003136 /nfs/dbraw/zinc/00/31/36/563003136.db2.gz HLRBNCZMXWRQDR-UHFFFAOYSA-N 1 0 426.735 4.411 1 0 IIAFRO [NH3+]C1CCC(CNC(=O)[C@@H]2CCCN2C(=O)C[C@@H](c2ccccc2)C2CCCCC2)CC1 ZINC000013766193 563005680 /nfs/dbraw/zinc/00/56/80/563005680.db2.gz OAJRNWZKUQCUPI-JBSJSSKOSA-N 1 0 439.644 4.365 1 0 IIAFRO COc1cccc(OC)c1OCC[NH2+]C[C@@H]1C(=O)c2ccccc2O[C@H]1c1ccccc1 ZINC000013799479 563007572 /nfs/dbraw/zinc/00/75/72/563007572.db2.gz PUAAUDBUJSSOLX-NLFFAJNJSA-N 1 0 433.504 4.305 1 0 IIAFRO CCCCC[N@@H+]1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@]2(O)Cc1c2ccccc2[nH]c1[C@@H]3O5 ZINC000013862656 563013078 /nfs/dbraw/zinc/01/30/78/563013078.db2.gz YZUKMCNAQHMHIQ-NVSKSXHLSA-N 1 0 430.548 4.353 1 0 IIAFRO C[NH+]1CCC(COc2cccc3ncnc(Nc4c5c(ccc4Cl)OCO5)c32)CC1 ZINC000014949448 563015596 /nfs/dbraw/zinc/01/55/96/563015596.db2.gz UDVNZNDYOYKJHC-UHFFFAOYSA-N 1 0 426.904 4.476 1 0 IIAFRO COc1ccc(OCCC[N@@H+]2CCC[C@H](N3CCc4cc(OC)c(OC)cc4C3)C2)cc1 ZINC000022930486 563026336 /nfs/dbraw/zinc/02/63/36/563026336.db2.gz FGVYGZGVHUQDFG-QFIPXVFZSA-N 1 0 440.584 4.004 1 0 IIAFRO C=C1[NH2+]C(=C)C(C(=O)OC)C(c2ccc3nc4n(c3c2)C(=O)c2ccccc2-4)C1C(=O)OC ZINC000026380578 563031390 /nfs/dbraw/zinc/03/13/90/563031390.db2.gz NBSLEPZXJWLWAD-QBHDBVHESA-N 1 0 443.459 4.126 1 0 IIAFRO COc1ccc(C(F)(F)F)cc1[C@H]1COC[C@@]2(C1)OCC[NH2+][C@H]2c1ccc(F)cc1 ZINC000026566566 563033080 /nfs/dbraw/zinc/03/30/80/563033080.db2.gz FPUVUFYSZBNZLU-GQWLDOHISA-N 1 0 425.422 4.457 1 0 IIAFRO O=C1SC2(CCCC2)C(=O)N1CCCC[NH+]1CCN(c2nsc3ccccc32)CC1 ZINC000027202868 563040714 /nfs/dbraw/zinc/04/07/14/563040714.db2.gz HQMYLWJEICVODO-UHFFFAOYSA-N 1 0 444.626 4.207 1 0 IIAFRO CC[NH+](CC)CCn1nc2n(c1=O)-c1ccc(Cl)cc1C(c1ccccc1Cl)=NC2 ZINC000027329098 563041740 /nfs/dbraw/zinc/04/17/40/563041740.db2.gz CTHJBEDELRVBKQ-UHFFFAOYSA-N 1 0 444.366 4.034 1 0 IIAFRO COc1ccc([C@@H]2Sc3c(Cl)cccc3N(CC[NH+](C)C)C(=O)[C@@H]2OC(C)=O)cc1 ZINC000027746270 563046691 /nfs/dbraw/zinc/04/66/91/563046691.db2.gz YUUOBLYWHSFXIT-UXHICEINSA-N 1 0 448.972 4.022 1 0 IIAFRO COc1cc2c(cc1OC)C(C)(C)CO[C@@H]2CC[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000027895544 563048180 /nfs/dbraw/zinc/04/81/80/563048180.db2.gz YYWXYJYKZSQSNO-JOCHJYFZSA-N 1 0 428.548 4.404 1 0 IIAFRO CCc1ncnc2cc(OC)c(OC[C@H](O)C[NH2+]C(C)(C)Cc3cc4ccccc4[nH]3)cc21 ZINC000028331278 563052522 /nfs/dbraw/zinc/05/25/22/563052522.db2.gz BTCFOUOTRLPAFV-LJQANCHMSA-N 1 0 448.567 4.033 1 0 IIAFRO O=CNc1cc([C@@H](O)C[NH2+]CCc2cccc(OCCCCc3ccccc3)c2)ccc1O ZINC000028382557 563054043 /nfs/dbraw/zinc/05/40/43/563054043.db2.gz QFBJPKMEGRWYBI-MHZLTWQESA-N 1 0 448.563 4.228 1 0 IIAFRO CC(C)CC[N@@H+]1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@]2(O)Cc1c2ccccc2[nH]c1[C@H]3O5 ZINC000028522870 563056201 /nfs/dbraw/zinc/05/62/01/563056201.db2.gz BEVXSLFDRXFERL-ORZNUPDKSA-N 1 0 430.548 4.209 1 0 IIAFRO Cc1cc(C(=O)N2CCc3cc4ccnc(N5CC[NH+](C)CC5)c4cc32)c(C(F)(F)F)o1 ZINC000028528928 563057264 /nfs/dbraw/zinc/05/72/64/563057264.db2.gz HLQZOVOBNOQXGW-UHFFFAOYSA-N 1 0 444.457 4.110 1 0 IIAFRO COCC[N@H+](C)CCC[C@@]1(c2ccccc2)CC(c2cc(F)ccc2F)=NN1C(C)=O ZINC000028827240 563066693 /nfs/dbraw/zinc/06/66/93/563066693.db2.gz HLNVHFJBICUAIR-DEOSSOPVSA-N 1 0 429.511 4.175 1 0 IIAFRO Cc1ccc2c(cccc2OCC[NH+]2CCC(Cc3ccc4c(c3F)NC(=O)CO4)CC2)n1 ZINC000028887246 563068126 /nfs/dbraw/zinc/06/81/26/563068126.db2.gz SHPCYESCSNRVRW-UHFFFAOYSA-N 1 0 449.526 4.347 1 0 IIAFRO CCC[NH+](CCC)C[C@H]1CCCCN1CC(=O)N1c2ccccc2C(=O)Nc2cccnc21 ZINC000029415712 563079968 /nfs/dbraw/zinc/07/99/68/563079968.db2.gz LKNIGFDMQKJKEG-HXUWFJFHSA-N 1 0 449.599 4.289 1 0 IIAFRO COc1cccc([C@@](O)(c2cc(Br)ccc2OC)[C@@H]2CC3CC[NH+]2CC3)c1 ZINC000029489421 563081569 /nfs/dbraw/zinc/08/15/69/563081569.db2.gz YFYHBWXMQTUMJS-FCHUYYIVSA-N 1 0 432.358 4.187 1 0 IIAFRO c1ccc(Cn2c(NC3CC[NH+](CCOc4ccccc4)CC3)nc3cccnc32)cc1 ZINC000029566127 563082558 /nfs/dbraw/zinc/08/25/58/563082558.db2.gz YFXYNNOCTSSDMO-UHFFFAOYSA-N 1 0 427.552 4.435 1 0 IIAFRO O[C@](CCC[NH+]1CCN(c2ncc(F)cn2)CC1)(c1ccc(F)cc1)C1CCCCC1 ZINC000029566672 563082671 /nfs/dbraw/zinc/08/26/71/563082671.db2.gz DFJIEXYUBMAVDS-DEOSSOPVSA-N 1 0 430.543 4.125 1 0 IIAFRO COc1ccc(CNc2nc(NCc3ccc(OC)cc3)[nH+]c(NC3CCCC3)n2)cc1 ZINC000031909615 563083837 /nfs/dbraw/zinc/08/38/37/563083837.db2.gz HCHLTQUEAZUMOA-UHFFFAOYSA-N 1 0 434.544 4.468 1 0 IIAFRO Cc1ccc([C@@H]2C[C@H]3CC[C@@H]([C@@H]2C(=O)OC/C=C/I)[N@@H+]3C)cc1 ZINC000036177215 563091617 /nfs/dbraw/zinc/09/16/17/563091617.db2.gz JYVUVBBGJVSAKX-BTFBGSDSSA-N 1 0 425.310 4.053 1 0 IIAFRO O=c1c(-c2cccc(OC(F)(F)F)c2)cccn1[C@H](C[N@H+]1CC[C@H](O)C1)c1ccccc1 ZINC000036190524 563092009 /nfs/dbraw/zinc/09/20/09/563092009.db2.gz YURULKGWGZYSBI-SIKLNZKXSA-N 1 0 444.453 4.070 1 0 IIAFRO Clc1ccc(-c2nc3c(ncnc3N3C[C@H]4CC[N@H+](Cc5ccccc5)[C@H]4C3)o2)cn1 ZINC000036338423 563092937 /nfs/dbraw/zinc/09/29/37/563092937.db2.gz BEZADOVZHRCEFY-MSOLQXFVSA-N 1 0 432.915 4.044 1 0 IIAFRO COC(=O)C1=C(C)N(CC2CC2)C(N(C)Cc2ccc(OC)cc2)=[NH+][C@H]1c1ccccc1 ZINC000036381710 563093860 /nfs/dbraw/zinc/09/38/60/563093860.db2.gz HYVKRKLEEAJHGS-DEOSSOPVSA-N 1 0 433.552 4.397 1 0 IIAFRO CC(=O)N[C@H](c1ccccc1)[C@H]1CC[N@@H+](C2CCN(C(=O)c3c(C)cccc3C)CC2)C1 ZINC000040394348 563100376 /nfs/dbraw/zinc/10/03/76/563100376.db2.gz MKJHYFAQGOCSLS-JYFHCDHNSA-N 1 0 433.596 4.107 1 0 IIAFRO COc1cc2nc(N3CC[NH+](C(C)C)CC3)nc(NC3CCCCCC3)c2cc1OC ZINC000040845831 563107464 /nfs/dbraw/zinc/10/74/64/563107464.db2.gz JQYVHNNWBJLLSC-UHFFFAOYSA-N 1 0 427.593 4.312 1 0 IIAFRO COc1ccc(-c2cc(C(F)(F)F)cc3ncc(N4CC[NH+](C)CC4)nc32)cc1OC ZINC000040848295 563107770 /nfs/dbraw/zinc/10/77/70/563107770.db2.gz LYCUFKMALQREHL-UHFFFAOYSA-N 1 0 432.446 4.085 1 0 IIAFRO Cn1c(Nc2ccc(Br)cc2)[nH+]c2cc(Oc3ccnc(C(N)=O)c3)ccc21 ZINC000040895338 563110381 /nfs/dbraw/zinc/11/03/81/563110381.db2.gz NOAPEINCMDCENK-UHFFFAOYSA-N 1 0 438.285 4.366 1 0 IIAFRO CCC[N@H+](CCN1CCN(Cc2cc3ccccc3[nH]2)CC1)[C@H]1CCc2ccc(O)cc2C1 ZINC000043017401 563116921 /nfs/dbraw/zinc/11/69/21/563116921.db2.gz RPRMJDRFAFJTHY-SANMLTNESA-N 1 0 446.639 4.261 1 0 IIAFRO COc1cccc2c1O[C@H](c1ccc(OCCC[NH+]3CCCCC3)cc1)[C@H](C)S2(=O)=O ZINC000043017671 563116951 /nfs/dbraw/zinc/11/69/51/563116951.db2.gz DVRYVDLSLSFVCU-MBSDFSHPSA-N 1 0 445.581 4.246 1 0 IIAFRO C[C@@H]1CCC[N@@H+]1CCc1ccc(-c2ccc(S(=O)(=O)NCc3ccncc3)cc2)cc1 ZINC000043022820 563117303 /nfs/dbraw/zinc/11/73/03/563117303.db2.gz ZYMJMWREXWNTOA-HXUWFJFHSA-N 1 0 435.593 4.254 1 0 IIAFRO COc1ccc2c(C(=O)c3cc(OC)c(OC)c(OC)c3)cn(CC[NH+]3CCCC3)c2c1 ZINC000043120150 563118726 /nfs/dbraw/zinc/11/87/26/563118726.db2.gz RLMDQGMDYPMSEB-UHFFFAOYSA-N 1 0 438.524 4.003 1 0 IIAFRO O=C(CC1CC[NH+](Cc2ccc(-c3ccc(Cl)cc3)o2)CC1)NC[C@@H](O)C(F)(F)F ZINC000043120388 563118844 /nfs/dbraw/zinc/11/88/44/563118844.db2.gz HMBWNNQNRWCNOB-LJQANCHMSA-N 1 0 444.881 4.242 1 0 IIAFRO O=C(Nc1cccc(Cl)c1)c1cnc(N2CCN(c3cc[nH+]cc3)CC2)c(Cl)c1 ZINC000045190797 563123586 /nfs/dbraw/zinc/12/35/86/563123586.db2.gz IVFHUUHIAMUTGR-UHFFFAOYSA-N 1 0 428.323 4.362 1 0 IIAFRO [NH3+][C@H](CNc1ncc(-c2ccc3c(c2)CNC3=O)s1)Cc1ccc(C(F)(F)F)cc1 ZINC000049033704 563136068 /nfs/dbraw/zinc/13/60/68/563136068.db2.gz UFEUMFPFVBUZRR-INIZCTEOSA-N 1 0 432.471 4.054 1 0 IIAFRO [NH3+][C@H](CNc1ncc(-c2ccc3c(c2)CC(=O)N3)s1)Cc1ccc(C(F)(F)F)cc1 ZINC000049035433 563136295 /nfs/dbraw/zinc/13/62/95/563136295.db2.gz XPPKIHZJFAAJLB-INIZCTEOSA-N 1 0 432.471 4.305 1 0 in-vitro IIAFRO Nc1nc(N2CC[C@@H]([NH3+])C2)c2c(n1)C(Cc1ccccc1)(Cc1ccccc1)CCCC2 ZINC000049070597 563137711 /nfs/dbraw/zinc/13/77/11/563137711.db2.gz DRPYAQVVIVQJET-JOCHJYFZSA-N 1 0 427.596 4.046 1 0 IIAFRO Cc1c(C(=O)NCCC[NH+]2CCN(c3ccc(F)cc3)CC2)cc(-c2ccccc2)n1C ZINC000058564010 563144592 /nfs/dbraw/zinc/14/45/92/563144592.db2.gz JIUFRGXCNZAJEV-UHFFFAOYSA-N 1 0 434.559 4.082 1 0 IIAFRO CCCCN(C)C(=O)c1ccc(Nc2nc([C@@H]([NH3+])COCc3ccccc3)cs2)nc1 ZINC000061898769 563147694 /nfs/dbraw/zinc/14/76/94/563147694.db2.gz DYJZPJCQMKXZEW-IBGZPJMESA-N 1 0 439.585 4.370 3 0 IIAFRO COc1ccccc1Oc1c(C(=O)N2CC[NH2+]CC2)c2ccccc2n1-c1ccccc1 ZINC000064528337 563154769 /nfs/dbraw/zinc/15/47/69/563154769.db2.gz CHVMYTWNHJQLKQ-UHFFFAOYSA-N 1 0 427.504 4.477 1 0 IIAFRO CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)C[NH2+]C1(c2cccc(CC(C)(C)C)c2)CC1 ZINC000064528363 563154860 /nfs/dbraw/zinc/15/48/60/563154860.db2.gz HQKMGBJLQVCDTB-BJKOFHAPSA-N 1 0 444.566 4.240 1 0 IIAFRO O=c1c2cc(-c3ccccn3)oc2ccn1-c1ccc2c(cnn2CC[NH+]2CCCC2)c1 ZINC000064559697 563156064 /nfs/dbraw/zinc/15/60/64/563156064.db2.gz OAIIHIKDTQANME-UHFFFAOYSA-N 1 0 425.492 4.091 1 0 IIAFRO NC(=O)c1ccc2c(c1)CCCN2c1cc(F)c(C[NH2+]C2Cc3ccccc3C2)c(F)c1 ZINC000066251879 563159944 /nfs/dbraw/zinc/15/99/44/563159944.db2.gz HOFDLRTVYHOXTG-UHFFFAOYSA-N 1 0 433.502 4.405 1 0 IIAFRO C[C@@H](C[NH2+]C1CCC1)NC[C@H](O)c1cc(C(F)(F)F)nc2c1cccc2C(F)(F)F ZINC000072180006 563166738 /nfs/dbraw/zinc/16/67/38/563166738.db2.gz XWBMANYPQKGJFZ-ZBEGNZNMSA-N 1 0 435.412 4.426 1 0 IIAFRO CC1(C)C[C@@]2(CCC[N@@H+](C3CCN(C(=O)c4csc5ccccc45)CC3)C2)C(=O)O1 ZINC000073137813 563168704 /nfs/dbraw/zinc/16/87/04/563168704.db2.gz DZKYSNWZKZCHOU-XMMPIXPASA-N 1 0 426.582 4.314 1 0 IIAFRO O=C(CCc1ccc(F)cc1)c1cc(F)ccc1OC[C@H](O)C[NH2+]Cc1ccccc1 ZINC000073170105 563169858 /nfs/dbraw/zinc/16/98/58/563169858.db2.gz KVNRZAJHZQDHSE-JOCHJYFZSA-N 1 0 425.475 4.310 1 0 IIAFRO FC(F)(F)Oc1cccc(-n2nnc3ccc(NCC4CC[NH+](CC5CC5)CC4)nc32)c1 ZINC000073277343 563171667 /nfs/dbraw/zinc/17/16/67/563171667.db2.gz OIURYDDEAAXEAG-UHFFFAOYSA-N 1 0 446.477 4.248 1 0 IIAFRO CN(C)C(=O)[C@H](Cc1ccccc1Cl)C[NH+]1CCC2(CC1)OCCc1ccsc12 ZINC000084672546 563175704 /nfs/dbraw/zinc/17/57/04/563175704.db2.gz YWGYOBHYPGNKAP-LJQANCHMSA-N 1 0 433.017 4.212 1 0 IIAFRO CC(C)COc1ccc2cc(-c3nn(CC4CC[NH2+]CC4)c4ncnc(N)c34)ccc2c1 ZINC000084687554 563175797 /nfs/dbraw/zinc/17/57/97/563175797.db2.gz PHSBLNQTZKZQLY-UHFFFAOYSA-N 1 0 430.556 4.263 1 0 IIAFRO C[C@H]1c2nc(-c3ccc(F)cc3)c(Nc3ccc(F)c(Cl)c3)n2CCN1C(=O)C[NH3+] ZINC000084687939 563175840 /nfs/dbraw/zinc/17/58/40/563175840.db2.gz ATIDIHSQWJUBFD-LBPRGKRZSA-N 1 0 431.874 4.087 1 0 IIAFRO CCCS(=O)(=O)NCCCc1ccc2c(c1)[C@@H](Cc1ccccc1)[C@H]([NH2+]CC)CC2 ZINC000088260958 563180276 /nfs/dbraw/zinc/18/02/76/563180276.db2.gz KQCCVDFBLRKHGL-JWQCQUIFSA-N 1 0 428.642 4.199 1 0 IIAFRO CC[N@@H+]1CCC[C@H]1CNC(=O)c1ccc2c(c1)NC(=O)/C(=C/c1c(F)cccc1F)S2 ZINC000095556686 563181534 /nfs/dbraw/zinc/18/15/34/563181534.db2.gz LFXUVASFWMONBG-RANIVTSPSA-N 1 0 443.519 4.264 1 0 IIAFRO COc1cc2c(cc1OC)C(=O)[C@H](CCCCCC[NH2+][C@H]1CCCc3[nH]c(=O)ccc31)C2 ZINC000095585375 563188852 /nfs/dbraw/zinc/18/88/52/563188852.db2.gz OPBAUMOQWYRIST-UTKZUKDTSA-N 1 0 438.568 4.365 1 0 IIAFRO C[C@H]1CN(Cc2ccc(N(C)C(=O)c3ccc(Oc4ccccc4F)nc3)cc2)CC[NH2+]1 ZINC000095598490 563192145 /nfs/dbraw/zinc/19/21/45/563192145.db2.gz RJRYZPIGOPRYLH-SFHVURJKSA-N 1 0 434.515 4.083 1 0 IIAFRO O=C(Nc1ccc(F)cc1)[C@H](c1cc2ccccc2o1)N1CCN(c2cc[nH+]cc2)CC1 ZINC000095598953 563192323 /nfs/dbraw/zinc/19/23/23/563192323.db2.gz VFWDYOUUXAILAE-DEOSSOPVSA-N 1 0 430.483 4.469 3 0 IIAFRO Cc1cccc(-c2ccc([C@@H]3[C@@H]4CN(C(=O)c5cccnc5)CCCC[N@H+]4[C@@H]3CO)cc2)c1 ZINC000095874178 563194745 /nfs/dbraw/zinc/19/47/45/563194745.db2.gz ZJACNHKRKAUMGK-OYUWMTPXSA-N 1 0 441.575 4.122 1 0 IIAFRO Cc1cc(-c2cncnc2)cc2nnc(Nc3ccc(OCC[NH+]4CCCC4)cc3)nc12 ZINC000096167709 563195215 /nfs/dbraw/zinc/19/52/15/563195215.db2.gz FDTSDEMNVLXVSU-UHFFFAOYSA-N 1 0 427.512 4.008 1 0 IIAFRO O=C1C[C@H](c2c[nH]c3ccccc23)C(=O)N1CC[NH+]1CCC(c2c[nH]c3ccccc32)CC1 ZINC000096909352 563197752 /nfs/dbraw/zinc/19/77/52/563197752.db2.gz XTLXHNSZJUTART-OAQYLSRUSA-N 1 0 440.547 4.371 1 0 IIAFRO COc1ccc2c(c1)CC[C@H]1C2=NN(C(C)=O)[C@H]1c1ccc(OCC[NH+]2CCCCC2)cc1 ZINC000096935163 563199475 /nfs/dbraw/zinc/19/94/75/563199475.db2.gz CTEHHBOBZOCAIT-BDYUSTAISA-N 1 0 447.579 4.430 1 0 IIAFRO C[C@H](c1ccc(C=O)cc1)[C@H]1[C@@H]2CC[C@H]3C[C@H]4CCC5(CCCC5)[C@H]4[NH2+][C@H]3[C@@H]2[C@]2(O)CN12 ZINC000085547749 291384693 /nfs/dbraw/zinc/38/46/93/291384693.db2.gz VYRBETHWZGNGRN-MJEGUZHGSA-N 1 0 434.624 4.332 1 0 biogenic,in-vitro IIAFRO C[NH+](C)CCO/N=C/C=C/[C@H]1CC[C@]2(O)[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000003936252 562939533 /nfs/dbraw/zinc/93/95/33/562939533.db2.gz MTBSMTBFZVSBGI-DHXUBDQFSA-N 1 0 432.649 4.241 1 0 IIAFRO CC[NH+](CC)CCCN(Cc1cc2cc(OC)ccc2[nH]c1=O)C(=O)Nc1ccccc1 ZINC000004103175 562941932 /nfs/dbraw/zinc/94/19/32/562941932.db2.gz GWVSUBVRFMBBDH-UHFFFAOYSA-N 1 0 436.556 4.303 3 0 IIAFRO COCCNc1nc(C)nc2c1nc(-c1ccccc1)n2[C@H]1CC[N@H+](Cc2ccccc2)C1 ZINC000008017532 562948870 /nfs/dbraw/zinc/94/88/70/562948870.db2.gz LNTNRHUSWAHDTG-QFIPXVFZSA-N 1 0 442.567 4.307 1 0 IIAFRO O=C(NCCCC[N@@H+]1CC[C@@H]2[C@H](C1)c1cccc3c1N2CC3)C12CC3CC(CC(C3)C1)C2 ZINC000013443420 562986678 /nfs/dbraw/zinc/98/66/78/562986678.db2.gz SYGPRZVXACOFFG-NCNWNLKQSA-N 1 0 433.640 4.333 1 0 IIAFRO CSc1ccccc1C(=O)[C@@H]1CCC[N@H+](Cc2c(C)n(C)n(-c3ccccc3)c2=O)C1 ZINC000013596446 562996648 /nfs/dbraw/zinc/99/66/48/562996648.db2.gz DFKCKOFQOFLWAQ-LJQANCHMSA-N 1 0 435.593 4.301 3 0 IIAFRO COc1ccc2c(c1)N1CC[N@@H+](CCCCNC(=O)c3ccc4ccccc4c3)C[C@H]1CC2 ZINC000013643293 562998666 /nfs/dbraw/zinc/99/86/66/562998666.db2.gz FLDRISVQKHOVEE-RUZDIDTESA-N 1 0 443.591 4.495 1 0 IIAFRO COc1cc(O)c([C@H](CC[NH+]2CCCCC2)c2cc(OC)c(OC)c(OC)c2)c(OC)c1 ZINC000013661481 562999671 /nfs/dbraw/zinc/99/96/71/562999671.db2.gz ZLDAQCXGVCKEJL-LJQANCHMSA-N 1 0 445.556 4.443 3 0 IIAFRO C[NH+](C)CCOc1ccc([C@H]2Oc3cc(O)ccc3C3=C2c2ccc(O)cc2OC3)cc1 ZINC000013687318 563001249 /nfs/dbraw/zinc/00/12/49/563001249.db2.gz CYKBAWAWMFACGN-AREMUKBSSA-N 1 0 431.488 4.475 1 0 IIAFRO COc1ccc(-c2ncn3c2CN(C(=O)N2C[C@H](C)[NH+](C)[C@@H](C)C2)c2ccccc2-3)cc1 ZINC000013758974 563004854 /nfs/dbraw/zinc/00/48/54/563004854.db2.gz XYXDCNIRJCYDDL-ROUUACIJSA-N 1 0 431.540 4.012 1 0 IIAFRO Cc1cc(OCCN(C)c2cc[nH+]cc2)cc(OS(=O)(=O)c2ccccc2Cl)c1 ZINC000013779736 563006215 /nfs/dbraw/zinc/00/62/15/563006215.db2.gz MOAKYEVSWZWMBB-UHFFFAOYSA-N 1 0 432.929 4.326 1 0 IIAFRO C[N@@H+]1CCC=C(C(=O)Nc2ccc3ncnc(Nc4cccc(Br)c4)c3c2)C1 ZINC000013863680 563013371 /nfs/dbraw/zinc/01/33/71/563013371.db2.gz QHSKAAHDPBBIMT-UHFFFAOYSA-N 1 0 438.329 4.336 1 0 IIAFRO C[C@@H](c1ccc(-c2cccc(-c3noc(C4CC4)n3)c2)cc1)[C@H]([NH3+])C(=O)N1CC[C@H](F)C1 ZINC000014948258 563015548 /nfs/dbraw/zinc/01/55/48/563015548.db2.gz NZASMWDMZPCYQT-RXYZOABWSA-N 1 0 434.515 4.282 1 0 IIAFRO CC(=O)Nc1nc2c(cccc2Oc2cc(N3CC[NH+](CC(C)(C)C)CC3)ncn2)s1 ZINC000014974165 563016720 /nfs/dbraw/zinc/01/67/20/563016720.db2.gz RRSWHVMRVMJCQB-UHFFFAOYSA-N 1 0 440.573 4.005 1 0 IIAFRO Cc1ccc(C)n1CC[NH+]1CCN(CC(=O)Nc2cc(C(F)(F)F)ccc2Cl)CC1 ZINC000020103475 563023552 /nfs/dbraw/zinc/02/35/52/563023552.db2.gz FTQUMJOIKUIBIH-UHFFFAOYSA-N 1 0 442.913 4.033 3 0 IIAFRO CCCc1cc(C(=O)N2CCC([N@H+](C)CCc3ccccc3)CC2)cc2ccc(=O)[nH]c21 ZINC000026830037 563037193 /nfs/dbraw/zinc/03/71/93/563037193.db2.gz GKSJVMWSRUDZCI-UHFFFAOYSA-N 1 0 431.580 4.260 1 0 IIAFRO COc1ccc([C@@H]2Sc3cccc(Cl)c3N(CC[NH+](C)C)C(=O)[C@H]2OC(C)=O)cc1 ZINC000027736147 563046318 /nfs/dbraw/zinc/04/63/18/563046318.db2.gz CSLXDFVDKIVIGJ-SFTDATJTSA-N 1 0 448.972 4.022 1 0 IIAFRO CC(=O)O[C@H]1C(=O)N(CC[NH+](C)C)c2ccc(Cl)cc2S[C@H]1c1ccc(C)cc1 ZINC000027740274 563046487 /nfs/dbraw/zinc/04/64/87/563046487.db2.gz DDYPXZJCQYENBB-RTWAWAEBSA-N 1 0 432.973 4.322 1 0 IIAFRO C[C@@H]([C@H](c1ccc2cc(OCc3cccc(C(N)=O)c3)ccc2c1)n1ccnc1)[NH+](C)C ZINC000028344452 563052956 /nfs/dbraw/zinc/05/29/56/563052956.db2.gz GNOBXZHCXJWOKL-AVRWGWEMSA-N 1 0 428.536 4.254 1 0 IIAFRO COc1cc2c(cc1OC)S[C@H](C(=O)CCc1cc[n+](Cc3ccsc3)cc1)C2 ZINC000028398063 563054712 /nfs/dbraw/zinc/05/47/12/563054712.db2.gz VSTZXOFXIHXLHI-QHCPKHFHSA-N 1 0 426.583 4.320 1 0 IIAFRO COc1ccc(N2Cc3c(c4cc(F)ccc4n3C)C2=O)cc1OCC[NH+]1CCCCC1 ZINC000028818830 563065053 /nfs/dbraw/zinc/06/50/53/563065053.db2.gz HZJBOQLHZGNORN-UHFFFAOYSA-N 1 0 437.515 4.351 1 0 IIAFRO COc1ccccc1CCN(C(=O)c1ccc(OCc2ccccc2)cc1)[C@@H]1CC[NH2+]C1 ZINC000028823617 563065943 /nfs/dbraw/zinc/06/59/43/563065943.db2.gz HANVMPYHKVVYQL-XMMPIXPASA-N 1 0 430.548 4.321 1 0 IIAFRO Cc1ccc2c(cccc2OCC[NH+]2CCC(Cc3cc4c(cc3F)OCC(=O)N4)CC2)n1 ZINC000028887251 563068131 /nfs/dbraw/zinc/06/81/31/563068131.db2.gz XJPPJJAODBUHAJ-UHFFFAOYSA-N 1 0 449.526 4.347 1 0 IIAFRO COCCCNc1nccc(-c2c(-c3ccc(F)cc3)nc3cc(C[NH+](C)C)ccn32)n1 ZINC000028963534 563070887 /nfs/dbraw/zinc/07/08/87/563070887.db2.gz XZIFPNGYBYCPEQ-UHFFFAOYSA-N 1 0 434.519 4.107 1 0 IIAFRO COc1ccc(Nc2ccc3c(c2)C(=CNc2ccc(C[NH+](C)C)cc2)C(=O)NC3=O)cc1 ZINC000029048377 563072830 /nfs/dbraw/zinc/07/28/30/563072830.db2.gz DRCXPFUZXWNWPD-IWIPYMOSSA-N 1 0 442.519 4.223 1 0 IIAFRO CC[N@@H+]1CCC[C@@H](Nc2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)C1 ZINC000029568256 563082813 /nfs/dbraw/zinc/08/28/13/563082813.db2.gz PWUCKHFRYSYFNL-SSDOTTSWSA-N 1 0 442.005 4.421 1 0 IIAFRO Cc1nc2c(nc(-c3ccccc3)n2CCC[NH+]2CCOCC2)c(NC2CCCCC2)n1 ZINC000034121908 563085625 /nfs/dbraw/zinc/08/56/25/563085625.db2.gz HYWCJIQPOAEWLG-UHFFFAOYSA-N 1 0 434.588 4.269 1 0 IIAFRO NC(=O)c1ccc(F)c2c1C[C@@H]([N@H+](CCCc1c[nH]c3ccc(F)cc13)CC1CC1)CO2 ZINC000034801030 563087328 /nfs/dbraw/zinc/08/73/28/563087328.db2.gz MFXLHBQIIUCFFZ-GOSISDBHSA-N 1 0 439.506 4.193 1 0 IIAFRO CCCC[N@H+](Cc1cccc(Cl)c1)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000040406624 563101368 /nfs/dbraw/zinc/10/13/68/563101368.db2.gz LFZSLJJHJDVWCW-JOCHJYFZSA-N 1 0 434.918 4.400 1 0 IIAFRO COc1ccc(C(=O)c2ccc(CN(CC[NH+](C)C)Cc3ccccc3)cc2)cc1OC ZINC000040424219 563102874 /nfs/dbraw/zinc/10/28/74/563102874.db2.gz ZJYMHWZZRSPNMH-UHFFFAOYSA-N 1 0 432.564 4.499 1 0 IIAFRO CCCC[N@H+](Cc1ccc(CC)cc1)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000040918612 563111875 /nfs/dbraw/zinc/11/18/75/563111875.db2.gz DMOLXTDVULATNN-DEOSSOPVSA-N 1 0 428.527 4.309 1 0 IIAFRO Cc1ccc2c(cccc2N2CC[NH+](CCCCc3ccc4c(c3)NC(=O)CO4)CC2)n1 ZINC000040939235 563113236 /nfs/dbraw/zinc/11/32/36/563113236.db2.gz SUOVQWNJZQBPSQ-UHFFFAOYSA-N 1 0 430.552 4.019 1 0 IIAFRO CC(=O)n1c(C(=O)N2CCC(F)(F)CC2)cc2cc(OC3CC[NH+](C(C)C)CC3)ccc21 ZINC000040952526 563114185 /nfs/dbraw/zinc/11/41/85/563114185.db2.gz YQJFPHXEYANWMY-UHFFFAOYSA-N 1 0 447.526 4.424 1 0 IIAFRO Cc1cc(C(=O)Nc2ccc3c(c2)CCN3[C@H]2CC[N@H+](Cc3cccc(F)c3F)C2)no1 ZINC000045188796 563123103 /nfs/dbraw/zinc/12/31/03/563123103.db2.gz CVYXKRZNBJASOM-IBGZPJMESA-N 1 0 438.478 4.151 1 0 IIAFRO CN1CCC([NH2+]Cc2ccc(-c3cccc(S(=O)(=O)NCc4ccccc4)c3)cc2)CC1 ZINC000045193046 563123959 /nfs/dbraw/zinc/12/39/59/563123959.db2.gz OUQSYPCQGAIRNA-UHFFFAOYSA-N 1 0 449.620 4.016 1 0 IIAFRO O=C(NC1CCC([NH+]2CCC(O)(c3ccc(F)cc3)CC2)CC1)c1cc2ccccc2[nH]1 ZINC000045227640 563125605 /nfs/dbraw/zinc/12/56/05/563125605.db2.gz UHFYMUOCZFJMJI-UHFFFAOYSA-N 1 0 435.543 4.332 1 0 IIAFRO CCc1oc(SCc2cc(N3CCOCC3)cc(NCc3cccc(C)n3)[nH+]2)nc1C ZINC000045245735 563126592 /nfs/dbraw/zinc/12/65/92/563126592.db2.gz XAUFBOQQWCVTCF-UHFFFAOYSA-N 1 0 439.585 4.385 1 0 IIAFRO Cc1cccc2[nH]c(-c3cccc(-c4ccc(C[NH+]5CCN(CCO)CC5)cc4)c3)nc21 ZINC000045303210 563129685 /nfs/dbraw/zinc/12/96/85/563129685.db2.gz GLSBIFBWLLAFIT-UHFFFAOYSA-N 1 0 426.564 4.315 1 0 IIAFRO Fc1ccc([C@H]2[NH+]=C(N3CCN(c4ccccn4)CC3)NC3=C2CCc2ccccc23)cc1 ZINC000045302971 563129694 /nfs/dbraw/zinc/12/96/94/563129694.db2.gz WGCPWIKTQUMQID-RUZDIDTESA-N 1 0 439.538 4.401 1 0 IIAFRO O=C(Nc1cc2cc[nH]c(=O)c2cc1Cl)[C@H]1C[NH2+]C[C@@H]1c1ccc(Cl)cc1Cl ZINC000049109441 563138168 /nfs/dbraw/zinc/13/81/68/563138168.db2.gz NXWWCIVBMGLEIM-CABCVRRESA-N 1 0 436.726 4.430 1 0 IIAFRO CC[NH+](CC)CCN(C(=O)c1ccc(NS(C)(=O)=O)cc1)c1cccc2ccccc21 ZINC000049916493 563140755 /nfs/dbraw/zinc/14/07/55/563140755.db2.gz CIZDAIPOMPLIPZ-UHFFFAOYSA-N 1 0 439.581 4.200 1 0 IIAFRO CCCc1nc(-c2ccccc2)c(C[NH2+]CCN2CCN(c3cccc(OC)c3)CC2)o1 ZINC000053243691 563141492 /nfs/dbraw/zinc/14/14/92/563141492.db2.gz FQXJXUUWCOUHJP-UHFFFAOYSA-N 1 0 434.584 4.215 1 0 IIAFRO CCC[N@H+](C)CCN1c2ccc(Cl)cc2S[C@@H](c2ccc(OC)cc2)[C@@H](O)C1=O ZINC000058634968 563145906 /nfs/dbraw/zinc/14/59/06/563145906.db2.gz QSAXWKNSMSMNNH-RTWAWAEBSA-N 1 0 434.989 4.231 1 0 IIAFRO CC(C)c1ccc([C@@H](c2nnnn2Cc2ccccc2)N2CCC[N@@H+](C3CCC3)CC2)cc1 ZINC000062225083 563152206 /nfs/dbraw/zinc/15/22/06/563152206.db2.gz FVQLJCRDLNBHPQ-SANMLTNESA-N 1 0 444.627 4.494 1 0 IIAFRO CC[NH+](CC)CCN1CCCCc2[nH]c(/C=C3\C(=O)Nc4ccc(F)cc43)c(C)c2C1=O ZINC000064436261 563152954 /nfs/dbraw/zinc/15/29/54/563152954.db2.gz BMWHAGVKNLRXNW-CYVLTUHYSA-N 1 0 438.547 4.075 1 0 IIAFRO Oc1ccc2c(c1)[C@]13CC[N@@H+](CC4CCC4)[C@H](C2)[C@]1(O)Cc1cc2ccccc2nc1C3 ZINC000064528230 563154758 /nfs/dbraw/zinc/15/47/58/563154758.db2.gz XTQJMKKUNXFEFW-JCYYIGJDSA-N 1 0 426.560 4.139 1 0 IIAFRO Cc1ccc2c(cccc2N2CC[NH+](CCc3c(C)ccc4c3CCC(=O)N4C)CC2)n1 ZINC000064560425 563156338 /nfs/dbraw/zinc/15/63/38/563156338.db2.gz PDLXDQOODGXTSQ-UHFFFAOYSA-N 1 0 428.580 4.125 1 0 IIAFRO Cc1cnc2c(c1)n(-c1ccccc1)c(Cc1cccc(F)c1C)c2C(=O)N1CC[NH2+]CC1 ZINC000072181790 563167340 /nfs/dbraw/zinc/16/73/40/563167340.db2.gz AZANXEBSVGOALY-UHFFFAOYSA-N 1 0 442.538 4.418 1 0 IIAFRO C[C@H](CN1CCCC1)[NH2+]C[C@@H](O)c1cc(C(F)(F)F)nc2c1cccc2C(F)(F)F ZINC000072182210 563167406 /nfs/dbraw/zinc/16/74/06/563167406.db2.gz GPJLRDHKCWINTI-MLGOLLRUSA-N 1 0 435.412 4.380 1 0 IIAFRO C[C@@H](CN1CCCC1)[NH2+]C[C@@H](O)c1cc(C(F)(F)F)nc2c1cccc2C(F)(F)F ZINC000072182209 563167437 /nfs/dbraw/zinc/16/74/37/563167437.db2.gz GPJLRDHKCWINTI-BLLLJJGKSA-N 1 0 435.412 4.380 1 0 IIAFRO O=C(CCc1ccc(F)cc1)c1cc(F)ccc1OC[C@@H](O)C[NH2+]Cc1ccccc1 ZINC000073170104 563169854 /nfs/dbraw/zinc/16/98/54/563169854.db2.gz KVNRZAJHZQDHSE-QFIPXVFZSA-N 1 0 425.475 4.310 1 0 IIAFRO C[C@@H]1CC[C@@H](N2CC[C@@]3(C2)CN(C(=O)c2cc4ccc(F)cc4[nH]2)c2ccccc23)C[NH2+]1 ZINC000073219256 563170440 /nfs/dbraw/zinc/17/04/40/563170440.db2.gz MYPHZBOANNRFAS-AGTLBBOYSA-N 1 0 432.543 4.051 1 0 IIAFRO O=C1Cc2c(cccc2N2CC[NH+](CC[C@@H]3CCc4[nH]c5ccc(F)cc5c4C3)CC2)N1 ZINC000084725293 563178108 /nfs/dbraw/zinc/17/81/08/563178108.db2.gz JKXXYZQCPDWCDR-KRWDZBQOSA-N 1 0 432.543 4.119 1 0 IIAFRO Clc1ccc(OCc2noc(C[C@H]3CC[N@H+](CCOCc4ccccc4)C3)n2)cc1 ZINC000084740331 563178981 /nfs/dbraw/zinc/17/89/81/563178981.db2.gz AYUAXSWLGLROIF-LJQANCHMSA-N 1 0 427.932 4.383 1 0 IIAFRO C[NH2+][C@H]1CCc2ccc(CNS(=O)(=O)c3cccc(C)c3)cc2[C@H]1Cc1ccccc1 ZINC000088260879 563180231 /nfs/dbraw/zinc/18/02/31/563180231.db2.gz SPTCBYCVSNSCNG-FTJBHMTQSA-N 1 0 434.605 4.334 1 0 IIAFRO C[NH2+][C@H]1CCc2ccc(CNS(=O)(=O)c3cccc(C)c3)cc2[C@@H]1Cc1ccccc1 ZINC000088260878 563180248 /nfs/dbraw/zinc/18/02/48/563180248.db2.gz SPTCBYCVSNSCNG-UIOOFZCWSA-N 1 0 434.605 4.334 1 0 IIAFRO CCCS(=O)(=O)N1CC(c2ccc3c(c2)[C@H](Cc2cccc(Cl)c2)[C@H]([NH3+])CC3)C1 ZINC000088261130 563180412 /nfs/dbraw/zinc/18/04/12/563180412.db2.gz DPMPBUSBSLJNJI-XZOQPEGZSA-N 1 0 433.017 4.079 1 0 IIAFRO CC[N@@H+]1CCC[C@H]1CNC(=O)c1ccc2c(c1)NC(=O)/C(=C/c1cccc(F)c1)S2 ZINC000095557584 563181722 /nfs/dbraw/zinc/18/17/22/563181722.db2.gz SNWYWCATTRKMFA-UMUMUWHJSA-N 1 0 425.529 4.125 1 0 IIAFRO COc1ccccc1OCC[NH2+]C[C@H](O)COc1ccc2c(c1)[nH]c1c2cc(F)cc1F ZINC000096939556 563200039 /nfs/dbraw/zinc/20/00/39/563200039.db2.gz FUBQCZSSJFFDLR-INIZCTEOSA-N 1 0 442.462 4.016 1 0 IIAFRO COc1ccccc1N1CC[NH+](CCCCNC(=O)c2ccc3ccccc3c2OC)CC1 ZINC000003917120 562939270 /nfs/dbraw/zinc/93/92/70/562939270.db2.gz PSCQXXNRUIIBSW-UHFFFAOYSA-N 1 0 447.579 4.189 1 0 IIAFRO CCC[N@@H+]1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@]2(OCCCc1ccccc1)CCC(=O)[C@@H]3O5 ZINC000003991148 562940491 /nfs/dbraw/zinc/94/04/91/562940491.db2.gz SFSHJEFDHGWFLD-HBMTYJCASA-N 1 0 447.575 4.183 1 0 IIAFRO CN(Cc1ccc(S(=O)(=O)c2ccc(O)cc2)cc1)c1ccc2c3c(cccc31)C(=[NH2+])N2 ZINC000013450183 562987217 /nfs/dbraw/zinc/98/72/17/562987217.db2.gz QUTRWPWPKMTWOV-UHFFFAOYSA-N 1 0 443.528 4.365 1 0 IIAFRO Cc1c(F)c(Oc2cccc(C(N)=[NH2+])c2)nc(Oc2cccc([S@](=O)N(C)C)c2)c1F ZINC000013474008 562988606 /nfs/dbraw/zinc/98/86/06/562988606.db2.gz NURLQPHIVLDBNM-WJOKGBTCSA-N 1 0 446.479 4.121 1 0 IIAFRO O[C@H](CC[NH+]1CCN(c2cccc3c2OCCCO3)CC1)c1csc2ccc(F)cc21 ZINC000013491153 562990374 /nfs/dbraw/zinc/99/03/74/562990374.db2.gz RVCCCACLJWVHEM-OAQYLSRUSA-N 1 0 442.556 4.447 1 0 IIAFRO COc1cccc(OC)c1OCC[NH2+]C[C@@H]1CO[C@H](C(c2ccccc2)c2ccccc2)O1 ZINC000013517486 562991126 /nfs/dbraw/zinc/99/11/26/562991126.db2.gz MPNXRNLTIOOSKE-AMGIVPHBSA-N 1 0 449.547 4.246 1 0 IIAFRO O=C(N1CCC(CC[NH+]2CCCCC2)CC1)[C@](O)(c1ccccc1)[C@@H]1CCC(F)(F)C1 ZINC000013534292 562992227 /nfs/dbraw/zinc/99/22/27/562992227.db2.gz BXSCQQSXYILOPY-RDGATRHJSA-N 1 0 434.571 4.424 1 0 IIAFRO Cc1ccc(Cl)c(Nc2ccnc(Nc3ccc(OC[C@H](O)C[NH+](C)C)cc3)n2)c1 ZINC000013538023 562992513 /nfs/dbraw/zinc/99/25/13/562992513.db2.gz CRSRQGVEEUYTNA-QGZVFWFLSA-N 1 0 427.936 4.227 1 0 IIAFRO C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)CC(=O)NCCCCCC[NH3+] ZINC000013604390 562997133 /nfs/dbraw/zinc/99/71/33/562997133.db2.gz RXAFJWIZUJBWDA-YWBWYGPRSA-N 1 0 428.617 4.005 1 0 IIAFRO COc1cccc2c1CC[C@@H]1C[N@H+](CCCCNC(=O)c3ccc4ccccc4c3)CCN21 ZINC000013643282 562998483 /nfs/dbraw/zinc/99/84/83/562998483.db2.gz DZPKRGYYFQWIFE-XMMPIXPASA-N 1 0 443.591 4.495 1 0 IIAFRO C[C@@H]1SC2(CCCC2)C(=O)N1CCCC[NH+]1CCN(c2nsc3ccccc32)CC1 ZINC000013759398 563004775 /nfs/dbraw/zinc/00/47/75/563004775.db2.gz PAUMQFJGPJRGAD-SFHVURJKSA-N 1 0 444.670 4.433 1 0 IIAFRO C[C@H]1SC2(CCCC2)C(=O)N1CCCC[NH+]1CCN(c2nsc3ccccc32)CC1 ZINC000013759401 563004814 /nfs/dbraw/zinc/00/48/14/563004814.db2.gz PAUMQFJGPJRGAD-GOSISDBHSA-N 1 0 444.670 4.433 1 0 IIAFRO CC[NH+](CC)CCOc1ccc(Nc2ncc3cc(-c4ccccc4)c(=O)n(C)c3n2)cc1 ZINC000013781715 563006733 /nfs/dbraw/zinc/00/67/33/563006733.db2.gz XGUIEYMNFRMLPV-UHFFFAOYSA-N 1 0 443.551 4.460 1 0 IIAFRO O=C(Cc1ccc(F)cc1)NCC[NH2+]CCOC(c1ccc(F)cc1)c1ccc(F)cc1 ZINC000013800383 563007731 /nfs/dbraw/zinc/00/77/31/563007731.db2.gz AWHFBFFVXKIBQI-UHFFFAOYSA-N 1 0 442.481 4.158 1 0 IIAFRO O=C(NC1CC[NH+](Cc2cccc(F)c2)CC1)[C@](O)(c1ccccc1)[C@@H]1CCC(F)(F)C1 ZINC000013835849 563012254 /nfs/dbraw/zinc/01/22/54/563012254.db2.gz HYOWZAANPMTHNJ-NLFFAJNJSA-N 1 0 446.513 4.230 1 0 IIAFRO Nc1cc2[nH]nc(Cl)c2cc1-c1cncc(OC[C@@H]([NH3+])Cc2c[nH]c3ccccc23)c1 ZINC000014962172 563016190 /nfs/dbraw/zinc/01/61/90/563016190.db2.gz HOFYBOPHRAHNMK-HNNXBMFYSA-N 1 0 432.915 4.291 1 0 IIAFRO COCCOc1cccc(C[N@@H+]2CC[C@@H](c3cc4nc(C)cc(C(F)(F)F)n4n3)C2)c1 ZINC000019117129 563022330 /nfs/dbraw/zinc/02/23/30/563022330.db2.gz USOWJBGHEKSPOO-QGZVFWFLSA-N 1 0 434.462 4.071 1 0 IIAFRO C[NH+](C)CCCOc1cc(C(=O)Nc2ccc3ccccc3n2)n(Cc2ccccc2)n1 ZINC000026029318 563028797 /nfs/dbraw/zinc/02/87/97/563028797.db2.gz YCNQUDMJOTUMGG-UHFFFAOYSA-N 1 0 429.524 4.062 1 0 IIAFRO [NH3+]CCNC(=O)c1cc(-c2c[nH]c3ccc(Br)cc32)nc2ccc(Cl)cc21 ZINC000026579145 563034094 /nfs/dbraw/zinc/03/40/94/563034094.db2.gz IWVLDAIOQSFJJC-UHFFFAOYSA-N 1 0 443.732 4.488 1 0 IIAFRO O=C(CSC[C@@H]1CCC[N@@H+]2CCCC[C@@H]12)N1c2ccccc2C(=O)Nc2cccnc21 ZINC000026821905 563036916 /nfs/dbraw/zinc/03/69/16/563036916.db2.gz RHVNICICUIGDJK-PXNSSMCTSA-N 1 0 436.581 4.310 1 0 IIAFRO CCC(=O)Nc1ccc(C(=O)N2CCC([N@H+](C)CCc3ccccc3)CC2)c(Cl)c1 ZINC000026825485 563036994 /nfs/dbraw/zinc/03/69/94/563036994.db2.gz QEZPLFDSUIFNII-UHFFFAOYSA-N 1 0 427.976 4.468 1 0 IIAFRO CCN(C(=O)[C@H](C)C1(O)CC[NH+](CCc2ccccc2Cl)CC1)c1ccccc1OC ZINC000027554657 563043628 /nfs/dbraw/zinc/04/36/28/563043628.db2.gz FECMDMDBHDAUII-IBGZPJMESA-N 1 0 445.003 4.407 1 0 IIAFRO COc1cc(/C=C\c2ccc(OC)c(NC(=O)[C@H]([NH3+])Cc3ccccc3)c2)cc2c1OCO2 ZINC000027563063 563044343 /nfs/dbraw/zinc/04/43/43/563044343.db2.gz YZAVTYZJEWCRAJ-ZTBDEIDFSA-N 1 0 446.503 4.111 1 0 IIAFRO CCOc1cc2oc(=O)c3c(c2cc1OCC)CCN(CC[NH+]1CC2CCC(CC2)C1)C3 ZINC000027756310 563046831 /nfs/dbraw/zinc/04/68/31/563046831.db2.gz NOHZFZNUFORBBF-UHFFFAOYSA-N 1 0 440.584 4.071 1 0 IIAFRO COc1ccc(C(=O)NN2CC=C(c3ccc4[nH]cc(CC[NH+]5CCCC5)c4c3)CC2)cc1 ZINC000027847264 563047297 /nfs/dbraw/zinc/04/72/97/563047297.db2.gz HYOHETVKJJKFAY-UHFFFAOYSA-N 1 0 444.579 4.249 1 0 IIAFRO O=C(CSc1nc2ccccc2s1)NC[C@@H]1CCC[N@H+](CCc2ccccc2)C1 ZINC000028236264 563052010 /nfs/dbraw/zinc/05/20/10/563052010.db2.gz ZAZBLOZABONPKQ-IBGZPJMESA-N 1 0 425.623 4.459 1 0 IIAFRO CC[NH2+]Cc1cncc(-c2cnc3n[nH]c(-c4nc5c(cccc5COC)[nH]4)c3c2)c1C ZINC000028950101 563069549 /nfs/dbraw/zinc/06/95/49/563069549.db2.gz CPKRSUOVRJCBQP-UHFFFAOYSA-N 1 0 427.512 4.128 1 0 IIAFRO CC(C)C(=O)N[C@H]1CCc2ccc(CC[NH+]3CCN(c4nsc5ccccc54)CC3)cc21 ZINC000029038609 563071838 /nfs/dbraw/zinc/07/18/38/563071838.db2.gz NDCFZCPGTKKFMD-QHCPKHFHSA-N 1 0 448.636 4.421 1 0 IIAFRO C[N@@H+]1[C@@H]2CC[C@H]1[C@@H](C(=O)OCCc1ccc(Cl)cc1)[C@@H](OC(=O)c1ccccc1)C2 ZINC000029205060 563076432 /nfs/dbraw/zinc/07/64/32/563076432.db2.gz YABFYZFAQGOUQI-CLAROIROSA-N 1 0 427.928 4.134 1 0 IIAFRO COc1ccc([C@](O)(c2cc(Br)ccc2OC)[C@@H]2CC3CC[NH+]2CC3)cc1 ZINC000029489360 563081509 /nfs/dbraw/zinc/08/15/09/563081509.db2.gz SEUWOKOSLCVQIM-VXKWHMMOSA-N 1 0 432.358 4.187 1 0 IIAFRO O=C1CCc2ccc(OCCCC[NH+]3CCN(c4cccc5cccc(F)c54)CC3)nc2N1 ZINC000035971574 563090634 /nfs/dbraw/zinc/09/06/34/563090634.db2.gz PNRXQZLTVQCRMF-UHFFFAOYSA-N 1 0 448.542 4.240 1 0 IIAFRO CN(C)CC[NH2+][C@H](CNC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1 ZINC000040566873 563104986 /nfs/dbraw/zinc/10/49/86/563104986.db2.gz YPCQIVRCIHARGF-GOSISDBHSA-N 1 0 447.423 4.347 1 0 IIAFRO COc1cc2ncc(C(N)=O)c(Nc3cccc(Cl)c3Cl)c2cc1NCC[NH+](C)C ZINC000040845762 563107389 /nfs/dbraw/zinc/10/73/89/563107389.db2.gz LYTSYCHITOYPQD-UHFFFAOYSA-N 1 0 448.354 4.366 1 0 IIAFRO COC1CCN(S(=O)(=O)c2ccc(-c3ccc(CC[N@@H+]4CCC[C@H]4C)cc3)cc2)CC1 ZINC000043018079 563116909 /nfs/dbraw/zinc/11/69/09/563116909.db2.gz FTYXCZDQFVLWBA-HXUWFJFHSA-N 1 0 442.625 4.180 1 0 IIAFRO Cc1nc(SCc2cc(N3CCOCC3)cc(NCc3cccc(CF)n3)[nH+]2)oc1C ZINC000045254340 563127008 /nfs/dbraw/zinc/12/70/08/563127008.db2.gz FXDZZEKPDZMINU-UHFFFAOYSA-N 1 0 443.548 4.292 1 0 IIAFRO CCC[N@H+](CCN1CCN(c2nccc3ccccc32)CC1)[C@@H]1CCc2ccc(O)cc2C1 ZINC000045260878 563127758 /nfs/dbraw/zinc/12/77/58/563127758.db2.gz LSHBKBMJDZRGEU-RUZDIDTESA-N 1 0 444.623 4.332 1 0 IIAFRO O=C1NCc2ccc3c(c21)C[C@H]([N@H+](CCCc1c[nH]c2ccc(F)cc12)CC1CC1)CO3 ZINC000045375127 563133711 /nfs/dbraw/zinc/13/37/11/563133711.db2.gz YJQYGQPSFWVGBA-FQEVSTJZSA-N 1 0 433.527 4.199 1 0 IIAFRO C[C@H]1C[N@H+](CC[C@H](O)c2csc3ccc(F)cc23)CCN1c1cccc2c1OCO2 ZINC000049114018 563138661 /nfs/dbraw/zinc/13/86/61/563138661.db2.gz CUMQLDOZEJSPSW-YWZLYKJASA-N 1 0 428.529 4.403 1 0 IIAFRO C[C@H]1CCC[N@@H+]1[C@@H]1CCN(c2ccc(NC(=O)N3CCN(c4ccccc4)CC3)cc2)C1 ZINC000059260774 563146482 /nfs/dbraw/zinc/14/64/82/563146482.db2.gz OSBYOAIKJPMFDA-SQJMNOBHSA-N 1 0 433.600 4.104 1 0 IIAFRO Cc1ccc([C@@H](NC(=O)C2CC[NH+](CCOc3ccccc3)CC2)c2ccccn2)cc1 ZINC000061902736 563147855 /nfs/dbraw/zinc/14/78/55/563147855.db2.gz RHCWEOLUJZLMSD-AREMUKBSSA-N 1 0 429.564 4.387 3 0 IIAFRO c1cc2cc([C@H](c3nnnn3Cc3ccccc3)N3CCC[N@@H+](C4CCC4)CC3)ccc2o1 ZINC000062225060 563152170 /nfs/dbraw/zinc/15/21/70/563152170.db2.gz HUDWMNWXZIMODJ-RUZDIDTESA-N 1 0 442.567 4.117 1 0 IIAFRO O=C(c1ccno1)N1CCC([NH2+][C@H](c2ccc(C(F)(F)F)cc2)c2cccnc2)CC1 ZINC000072102255 563162847 /nfs/dbraw/zinc/16/28/47/563162847.db2.gz YJGOFSXULJRCND-HXUWFJFHSA-N 1 0 430.430 4.072 1 0 IIAFRO Cc1cc(C(=O)N2CCC([NH2+][C@H](c3ccc(C(F)(F)F)cc3)c3cccnc3)CC2)on1 ZINC000072184937 563168002 /nfs/dbraw/zinc/16/80/02/563168002.db2.gz FPBNSQACIXISSP-OAQYLSRUSA-N 1 0 444.457 4.381 1 0 IIAFRO Cc1nocc1C(=O)N1CCC([NH2+][C@@H](c2ccc(C(F)(F)F)cc2)c2cccnc2)CC1 ZINC000072185547 563168093 /nfs/dbraw/zinc/16/80/93/563168093.db2.gz WIYGXCOAMOORCS-NRFANRHFSA-N 1 0 444.457 4.381 1 0 IIAFRO c1cc2c(NCC[NH2+]CCNc3nc4ccccc4n4cccc34)nc3ccccc3n2c1 ZINC000084711005 563177477 /nfs/dbraw/zinc/17/74/77/563177477.db2.gz YQEHTJNWHUTKFM-UHFFFAOYSA-N 1 0 435.535 4.402 1 0 IIAFRO CC[NH2+][C@@H]1CCc2ccc(CCCNS(=O)(=O)CC3CC3)cc2[C@@H]1Cc1ccccc1 ZINC000088260961 563180301 /nfs/dbraw/zinc/18/03/01/563180301.db2.gz FAYUCAHTDVXZKE-IZZNHLLZSA-N 1 0 440.653 4.199 1 0 IIAFRO CC[N@@H+]1CCC[C@@H]1CNC(=O)c1ccc2c(c1)NC(=O)/C(=C/c1cccc(F)c1F)S2 ZINC000095555810 563181400 /nfs/dbraw/zinc/18/14/00/563181400.db2.gz MIKXUARWWNWLNR-SDLDRHLBSA-N 1 0 443.519 4.264 1 0 IIAFRO COc1ccc(C(=O)OCCCCCCC[NH2+][C@H]2CCCc3[nH]c(=O)ccc32)cc1OC ZINC000095583751 563188417 /nfs/dbraw/zinc/18/84/17/563188417.db2.gz XOXTXJAJWZWYKE-FQEVSTJZSA-N 1 0 442.556 4.167 1 0 IIAFRO C[C@H]1CC[C@@]2(C)[N@H+](C1)C[C@H]1[C@@H]3C[C@H]4[C@@H](CC(=O)[C@H]5C[C@@H](O)CC[C@]45C)[C@@H]3CC[C@@H]1[C@]2(C)O ZINC000085648664 291384674 /nfs/dbraw/zinc/38/46/74/291384674.db2.gz WAFHFVWZCJNBKL-KXFUEVFESA-N 1 0 443.672 4.276 1 0 biogenic,in-vitro IIAFRO CC[C@@H](C)[N@H+](C)Cc1cccc(C2(O)CCN(S(=O)(=O)c3ccc(F)c(C)c3)CC2)c1 ZINC000008828497 562964560 /nfs/dbraw/zinc/96/45/60/562964560.db2.gz WHPFGYKPRHEFSL-LJQANCHMSA-N 1 0 448.604 4.037 3 0 IIAFRO COC[C@H]1CCCCN1C(=O)c1ccc(OC2CC[NH+](CCc3ccccc3)CC2)cc1 ZINC000012580429 562982790 /nfs/dbraw/zinc/98/27/90/562982790.db2.gz AJSDZNJKRRYSJR-XMMPIXPASA-N 1 0 436.596 4.414 3 0 IIAFRO NC(=O)c1ccc2c3c1CCC[C@@]3(CCCC[N@H+]1CC=C(c3ccccc3)CC1)C(=O)N2 ZINC000013473721 562988400 /nfs/dbraw/zinc/98/84/00/562988400.db2.gz IXXLKQZULGARNF-HHHXNRCGSA-N 1 0 429.564 4.271 1 0 IIAFRO O=c1c(-c2cccc(OC(F)(F)F)c2)cccn1[C@@H](C[N@H+]1CC[C@@H](O)C1)c1ccccc1 ZINC000013488475 562989723 /nfs/dbraw/zinc/98/97/23/562989723.db2.gz YURULKGWGZYSBI-KNQAVFIVSA-N 1 0 444.453 4.070 1 0 IIAFRO CC(C)Nc1ccc(-c2cccc(N)c2)c(CC(=O)NCc2ccc(C(N)=[NH2+])cc2)c1F ZINC000013527431 562991820 /nfs/dbraw/zinc/99/18/20/562991820.db2.gz UIFFGJRELUIVDZ-UHFFFAOYSA-N 1 0 433.531 4.038 1 0 IIAFRO Cc1ccc(Cl)c(Nc2cc(Nc3ccc(OC[C@H](O)C[NH+](C)C)cc3)ncn2)c1 ZINC000013538040 562992589 /nfs/dbraw/zinc/99/25/89/562992589.db2.gz UOOGYXHQWUAUFW-QGZVFWFLSA-N 1 0 427.936 4.227 1 0 IIAFRO COc1cccc2c1N1CC[N@H+](CCCCNC(=O)c3ccc4ccccc4c3)C[C@H]1CC2 ZINC000013643297 562998613 /nfs/dbraw/zinc/99/86/13/562998613.db2.gz XLHPOAMYVQMRPZ-RUZDIDTESA-N 1 0 443.591 4.495 1 0 IIAFRO COc1ccc(NC(=O)NCCCOc2cccc(C[NH+]3CCCCC3)c2)c(OC)c1 ZINC000013725231 563001275 /nfs/dbraw/zinc/00/12/75/563001275.db2.gz URRSRVUDGCPBSR-UHFFFAOYSA-N 1 0 427.545 4.280 1 0 IIAFRO COc1cc(NC(=O)C2CC2)c(Cl)cc1C(=O)N[C@H]1CC[N@H+](CC2CCCCC2)C1 ZINC000013756917 563004579 /nfs/dbraw/zinc/00/45/79/563004579.db2.gz GOKWZHYWRXDYNW-KRWDZBQOSA-N 1 0 433.980 4.082 1 0 IIAFRO C[C@@H]1CN(C(=O)N2Cc3c(-c4ccc(F)cc4)ncn3-c3cccc(Cl)c32)C[C@H](C)[NH2+]1 ZINC000013758954 563004842 /nfs/dbraw/zinc/00/48/42/563004842.db2.gz QFHHBHRTSRHQEF-GASCZTMLSA-N 1 0 439.922 4.454 1 0 IIAFRO O=C(c1ccc(Cl)c(Cl)c1)N1CCC(C[NH2+]Cc2cc(-n3cccn3)ccn2)CC1 ZINC000013782298 563006710 /nfs/dbraw/zinc/00/67/10/563006710.db2.gz FGFQYKZDQPBWSH-UHFFFAOYSA-N 1 0 444.366 4.216 1 0 IIAFRO [NH2+]=C(NCCCc1c[nH]cn1)NCC[C@@H](c1cccc(C(F)(F)F)c1)c1ccccn1 ZINC000013816207 563009447 /nfs/dbraw/zinc/00/94/47/563009447.db2.gz JPCYHIRZYSZQKJ-IBGZPJMESA-N 1 0 430.478 4.092 1 0 IIAFRO CC[NH+](CC)[C@H](CNC(=O)c1ccc(NS(C)(=O)=O)cc1)c1cccc2ccccc21 ZINC000013883581 563013686 /nfs/dbraw/zinc/01/36/86/563013686.db2.gz IKQSFTKYZOOYEX-HSZRJFAPSA-N 1 0 439.581 4.024 1 0 IIAFRO COc1cc2ncnc(Nc3c4c(ccc3Cl)OCO4)c2c(OC2CC[NH+](C)CC2)c1 ZINC000014949400 563015570 /nfs/dbraw/zinc/01/55/70/563015570.db2.gz VVKSFHCTJLSWTD-UHFFFAOYSA-N 1 0 442.903 4.237 1 0 IIAFRO COc1ccc(Br)cc1-c1nc(CN2CCN(Cc3ccccc3)CC2)co1 ZINC000026168798 563029402 /nfs/dbraw/zinc/02/94/02/563029402.db2.gz LFIRWQIMSRISSM-UHFFFAOYSA-N 1 0 442.357 4.431 1 0 IIAFRO OCC[NH+]1CCN(CCCN2c3sccc3Sc3ccc(C(F)(F)F)cc32)CC1 ZINC000026958919 563038246 /nfs/dbraw/zinc/03/82/46/563038246.db2.gz OXKPKHFMXINEDD-UHFFFAOYSA-N 1 0 443.560 4.370 1 0 IIAFRO COc1ccccc1[C@@H](CC[NH2+][C@H]1Cc2cc(OC)c(OC)cc2C[C@@H]1O)c1ccccc1 ZINC000027717753 563045736 /nfs/dbraw/zinc/04/57/36/563045736.db2.gz IWNSUKNCXBYTFL-HVCNVCAESA-N 1 0 447.575 4.352 1 0 IIAFRO C=C1[NH2+]C(=C)C(C(=O)OC(C)C)[C@@H](C2=CC=CN(C(=O)OC(C)(C)C)C2)C1C(=O)OC ZINC000027717063 563045775 /nfs/dbraw/zinc/04/57/75/563045775.db2.gz KXPSHTDDZRHDJT-ZMESVYRVSA-N 1 0 432.517 4.410 1 0 IIAFRO COc1ccc(-c2cc(-c3c[nH]c4ccccc43)nc(N3CC[NH+](C)CC3)n2)cc1OC ZINC000028473372 563055656 /nfs/dbraw/zinc/05/56/56/563055656.db2.gz OLDITWWTFLBTQG-UHFFFAOYSA-N 1 0 429.524 4.061 1 0 IIAFRO CC(C)=CC[N@@H+]1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@]2(O)Cc1c2ccccc2[nH]c1[C@H]3O5 ZINC000028521250 563055917 /nfs/dbraw/zinc/05/59/17/563055917.db2.gz YAIPVGIZVNJFSG-ORZNUPDKSA-N 1 0 428.532 4.129 1 0 IIAFRO O=S(=O)(c1cccc2ccccc21)n1ccc2c1ccc(Cl)c2N1CC[NH2+]CC1 ZINC000028526393 563056952 /nfs/dbraw/zinc/05/69/52/563056952.db2.gz ZGXQWBKTMYXZPG-UHFFFAOYSA-N 1 0 425.941 4.095 1 0 IIAFRO CC(=O)N1CC[C@@H](C)c2c(C)ccc(CC[NH+]3CCN(c4noc5ccccc54)CC3)c21 ZINC000028528075 563057191 /nfs/dbraw/zinc/05/71/91/563057191.db2.gz ZEBDIAQRPDZLLQ-LJQANCHMSA-N 1 0 432.568 4.361 1 0 IIAFRO COc1ccc2nccc([C@H]3CN([C@H]4CC[N@H+](Cc5cc6ccccc6[nH]5)C4)C(=O)O3)c2c1 ZINC000028892434 563068487 /nfs/dbraw/zinc/06/84/87/563068487.db2.gz INUSZQXXBJRUKZ-UQBPGWFLSA-N 1 0 442.519 4.493 1 0 IIAFRO COc1cccc([C@](O)(c2cc(Br)ccc2OC)[C@H]2CC3CC[NH+]2CC3)c1 ZINC000029489424 563081597 /nfs/dbraw/zinc/08/15/97/563081597.db2.gz YFYHBWXMQTUMJS-YADHBBJMSA-N 1 0 432.358 4.187 1 0 IIAFRO CCC[N@H+](C)CCN1c2ccc(Cl)cc2S[C@@H](c2ccc(OC)cc2)[C@H](O)C1=O ZINC000034595884 563086488 /nfs/dbraw/zinc/08/64/88/563086488.db2.gz QSAXWKNSMSMNNH-SFTDATJTSA-N 1 0 434.989 4.231 1 0 IIAFRO CCN(CC)C(=O)CCn1cc2[nH]c(C)c(C[NH3+])c(-c3ccc(Cl)cc3Cl)c-2c1=O ZINC000034804899 563087882 /nfs/dbraw/zinc/08/78/82/563087882.db2.gz SQBQWLJQRMPESE-UHFFFAOYSA-N 1 0 449.382 4.037 1 0 IIAFRO CC[NH2+][C@H]1CCN(c2ccc(-n3ncc4cc(-c5ccc(Cl)cc5)ccc4c3=O)cn2)C1 ZINC000035934563 563090481 /nfs/dbraw/zinc/09/04/81/563090481.db2.gz LBZHIWFHKQIDAE-NRFANRHFSA-N 1 0 445.954 4.289 1 0 IIAFRO Cc1ccc(O)cc1Nc1cc(CC2CC[NH+](C)CC2)nc(-n2cnc3ccccc32)n1 ZINC000036187682 563091830 /nfs/dbraw/zinc/09/18/30/563091830.db2.gz PRXMVDNNJXFKQU-UHFFFAOYSA-N 1 0 428.540 4.457 1 0 IIAFRO Cc1cc(OCc2ccc(F)cc2F)c(Br)c(=O)n1Cc1ccc(C[NH3+])cc1 ZINC000038335504 563097510 /nfs/dbraw/zinc/09/75/10/563097510.db2.gz NWWGASAIFNYQIF-UHFFFAOYSA-N 1 0 449.295 4.283 1 0 IIAFRO COc1ccc([C@@H]2C[N@H+](C)[C@@]3(c4ccccc4N(C)C3=O)[C@]23Cc2ccccc2C3=O)cc1 ZINC000040393107 563100092 /nfs/dbraw/zinc/10/00/92/563100092.db2.gz SKYUCNNNSPNNAA-MLKSZZLFSA-N 1 0 438.527 4.022 1 0 IIAFRO COc1ccc(N)c([C@@H]2c3cc(OC)c(OC)cc3CC[N@H+]2CCOc2ccccc2)c1 ZINC000040900197 563110942 /nfs/dbraw/zinc/11/09/42/563110942.db2.gz VJZFDRVFVFTTIM-SANMLTNESA-N 1 0 434.536 4.321 1 0 IIAFRO O=C(Cc1ccc(Cl)c(C(F)(F)F)c1)Nc1cccc2c(=O)n([C@H]3CC[NH2+]C3)ccc12 ZINC000043120380 563118811 /nfs/dbraw/zinc/11/88/11/563118811.db2.gz WMIXZNOXBDESFU-AWEZNQCLSA-N 1 0 449.860 4.389 1 0 IIAFRO CCC[NH+]1CCC2(CC1)N[C@H](C(=O)NCCC(C)C)Cc1c3ccc(Cl)cc3[nH]c12 ZINC000045187703 563123033 /nfs/dbraw/zinc/12/30/33/563123033.db2.gz OTAFAHXQBHWVEU-NRFANRHFSA-N 1 0 431.024 4.199 1 0 IIAFRO C[NH+]1CCN(c2ncnc3ccc(NC(=O)Nc4ccc(Cl)c(Cl)c4)cc32)CC1 ZINC000045195884 563124621 /nfs/dbraw/zinc/12/46/21/563124621.db2.gz JLJJGRBUYVAHMT-UHFFFAOYSA-N 1 0 431.327 4.332 1 0 IIAFRO Cn1nccc1-c1cc(NC(=O)Nc2ccc(Cl)cc2)ccc1OCC[NH+]1CCC1 ZINC000045261660 563127836 /nfs/dbraw/zinc/12/78/36/563127836.db2.gz NTNOFWTZPPUTET-UHFFFAOYSA-N 1 0 425.920 4.469 1 0 IIAFRO CC(C)Cn1nc2ccc(N3CC[C@@H]([NH3+])C3)cc2c1S(=O)(=O)c1cccc2ccccc21 ZINC000045338295 563131692 /nfs/dbraw/zinc/13/16/92/563131692.db2.gz GNHBLPQCXVRFDT-LJQANCHMSA-N 1 0 448.592 4.216 1 0 IIAFRO CCCCCNC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(CC(C)(C)[NH3+])cc2)cc1 ZINC000049013848 563135283 /nfs/dbraw/zinc/13/52/83/563135283.db2.gz SNMXKCDQIXPZQR-UHFFFAOYSA-N 1 0 432.590 4.079 1 0 IIAFRO Cc1ccc(N2CCN(CC[NH2+]Cc3ccc(F)cc3)[C@@H](Cc3ccc(O)cc3)C2)cc1 ZINC000058482665 563143503 /nfs/dbraw/zinc/14/35/03/563143503.db2.gz LEOGWKYQXPWXHU-SANMLTNESA-N 1 0 433.571 4.363 1 0 IIAFRO CCOc1cc(C[N@@H+]2CCC[C@@H](NC(=O)c3cncc(C)c3)CC2)cc(OCC)c1F ZINC000058487266 563143613 /nfs/dbraw/zinc/14/36/13/563143613.db2.gz ODABXLCSMKWJEM-HXUWFJFHSA-N 1 0 429.536 4.111 1 0 IIAFRO Cn1c(-c2ccn(-c3ccc4c(cnn4CC[NH+]4CCCC4)c3)c(=O)c2)cc2ccccc21 ZINC000059081390 563146161 /nfs/dbraw/zinc/14/61/61/563146161.db2.gz GLGQNFSNYLNWLS-UHFFFAOYSA-N 1 0 437.547 4.442 1 0 IIAFRO COc1ccccc1[C@@H](NC(=O)C1CC[NH+](CCOc2ccccc2)CC1)c1ccccn1 ZINC000061928667 563150345 /nfs/dbraw/zinc/15/03/45/563150345.db2.gz IVWUECOXQHJUBD-AREMUKBSSA-N 1 0 445.563 4.087 3 0 IIAFRO O=C(Cc1ccc(OC(F)(F)F)cc1)N1CCC2(CC1)[NH2+]CCc1c3ccccc3[nH]c12 ZINC000063539555 563152356 /nfs/dbraw/zinc/15/23/56/563152356.db2.gz YRVUIUXIVOZCGV-UHFFFAOYSA-N 1 0 443.469 4.273 1 0 IIAFRO CC(C)c1nc(C(=O)N2CCOC3(CC[NH+](Cc4cccc(Cl)c4)CC3)C2)cs1 ZINC000064559236 563155973 /nfs/dbraw/zinc/15/59/73/563155973.db2.gz GPARJKKXMHOXEG-UHFFFAOYSA-N 1 0 434.005 4.427 1 0 IIAFRO CC[C@@H](c1nc2ccsc2c(=O)n1Cc1ccccc1)N(CCC[NH3+])C(=O)CC(C)C ZINC000072119907 563163821 /nfs/dbraw/zinc/16/38/21/563163821.db2.gz USPSQBPAWTZMHP-FQEVSTJZSA-N 1 0 440.613 4.181 1 0 IIAFRO CC(C)[N@@H+]1CCC[C@H]1CNC(=O)N1CCC(c2nc(-c3ccc4ccccc4n3)no2)CC1 ZINC000072181243 563167113 /nfs/dbraw/zinc/16/71/13/563167113.db2.gz DRWUWKNCGVEWML-FQEVSTJZSA-N 1 0 448.571 4.047 1 0 IIAFRO COc1cc(-c2nc(CNC3CC[NH+](Cc4ccccc4)CC3)co2)cc(OC)c1OC ZINC000072183822 563167666 /nfs/dbraw/zinc/16/76/66/563167666.db2.gz LEXYZCIEPBZMEA-UHFFFAOYSA-N 1 0 437.540 4.122 1 0 IIAFRO Cc1nocc1C(=O)N1CCC([NH2+][C@H](c2ccc(C(F)(F)F)cc2)c2cccnc2)CC1 ZINC000072185548 563168075 /nfs/dbraw/zinc/16/80/75/563168075.db2.gz WIYGXCOAMOORCS-OAQYLSRUSA-N 1 0 444.457 4.381 1 0 IIAFRO O=C(c1cc2cc(Cl)ccc2[nH]1)N1C[C@]2(CCN(C3CC[NH2+]CC3)C2)c2ccccc21 ZINC000073221329 563170636 /nfs/dbraw/zinc/17/06/36/563170636.db2.gz RNBXCZIGHFUUSQ-RUZDIDTESA-N 1 0 434.971 4.177 1 0 IIAFRO O=C(c1cc2cc(Cl)ccc2[nH]1)N1C[C@]2(CCN([C@@H]3CCC[NH2+]C3)C2)c2ccccc21 ZINC000073240685 563171304 /nfs/dbraw/zinc/17/13/04/563171304.db2.gz YVMHHVZDNUCECN-KBMIEXCESA-N 1 0 434.971 4.177 1 0 IIAFRO CC(C)[NH+]1CCC(CNc2ccc3nnn(-c4cccc(OC(F)(F)F)c4)c3n2)CC1 ZINC000073275488 563171601 /nfs/dbraw/zinc/17/16/01/563171601.db2.gz VOTBGEUXDNPCHH-UHFFFAOYSA-N 1 0 434.466 4.246 1 0 IIAFRO CCCc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)CCCC[NH+](C)C)cc2)cc1 ZINC000073280235 563171822 /nfs/dbraw/zinc/17/18/22/563171822.db2.gz WAQCLZPMZWQVCT-UHFFFAOYSA-N 1 0 440.613 4.436 1 0 IIAFRO CCCC[N@H+](CCCOc1ccccc1)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000084709230 563177114 /nfs/dbraw/zinc/17/71/14/563177114.db2.gz LAYOVNOCFFRMRJ-XMMPIXPASA-N 1 0 444.526 4.015 1 0 IIAFRO CC1(C)c2nc(-c3ccc(F)cc3)c(Nc3ccc(F)c(Cl)c3)n2CCN1C(=O)C[NH3+] ZINC000084712915 563177685 /nfs/dbraw/zinc/17/76/85/563177685.db2.gz ZCXZLRXOGNVBHN-UHFFFAOYSA-N 1 0 445.901 4.261 1 0 IIAFRO CCCS(=O)(=O)NCCCc1ccc2c(c1)[C@@H](Cc1ccccc1Cl)[C@@H]([NH3+])CC2 ZINC000088260919 563180179 /nfs/dbraw/zinc/18/01/79/563180179.db2.gz JNHHORHIFQEFRN-GGAORHGYSA-N 1 0 435.033 4.202 1 0 IIAFRO Cc1ccccc1[C@H](C(=O)NC1CCCCC1)N(C(=O)C[NH2+]C1CC1)c1cccc(F)c1 ZINC000095572214 563184762 /nfs/dbraw/zinc/18/47/62/563184762.db2.gz PBDSVANVNNGOSD-RUZDIDTESA-N 1 0 437.559 4.409 1 0 IIAFRO O=C(N[C@@H]1C2CC[NH+](CC2)[C@H]1Cc1cccnc1)c1cc2cc(Br)ccc2o1 ZINC000095577678 563186340 /nfs/dbraw/zinc/18/63/40/563186340.db2.gz UBNFSKFPIRIYRH-GHTZIAJQSA-N 1 0 440.341 4.026 1 0 IIAFRO O=C(NCC[NH+]1CCCC1)c1ccc(Nc2ncc3cc(-c4ccncc4)ccc3n2)cc1 ZINC000095587141 563189349 /nfs/dbraw/zinc/18/93/49/563189349.db2.gz LTZRVNRMZXWRRI-UHFFFAOYSA-N 1 0 438.535 4.261 1 0 IIAFRO COc1ccc2c(c1)CC[C@@H]1C2=NN(C(C)=O)[C@@H]1c1ccc(OCC[NH+]2CCCC2)cc1 ZINC000096932193 563198838 /nfs/dbraw/zinc/19/88/38/563198838.db2.gz JADFRCNEVYMOAL-AOYPEHQESA-N 1 0 433.552 4.040 1 0 IIAFRO O=C(NCCCC[NH+]1CCN(c2nsc3ccccc32)CC1)c1c[nH]c2ccccc12 ZINC000012356422 562981491 /nfs/dbraw/zinc/98/14/91/562981491.db2.gz NTTCFOLAAJRIDE-UHFFFAOYSA-N 1 0 433.581 4.110 1 0 IIAFRO CCc1cc(CNC(=O)c2ccc(OC3CC[NH+](CCc4ccccc4)CC3)cc2)on1 ZINC000012432486 562982131 /nfs/dbraw/zinc/98/21/31/562982131.db2.gz XSXYMMFEWXWDQA-UHFFFAOYSA-N 1 0 433.552 4.253 3 0 IIAFRO O=C1CC[N@H+](CCc2ccccc2)CCN1[C@H](COc1ccccc1)Cc1ccccc1 ZINC000012474790 562982220 /nfs/dbraw/zinc/98/22/20/562982220.db2.gz LNFIOWKUVKUCNC-SANMLTNESA-N 1 0 428.576 4.454 3 0 IIAFRO Cc1c(F)c(Oc2cccc(C(N)=[NH2+])c2)nc(Oc2cccc(C(=O)N(C)C)c2)c1F ZINC000013473988 562988610 /nfs/dbraw/zinc/98/86/10/562988610.db2.gz WBQTWIMCPJDTPA-UHFFFAOYSA-N 1 0 426.423 4.239 1 0 IIAFRO COCCN(CCOC)c1cc(C)[nH+]c2c1NC(=O)CN2c1ccc(C(C)C)cc1Cl ZINC000013584797 562994998 /nfs/dbraw/zinc/99/49/98/562994998.db2.gz IWRQJJNAOYQZBO-UHFFFAOYSA-N 1 0 446.979 4.356 1 0 IIAFRO CCN(CC)C(=O)c1[nH]c2c(c1C)C[C@H]1C[N@@H+](CC3CC3)CC[C@]1(c1cccc(O)c1)C2 ZINC000013606307 562997309 /nfs/dbraw/zinc/99/73/09/562997309.db2.gz FZFVGUITQLZSOU-KDYSTLNUSA-N 1 0 435.612 4.279 1 0 IIAFRO CC[NH+](CC)CCOC(=O)/C(=C/c1cccc(OC)c1)c1cc(OC)c(OC)c(OC)c1 ZINC000013724707 563001317 /nfs/dbraw/zinc/00/13/17/563001317.db2.gz YBNHIKJVNWEXCL-RCCKNPSSSA-N 1 0 443.540 4.147 1 0 IIAFRO COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1c1ccc(Cl)cc1)[N@@H+]2C/C=C/I ZINC000013736696 563002378 /nfs/dbraw/zinc/00/23/78/563002378.db2.gz NHXMCNVSIJECMD-UNSMHXHVSA-N 1 0 445.728 4.398 1 0 IIAFRO O=C1OC2(CN1Cc1ccc(F)cc1)CC[NH+](CCc1c[nH]c3ccc(F)cc13)CC2 ZINC000013743420 563003625 /nfs/dbraw/zinc/00/36/25/563003625.db2.gz DCGNOAVYFWPWHT-UHFFFAOYSA-N 1 0 425.479 4.476 1 0 IIAFRO C[C@@H]1CN(C(=O)N2Cc3c(-c4ccc(F)cc4)ncn3-c3cccc(Cl)c32)C[C@@H](C)[NH2+]1 ZINC000013758950 563004802 /nfs/dbraw/zinc/00/48/02/563004802.db2.gz QFHHBHRTSRHQEF-HUUCEWRRSA-N 1 0 439.922 4.454 1 0 IIAFRO O=C(NCCCC[NH+]1CCN(c2nsc3ccccc32)CC1)c1cccc2cc[nH]c21 ZINC000013760431 563004876 /nfs/dbraw/zinc/00/48/76/563004876.db2.gz WPFSGXCJMOESPT-UHFFFAOYSA-N 1 0 433.581 4.110 1 0 IIAFRO O=C(c1cc(Cl)cc(Cl)c1)N1CCC(C[NH2+]Cc2cccc(-n3cccn3)n2)CC1 ZINC000013782334 563006776 /nfs/dbraw/zinc/00/67/76/563006776.db2.gz XKSKSZQDVSSKGJ-UHFFFAOYSA-N 1 0 444.366 4.216 1 0 IIAFRO CCOc1ccc([C@H](Nc2ccc(C(N)=[NH2+])cc2)C(=O)NCc2ccccc2)cc1OCC ZINC000014953375 563015750 /nfs/dbraw/zinc/01/57/50/563015750.db2.gz UNPGSBXHFNJKSN-DEOSSOPVSA-N 1 0 446.551 4.238 1 0 IIAFRO O=C1CC2(CCCC2)CC(=O)N1CCCC[NH2+]C[C@H]1COc2c(ccc3ccccc32)O1 ZINC000026025309 563028753 /nfs/dbraw/zinc/02/87/53/563028753.db2.gz CPZXZWSBPRKTEA-FQEVSTJZSA-N 1 0 436.552 4.059 1 0 IIAFRO C[NH+](C)CCCOc1cc(C(=O)Nc2ccc(Cl)cc2F)n(Cc2ccccc2)n1 ZINC000026028754 563028801 /nfs/dbraw/zinc/02/88/01/563028801.db2.gz BHQRETSCRIVRMK-UHFFFAOYSA-N 1 0 430.911 4.307 1 0 IIAFRO COc1cccc([C@@H](C)[NH2+]C[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(C)cc2)c1 ZINC000026156936 563029076 /nfs/dbraw/zinc/02/90/76/563029076.db2.gz JUNDJOOSHBSSDD-NFBKMPQASA-N 1 0 438.593 4.244 1 0 IIAFRO O=C1OCCN1CCC[NH+]1CCN([C@@H]2C[C@H](c3ccc(F)cc3)c3ccc(F)cc32)CC1 ZINC000026378150 563031287 /nfs/dbraw/zinc/03/12/87/563031287.db2.gz QXTIGKAEHWCSKP-ISKFKSNPSA-N 1 0 441.522 4.001 1 0 IIAFRO O=C(C[NH+]1CCCCC1)N1CCC(CNc2nc3c(s2)CCCc2ccccc2-3)CC1 ZINC000026492189 563032494 /nfs/dbraw/zinc/03/24/94/563032494.db2.gz IDDDFRDNYHWRHG-UHFFFAOYSA-N 1 0 438.641 4.435 1 0 IIAFRO COc1ccc2[nH]cc(C3=CC[N@H+](CC[C@H]4OCCc5cc(C(N)=O)ccc54)CC3)c2c1 ZINC000026498914 563032696 /nfs/dbraw/zinc/03/26/96/563032696.db2.gz SPGZQVBCFBJOGF-RUZDIDTESA-N 1 0 431.536 4.069 1 0 IIAFRO Cc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2C(=O)OC/C=C\I)[N@@H+]3C)cc1 ZINC000026831629 563037294 /nfs/dbraw/zinc/03/72/94/563037294.db2.gz JYVUVBBGJVSAKX-NRBQRPOYSA-N 1 0 425.310 4.053 1 0 IIAFRO COc1ccccc1N(C)C(=O)[C@@H](C)C1(O)CC[NH+](CCc2ccccc2Cl)CC1 ZINC000027554933 563043618 /nfs/dbraw/zinc/04/36/18/563043618.db2.gz RNHSLEBLOLOTRS-GOSISDBHSA-N 1 0 430.976 4.017 1 0 IIAFRO COc1ccc([C@H]2Sc3cc(Cl)c(Cl)cc3N(CC[NH+](C)C)C(=O)[C@@H]2O)cc1 ZINC000027743985 563046590 /nfs/dbraw/zinc/04/65/90/563046590.db2.gz LVUOVZMYEDGNTJ-RTBURBONSA-N 1 0 441.380 4.105 1 0 IIAFRO COc1ccc([C@@H]2Sc3cc(Cl)c(Cl)cc3N(CC[NH+](C)C)C(=O)[C@H]2O)cc1 ZINC000027743992 563046609 /nfs/dbraw/zinc/04/66/09/563046609.db2.gz LVUOVZMYEDGNTJ-OALUTQOASA-N 1 0 441.380 4.105 1 0 IIAFRO COc1ccc([C@H]2Sc3c(Cl)cccc3N(CC[NH+](C)C)C(=O)[C@@H]2OC(C)=O)cc1 ZINC000027746279 563046737 /nfs/dbraw/zinc/04/67/37/563046737.db2.gz YUUOBLYWHSFXIT-WOJBJXKFSA-N 1 0 448.972 4.022 1 0 IIAFRO Cc1ccc2c(c1)[nH]c(=O)n2C1CCN(C[C@@H]2COc3cc(Cl)c(Cl)cc3O2)CC1 ZINC000027900818 563048368 /nfs/dbraw/zinc/04/83/68/563048368.db2.gz CSWPXFJLPYOJHN-OAHLLOKOSA-N 1 0 448.350 4.422 1 0 IIAFRO COc1ccncc1C[C@@H]1[C@H](OC(=O)Nc2ccc(Br)cc2)C2CC[NH+]1CC2 ZINC000028523323 563056288 /nfs/dbraw/zinc/05/62/88/563056288.db2.gz HXHXBZRMEGASAO-UYAOXDASSA-N 1 0 446.345 4.107 1 0 IIAFRO COc1ccc2c(c1)CC[C@@H]([N@H+](C)CCCCOC(=O)c1ccc(OC)c(OC)c1)C2 ZINC000028766900 563064251 /nfs/dbraw/zinc/06/42/51/563064251.db2.gz MHUCODQRJMUVIL-OAQYLSRUSA-N 1 0 427.541 4.139 1 0 IIAFRO CN(C(=O)c1ccc2c(c1)nc(NC(=O)c1cccs1)n2CCC[NH3+])C1CCCCC1 ZINC000028822782 563065727 /nfs/dbraw/zinc/06/57/27/563065727.db2.gz FCKYGPKVIITXMO-UHFFFAOYSA-N 1 0 439.585 4.104 1 0 IIAFRO NC(=[NH2+])NCCN(Cc1ccc2ccccc2c1)C(=O)CCCc1c[nH]c2ccccc12 ZINC000028826122 563066413 /nfs/dbraw/zinc/06/64/13/563066413.db2.gz XKYCITGFLGXXMT-UHFFFAOYSA-N 1 0 427.552 4.156 1 0 IIAFRO C[C@H](CCC[NH+](C)C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1 ZINC000028978137 563071487 /nfs/dbraw/zinc/07/14/87/563071487.db2.gz CCKHYUKMICTLMJ-OAHLLOKOSA-N 1 0 445.412 4.411 1 0 IIAFRO CCC(=O)N[C@H]1CCc2cc(CC[NH+]3CCN(c4nsc5ccccc54)CC3)ccc21 ZINC000029038731 563071784 /nfs/dbraw/zinc/07/17/84/563071784.db2.gz BNPYZAAZLNWAPS-QFIPXVFZSA-N 1 0 434.609 4.175 1 0 IIAFRO CCC(=O)N[C@H]1CCc2ccc(CC[NH+]3CCN(c4nsc5ccccc54)CC3)cc21 ZINC000029038594 563071795 /nfs/dbraw/zinc/07/17/95/563071795.db2.gz GMJXFEMNNKZIHB-QFIPXVFZSA-N 1 0 434.609 4.175 1 0 IIAFRO Cc1cc2c(ccnc2N2CC[NH+](CCCCN3C(=O)SC4(CCCC4)C3=O)CC2)o1 ZINC000034186867 563085730 /nfs/dbraw/zinc/08/57/30/563085730.db2.gz XKTCRHODWQUSIJ-UHFFFAOYSA-N 1 0 442.585 4.047 1 0 IIAFRO O=C1NC(c2ccccc2)(c2ccccc2)CN1C1CC[NH+](CCOc2ccccc2)CC1 ZINC000034802188 563087606 /nfs/dbraw/zinc/08/76/06/563087606.db2.gz YHMNXSIUGYBUAW-UHFFFAOYSA-N 1 0 441.575 4.499 1 0 IIAFRO O=C1NCCc2ccc3c(c21)C[C@H]([N@H+](CCCc1c[nH]c2ccc(F)cc12)C1CCC1)CO3 ZINC000034841824 563088193 /nfs/dbraw/zinc/08/81/93/563088193.db2.gz VJOZSFVCVHBZFS-NRFANRHFSA-N 1 0 447.554 4.384 1 0 IIAFRO COc1ccc2nccc([C@@H](O)CN3CCC([NH2+]Cc4cc5ccccc5[nH]4)CC3)c2c1 ZINC000045193146 563123966 /nfs/dbraw/zinc/12/39/66/563123966.db2.gz SWFDKQICOFQYOE-SANMLTNESA-N 1 0 430.552 4.012 1 0 IIAFRO CC1(C)CCc2cc(C[NH+]3CCC4(CCN(C(=O)c5ccc(N)cn5)CC4)CC3)ccc2O1 ZINC000045245869 563126659 /nfs/dbraw/zinc/12/66/59/563126659.db2.gz NQHYTSQZQHHSNR-UHFFFAOYSA-N 1 0 448.611 4.286 1 0 IIAFRO CCCCCCNC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(CC(C)(C)[NH3+])cc2)cc1 ZINC000049018626 563135525 /nfs/dbraw/zinc/13/55/25/563135525.db2.gz RHQJLSVFJVOPOM-UHFFFAOYSA-N 1 0 446.617 4.469 1 0 IIAFRO Cc1nc2nc(C(=O)NCc3cccs3)cn2c(-c2ccc(Cl)cc2Cl)c1C[NH3+] ZINC000058583682 563145247 /nfs/dbraw/zinc/14/52/47/563145247.db2.gz SGEZVWVVAANXJG-UHFFFAOYSA-N 1 0 446.363 4.462 1 0 IIAFRO C[NH+]1CCN(c2ccc(Nc3ncc(Cl)c(Nc4ccc5n[nH]cc5c4)n3)cc2)CC1 ZINC000063539871 563152366 /nfs/dbraw/zinc/15/23/66/563152366.db2.gz UVLOSTAZXZSNCP-UHFFFAOYSA-N 1 0 434.935 4.245 1 0 IIAFRO CC(C)n1nc(S(=O)(=O)c2cccc3ccccc32)c2cc(N3CC[NH2+]CC3)ccc21 ZINC000064447293 563153236 /nfs/dbraw/zinc/15/32/36/563153236.db2.gz YKEFFXDXDCCGLC-UHFFFAOYSA-N 1 0 434.565 4.013 1 0 IIAFRO COc1cc(Br)cc(C(=O)NCCCC[N@H+](C)CCc2ccccc2)c1OC ZINC000066066178 563157017 /nfs/dbraw/zinc/15/70/17/563157017.db2.gz QVIFOKZGFUAKHS-UHFFFAOYSA-N 1 0 449.389 4.151 1 0 IIAFRO COc1ccc(-c2ccc3nnc(-c4ccc(OCCC[NH+](C)C)cc4)n3c2)cc1OC ZINC000082082776 563173020 /nfs/dbraw/zinc/17/30/20/563173020.db2.gz DHYCQVJGYPCYCD-UHFFFAOYSA-N 1 0 432.524 4.411 1 0 IIAFRO Cc1cccc(-n2nc(C)c(-c3ccc(OC4CC[NH+](C5CCC5)CC4)cc3)cc2=O)n1 ZINC000082150430 563173123 /nfs/dbraw/zinc/17/31/23/563173123.db2.gz YOBFYQPQJKTEBG-UHFFFAOYSA-N 1 0 430.552 4.307 1 0 IIAFRO CN1CCC([N@@H+]2CC[C@]3(CN(C(=O)c4cc5cc(F)ccc5[nH]4)c4ccccc43)C2)CC1 ZINC000082159195 563174011 /nfs/dbraw/zinc/17/40/11/563174011.db2.gz MWOMEWMABYLMHK-AREMUKBSSA-N 1 0 432.543 4.005 1 0 IIAFRO CCOc1ccc2cc(-c3nn(CC4CC[NH+](CC)CC4)c4ncnc(N)c34)ccc2c1 ZINC000084687177 563175629 /nfs/dbraw/zinc/17/56/29/563175629.db2.gz LVLFINIOGMGQAX-UHFFFAOYSA-N 1 0 430.556 4.359 1 0 IIAFRO O=C1NCCc2ccc(OCCCC[NH+]3CCN(c4cccc(Cl)c4Cl)CC3)cc21 ZINC000095552743 563180875 /nfs/dbraw/zinc/18/08/75/563180875.db2.gz VBFRZHYHMOZIEU-UHFFFAOYSA-N 1 0 448.394 4.261 1 0 IIAFRO [NH3+]CCOc1ccc2sc(CNc3nncc(-c4c(Cl)cccc4Cl)n3)nc2c1 ZINC000095585065 563188710 /nfs/dbraw/zinc/18/87/10/563188710.db2.gz HOGBLWATEHHAQF-UHFFFAOYSA-N 1 0 447.351 4.405 1 0 IIAFRO Cn1c2ccc(S(=O)(=O)n3ccc4ccc(Cl)cc43)cc2c2c1C[C@@H]1CC[C@H]2[NH2+]1 ZINC000096175339 563196157 /nfs/dbraw/zinc/19/61/57/563196157.db2.gz UQHNHXSRDXCQFA-MAUKXSAKSA-N 1 0 425.941 4.373 1 0 IIAFRO c1nncn1N[C@H](c1ccc(OCc2ccc(OCC[NH+]3CCCCC3)cc2)cc1)C1CC1 ZINC000096938103 563199719 /nfs/dbraw/zinc/19/97/19/563199719.db2.gz QSNKPYAFYVFGRW-SANMLTNESA-N 1 0 447.583 4.417 1 0 IIAFRO c1nncn1N[C@@H](c1ccc(OCc2ccc(OCC[NH+]3CCCCC3)cc2)cc1)C1CC1 ZINC000096938102 563199735 /nfs/dbraw/zinc/19/97/35/563199735.db2.gz QSNKPYAFYVFGRW-AREMUKBSSA-N 1 0 447.583 4.417 1 0 IIAFRO C[C@H](c1ccc(C=O)cc1)[C@H]1C[C@@H]([C@H]2C[C@@H]3CC[C@H]4CCC[C@@]45CC[C@@H]3[C@H]5[NH2+]2)[C@@]2(O)CN12 ZINC000085547765 291384662 /nfs/dbraw/zinc/38/46/62/291384662.db2.gz QIQRNBJDMZNOOL-XDBAAELUSA-N 1 0 434.624 4.332 1 0 biogenic,in-vitro IIAFRO CC[NH+](CC)CCCNc1nc2cc(OC)c(OC)cc2c2nc(-c3ccccc3)nn21 ZINC000008671445 562960841 /nfs/dbraw/zinc/96/08/41/562960841.db2.gz FCDSTYYADHPQEM-UHFFFAOYSA-N 1 0 434.544 4.106 3 0 IIAFRO COc1ccc([C@@H]2Sc3cc(Cl)ccc3N(CC[NH+](C)C)C(=O)[C@H]2OC(C)=O)cc1 ZINC000011678458 562979087 /nfs/dbraw/zinc/97/90/87/562979087.db2.gz GYKFWCDBQAFCLJ-SFTDATJTSA-N 1 0 448.972 4.022 1 0 in-man IIAFRO Cc1ccc(CN2CCOc3ccc(C[NH+]4CCC(O)(c5cccnc5)CC4)cc3C2)cc1 ZINC000011791198 562979323 /nfs/dbraw/zinc/97/93/23/562979323.db2.gz DCLOKAULFABBDX-UHFFFAOYSA-N 1 0 443.591 4.268 1 0 IIAFRO CCOC(=O)C1(C[C@H]2CCCCO2)CC[NH+](Cc2c[nH]nc2-c2cccc(F)c2)CC1 ZINC000011935343 562979879 /nfs/dbraw/zinc/97/98/79/562979879.db2.gz UAZPMEHFUZMKTQ-OAQYLSRUSA-N 1 0 429.536 4.320 3 0 IIAFRO CC(=O)Nc1ccc(C[NH+]2CCC(n3nccc3NC(=O)CCc3ccccc3)CC2)cc1 ZINC000011934213 562979918 /nfs/dbraw/zinc/97/99/18/562979918.db2.gz AEAOSFKVUDSNOZ-UHFFFAOYSA-N 1 0 445.567 4.250 3 0 IIAFRO C[S@](=O)c1ccc(NC(=O)NCCC[NH+]2CCC(Cc3ccc(F)cc3)CC2)cc1 ZINC000013443531 562986654 /nfs/dbraw/zinc/98/66/54/562986654.db2.gz BZUPVDKJCJGJBP-SSEXGKCCSA-N 1 0 431.577 4.029 1 0 IIAFRO C[S@](=O)c1cccc(NC(=O)NCCC[NH+]2CCC(Cc3ccc(F)cc3)CC2)c1 ZINC000013443519 562986659 /nfs/dbraw/zinc/98/66/59/562986659.db2.gz FUVRNOAOLHLAAN-SSEXGKCCSA-N 1 0 431.577 4.029 1 0 IIAFRO COc1cc2c(cc1OCC1CC[NH+](C)CC1)ncnc2Nc1cc(O)c(C)cc1F ZINC000013472790 562988127 /nfs/dbraw/zinc/98/81/27/562988127.db2.gz SIABKVPDKZOJCK-UHFFFAOYSA-N 1 0 426.492 4.256 1 0 IIAFRO Cc1cccc(Cl)c1NC(=O)c1ccc2nc(NC(=O)NCC[NH+](C)C)sc2c1 ZINC000013534085 562992248 /nfs/dbraw/zinc/99/22/48/562992248.db2.gz CJAFZSNVOZKRNH-UHFFFAOYSA-N 1 0 431.949 4.194 1 0 IIAFRO Cc1cc(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CC[NH2+]CC4)c(Cl)c3)ncc12 ZINC000013641542 562998415 /nfs/dbraw/zinc/99/84/15/562998415.db2.gz XZYIYZYWEWKEQK-UHFFFAOYSA-N 1 0 438.963 4.022 1 0 IIAFRO O=C1N(CCC2CC[NH+](C[C@@H]3COc4ccccc4O3)CC2)CCCN1c1ccccc1 ZINC000013813771 563009090 /nfs/dbraw/zinc/00/90/90/563009090.db2.gz FFXZAVMSBRRUNZ-HSZRJFAPSA-N 1 0 435.568 4.261 1 0 IIAFRO O=C1N(CCC2CC[NH+](C[C@H]3COc4ccccc4O3)CC2)CCCN1c1ccccc1 ZINC000013813774 563009142 /nfs/dbraw/zinc/00/91/42/563009142.db2.gz FFXZAVMSBRRUNZ-QHCPKHFHSA-N 1 0 435.568 4.261 1 0 IIAFRO [NH2+]=C(NCCCc1c[nH]cn1)NCC[C@@H](c1ccc(C(F)(F)F)cc1)c1ccccn1 ZINC000013816163 563009380 /nfs/dbraw/zinc/00/93/80/563009380.db2.gz RDKPIVNTLCLZFP-IBGZPJMESA-N 1 0 430.478 4.092 1 0 IIAFRO [NH3+][C@H](COc1cncc(-c2ccc3c(c2)C(F)(F)C(=O)N3)c1)Cc1c[nH]c2ccccc12 ZINC000014962446 563016294 /nfs/dbraw/zinc/01/62/94/563016294.db2.gz ZMAFYLOMUUDBHH-KRWDZBQOSA-N 1 0 434.446 4.223 1 0 IIAFRO COc1ccc(NC(=O)c2cc(OCCC[NH+](C)C)nn2Cc2ccccc2)cc1Cl ZINC000026028972 563028793 /nfs/dbraw/zinc/02/87/93/563028793.db2.gz SHOKMVARFXLCCJ-UHFFFAOYSA-N 1 0 442.947 4.176 1 0 IIAFRO COc1ccc(C2=NN(C3CCCCCC3)C(=O)[C@@H]3CC=CC[C@@H]23)cc1OCC[NH+](C)C ZINC000026570446 563033362 /nfs/dbraw/zinc/03/33/62/563033362.db2.gz WKGDJVQGCMFBLM-FGZHOGPDSA-N 1 0 439.600 4.487 1 0 IIAFRO COC(=O)c1ccc2c(c1)[nH]c(=O)c(-c1cc(C)cc(C)c1)c2OC[C@H]1CCC[N@H+](C)C1 ZINC000026577871 563033907 /nfs/dbraw/zinc/03/39/07/563033907.db2.gz BPVNZDNJFLYYPY-SFHVURJKSA-N 1 0 434.536 4.319 1 0 IIAFRO CCCC1(C)CC(=O)N(CCCC[NH+]2CCN(c3nsc4ccccc43)CC2)C(=O)C1 ZINC000027193271 563040448 /nfs/dbraw/zinc/04/04/48/563040448.db2.gz AYTRJXMMVKNXDR-UHFFFAOYSA-N 1 0 442.629 4.154 1 0 IIAFRO C=C1[NH2+]C(=C)C(C(=O)OC(C)C)[C@H](C2=CCN(C(=O)OC(C)(C)C)C=C2)C1C(=O)OC ZINC000027717090 563045733 /nfs/dbraw/zinc/04/57/33/563045733.db2.gz LVGAIMFISXBJEJ-WENBPLFZSA-N 1 0 432.517 4.410 1 0 IIAFRO CCC[N@H+](C)CCN1c2ccc(Cl)cc2S[C@H](c2ccc(OC)cc2)[C@H](O)C1=O ZINC000027751006 563046765 /nfs/dbraw/zinc/04/67/65/563046765.db2.gz QSAXWKNSMSMNNH-LEWJYISDSA-N 1 0 434.989 4.231 1 0 IIAFRO O=C(CSc1nc2ccccc2s1)NC[C@H]1CCC[N@H+](CCc2ccccc2)C1 ZINC000028236269 563052007 /nfs/dbraw/zinc/05/20/07/563052007.db2.gz ZAZBLOZABONPKQ-LJQANCHMSA-N 1 0 425.623 4.459 1 0 IIAFRO CCc1ncnc2cc(OC)c(OC[C@@H](O)C[NH2+]C(C)(C)Cc3cc4ccccc4[nH]3)cc21 ZINC000028331271 563052498 /nfs/dbraw/zinc/05/24/98/563052498.db2.gz BTCFOUOTRLPAFV-IBGZPJMESA-N 1 0 448.567 4.033 1 0 IIAFRO CCOc1c(Cl)cc(Cl)cc1C[NH2+]CCCNc1nc2ccsc2c(=O)[nH]1 ZINC000028332389 563052584 /nfs/dbraw/zinc/05/25/84/563052584.db2.gz ZCCCKVZKANNHFV-UHFFFAOYSA-N 1 0 427.357 4.282 1 0 IIAFRO COc1cc2c(cc1OC)S[C@@H](C(=O)CCc1cc[n+](Cc3ccsc3)cc1)C2 ZINC000028398068 563054703 /nfs/dbraw/zinc/05/47/03/563054703.db2.gz VSTZXOFXIHXLHI-HSZRJFAPSA-N 1 0 426.583 4.320 1 0 IIAFRO COCC(COC)[NH2+]Cc1c(C)nc2n1c1cccnc1n2-c1c(C)cc(C)cc1Cl ZINC000028948020 563069252 /nfs/dbraw/zinc/06/92/52/563069252.db2.gz AKBFVFJQOIVWMW-UHFFFAOYSA-N 1 0 441.963 4.003 1 0 IIAFRO C[NH+](C)Cc1ccc(CCCCNC(=O)Nc2ccc(I)cc2)o1 ZINC000028955734 563070273 /nfs/dbraw/zinc/07/02/73/563070273.db2.gz GWEMBNLPAYRVBM-UHFFFAOYSA-N 1 0 441.313 4.090 1 0 IIAFRO CSc1sc(C(N)=[NH2+])cc1S(=O)(=O)c1cccc(-c2c(C)cccc2CO)c1 ZINC000029038806 563071727 /nfs/dbraw/zinc/07/17/27/563071727.db2.gz FUHMZLYVSKKESK-UHFFFAOYSA-N 1 0 432.592 4.055 1 0 IIAFRO CCC(=O)N[C@@H]1CCc2ccc(CC[NH+]3CCN(c4nsc5ccccc54)CC3)cc21 ZINC000029038592 563071762 /nfs/dbraw/zinc/07/17/62/563071762.db2.gz GMJXFEMNNKZIHB-JOCHJYFZSA-N 1 0 434.609 4.175 1 0 IIAFRO O=C1NC(=O)C(=CNc2ccc(C[NH+]3CCCCC3)cc2)c2cc(Br)ccc21 ZINC000029049807 563072984 /nfs/dbraw/zinc/07/29/84/563072984.db2.gz ZTWORKFXUOCZAV-MOSHPQCFSA-N 1 0 440.341 4.158 1 0 IIAFRO OC[C@@H]1CCN1CC[NH+]1CCC(c2cc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)CC1 ZINC000029125807 563074485 /nfs/dbraw/zinc/07/44/85/563074485.db2.gz MHMANWGURRVPBX-QHCPKHFHSA-N 1 0 434.559 4.129 1 0 IIAFRO COc1ccccc1N1CC[NH+](C[C@@H](C)Nc2nc(C(F)(F)F)nc3ccccc32)CC1 ZINC000029127168 563074801 /nfs/dbraw/zinc/07/48/01/563074801.db2.gz OPFJKGKEIAOBJQ-MRXNPFEDSA-N 1 0 445.489 4.280 1 0 IIAFRO O=S(=O)(c1cccc2ccccc21)n1ccc2ccc([C@@]3(O)CC[N@@H+]4CCC[C@@H]4C3)cc21 ZINC000029413599 563079923 /nfs/dbraw/zinc/07/99/23/563079923.db2.gz WHASPDDANATWBF-ATIYNZHBSA-N 1 0 446.572 4.477 1 0 IIAFRO Cc1cc(-c2ccco2)n(-c2ccc3c(c2)nc(COc2ccc(C(N)=[NH2+])cc2)n3C)n1 ZINC000033989348 563085238 /nfs/dbraw/zinc/08/52/38/563085238.db2.gz YDKBKAZNGDOLJA-UHFFFAOYSA-N 1 0 426.480 4.190 1 0 IIAFRO O=C1CCc2ccc(OCCCC[NH+]3CCN(c4cccc5ccc(F)cc54)CC3)nc2N1 ZINC000035801598 563089970 /nfs/dbraw/zinc/08/99/70/563089970.db2.gz CGVZEZGEEUBAEK-UHFFFAOYSA-N 1 0 448.542 4.240 1 0 IIAFRO Cc1cccc([C@]2(O)CCCC[C@@H]2[NH+]2CCC3(CC2)C(=O)NC[C@H]3c2ccc(F)cc2)c1 ZINC000038147529 563096365 /nfs/dbraw/zinc/09/63/65/563096365.db2.gz UYYIDOZWUDXOBN-NLJOTIRTSA-N 1 0 436.571 4.260 1 0 IIAFRO COc1cc(OC)c2c(=O)cc(-c3ccc(OCCC[NH+]4CCCCC4)cc3)n(C)c2c1 ZINC000040414505 563102101 /nfs/dbraw/zinc/10/21/01/563102101.db2.gz CZBKFNSKSMWEGW-UHFFFAOYSA-N 1 0 436.552 4.478 1 0 IIAFRO C[NH+](C)CCn1c2ccc(O)cc2c2c1cc(-c1ccccc1Cl)c1c2C(=O)NC1=O ZINC000040421749 563102359 /nfs/dbraw/zinc/10/23/59/563102359.db2.gz CIYVKTDRLOECFX-UHFFFAOYSA-N 1 0 433.895 4.266 1 0 IIAFRO Cc1ccc2c(cccc2N2CC[N@H+](CCCc3cccc4c3OCC(=O)N4C)[C@H](C)C2)n1 ZINC000040892489 563110055 /nfs/dbraw/zinc/11/00/55/563110055.db2.gz GIQHYUIXZZZJQF-HXUWFJFHSA-N 1 0 444.579 4.042 1 0 IIAFRO COc1cc2nc(N3CCC([NH+]4CCCC4)CC3)nc(NC3CCCC3)c2cc1OC ZINC000040893383 563110149 /nfs/dbraw/zinc/11/01/49/563110149.db2.gz TUDCKYDUSCUGGO-UHFFFAOYSA-N 1 0 425.577 4.066 1 0 IIAFRO O=S(=O)(Cc1ccccc1)N1C[C@@H]2CC=C(c3ccc(CC[NH+]4CCCC4)cc3)[C@@H]2C1 ZINC000040896654 563110450 /nfs/dbraw/zinc/11/04/50/563110450.db2.gz RLAIGUGLSKRKCK-AZGAKELHSA-N 1 0 436.621 4.190 1 0 IIAFRO CC(C)([NH3+])c1ccc(N2CCN(c3nnc(Cc4ccccc4)c4ccccc43)CC2)nc1 ZINC000040973291 563115050 /nfs/dbraw/zinc/11/50/50/563115050.db2.gz WLZLUGVHAHGDCQ-UHFFFAOYSA-N 1 0 438.579 4.136 1 0 IIAFRO COc1cccc2c1O[C@H](c1ccc(OCCC[N@@H+]3CCC[C@H]3C)cc1)[C@H](C)S2(=O)=O ZINC000043010080 563116495 /nfs/dbraw/zinc/11/64/95/563116495.db2.gz FWYZZPBECMKUCM-STSQHVNTSA-N 1 0 445.581 4.244 1 0 IIAFRO O=C(CC1CC[NH+](Cc2ccc(-c3ccc(Cl)cc3)o2)CC1)NC[C@H](O)C(F)(F)F ZINC000043120387 563118813 /nfs/dbraw/zinc/11/88/13/563118813.db2.gz HMBWNNQNRWCNOB-IBGZPJMESA-N 1 0 444.881 4.242 1 0 IIAFRO CC[NH+]1CCN(c2cccc3c2[C@H]2CCC[C@H](c4ccc(OC)c(OC)c4)N2C3=O)CC1 ZINC000045245011 563126314 /nfs/dbraw/zinc/12/63/14/563126314.db2.gz XXLZOSHJTIIOHX-IFMALSPDSA-N 1 0 435.568 4.268 1 0 IIAFRO CCN(CC)C(=O)[C@@H]1CCC[N@H+](CCCCC(=O)Nc2ccc(-c3cccnc3)cc2)C1 ZINC000045301010 563129186 /nfs/dbraw/zinc/12/91/86/563129186.db2.gz AOOVQLHGLQHWGN-HSZRJFAPSA-N 1 0 436.600 4.438 1 0 IIAFRO Fc1ccc(-c2c(-c3ccncc3)nn3c2nccc3C2C[C@H]3CC[C@@H](C2)[NH2+]3)c2c[nH]nc21 ZINC000045303331 563129810 /nfs/dbraw/zinc/12/98/10/563129810.db2.gz QMRARKCWJXXDNO-ALOPSCKCSA-N 1 0 439.498 4.472 1 0 IIAFRO Cc1cc(N(CC(=O)NC2CCCCC2)CC(=O)NC2CCCCC2)c2ccccc2[nH+]1 ZINC000045340015 563131902 /nfs/dbraw/zinc/13/19/02/563131902.db2.gz LIYSWEYDIAOLCO-UHFFFAOYSA-N 1 0 436.600 4.247 1 0 IIAFRO O=C(Nc1ccc(CC[NH2+]C[C@H](O)c2cccnc2)cc1)c1ccccc1-c1ccco1 ZINC000049013726 563135272 /nfs/dbraw/zinc/13/52/72/563135272.db2.gz MPWADXHKWGRJAZ-DEOSSOPVSA-N 1 0 427.504 4.460 1 0 IIAFRO CN(CC[NH+](C)C)c1cc(-c2cn[nH]c2)cc2sc([C@H]3COc4ccccc4C3)nc21 ZINC000049032932 563135965 /nfs/dbraw/zinc/13/59/65/563135965.db2.gz ZXWHNSCCOSNSOJ-GOSISDBHSA-N 1 0 433.581 4.403 1 0 IIAFRO COc1ccc2cc3[n+](cc2c1OC(=O)c1ccccc1)CCc1cc2c(cc1-3)OCO2 ZINC000058581637 563145059 /nfs/dbraw/zinc/14/50/59/563145059.db2.gz OUUPORLAIMDZBG-UHFFFAOYSA-N 1 0 426.448 4.307 1 0 IIAFRO c1cc2cc([C@@H](c3nnnn3Cc3ccccc3)N3CCC[N@@H+](C4CCC4)CC3)ccc2o1 ZINC000058592120 563145624 /nfs/dbraw/zinc/14/56/24/563145624.db2.gz HUDWMNWXZIMODJ-VWLOTQADSA-N 1 0 442.567 4.117 1 0 IIAFRO COc1cc(NC(=O)Nc2nc([C@H]([NH3+])CCc3ccccc3)cs2)cc(OC)c1OC ZINC000061908477 563148982 /nfs/dbraw/zinc/14/89/82/563148982.db2.gz LJDZUKTWYAMHLJ-MRXNPFEDSA-N 1 0 442.541 4.446 3 0 IIAFRO CC[C@@H](Nc1ncnc2sc3c(c21)CCN(C(=O)/C=C/C[NH+](C)C)C3)c1ccccc1 ZINC000064513174 563154065 /nfs/dbraw/zinc/15/40/65/563154065.db2.gz KYAUUVJZDKYWSC-UFUQCMIWSA-N 1 0 435.597 4.257 1 0 IIAFRO CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)C[NH2+]C(C)(C)c1cccc(C(C)(C)C)c1 ZINC000064526871 563154399 /nfs/dbraw/zinc/15/43/99/563154399.db2.gz LDGMEHDJYJLXOB-XZOQPEGZSA-N 1 0 432.555 4.195 1 0 IIAFRO O=C1CCc2ccc(OCCCC[NH+]3CCN(c4cccc5c(F)cccc54)CC3)nc2N1 ZINC000071318368 563162019 /nfs/dbraw/zinc/16/20/19/563162019.db2.gz PZKFEDNPDKFAPL-UHFFFAOYSA-N 1 0 448.542 4.240 1 0 IIAFRO O=C1CCc2ccc(OCCCC[NH+]3CCN(c4ccc(F)c5ccccc54)CC3)nc2N1 ZINC000071318733 563162143 /nfs/dbraw/zinc/16/21/43/563162143.db2.gz SNRFPPXPEBWCDV-UHFFFAOYSA-N 1 0 448.542 4.240 1 0 IIAFRO CN(c1cc2ncc(=O)[nH]c2cc1NC(=[NH2+])NCc1ccc(Cl)cc1)C1CCCCC1 ZINC000072106673 563163051 /nfs/dbraw/zinc/16/30/51/563163051.db2.gz TXWASLYBJIVVNP-UHFFFAOYSA-N 1 0 438.963 4.482 1 0 IIAFRO C[C@@H](CN1CCCC1)[NH2+]C[C@H](O)c1cc(C(F)(F)F)nc2c1cccc2C(F)(F)F ZINC000072182207 563167432 /nfs/dbraw/zinc/16/74/32/563167432.db2.gz GPJLRDHKCWINTI-LRDDRELGSA-N 1 0 435.412 4.380 1 0 IIAFRO Nc1ccc(-c2c[nH]c3ccc(-c4cncc(OC[C@@H]([NH3+])c5ccccc5)n4)cc32)c(F)n1 ZINC000073129823 563168642 /nfs/dbraw/zinc/16/86/42/563168642.db2.gz YGMPEFYYVAJTDF-HXUWFJFHSA-N 1 0 440.482 4.487 1 0 IIAFRO Cc1cccnc1-n1nc(C)c(-c2ccc(OC3CC[NH+](C4CCC4)CC3)cc2)cc1=O ZINC000073198889 563170066 /nfs/dbraw/zinc/17/00/66/563170066.db2.gz UAQXYECCPVCICP-UHFFFAOYSA-N 1 0 430.552 4.307 1 0 IIAFRO CC[NH2+][C@H]1CCc2ccc(CCCNS(=O)(=O)CC3CC3)cc2[C@H]1Cc1ccccc1 ZINC000088260964 563180326 /nfs/dbraw/zinc/18/03/26/563180326.db2.gz FAYUCAHTDVXZKE-FTJBHMTQSA-N 1 0 440.653 4.199 1 0 IIAFRO CC[N@@H+]1CCC[C@@H]1CNC(=O)c1ccc2c(c1)NC(=O)/C(=C/c1cccc(F)c1)S2 ZINC000095557583 563181708 /nfs/dbraw/zinc/18/17/08/563181708.db2.gz SNWYWCATTRKMFA-UZQMFHLOSA-N 1 0 425.529 4.125 1 0 IIAFRO O=C1CN(CC2CC[NH2+]CC2)C(=O)c2ccccc2N1Cc1ccccc1-c1ccccc1 ZINC000095563582 563182919 /nfs/dbraw/zinc/18/29/19/563182919.db2.gz BSKBNDCAPODTIC-UHFFFAOYSA-N 1 0 439.559 4.342 1 0 IIAFRO Cc1cn([C@H]2CCC[N@H+](Cc3cccc(Oc4ccc(Cl)cc4)c3)C2)c(=O)[nH]c1=O ZINC000095576855 563186088 /nfs/dbraw/zinc/18/60/88/563186088.db2.gz GICHQYPJZXPCMX-IBGZPJMESA-N 1 0 425.916 4.128 1 0 IIAFRO COc1ccc2c(c1)CC[C@@H]1C2=NN(C(C)=O)[C@@H]1c1ccc(OCC[NH+]2CCCCC2)cc1 ZINC000096935160 563199450 /nfs/dbraw/zinc/19/94/50/563199450.db2.gz CTEHHBOBZOCAIT-XNMGPUDCSA-N 1 0 447.579 4.430 1 0 IIAFRO Cc1cc(OCc2ccc(C(N)=[NH2+])cc2)cc(OS(=O)(=O)c2ccccc2Cl)c1 ZINC000002009657 562925528 /nfs/dbraw/zinc/92/55/28/562925528.db2.gz GIGFMFHIEVBJAV-UHFFFAOYSA-N 1 0 430.913 4.279 1 0 IIAFRO O=C(c1ccc(-n2c(=O)c3ccccc3[nH]c2=S)cc1)N1CC[NH+](C2CCCCC2)CC1 ZINC000003051798 562932308 /nfs/dbraw/zinc/93/23/08/562932308.db2.gz REWRJMXYIIGPGU-UHFFFAOYSA-N 1 0 448.592 4.139 1 0 IIAFRO NC(=[NH2+])c1cccc(Cn2c(C(=O)NCCc3cccc(Cl)c3)cc3c2cccc3O)c1 ZINC000003831915 562939070 /nfs/dbraw/zinc/93/90/70/562939070.db2.gz DLPDPMIATLUAQK-UHFFFAOYSA-N 1 0 446.938 4.305 1 0 IIAFRO NC(=[NH2+])c1cccc(Cn2c(C(=O)NCc3cccc(Cl)c3)cc3c2cccc3O)c1 ZINC000003831863 562939082 /nfs/dbraw/zinc/93/90/82/562939082.db2.gz NKDGHZPUEJJHPY-UHFFFAOYSA-N 1 0 432.911 4.263 1 0 IIAFRO O=c1c(-c2ccc(OC(F)(F)F)cc2)cccn1[C@@H](C[N@H+]1CC[C@@H](O)C1)c1ccccc1 ZINC000013488473 562989681 /nfs/dbraw/zinc/98/96/81/562989681.db2.gz VQLWORQLQXNPGX-KNQAVFIVSA-N 1 0 444.453 4.070 1 0 IIAFRO COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1c1ccc(C=C(Br)Br)cc1)[NH2+]2 ZINC000013559570 562994033 /nfs/dbraw/zinc/99/40/33/562994033.db2.gz AEYFRZGFXCIRPL-NHIYQJMISA-N 1 0 429.152 4.172 1 0 IIAFRO CN(CCC[N@H+](C)CCN1C(=O)CC2(CCCC2)CC1=O)c1cc(Cl)ccc1Cl ZINC000013560146 562994169 /nfs/dbraw/zinc/99/41/69/562994169.db2.gz ZKXYOSOZCXVQNK-UHFFFAOYSA-N 1 0 440.415 4.461 1 0 IIAFRO COc1cccc2c1CC[C@H]1C[N@H+](CCCCNC(=O)c3ccc4ccccc4c3)CCN21 ZINC000013643284 562998539 /nfs/dbraw/zinc/99/85/39/562998539.db2.gz DZPKRGYYFQWIFE-DEOSSOPVSA-N 1 0 443.591 4.495 1 0 IIAFRO CC[NH+](CC)CC[C@@H](c1ccc2c(c1)OCO2)c1c(OC)cc(OC)c2ccc(=O)oc21 ZINC000013661171 562999693 /nfs/dbraw/zinc/99/96/93/562999693.db2.gz KMJILYDNKNEPQU-KRWDZBQOSA-N 1 0 439.508 4.403 3 0 IIAFRO C[C@@H]1CN(C(=O)N2Cc3c(-c4ccc(F)cc4)ncn3-c3ccc(F)cc32)C[C@H](C)[N@H+]1C ZINC000013758946 563004686 /nfs/dbraw/zinc/00/46/86/563004686.db2.gz WTZPZKVXLNWNIL-IYBDPMFKSA-N 1 0 437.494 4.282 1 0 IIAFRO COc1cccc2c1ccc(=O)n2CCC[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000013803896 563008226 /nfs/dbraw/zinc/00/82/26/563008226.db2.gz UPMTXQBFGGSRSD-UHFFFAOYSA-N 1 0 445.485 4.241 1 0 IIAFRO O=C1N(CCC2CC[NH+](C[C@@H]3COc4ccccc4O3)CC2)CCN1c1ccc(F)cc1 ZINC000013813755 563009153 /nfs/dbraw/zinc/00/91/53/563009153.db2.gz CUKKDSZGDDPEQR-JOCHJYFZSA-N 1 0 439.531 4.010 1 0 IIAFRO [NH2+]=C(NCCCc1c[nH]cn1)NCC[C@H](c1cc(Cl)cc(Cl)c1)c1ccccn1 ZINC000013816136 563009261 /nfs/dbraw/zinc/00/92/61/563009261.db2.gz IKUJLRABEABAKF-LJQANCHMSA-N 1 0 431.371 4.380 1 0 IIAFRO [NH2+]=C(NCCCc1c[nH]cn1)NCC[C@H](c1ccccn1)c1ccc(Cl)cc1Cl ZINC000013816149 563009273 /nfs/dbraw/zinc/00/92/73/563009273.db2.gz XRPIJWCQNWUHIE-SFHVURJKSA-N 1 0 431.371 4.380 1 0 IIAFRO COc1ccc(C2=NN(C3CCCCCC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OCC[NH+](C)C ZINC000013863466 563013336 /nfs/dbraw/zinc/01/33/36/563013336.db2.gz WKGDJVQGCMFBLM-FCHUYYIVSA-N 1 0 439.600 4.487 1 0 IIAFRO CCn1c2ccc(-c3c(-c4ccc(F)cc4)ncn3C3CC[NH2+]CC3)cc2n(CC)c1=O ZINC000014958601 563015976 /nfs/dbraw/zinc/01/59/76/563015976.db2.gz ALSLBGMJJSQHNV-UHFFFAOYSA-N 1 0 433.531 4.437 1 0 IIAFRO COc1cc(CN2CCC[C@@H]([NH+]3CCN(c4ccccc4C)CC3)C2)cc(Cl)c1O ZINC000019836507 563023176 /nfs/dbraw/zinc/02/31/76/563023176.db2.gz YKONSQOOTQAPKJ-HXUWFJFHSA-N 1 0 429.992 4.149 3 0 IIAFRO c1ccc2c(c1)Sc1ccccc1N2CCCN1CC[NH+](CCC2OCCCO2)CC1 ZINC000022463277 563025677 /nfs/dbraw/zinc/02/56/77/563025677.db2.gz ZUXIYCHITJQXIU-UHFFFAOYSA-N 1 0 439.625 4.450 1 0 in-man IIAFRO O[C@H](COc1cccc2[nH]ccc21)CN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000022934124 563026457 /nfs/dbraw/zinc/02/64/57/563026457.db2.gz KVHWZNMVDRUPSD-DEOSSOPVSA-N 1 0 441.575 4.315 1 0 IIAFRO O=C1CC2(CCCC2)CC(=O)N1CCCC[NH2+]C[C@@H]1COc2cc3ccccc3cc2O1 ZINC000026024802 563028761 /nfs/dbraw/zinc/02/87/61/563028761.db2.gz OFSGHWHEMBRMFA-OAQYLSRUSA-N 1 0 436.552 4.059 1 0 IIAFRO O=C1OCCN1CCC[NH+]1CCN([C@H]2C[C@H](c3ccc(F)cc3)c3ccc(F)cc32)CC1 ZINC000026378154 563031237 /nfs/dbraw/zinc/03/12/37/563031237.db2.gz QXTIGKAEHWCSKP-VWNXMTODSA-N 1 0 441.522 4.001 1 0 IIAFRO COc1ccc(-c2ccccc2)cc1C(=O)CCCC[NH+]1CCC2(CC1)NC(=O)NC2=O ZINC000026654551 563034796 /nfs/dbraw/zinc/03/47/96/563034796.db2.gz JEBVCVUBEGERDC-UHFFFAOYSA-N 1 0 435.524 4.230 1 0 IIAFRO CC(C)[C@H](C[N@@H+]1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)CCc1cccc(O)c1 ZINC000027559735 563044143 /nfs/dbraw/zinc/04/41/43/563044143.db2.gz DFBGQGLHDQXMIG-QOAWAWRESA-N 1 0 438.612 4.471 1 0 IIAFRO COc1ccc(C(=O)C2=[N+](C)CCc3cc(OCc4ccccc4)c(OC)cc32)cc1OC ZINC000027561323 563044191 /nfs/dbraw/zinc/04/41/91/563044191.db2.gz GXTABJYCMZXUHZ-UHFFFAOYSA-N 1 0 446.523 4.162 1 0 IIAFRO CC[NH+](CC)CCN1c2ccc(Cl)cc2S[C@H](c2ccc(OC)cc2)[C@@H](O)C1=O ZINC000027736396 563046302 /nfs/dbraw/zinc/04/63/02/563046302.db2.gz QDYPFYYQCPPKQF-NHCUHLMSSA-N 1 0 434.989 4.231 1 0 IIAFRO CCC(=O)N(c1ccccc1)C1(COC)CC[NH+](C[C@H](OC)c2scnc2C)CC1 ZINC000027984501 563048769 /nfs/dbraw/zinc/04/87/69/563048769.db2.gz LDPBLXUOCDBXEC-FQEVSTJZSA-N 1 0 431.602 4.063 1 0 IIAFRO NC(=[NH2+])SCCOc1oc(=O)c2cc(NC(=O)Nc3ccccc3)ccc2c1Cl ZINC000028758787 563063595 /nfs/dbraw/zinc/06/35/95/563063595.db2.gz FIVWBAALLYBTLM-UHFFFAOYSA-N 1 0 432.889 4.096 1 0 IIAFRO C[NH+](C)Cc1ccn2c(c1)nc(-c1ccc(F)cc1)c2-c1ccnc(NC(=O)C2CC2)n1 ZINC000028963725 563070920 /nfs/dbraw/zinc/07/09/20/563070920.db2.gz QNIFAASGNLDODC-UHFFFAOYSA-N 1 0 430.487 4.008 1 0 IIAFRO C[NH+](C)Cc1ccn2c(c1)nc(-c1ccc(F)c(Br)c1)c2-c1ccnc(N)n1 ZINC000028963811 563070924 /nfs/dbraw/zinc/07/09/24/563070924.db2.gz BKJWKUMTUMMVEZ-UHFFFAOYSA-N 1 0 441.308 4.004 1 0 IIAFRO CCOC(=O)N1CC[NH+](CCCCCCNc2cc(OC)cc3c(C)ccnc23)CC1 ZINC000029563364 563082502 /nfs/dbraw/zinc/08/25/02/563082502.db2.gz NLODDZOGJXTAIY-UHFFFAOYSA-N 1 0 428.577 4.298 1 0 IIAFRO O[C@@H](Cn1c2ccccc2c2ccccc21)C[NH+]1CCN(CCCc2ccccc2)CC1 ZINC000034012150 563085220 /nfs/dbraw/zinc/08/52/20/563085220.db2.gz VOIDYPPBGZRJMW-XMMPIXPASA-N 1 0 427.592 4.406 1 0 IIAFRO Cc1ccccc1[C@]1(O)CCCC[C@H]1[NH+]1CCC2(CC1)C(=O)NC[C@H]2c1ccc(F)cc1 ZINC000038147535 563096311 /nfs/dbraw/zinc/09/63/11/563096311.db2.gz YOPNTSIGLQHKEH-CLCZQPDDSA-N 1 0 436.571 4.260 1 0 IIAFRO Cc1cccc([C@]2(O)CCCC[C@H]2[NH+]2CCC3(CC2)C(=O)NC[C@H]3c2ccc(F)cc2)c1 ZINC000038147531 563096363 /nfs/dbraw/zinc/09/63/63/563096363.db2.gz UYYIDOZWUDXOBN-CLCZQPDDSA-N 1 0 436.571 4.260 1 0 IIAFRO COCC[NH2+][C@@H](C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1 ZINC000040565915 563104884 /nfs/dbraw/zinc/10/48/84/563104884.db2.gz WWZXZHZROHSAAX-QGZVFWFLSA-N 1 0 434.380 4.318 1 0 IIAFRO O=C1OCCN1C1CC[NH+](CCOc2ccc(Oc3nc4ccccc4s3)cc2)CC1 ZINC000040896899 563110592 /nfs/dbraw/zinc/11/05/92/563110592.db2.gz WJHNHOUMKXMLGR-UHFFFAOYSA-N 1 0 439.537 4.384 1 0 IIAFRO COc1cc2c(cc1OCC[NH2+]C1CC1)ncc(C(N)=O)c2Nc1ccc(F)c(Cl)c1 ZINC000040936739 563112872 /nfs/dbraw/zinc/11/28/72/563112872.db2.gz ABKRRHKOOYNBDC-UHFFFAOYSA-N 1 0 444.894 4.009 1 0 IIAFRO CN(Cc1ccc(F)cc1)c1ccc2ncc(-c3ccc(C[NH+]4CCC(O)CC4)cc3)n2n1 ZINC000040976390 563115345 /nfs/dbraw/zinc/11/53/45/563115345.db2.gz FEOIHIRAFQRGFU-UHFFFAOYSA-N 1 0 445.542 4.129 1 0 IIAFRO O=C(NC1CC[NH+](CCc2c[nH]c3ccc(F)cc23)CC1)c1nc(-c2ccccc2)c[nH]1 ZINC000045189458 563123186 /nfs/dbraw/zinc/12/31/86/563123186.db2.gz BQNDQDQPDLRGFM-UHFFFAOYSA-N 1 0 431.515 4.134 1 0 IIAFRO O=C(N[C@@H](Cc1ccccc1)[C@H](O)C[NH2+]CCC(F)(F)F)c1cccc(CCC2CC2)c1 ZINC000045195128 563124454 /nfs/dbraw/zinc/12/44/54/563124454.db2.gz WWAVDHMIDNYLGR-XZOQPEGZSA-N 1 0 448.529 4.273 1 0 IIAFRO O=C1COc2ccccc2N1CCN1CCC([NH2+]Cc2ccc(-c3cccs3)cc2)CC1 ZINC000045201258 563124661 /nfs/dbraw/zinc/12/46/61/563124661.db2.gz KUXGCEJWYRKIJB-UHFFFAOYSA-N 1 0 447.604 4.395 1 0 IIAFRO CCC[C@@H](C)Nc1nc(N[C@@H](CC(C)C)C(=O)NCCOc2ccccc2)cc(C)[nH+]1 ZINC000045201832 563124793 /nfs/dbraw/zinc/12/47/93/563124793.db2.gz HRKKDVOYJFIZRN-NQIIRXRSSA-N 1 0 427.593 4.407 1 0 IIAFRO O=c1[nH]c2cccc(OC3CC[NH+](C[C@H]4CCc5[nH]c6ccc(F)cc6c5C4)CC3)c2o1 ZINC000045245748 563126637 /nfs/dbraw/zinc/12/66/37/563126637.db2.gz LFIZODYQZSDNLI-HNNXBMFYSA-N 1 0 435.499 4.390 1 0 IIAFRO C[C@H](Cc1ccc(OCCCCOc2ccccc2)cc1)[NH2+]CCCN1CCOCC1 ZINC000045325215 563131032 /nfs/dbraw/zinc/13/10/32/563131032.db2.gz LFNIVEYIUGNFLE-HSZRJFAPSA-N 1 0 426.601 4.168 1 0 IIAFRO C[NH+]1CCN(c2ccc(-c3cnc4c(c3)[C@H](Cc3cc(F)ccc3F)CCN4)cn2)CC1 ZINC000049808510 563140338 /nfs/dbraw/zinc/14/03/38/563140338.db2.gz AICITFZVAAKYOZ-KRWDZBQOSA-N 1 0 435.522 4.316 1 0 IIAFRO CCCCN(C)C(=O)c1ccc(Nc2nc([C@H]([NH3+])COCc3ccccc3)cs2)nc1 ZINC000061898768 563147706 /nfs/dbraw/zinc/14/77/06/563147706.db2.gz DYJZPJCQMKXZEW-LJQANCHMSA-N 1 0 439.585 4.370 3 0 IIAFRO Cc1c(F)cccc1Cc1c(C(=O)N2CC[NH2+]CC2)c2ccc(O)cc2n1-c1ccccc1 ZINC000064504093 563153891 /nfs/dbraw/zinc/15/38/91/563153891.db2.gz NMXIZGRVJQTWOP-UHFFFAOYSA-N 1 0 443.522 4.420 1 0 IIAFRO CC[C@H](C(=O)Nc1ccc(N2CCC([NH2+]CC3CC3)CC2)c(Cl)c1)c1ncccn1 ZINC000064573172 563156392 /nfs/dbraw/zinc/15/63/92/563156392.db2.gz XOYLQZAIBBYCBZ-IBGZPJMESA-N 1 0 427.980 4.231 1 0 IIAFRO CN1CC[NH+](CCCCOc2ccccc2NC(=O)NC23CC4CC(CC(C4)C2)C3)CC1 ZINC000066058895 563156903 /nfs/dbraw/zinc/15/69/03/563156903.db2.gz ZKCNIXIETHVZQO-UHFFFAOYSA-N 1 0 440.632 4.183 1 0 IIAFRO C[C@H](C[NH2+]C1CCC1)NC[C@@H](O)c1cc(C(F)(F)F)nc2c1cccc2C(F)(F)F ZINC000072180009 563166734 /nfs/dbraw/zinc/16/67/34/563166734.db2.gz XWBMANYPQKGJFZ-BDJLRTHQSA-N 1 0 435.412 4.426 1 0 IIAFRO Cc1c(F)cccc1Cc1c(C(=O)N2CC[NH2+]CC2)c2ccncc2n1-c1ccccc1 ZINC000072180333 563166836 /nfs/dbraw/zinc/16/68/36/563166836.db2.gz SBBODXSOBKNATM-UHFFFAOYSA-N 1 0 428.511 4.109 1 0 IIAFRO Cc1c(F)cccc1Oc1c(C(=O)N2CC[NH2+]CC2)c2cccnc2n1-c1ccccc1 ZINC000072181159 563167147 /nfs/dbraw/zinc/16/71/47/563167147.db2.gz JVHGQRPZNPTLKM-UHFFFAOYSA-N 1 0 430.483 4.311 1 0 IIAFRO Cc1cccc(C)c1Oc1c(C(=O)N2CC[NH2+]CC2)c2ccncc2n1-c1ccccc1 ZINC000072184139 563167794 /nfs/dbraw/zinc/16/77/94/563167794.db2.gz NQBASSXPLSDNHE-UHFFFAOYSA-N 1 0 426.520 4.480 1 0 IIAFRO NC(=O)c1cccc(N2CCC([NH2+][C@@H](c3cccnc3)c3ccc(Cl)cc3F)CC2)c1 ZINC000072184888 563167855 /nfs/dbraw/zinc/16/78/55/563167855.db2.gz KEPRPJWFKRXOAR-QHCPKHFHSA-N 1 0 438.934 4.321 1 0 IIAFRO NC(=O)c1cccc(N2CCC([NH2+][C@H](c3cccnc3)c3ccc(Cl)cc3F)CC2)c1 ZINC000072184889 563167859 /nfs/dbraw/zinc/16/78/59/563167859.db2.gz KEPRPJWFKRXOAR-HSZRJFAPSA-N 1 0 438.934 4.321 1 0 IIAFRO C[C@@H]1CC[C@H](N2CC[C@]3(C2)CN(C(=O)c2cc4ccc(F)cc4[nH]2)c2ccccc23)C[NH2+]1 ZINC000073239917 563171191 /nfs/dbraw/zinc/17/11/91/563171191.db2.gz MYPHZBOANNRFAS-FHLBMDLUSA-N 1 0 432.543 4.051 1 0 IIAFRO CCCCOc1ccc2cc(-c3nn(CC4CC[NH2+]CC4)c4ncnc(N)c34)ccc2c1 ZINC000084723949 563178124 /nfs/dbraw/zinc/17/81/24/563178124.db2.gz XHRZOMIMLIVCLD-UHFFFAOYSA-N 1 0 430.556 4.407 1 0 IIAFRO CC(C)(C[NH3+])COc1c(Br)ccc2ccc(-c3nnc4ccccn43)nc21 ZINC000096175018 563196140 /nfs/dbraw/zinc/19/61/40/563196140.db2.gz UHYACKXUWYSKIU-UHFFFAOYSA-N 1 0 426.318 4.071 1 0 IIAFRO C[C@H]1[C@H]2[C@@H](O[C@]13CC[C@@H](C)C[NH2+]3)[C@@H](O)[C@H]1[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]21C ZINC000095912240 291384852 /nfs/dbraw/zinc/38/48/52/291384852.db2.gz FBBNBCYJERUAGT-VCUHZSQTSA-N 1 0 431.661 4.338 1 0 biogenic,in-vitro IIAFRO CCOC(=O)c1noc2nc(C)nc(NCC3CC[NH+](Cc4ccc(Cl)cc4)CC3)c21 ZINC000021539144 521607130 /nfs/dbraw/zinc/60/71/30/521607130.db2.gz KKJOKPAVVMQKOC-UHFFFAOYSA-N 1 0 443.935 4.080 1 0 IIAFRO C[NH+](C)C/C=C/C(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1 ZINC000001494103 562922352 /nfs/dbraw/zinc/92/23/52/562922352.db2.gz ZCIXBBSRVLSRJQ-QPJJXVBHSA-N 1 0 426.318 4.192 1 0 in-vivo IIAFRO CC[NH+](CC)C[C@H](NC(=O)c1ccc(NS(C)(=O)=O)cc1)c1cccc2ccccc21 ZINC000001533205 562922438 /nfs/dbraw/zinc/92/24/38/562922438.db2.gz RYRRTFOXOGWBBY-QHCPKHFHSA-N 1 0 439.581 4.024 1 0 IIAFRO NC(=[NH2+])c1cccc(Cn2c(C(=O)NCc3ccnc4ccccc34)cc3c2cccc3O)c1 ZINC000003815854 562938602 /nfs/dbraw/zinc/93/86/02/562938602.db2.gz YKXAYLXFMCAUKY-UHFFFAOYSA-N 1 0 449.514 4.157 1 0 IIAFRO CC[NH+](CC)CCC[C@H](C)n1c2nc(C)nc(N3CCOCC3)c2nc1-c1ccccc1 ZINC000008017334 562948843 /nfs/dbraw/zinc/94/88/43/562948843.db2.gz JLLNQGPCINPOPD-IBGZPJMESA-N 1 0 436.604 4.321 1 0 IIAFRO CCn1c2ccccc2c2sc(C(=O)N(CC[NH+](C)C)Cc3ccccc3)cc2c1=O ZINC000008599050 562954573 /nfs/dbraw/zinc/95/45/73/562954573.db2.gz IKUVIERWOZKGJD-UHFFFAOYSA-N 1 0 433.577 4.440 1 0 IIAFRO Cc1cc2nc(N3CCC([NH2+][C@@H](C)c4nc(-c5ccccn5)no4)CC3)nc(C)c2cc1C ZINC000011995740 562980237 /nfs/dbraw/zinc/98/02/37/562980237.db2.gz YTLSHGNGHIGPGE-SFHVURJKSA-N 1 0 443.555 4.320 1 0 IIAFRO Cc1c(-c2ccccc2F)c(=O)n(C[C@H]([NH3+])c2ccccc2)c(=O)n1Cc1cccc(F)c1 ZINC000013609688 562997712 /nfs/dbraw/zinc/99/77/12/562997712.db2.gz SEYOJLYQIAAVHG-QHCPKHFHSA-N 1 0 447.485 4.012 1 0 IIAFRO O=C(CC[C@H]1CCC[N@H+](Cc2ccc3c(c2)OCCO3)C1)NCc1ccc(F)c(F)c1 ZINC000013637006 562998342 /nfs/dbraw/zinc/99/83/42/562998342.db2.gz CNDGIAMBNKDVEK-QGZVFWFLSA-N 1 0 430.495 4.045 3 0 IIAFRO COc1cc(OC)c([C@H](CC[NH+]2CCCC2)c2ccc3c(c2)OCO3)c2oc(=O)ccc12 ZINC000013661168 562999680 /nfs/dbraw/zinc/99/96/80/562999680.db2.gz VWXRULOKHPLOIR-QGZVFWFLSA-N 1 0 437.492 4.157 3 0 IIAFRO NC1=[NH+]C[C@@H](Cc2ccc(O)cc2)N1CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000013662113 562999891 /nfs/dbraw/zinc/99/98/91/562999891.db2.gz KQKWGPIBEGEBFO-MRXNPFEDSA-N 1 0 431.380 4.214 3 0 IIAFRO O=C(c1ccc(Cl)c(Cl)c1)N1CCC(C[NH2+]Cc2cccc(-c3ncc[nH]3)n2)CC1 ZINC000013782352 563006830 /nfs/dbraw/zinc/00/68/30/563006830.db2.gz MFVMDLRHMCIQDH-UHFFFAOYSA-N 1 0 444.366 4.421 1 0 IIAFRO CN(Cc1ccsc1)C1CC[NH+](CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1 ZINC000013802494 563008010 /nfs/dbraw/zinc/00/80/10/563008010.db2.gz RLXVWSMPJVSNFH-UHFFFAOYSA-N 1 0 434.613 4.339 1 0 IIAFRO C[C@H](C[NH+]1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)c1ccccc1 ZINC000022939260 563026695 /nfs/dbraw/zinc/02/66/95/563026695.db2.gz RDJZKBHLFPKGGZ-OAQYLSRUSA-N 1 0 428.584 4.103 1 0 IIAFRO O=C1CC2(CCCC2)CC(=O)N1CCCC[NH2+]C[C@@H]1COc2ccc3ccccc3c2O1 ZINC000026028473 563028835 /nfs/dbraw/zinc/02/88/35/563028835.db2.gz VFKQPDBDZNBCKD-HXUWFJFHSA-N 1 0 436.552 4.059 1 0 IIAFRO Cc1c(-c2ccccc2F)c(=O)n(C[C@H]([NH3+])c2ccccc2)c(=O)n1[C@@H](C)c1ccccc1 ZINC000026385777 563031521 /nfs/dbraw/zinc/03/15/21/563031521.db2.gz ZYLFHFHILRRKIV-UUOWRZLLSA-N 1 0 443.522 4.434 1 0 IIAFRO O=C(C[NH2+]CC1CC1)N1CCC(CNc2nc3c(s2)CCCc2ccc(F)cc2-3)CC1 ZINC000026497691 563032636 /nfs/dbraw/zinc/03/26/36/563032636.db2.gz OQKJWWIZEXVZPT-UHFFFAOYSA-N 1 0 442.604 4.088 1 0 IIAFRO O[C@@H](Cn1ccc2ccccc21)C[NH+]1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000026576345 563033747 /nfs/dbraw/zinc/03/37/47/563033747.db2.gz KHRFUGBLQLKPKV-AREMUKBSSA-N 1 0 425.576 4.409 1 0 IIAFRO [NH3+]CCNC(=O)c1cc(-c2c[nH]c3ccc(Br)cc32)nc2cc(Cl)ccc21 ZINC000026647535 563034570 /nfs/dbraw/zinc/03/45/70/563034570.db2.gz KGIMEJPKFQOIOX-UHFFFAOYSA-N 1 0 443.732 4.488 1 0 IIAFRO COc1cccc(OC)c1OCC[NH2+]C[C@H]1C(=O)c2ccccc2O[C@@H]1c1ccccc1 ZINC000026741980 563036244 /nfs/dbraw/zinc/03/62/44/563036244.db2.gz PUAAUDBUJSSOLX-NBGIEHNGSA-N 1 0 433.504 4.305 1 0 IIAFRO CN1c2ccccc2C(c2ccccc2F)=[NH+]C[C@H]1CNC(=O)Cc1c[nH]c2ccccc12 ZINC000027520912 563042723 /nfs/dbraw/zinc/04/27/23/563042723.db2.gz BAYFEFXAUQUWCZ-LJQANCHMSA-N 1 0 440.522 4.322 1 0 IIAFRO COc1ccc2c3c1O[C@H]1C=C([C@@H](O)CCCc4ccccc4)C[C@H]4[C@@H](C2)[N@@H+](C)CC[C@]314 ZINC000027720957 563045868 /nfs/dbraw/zinc/04/58/68/563045868.db2.gz GVQYWTYGEXPKAL-XSTRVSSKSA-N 1 0 431.576 4.284 1 0 IIAFRO COc1ccc2c3c1O[C@H]1C=C([C@H](O)CCCc4ccccc4)C[C@H]4[C@@H](C2)[N@@H+](C)CC[C@]314 ZINC000027728921 563046128 /nfs/dbraw/zinc/04/61/28/563046128.db2.gz GVQYWTYGEXPKAL-RRHWIYSRSA-N 1 0 431.576 4.284 1 0 IIAFRO COc1cc2oc(=O)c3c(c2cc1OC)CCN(CC[NH+]1C(C)(C)CCCC1(C)C)C3 ZINC000027745391 563046603 /nfs/dbraw/zinc/04/66/03/563046603.db2.gz YSFBKDIJQZDTKA-UHFFFAOYSA-N 1 0 428.573 4.211 1 0 IIAFRO COc1ccccc1N1CC[NH+](CC[C@H]2OC(C)(C)Cc3cc(OC)c(OC)cc32)CC1 ZINC000027882043 563047834 /nfs/dbraw/zinc/04/78/34/563047834.db2.gz KNNJCPUQROMMIJ-JOCHJYFZSA-N 1 0 440.584 4.317 1 0 IIAFRO COc1cc2c(cc1OC)[C@H](CC[NH+]1CCN(c3ccc(F)cc3)CC1)OC(C)(C)C2 ZINC000027894074 563048075 /nfs/dbraw/zinc/04/80/75/563048075.db2.gz NSKUDJHDLLANRG-QFIPXVFZSA-N 1 0 428.548 4.448 1 0 IIAFRO CCCCC[C@H](O)/C=C/[C@H]1[C@H](SCC[NH3+])CC(=O)[C@@H]1C/C=C\CCCC(=O)OC ZINC000028013149 563049793 /nfs/dbraw/zinc/04/97/93/563049793.db2.gz JHWCSDFVNQLTJX-IEYOOLRKSA-N 1 0 425.635 4.039 1 0 IIAFRO CN(C(=O)[C@@H](NC(=O)c1ccccc1)c1ccccc1)[C@H](C[NH+]1CCCC1)c1ccccc1 ZINC000028134376 563051438 /nfs/dbraw/zinc/05/14/38/563051438.db2.gz MHCFBHSRMGVXJO-FTJBHMTQSA-N 1 0 441.575 4.453 1 0 IIAFRO O=S(=O)(Nc1cccc(Oc2ccccc2)c1)N1CCC([NH2+]Cc2ccccc2)CC1 ZINC000028563064 563057655 /nfs/dbraw/zinc/05/76/55/563057655.db2.gz PYRYMBWPPNYKNH-UHFFFAOYSA-N 1 0 437.565 4.390 1 0 IIAFRO Cc1cc(-c2ccc3c(c2)CC[N@H+](CCCSc2nnc(C(C)C)n2C)CC3)no1 ZINC000028712480 563062955 /nfs/dbraw/zinc/06/29/55/563062955.db2.gz XOPUTZJGNOKLDY-UHFFFAOYSA-N 1 0 425.602 4.485 1 0 IIAFRO CC[N@H+](CCCOC(=O)c1ccc(OC)c(OC)c1)[C@@H]1CCc2cc(OC)ccc2C1 ZINC000028766409 563064062 /nfs/dbraw/zinc/06/40/62/563064062.db2.gz BQVMKOAOFHPSKL-OAQYLSRUSA-N 1 0 427.541 4.139 1 0 IIAFRO CN(C(=O)C1CCCCC1)c1ccc2c(c1)nc(NC(=O)c1cccs1)n2CCC[NH3+] ZINC000028822801 563065796 /nfs/dbraw/zinc/06/57/96/563065796.db2.gz PNKZMKLBCXJMOP-UHFFFAOYSA-N 1 0 439.585 4.242 1 0 IIAFRO [NH3+]CCCn1c2ccc(NC(=O)C3CCCCC3)cc2nc1NC(=O)c1cccs1 ZINC000028822800 563065815 /nfs/dbraw/zinc/06/58/15/563065815.db2.gz WXXWTZZAPUCLIM-UHFFFAOYSA-N 1 0 425.558 4.218 1 0 IIAFRO COc1ccc2nccc([C@H]3CN(CCC[NH2+]Cc4cc5ccccc5[nH]4)C(=O)O3)c2c1 ZINC000028892356 563068493 /nfs/dbraw/zinc/06/84/93/563068493.db2.gz AQOIKSICNYLNIQ-XMMPIXPASA-N 1 0 430.508 4.398 1 0 IIAFRO COc1ccc(C(=O)Nc2cc(Br)c3c(c2)C[NH2+]CC3)cc1C(F)(F)F ZINC000034047042 563085358 /nfs/dbraw/zinc/08/53/58/563085358.db2.gz NUQIWUDCYUVVRC-UHFFFAOYSA-N 1 0 429.236 4.375 1 0 IIAFRO COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1c1ccc(C(C)C)c(I)c1)[N@@H+]2C ZINC000039065086 563098726 /nfs/dbraw/zinc/09/87/26/563098726.db2.gz OPYJLQBLPXEIHM-NZPGVSJUSA-N 1 0 427.326 4.154 1 0 IIAFRO CC[NH+](CC)CCCN1C(=O)C2=C(C1=O)N1c3ccccc3C[C@@H]1c1cccc3ccn2c31 ZINC000040404388 563101182 /nfs/dbraw/zinc/10/11/82/563101182.db2.gz AOZADKZIGWYTEY-JOCHJYFZSA-N 1 0 440.547 4.028 1 0 IIAFRO C[n+]1cccc2cc(NC(=O)[C@H](Cc3ccccc3)NC(=O)OCc3ccccc3)ccc21 ZINC000040504111 563104253 /nfs/dbraw/zinc/10/42/53/563104253.db2.gz HXPFXCCMAXJJHV-DEOSSOPVSA-O 1 0 440.523 4.141 1 0 IIAFRO CC(C)[C@H](C[N@@H+]1CC[C@@](C)(c2cccc(O)c2)[C@H](C)C1)NC(=O)CCc1ccccc1O ZINC000040719876 563105996 /nfs/dbraw/zinc/10/59/96/563105996.db2.gz WSUCZJGZHUFDQE-WMVAVLGLSA-N 1 0 438.612 4.471 1 0 IIAFRO [NH3+][C@H](CNC(=O)c1cc(Br)c(-c2ccnc3[nH]ccc32)s1)c1ccccc1 ZINC000040894970 563110339 /nfs/dbraw/zinc/11/03/39/563110339.db2.gz KBDZNPZEVVOHHM-MRXNPFEDSA-N 1 0 441.354 4.484 1 0 IIAFRO COc1cccc2c1O[C@@H](c1ccc(OCCC[NH+]3CCCCC3)cc1)[C@@H](C)S2(=O)=O ZINC000043017662 563116964 /nfs/dbraw/zinc/11/69/64/563116964.db2.gz DVRYVDLSLSFVCU-WZONZLPQSA-N 1 0 445.581 4.246 1 0 IIAFRO Cc1nn(C2CCCCC2)c2sc(C(=O)NC3CCC([NH+]4CCOCC4)CC3)cc12 ZINC000043102211 563118680 /nfs/dbraw/zinc/11/86/80/563118680.db2.gz OVWCBUHOKLCTEP-UHFFFAOYSA-N 1 0 430.618 4.285 1 0 IIAFRO CN(c1cc(NC(=O)c2ccc(F)cc2)ccn1)C1CC[NH+](Cc2cccc(O)c2)CC1 ZINC000045228002 563125653 /nfs/dbraw/zinc/12/56/53/563125653.db2.gz JXBFUSRTMOBGSW-UHFFFAOYSA-N 1 0 434.515 4.279 1 0 IIAFRO CC(C)(C)[N@H+]1C[C@@H](c2ccc(F)cc2F)[C@H](C(=O)N2CCC(O)(c3ccccc3)CC2)C1 ZINC000049112875 563138352 /nfs/dbraw/zinc/13/83/52/563138352.db2.gz MHIILDKFLFPQES-FCHUYYIVSA-N 1 0 442.550 4.289 1 0 IIAFRO CC[NH+]1CCN(c2ccc(C(=O)Nc3ccc(Cl)c(-c4ccccn4)c3)c(C)n2)CC1 ZINC000064527537 563154586 /nfs/dbraw/zinc/15/45/86/563154586.db2.gz SGQXNCAJHNLGJT-UHFFFAOYSA-N 1 0 435.959 4.500 1 0 IIAFRO CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)C[NH2+]C1(c2cccc(C(C)(C)C)c2)CCC1 ZINC000064527893 563154649 /nfs/dbraw/zinc/15/46/49/563154649.db2.gz CQJCMAHTSPVMHW-BJKOFHAPSA-N 1 0 444.566 4.339 1 0 IIAFRO Cc1ccc(-c2c(C[NH3+])c(CC(C)C)nc(C)c2CC(=O)Nc2cccc(C(N)=O)c2)cc1 ZINC000066156814 563159721 /nfs/dbraw/zinc/15/97/21/563159721.db2.gz GODGBHOSLBBTQI-UHFFFAOYSA-N 1 0 444.579 4.303 1 0 IIAFRO CC(C)[N@@H+]1CCC[C@@H]1CNC(=O)N1CCC(c2nc(-c3ccc4ccccc4n3)no2)CC1 ZINC000072181242 563167153 /nfs/dbraw/zinc/16/71/53/563167153.db2.gz DRWUWKNCGVEWML-HXUWFJFHSA-N 1 0 448.571 4.047 1 0 IIAFRO CC(C)[N@@H+]1CCC[C@H](COC(=O)c2ccccc2N2C(=O)C[C@H](Cc3ccccc3)C2=O)C1 ZINC000073198375 563170014 /nfs/dbraw/zinc/17/00/14/563170014.db2.gz OEGVJZFGLYQAFE-VXKWHMMOSA-N 1 0 448.563 4.086 1 0 IIAFRO O=C(c1cc2cc(Cl)ccc2[nH]1)N1C[C@]2(CCN([C@H]3CCC[NH2+]C3)C2)c2ccccc21 ZINC000073240687 563171371 /nfs/dbraw/zinc/17/13/71/563171371.db2.gz YVMHHVZDNUCECN-UQBPGWFLSA-N 1 0 434.971 4.177 1 0 IIAFRO CCOc1ccc2cc(-c3nn(CCC4CC[NH+](C)CC4)c4ncnc(N)c34)ccc2c1 ZINC000084672320 563175612 /nfs/dbraw/zinc/17/56/12/563175612.db2.gz VMJDTDAOGXXLRF-UHFFFAOYSA-N 1 0 430.556 4.359 1 0 IIAFRO Cn1ccc(-c2cc(Nc3ccc4[nH+]c(-c5ccc(F)cc5)cc(N)c4c3)nc(N)n2)n1 ZINC000095573613 563185143 /nfs/dbraw/zinc/18/51/43/563185143.db2.gz ANOJNLCFPCBZPE-UHFFFAOYSA-N 1 0 426.459 4.139 1 0 IIAFRO CCN(C(=O)c1ccc(-c2cccc(F)c2)nc1)c1ccc(CN2CC[NH2+][C@@H](C)C2)cc1 ZINC000095598499 563192175 /nfs/dbraw/zinc/19/21/75/563192175.db2.gz QDBLGFSHYAVWCO-IBGZPJMESA-N 1 0 432.543 4.348 1 0 IIAFRO C/C=C/c1ccc([C@H]2[C@H](CO)[N@H+]3CCCCN(C(=O)Nc4ccc(OC)cc4)C[C@H]23)cc1 ZINC000095605191 563193879 /nfs/dbraw/zinc/19/38/79/563193879.db2.gz RZMBMSVRIOKJNG-PUDUKCIHSA-N 1 0 435.568 4.185 1 0 IIAFRO CS(=O)(=O)Nc1ccc(-c2ccnc(Nc3ccc(C[NH+]4CCCCC4)cc3)n2)cc1 ZINC000096315966 581098426 /nfs/dbraw/zinc/09/84/26/581098426.db2.gz YATMAUBCVFJJHK-UHFFFAOYSA-N 1 0 437.569 4.245 1 0 IIAFRO CC[NH+]1CCN(c2cc(C)c3cc(NC(=O)COc4ccc(Cl)cc4)ccc3n2)CC1 ZINC000013581278 535743007 /nfs/dbraw/zinc/74/30/07/535743007.db2.gz UUCCOLYYQJSQJL-UHFFFAOYSA-N 1 0 438.959 4.356 1 0 IIAFRO COc1ccc(CNC(=O)[C@@H](C)[C@@H]2CCc3c(C)cc(OCC[NH+](C)C)c(C)c3C2)cc1 ZINC000004222669 562942773 /nfs/dbraw/zinc/94/27/73/562942773.db2.gz PEQPLIBMIRFRGH-SIKLNZKXSA-N 1 0 438.612 4.310 1 0 IIAFRO C[NH+](C)CCCCC1CCN(CC(=O)N2c3ccccc3NC(=O)c3ccccc32)CC1 ZINC000005833085 562944978 /nfs/dbraw/zinc/94/49/78/562944978.db2.gz JZENZHJOXSUJPP-UHFFFAOYSA-N 1 0 434.584 4.361 1 0 IIAFRO CC(=O)c1ccccc1N1CC[NH+](CCCC[C@@]23CCCc4cccc(c42)NC3=O)CC1 ZINC000013473687 562988395 /nfs/dbraw/zinc/98/83/95/562988395.db2.gz CEXWBNJTMYHTQB-HHHXNRCGSA-N 1 0 431.580 4.408 1 0 IIAFRO O=c1c(-c2ccc(OC(F)(F)F)cc2)cccn1[C@H](C[N@H+]1CC[C@@H](O)C1)c1ccccc1 ZINC000013488474 562989648 /nfs/dbraw/zinc/98/96/48/562989648.db2.gz VQLWORQLQXNPGX-DENIHFKCSA-N 1 0 444.453 4.070 1 0 IIAFRO COc1ccccc1N1CC[NH+](CCCCNC(=O)Cc2ccc3ccccc3c2)CC1 ZINC000013526224 562991711 /nfs/dbraw/zinc/99/17/11/562991711.db2.gz RGVVYJTVAURUOT-UHFFFAOYSA-N 1 0 431.580 4.110 1 0 IIAFRO O=C1NCN(c2ccccc2)C12CC[NH+]([C@H]1CCc3c(Cl)ccc(Cl)c3C1)CC2 ZINC000013806826 563008528 /nfs/dbraw/zinc/00/85/28/563008528.db2.gz GKBLBGBXCLKVGY-KRWDZBQOSA-N 1 0 430.379 4.279 1 0 IIAFRO Cc1n[nH]c2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4cccc5c4OC(F)(F)O5)c3)cc12 ZINC000014961773 563016202 /nfs/dbraw/zinc/01/62/02/563016202.db2.gz FSVCKGGGMXASON-KRWDZBQOSA-N 1 0 438.434 4.204 1 0 IIAFRO OC1(c2ccc3c(c2)OCO3)CCC([NH+]2CCN(Cc3ccccc3Cl)CC2)CC1 ZINC000022926623 563025960 /nfs/dbraw/zinc/02/59/60/563025960.db2.gz ZFBNYTWVJDQKTP-UHFFFAOYSA-N 1 0 428.960 4.017 1 0 IIAFRO CC[NH+](CC)CCNC(=O)c1cc(Cl)ccc1NC(=O)COc1ccc(Cl)cc1 ZINC000026015820 563028597 /nfs/dbraw/zinc/02/85/97/563028597.db2.gz ADJSOQFLJHQLFQ-UHFFFAOYSA-N 1 0 438.355 4.083 1 0 IIAFRO COc1cccc([C@H](C)[NH2+]C[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(C)cc2)c1 ZINC000026156959 563029170 /nfs/dbraw/zinc/02/91/70/563029170.db2.gz JUNDJOOSHBSSDD-REWPJTCUSA-N 1 0 438.593 4.244 1 0 IIAFRO O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1CC[NH+]1CCC(c2ccccc2)CC1 ZINC000026280112 563030645 /nfs/dbraw/zinc/03/06/45/563030645.db2.gz RCILDDKJWKDONY-UHFFFAOYSA-N 1 0 439.559 4.362 1 0 IIAFRO CCc1nnc2c3ccccc3c(OCc3cccc(C[NH2+]CCc4ccccc4)n3)nn12 ZINC000026487417 563032456 /nfs/dbraw/zinc/03/24/56/563032456.db2.gz DDMYNHBVPCPEHU-UHFFFAOYSA-N 1 0 438.535 4.146 1 0 IIAFRO NC(=O)c1ccc2c(c1)CCO[C@H]2CC[N@H+]1CC=C(c2c[nH]c3c2ccc(F)c3F)CC1 ZINC000026503513 563032869 /nfs/dbraw/zinc/03/28/69/563032869.db2.gz JBFPRZFBWYBGPQ-QFIPXVFZSA-N 1 0 437.490 4.338 1 0 IIAFRO CCS(=O)(=O)c1cc(-c2cc(C(=O)Nc3ccccc3)cc3ccc(C(N)=[NH2+])cc32)co1 ZINC000026834122 563037239 /nfs/dbraw/zinc/03/72/39/563037239.db2.gz VGKVWATXDPBYQQ-UHFFFAOYSA-N 1 0 447.516 4.430 1 0 IIAFRO CC[C@@H](/C=C/C(=O)OCC[NH+](C)C)[C@]1(C)CC[C@@H]2[C@H](CC[C@@H]3C[C@@H](O)CC[C@@]32C)C1=O ZINC000026834834 563037311 /nfs/dbraw/zinc/03/73/11/563037311.db2.gz IJRWRMFNPYXLPH-YJAWFSTLSA-N 1 0 433.633 4.236 1 0 IIAFRO CC(C)[C@H](C[N@@H+]1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)CCc1ccc(O)cc1 ZINC000027559580 563044131 /nfs/dbraw/zinc/04/41/31/563044131.db2.gz BOXRUELCJUEBJH-QOAWAWRESA-N 1 0 438.612 4.471 1 0 IIAFRO CC[N@H+](C)CCN1c2ccc(Cl)cc2S[C@H](c2ccc(OC)cc2)[C@@H](OC)C1=O ZINC000027733906 563046195 /nfs/dbraw/zinc/04/61/95/563046195.db2.gz OSBBUKIFSYWUNJ-NHCUHLMSSA-N 1 0 434.989 4.495 1 0 IIAFRO COc1ccc([C@@H]2Sc3ccc(Cl)cc3N(CC[NH+](C)C)C(=O)[C@H]2OC(C)=O)cc1 ZINC000027745499 563046599 /nfs/dbraw/zinc/04/65/99/563046599.db2.gz NFZYSDWLIOQBHJ-SFTDATJTSA-N 1 0 448.972 4.022 1 0 IIAFRO COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(Nc5ccc(F)cc5)[C@@H](C2)[N@H+](CC2CC2)CC[C@]314 ZINC000027750867 563046672 /nfs/dbraw/zinc/04/66/72/563046672.db2.gz UYZGPRUKRASPQG-LHIMOPHOSA-N 1 0 448.538 4.087 1 0 IIAFRO COc1ccc([C@@H]2Sc3c(Cl)cccc3N(CC[NH+](C)C)C(=O)[C@H]2OC(C)=O)cc1 ZINC000027746290 563046733 /nfs/dbraw/zinc/04/67/33/563046733.db2.gz YUUOBLYWHSFXIT-PMACEKPBSA-N 1 0 448.972 4.022 1 0 IIAFRO COC(=O)c1ccc(OCCC[NH+]2CCC(C(=O)c3nc4ccccc4s3)CC2)cc1 ZINC000027868255 563047671 /nfs/dbraw/zinc/04/76/71/563047671.db2.gz XTNFRILIQDRAPH-UHFFFAOYSA-N 1 0 438.549 4.447 1 0 IIAFRO COc1ccccc1N1CC[NH+](CC[C@@H]2OCC(C)(C)c3cc(OC)c(OC)cc32)CC1 ZINC000027903220 563048476 /nfs/dbraw/zinc/04/84/76/563048476.db2.gz RSJLMCWHTWJLBQ-QFIPXVFZSA-N 1 0 440.584 4.274 1 0 IIAFRO COc1cc2c(cc1OC)CC(=O)N(CCC[N@H+](C)CCCc1c[nH]c3ccccc13)CC2 ZINC000028100143 563050633 /nfs/dbraw/zinc/05/06/33/563050633.db2.gz GPQLYUQTGHRLGU-UHFFFAOYSA-N 1 0 449.595 4.067 1 0 IIAFRO COc1cc(C[NH2+][C@@H]2CO[C@H](C(c3ccccc3)c3ccccc3)C[C@@H]2O)cc(OC)c1 ZINC000028459837 563055026 /nfs/dbraw/zinc/05/50/26/563055026.db2.gz MYJXITMYZFOWIL-ZNZIZOMTSA-N 1 0 433.548 4.144 1 0 IIAFRO COc1cc2c(cc1OC)S[C@H](C(=O)CCc1cc[n+](Cc3ccc(F)cc3)cc1)C2 ZINC000028463253 563055170 /nfs/dbraw/zinc/05/51/70/563055170.db2.gz XFYXMNMVMKEVIT-VWLOTQADSA-N 1 0 438.544 4.397 1 0 IIAFRO Nc1ccc(S(=O)(=O)n2cc([C@@H]3CC[N@H+](Cc4ccccc4)C3)c3ccccc32)cc1 ZINC000028526107 563056893 /nfs/dbraw/zinc/05/68/93/563056893.db2.gz WABXECNSEHBCHO-HXUWFJFHSA-N 1 0 431.561 4.450 1 0 IIAFRO NC(=[NH2+])NCCCN(Cc1ccc2ccccc2c1)C(=O)CCc1c[nH]c2ccccc12 ZINC000028826133 563066375 /nfs/dbraw/zinc/06/63/75/563066375.db2.gz AESDVUXZXPNTFN-UHFFFAOYSA-N 1 0 427.552 4.156 1 0 IIAFRO O=C(NC1CC[NH+](Cc2ccccc2)CC1)[C@@H]1CCCN1C(=O)c1ccc2ccccc2c1 ZINC000028895205 563068701 /nfs/dbraw/zinc/06/87/01/563068701.db2.gz VTHYCJFUJNWGCB-SANMLTNESA-N 1 0 441.575 4.225 1 0 IIAFRO C[NH2+]CCC[C@@H](C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1 ZINC000028978131 563071490 /nfs/dbraw/zinc/07/14/90/563071490.db2.gz IGHMMHGGICABGD-CQSZACIVSA-N 1 0 431.385 4.069 1 0 IIAFRO O=C(N[C@@H]1CCc2ccc(CC[NH+]3CCN(c4nsc5ccccc54)CC3)cc21)C1CC1 ZINC000029038602 563071827 /nfs/dbraw/zinc/07/18/27/563071827.db2.gz GYVLPHYAFKCJIG-HSZRJFAPSA-N 1 0 446.620 4.175 1 0 IIAFRO O=C(Nc1ccc(-c2ccnc(Nc3ccc4ncsc4c3)n2)cc1)C1CC[NH2+]CC1 ZINC000029043182 563072313 /nfs/dbraw/zinc/07/23/13/563072313.db2.gz RATIFLLEHWHFRY-UHFFFAOYSA-N 1 0 430.537 4.435 1 0 IIAFRO CC[N@@H+]1CCC[C@H](Nc2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)C1 ZINC000029568260 563082804 /nfs/dbraw/zinc/08/28/04/563082804.db2.gz PWUCKHFRYSYFNL-ZETCQYMHSA-N 1 0 442.005 4.421 1 0 IIAFRO ClC(Cl)(Cl)c1nc(NCCC[NH+]2CCCC2)nc(C(Cl)(Cl)Cl)n1 ZINC000029569595 563082952 /nfs/dbraw/zinc/08/29/52/563082952.db2.gz SMKKXRVQBTZVCX-UHFFFAOYSA-N 1 0 442.005 4.423 1 0 IIAFRO C[C@@H]1CN(c2ccc3ccccc3n2)CC[N@@H+]1CCCCN1C(=O)CC2(CCCC2)CC1=O ZINC000034072864 563085463 /nfs/dbraw/zinc/08/54/63/563085463.db2.gz ZFBYBMSLWDHRKG-OAQYLSRUSA-N 1 0 448.611 4.235 1 0 IIAFRO OC1CC[NH+](CCCOc2ccc(-n3c4ccc(F)cc4nc3-c3ccccn3)cc2)CC1 ZINC000034631108 563086582 /nfs/dbraw/zinc/08/65/82/563086582.db2.gz LNKQLDXMYFJALH-UHFFFAOYSA-N 1 0 446.526 4.452 1 0 IIAFRO O=c1ccc2ccc(OCCCC[NH+]3CCN(c4cccc(Cl)c4Cl)CC3)nc2[nH]1 ZINC000038210675 563097022 /nfs/dbraw/zinc/09/70/22/563097022.db2.gz XBWNTYFNUFPCHL-UHFFFAOYSA-N 1 0 447.366 4.211 1 0 IIAFRO O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc(OCCC[NH2+]CCCO)ccc1Cl ZINC000038453907 563097852 /nfs/dbraw/zinc/09/78/52/563097852.db2.gz LHQVVDIEPGMAMY-UHFFFAOYSA-N 1 0 435.008 4.027 1 0 IIAFRO Oc1ccc2c3c1O[C@@H]1[C@H]4OC[C@@]4(CCc4ccccc4)C[C@H]4[C@@H](C2)[N@@H+](CC2CC2)CC[C@]314 ZINC000040368862 563099404 /nfs/dbraw/zinc/09/94/04/563099404.db2.gz NYZTYOCWQZDJNH-VOCIWFSCSA-N 1 0 443.587 4.469 1 0 IIAFRO O[C@@H](Cn1c2ccccc2c2c1CCCC2)C[NH+]1CCN(C/C=C/c2ccccc2)CC1 ZINC000040860118 563107932 /nfs/dbraw/zinc/10/79/32/563107932.db2.gz NSNPFKQEMXFKKM-NOENIZQJSA-N 1 0 429.608 4.212 1 0 IIAFRO NC(=[NH2+])N1CCC[C@H](C(=O)Nc2cccc(OCc3ccc(-c4ccccc4)cc3)c2)C1 ZINC000040951888 563114103 /nfs/dbraw/zinc/11/41/03/563114103.db2.gz VWMGTUPGKZBWFL-QFIPXVFZSA-N 1 0 428.536 4.477 1 0 IIAFRO Cc1cc(C[N@@H+]2CC[C@H](N3CC(c4ccccc4)(c4ccccc4)OCC3=O)C2)ccc1O ZINC000045192567 563123866 /nfs/dbraw/zinc/12/38/66/563123866.db2.gz MBLQVNRNNONSHE-VWLOTQADSA-N 1 0 442.559 4.078 1 0 IIAFRO CCOc1c(C[NH2+]CCCNc2nc3ccccc3[nH]2)cc(Br)cc1OC ZINC000045192544 563123897 /nfs/dbraw/zinc/12/38/97/563123897.db2.gz QUKAEPFPXDCTGX-UHFFFAOYSA-N 1 0 433.350 4.325 1 0 IIAFRO COc1ccc(C2=NN(Cc3ccc(C[NH+](C)C)cc3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OC ZINC000045350057 563132139 /nfs/dbraw/zinc/13/21/39/563132139.db2.gz XRMZXWCUVMFYJF-FCHUYYIVSA-N 1 0 433.552 4.094 1 0 IIAFRO CC(C)C[N@H+](CCCc1c[nH]c2ccc(F)cc12)[C@H]1COc2ccc3c(c2C1)C(=O)NC3 ZINC000045349917 563132199 /nfs/dbraw/zinc/13/21/99/563132199.db2.gz IOBJMHIZVYPHEW-HXUWFJFHSA-N 1 0 435.543 4.445 1 0 IIAFRO COCC[N@H+]1[C@H](C)CN(C(=O)c2cn3c4c2cccc4OC[C@H]3C2CCCCC2)C[C@@H]1C ZINC000058487380 563143624 /nfs/dbraw/zinc/14/36/24/563143624.db2.gz XMSSPOBHGWYFIL-YYDVJCTNSA-N 1 0 439.600 4.336 1 0 IIAFRO O=C(NC1CCCC1)c1ccc(-c2ccc3c(c2)CCN(CC[NH+]2CCCC2)C3=O)cc1 ZINC000059114247 563146252 /nfs/dbraw/zinc/14/62/52/563146252.db2.gz WZHAQWFZACLGKI-UHFFFAOYSA-N 1 0 431.580 4.120 1 0 IIAFRO C[C@@H]1CCC[N@@H+]1[C@@H]1CCN(c2ccc(NC(=O)N3CCN(c4ccccc4)CC3)cc2)C1 ZINC000059260771 563146487 /nfs/dbraw/zinc/14/64/87/563146487.db2.gz OSBYOAIKJPMFDA-PXDATVDWSA-N 1 0 433.600 4.104 1 0 IIAFRO CC[NH+]1CCN(Cc2ccc3c(ccn3S(=O)(=O)c3ccc(C(C)C)cc3)c2)CC1 ZINC000071295278 563161627 /nfs/dbraw/zinc/16/16/27/563161627.db2.gz IMMOUXZOUPDXQI-UHFFFAOYSA-N 1 0 425.598 4.139 1 0 IIAFRO CC[C@H](c1nc2ccsc2c(=O)n1Cc1ccccc1)N(CCC[NH3+])C(=O)CC(C)C ZINC000072119908 563163786 /nfs/dbraw/zinc/16/37/86/563163786.db2.gz USPSQBPAWTZMHP-HXUWFJFHSA-N 1 0 440.613 4.181 1 0 IIAFRO CC[NH2+]C1(CNC(=O)N2CCC(c3nc(-c4ccc5ccccc5n4)no3)CC2)CCCC1 ZINC000072179590 563166533 /nfs/dbraw/zinc/16/65/33/563166533.db2.gz CDBHWBWRISTEBO-UHFFFAOYSA-N 1 0 448.571 4.096 1 0 IIAFRO C[C@H](CN1CCCC1)[NH2+]C[C@H](O)c1cc(C(F)(F)F)nc2c1cccc2C(F)(F)F ZINC000072182208 563167425 /nfs/dbraw/zinc/16/74/25/563167425.db2.gz GPJLRDHKCWINTI-WBMJQRKESA-N 1 0 435.412 4.380 1 0 IIAFRO COc1ccccc1OC[C@H](O)C[N@H+](C)Cc1c(C)nn(Cc2ccccc2Cl)c1C ZINC000072182517 563167482 /nfs/dbraw/zinc/16/74/82/563167482.db2.gz JIVNADXFRMEDNH-HXUWFJFHSA-N 1 0 443.975 4.082 1 0 IIAFRO Cc1oncc1C(=O)N1CCC([NH2+][C@@H](c2ccc(C(F)(F)F)cc2)c2cccnc2)CC1 ZINC000072185145 563167993 /nfs/dbraw/zinc/16/79/93/563167993.db2.gz GRVARVTXMWWZOZ-NRFANRHFSA-N 1 0 444.457 4.381 1 0 IIAFRO CC(C)[N@@H+]1CCC[C@@H](COC(=O)c2ccccc2N2C(=O)C[C@H](Cc3ccccc3)C2=O)C1 ZINC000073198376 563169987 /nfs/dbraw/zinc/16/99/87/563169987.db2.gz OEGVJZFGLYQAFE-YADHBBJMSA-N 1 0 448.563 4.086 1 0 IIAFRO CC(C)[NH2+][C@H](c1ccccc1)[C@H](CO)CCn1cnc2c1ncnc2NCc1ccccc1 ZINC000084710293 563177304 /nfs/dbraw/zinc/17/73/04/563177304.db2.gz RXUOYSFIFHQOBE-XZOQPEGZSA-N 1 0 444.583 4.176 1 0 IIAFRO CCCS(=O)(=O)NCCCc1ccc2c(c1)[C@@H](Cc1ccc(F)cc1)[C@@H]([NH2+]CC)CC2 ZINC000088260948 563180324 /nfs/dbraw/zinc/18/03/24/563180324.db2.gz PSEURHOOYNKARX-RPBOFIJWSA-N 1 0 446.632 4.338 1 0 IIAFRO CCCS(=O)(=O)N1CC(c2ccc3c(c2)[C@H](Cc2cccc(Cl)c2)[C@@H]([NH3+])CC3)C1 ZINC000088261132 563180388 /nfs/dbraw/zinc/18/03/88/563180388.db2.gz DPMPBUSBSLJNJI-GOTSBHOMSA-N 1 0 433.017 4.079 1 0 IIAFRO CC(C)c1ccc(S(=O)(=O)n2cc(Cl)c3c2cccc3CN2CC[NH+](C)CC2)cc1 ZINC000095558192 563181828 /nfs/dbraw/zinc/18/18/28/563181828.db2.gz YCQPCOHBAJUJHC-UHFFFAOYSA-N 1 0 446.016 4.403 1 0 IIAFRO Cc1cn([C@@H]2CCC[N@H+](Cc3cccc(Oc4ccc(Cl)cc4)c3)C2)c(=O)[nH]c1=O ZINC000095577672 563186335 /nfs/dbraw/zinc/18/63/35/563186335.db2.gz GICHQYPJZXPCMX-LJQANCHMSA-N 1 0 425.916 4.128 1 0 IIAFRO CCOC(=O)N(c1ccccc1)C1CC[NH+](CCn2c3ccccc3n(C3CC3)c2=O)CC1 ZINC000095593921 563190835 /nfs/dbraw/zinc/19/08/35/563190835.db2.gz OQEVMUXLFSRYRW-UHFFFAOYSA-N 1 0 448.567 4.265 1 0 IIAFRO Cc1cc(N2CC[C@H]([N@H+]3CCC[C@@H]3C)C2)ccc1NC(=O)c1ccc(N2CCOCC2)cc1 ZINC000096929274 563198598 /nfs/dbraw/zinc/19/85/98/563198598.db2.gz DRSXSVOVNDYZLU-OFVILXPXSA-N 1 0 448.611 4.147 1 0 IIAFRO COc1cccc(-c2cc(=O)c3cc(OCCCCC[NH+]4CCC(O)CC4)ccc3o2)c1 ZINC000013454424 562987629 /nfs/dbraw/zinc/98/76/29/562987629.db2.gz POPCAXNXWKGYAL-UHFFFAOYSA-N 1 0 437.536 4.474 1 0 IIAFRO COc1ccccc1N1CC[NH+](CCCCNC(=O)/C=C/c2ccc(Cl)cc2)CC1 ZINC000013526264 562991733 /nfs/dbraw/zinc/99/17/33/562991733.db2.gz QQXFYZWQVQXWMO-JLHYYAGUSA-N 1 0 427.976 4.080 1 0 IIAFRO Cc1ccc(Cl)c(Nc2cc(Nc3ccc(OC[C@@H](O)C[NH+](C)C)cc3)ncn2)c1 ZINC000013538044 562992593 /nfs/dbraw/zinc/99/25/93/562992593.db2.gz UOOGYXHQWUAUFW-KRWDZBQOSA-N 1 0 427.936 4.227 1 0 IIAFRO CC[NH+](CC)CC[C@H](c1cc(OC)c(OC)c(OC)c1)c1c(O)cc(OC)cc1OC ZINC000013661492 562999670 /nfs/dbraw/zinc/99/96/70/562999670.db2.gz JYOZREHYTXKBTQ-GOSISDBHSA-N 1 0 433.545 4.299 3 0 IIAFRO COc1ccc(CN2CC3(CC[NH+](CCc4c[nH]c5ccc(F)cc45)CC3)OC2=O)cc1 ZINC000013743424 563003582 /nfs/dbraw/zinc/00/35/82/563003582.db2.gz YRNRPVJNCDCCPQ-UHFFFAOYSA-N 1 0 437.515 4.345 1 0 IIAFRO C[N@H+](CCCN1CCNC1=O)CCc1cn(-c2ccc(F)cc2)c2ccc(Cl)cc12 ZINC000013758594 563004738 /nfs/dbraw/zinc/00/47/38/563004738.db2.gz MIOUTALXIGIGMP-UHFFFAOYSA-N 1 0 428.939 4.313 1 0 IIAFRO Cc1cccc(NC(=O)N[C@@H]2N=C([C@H]3CCC(C)(C)CC[NH2+]3)c3ccccc3N(C)C2=O)c1 ZINC000013764012 563005520 /nfs/dbraw/zinc/00/55/20/563005520.db2.gz GEZSVVYDSSUCDY-OFNKIYASSA-N 1 0 447.583 4.077 1 0 IIAFRO COc1ccc(C(=O)Nc2ccccc2NC(=O)C2CCN(c3cc[nH+]cc3)CC2)cc1 ZINC000026183222 563029707 /nfs/dbraw/zinc/02/97/07/563029707.db2.gz YIBBFDIQOYYHHG-UHFFFAOYSA-N 1 0 430.508 4.198 1 0 IIAFRO O[C@H](Cn1ccc2ccccc21)C[NH+]1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000026576344 563033723 /nfs/dbraw/zinc/03/37/23/563033723.db2.gz KHRFUGBLQLKPKV-SANMLTNESA-N 1 0 425.576 4.409 1 0 IIAFRO CC[C@H](/C=C/C(=O)OCC[NH+](C)C)[C@@]1(C)CC[C@H]2[C@H](CC[C@@H]3C[C@@H](O)CC[C@@]32C)C1=O ZINC000026824453 563037045 /nfs/dbraw/zinc/03/70/45/563037045.db2.gz IJRWRMFNPYXLPH-KCGNJHRWSA-N 1 0 433.633 4.236 1 0 IIAFRO Cc1c(OC(=O)CC[NH3+])c(=O)ccn1CCCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 ZINC000026994314 563038773 /nfs/dbraw/zinc/03/87/73/563038773.db2.gz UPGIDBZLSUTIQR-UHFFFAOYSA-N 1 0 442.600 4.344 1 0 IIAFRO O=C(C[C@@H]1c2ccccc2[NH+]=C(N2CCOCC2)N1c1ccccc1)NCc1ccccc1 ZINC000027087745 563039257 /nfs/dbraw/zinc/03/92/57/563039257.db2.gz AOVVNXHGLKHYAS-RUZDIDTESA-N 1 0 440.547 4.274 1 0 IIAFRO CCOc1ccccc1N(C)C(=O)[C@@H](C)C1(O)CC[NH+](CCc2ccccc2Cl)CC1 ZINC000027554148 563043620 /nfs/dbraw/zinc/04/36/20/563043620.db2.gz KZFHIHWZSCWXBD-LJQANCHMSA-N 1 0 445.003 4.407 1 0 IIAFRO COc1ccc([C@H]2Sc3cccc(Cl)c3N(CC[NH+](C)C)C(=O)[C@@H]2OC(C)=O)cc1 ZINC000027736143 563046357 /nfs/dbraw/zinc/04/63/57/563046357.db2.gz CSLXDFVDKIVIGJ-NHCUHLMSSA-N 1 0 448.972 4.022 1 0 IIAFRO COc1cc2c(cc1OC)[C@@](C)(CC[NH+]1CCN(c3cccc(Cl)c3)CC1)OCC2 ZINC000027886836 563047953 /nfs/dbraw/zinc/04/79/53/563047953.db2.gz LNWMCRPQBDBJOF-XMMPIXPASA-N 1 0 430.976 4.357 1 0 IIAFRO COc1ccc2c(c1)c1c(n2S(=O)(=O)c2cccc3cccnc32)CCC[C@@H]1C[NH+](C)C ZINC000028091672 563050319 /nfs/dbraw/zinc/05/03/19/563050319.db2.gz WQEOAXFKZAGEGC-GOSISDBHSA-N 1 0 449.576 4.417 1 0 IIAFRO CN(C(=O)CNC(=O)c1ccc(Cl)c(Cl)c1)[C@H](C[NH+]1CCCC1)c1ccccc1 ZINC000028130115 563051276 /nfs/dbraw/zinc/05/12/76/563051276.db2.gz NSWBJPTXKZWEHU-HXUWFJFHSA-N 1 0 434.367 4.019 1 0 IIAFRO COc1ccc(N2CCN(c3cc(F)cc(F)c3)C2=O)cc1OCC[NH+]1CCCCC1 ZINC000028528619 563057275 /nfs/dbraw/zinc/05/72/75/563057275.db2.gz YZUSWQAUOYHBCB-UHFFFAOYSA-N 1 0 431.483 4.285 1 0 IIAFRO CCCCCc1[nH+]c(N)nc(N)c1-c1ccc(NCc2ccc(S(C)(=O)=O)cc2)cc1 ZINC000028572458 563059581 /nfs/dbraw/zinc/05/95/81/563059581.db2.gz RVRXXNHDJPRNIP-UHFFFAOYSA-N 1 0 439.585 4.056 1 0 IIAFRO C[C@@H]1CN(c2cccc3cc(F)ccc32)CC[N@@H+]1CC[C@@H]1OCCc2cc(C(N)=O)ccc21 ZINC000028821521 563065303 /nfs/dbraw/zinc/06/53/03/563065303.db2.gz BVWYBVKUPUODDY-DWXRJYCRSA-N 1 0 447.554 4.292 1 0 IIAFRO C[NH2+]Cc1cc(C(=O)N2CCN(C3CC3)CC2)ccc1Oc1ccc(SC)c(C)c1 ZINC000029131554 563075712 /nfs/dbraw/zinc/07/57/12/563075712.db2.gz HBSKTTXZUZBHRU-UHFFFAOYSA-N 1 0 425.598 4.149 1 0 IIAFRO O=C(CSC[C@@H]1CCC[N@@H+]2CCCC[C@H]12)N1c2ccccc2C(=O)Nc2cccnc21 ZINC000036289057 563092586 /nfs/dbraw/zinc/09/25/86/563092586.db2.gz RHVNICICUIGDJK-FXAWDEMLSA-N 1 0 436.581 4.310 1 0 IIAFRO CCCNc1nc(N)[nH+]c(CC)c1-c1ccc(NCc2ccc(S(C)(=O)=O)cc2)cc1 ZINC000036349181 563093092 /nfs/dbraw/zinc/09/30/92/563093092.db2.gz ITKGEFGJIMSFMD-UHFFFAOYSA-N 1 0 439.585 4.126 1 0 IIAFRO COc1ccc(CN2CC[NH+]([C@H](c3ccccc3OC)[C@@H](O)c3ccccc3)CC2)cc1 ZINC000039238997 563098912 /nfs/dbraw/zinc/09/89/12/563098912.db2.gz LEMLVVIAHJNKGQ-SXOMAYOGSA-N 1 0 432.564 4.296 1 0 IIAFRO [NH3+]C[C@H](NC(=O)c1cc(-c2cn[nH]c2)c(-c2ccnc3[nH]ccc32)s1)c1ccccc1 ZINC000040897102 563110570 /nfs/dbraw/zinc/11/05/70/563110570.db2.gz PUBMTSUNTTWJEJ-IBGZPJMESA-N 1 0 428.521 4.111 1 0 IIAFRO COc1cccc(OC)c1OCC[NH2+]C[C@@H]1COCC(c2ccccc2)(c2ccccc2)O1 ZINC000040953199 563114293 /nfs/dbraw/zinc/11/42/93/563114293.db2.gz MFUWMPKHVOQTMZ-HSZRJFAPSA-N 1 0 449.547 4.031 1 0 IIAFRO Cc1ccc(NC(=O)c2nc(N3CCN(c4cc[nH+]cc4)CC3)ccc2Cl)cc1F ZINC000045194841 563124367 /nfs/dbraw/zinc/12/43/67/563124367.db2.gz ANIAOFSVGZRHHQ-UHFFFAOYSA-N 1 0 425.895 4.156 1 0 IIAFRO O=C1Cc2c(ccc3c2OC[C@H](C[NH2+]CCC[C@H]2CCc4c5cc(F)ccc5[nH]c4C2)O3)N1 ZINC000045253085 563126844 /nfs/dbraw/zinc/12/68/44/563126844.db2.gz OTCAUALNGZOKLN-RDJZCZTQSA-N 1 0 449.526 4.116 1 0 IIAFRO CN(CC[NH+](C)C)c1cc(-c2cn[nH]c2)cc2sc([C@@H]3COc4ccccc4C3)nc21 ZINC000049032934 563135937 /nfs/dbraw/zinc/13/59/37/563135937.db2.gz ZXWHNSCCOSNSOJ-SFHVURJKSA-N 1 0 433.581 4.403 1 0 IIAFRO CCCCc1nn2ncccc2c1-c1ccnc(Nc2ccc(N3CC[NH+](C)CC3)cc2)n1 ZINC000053184983 563141202 /nfs/dbraw/zinc/14/12/02/563141202.db2.gz FLUPOKVTJQLXSE-UHFFFAOYSA-N 1 0 442.571 4.024 1 0 IIAFRO C[NH+]1CCN(c2cccc(N(CC3CC3)S(=O)(=O)c3ccc4ccccc4c3)c2)CC1 ZINC000058583642 563145266 /nfs/dbraw/zinc/14/52/66/563145266.db2.gz PLVZHOWVQHWPON-UHFFFAOYSA-N 1 0 435.593 4.197 1 0 IIAFRO C[N@@H+]1C[C@](OCCCO[N+](=O)[O-])(c2ccc(-c3ccccc3)cc2)O[C@@H]2CCCC[C@H]21 ZINC000058648670 563145900 /nfs/dbraw/zinc/14/59/00/563145900.db2.gz WOGXTMUXAKBBQQ-WXFUMESZSA-N 1 0 426.513 4.395 1 0 IIAFRO COc1ccc([C@@H](NC(=O)C2CC[NH+](CCc3ccccc3)CC2)c2ccccn2)cc1 ZINC000061895698 563147184 /nfs/dbraw/zinc/14/71/84/563147184.db2.gz OVJFMMXTEHWPAG-AREMUKBSSA-N 1 0 429.564 4.251 3 0 IIAFRO O=C(Nc1ccn(CCC[NH2+]Cc2cccc3ccccc32)c(=O)n1)OCc1ccccc1 ZINC000061922403 563149381 /nfs/dbraw/zinc/14/93/81/563149381.db2.gz VLQXMDXJYOSLIH-UHFFFAOYSA-N 1 0 442.519 4.325 3 0 IIAFRO Clc1ccc([C@@H](c2nnnn2Cc2ccccc2)N2CCC[N@@H+](C3CCC3)CC2)cc1 ZINC000062225099 563152182 /nfs/dbraw/zinc/15/21/82/563152182.db2.gz KXQPTOZBRGBQFT-QHCPKHFHSA-N 1 0 436.991 4.024 1 0 IIAFRO Cc1c(F)cccc1Cc1c(C(=O)N2CC[NH2+]CC2)c2ccccc2n1C1CCOCC1 ZINC000064512892 563154067 /nfs/dbraw/zinc/15/40/67/563154067.db2.gz PJHOTDYSRPDAKE-UHFFFAOYSA-N 1 0 435.543 4.077 1 0 IIAFRO Cc1c2c(ccc1OCCCC[NH+]1CCN(c3cccc4ccccc43)CC1)CNC2=O ZINC000064548452 563155434 /nfs/dbraw/zinc/15/54/34/563155434.db2.gz GWGIUBSVFHLVKW-UHFFFAOYSA-N 1 0 429.564 4.373 1 0 IIAFRO Cc1nc2cc(Nc3cc([C@@H]4CCC[NH2+]C4)nc4c(-c5cnn(C)c5)cnn43)ccc2s1 ZINC000066101685 563158399 /nfs/dbraw/zinc/15/83/99/563158399.db2.gz DKEBBLIFLXAXCF-OAHLLOKOSA-N 1 0 444.568 4.259 1 0 IIAFRO Cc1c2n(c3c1C(=O)CC(C)(C)C3)-c1ccc(C(N)=O)c(c1)NC[C@H]1CCCC[N@H+]1CCC2 ZINC000071341610 563162675 /nfs/dbraw/zinc/16/26/75/563162675.db2.gz VNNXUBVMSLWQDG-LJQANCHMSA-N 1 0 448.611 4.252 1 0 IIAFRO O=C(c1ccno1)N1CCC([NH2+][C@@H](c2ccc(C(F)(F)F)cc2)c2cccnc2)CC1 ZINC000072102256 563162815 /nfs/dbraw/zinc/16/28/15/563162815.db2.gz YJGOFSXULJRCND-FQEVSTJZSA-N 1 0 430.430 4.072 1 0 IIAFRO Cc1c(F)cccc1Oc1c(C(=O)N2CC[NH2+]CC2)c2ncccc2n1-c1ccccc1 ZINC000072177950 563166086 /nfs/dbraw/zinc/16/60/86/563166086.db2.gz WGBJLWOTOSXBKH-UHFFFAOYSA-N 1 0 430.483 4.311 1 0 IIAFRO Cc1ccc(F)cc1Oc1c(C(=O)N2CC[NH2+]CC2)c2ccncc2n1-c1ccccc1 ZINC000072179867 563166647 /nfs/dbraw/zinc/16/66/47/563166647.db2.gz UBQLPSKXNJWLLR-UHFFFAOYSA-N 1 0 430.483 4.311 1 0 IIAFRO C[C@@H](C[NH2+]C1CCC1)NC[C@@H](O)c1cc(C(F)(F)F)nc2c1cccc2C(F)(F)F ZINC000072180008 563166751 /nfs/dbraw/zinc/16/67/51/563166751.db2.gz XWBMANYPQKGJFZ-MEDUHNTESA-N 1 0 435.412 4.426 1 0 IIAFRO CC[N@@H+]1CCCC[C@H]1CNC(=O)N1CCC(c2nc(-c3ccc4ccccc4n3)no2)CC1 ZINC000072181245 563167128 /nfs/dbraw/zinc/16/71/28/563167128.db2.gz ZJJBZMRNPYYBRV-FQEVSTJZSA-N 1 0 448.571 4.048 1 0 IIAFRO C=Cc1ccccc1Cn1nc(C)c(C[N@@H+](C)C[C@@H](O)COc2ccc(OCC)cc2)c1C ZINC000072181699 563167310 /nfs/dbraw/zinc/16/73/10/563167310.db2.gz QNELBWWOJJNNKD-XMMPIXPASA-N 1 0 449.595 4.462 1 0 IIAFRO Cc1nc(C(=O)N2CCC([NH2+][C@@H](c3ccc(C(F)(F)F)cc3)c3cccnc3)CC2)co1 ZINC000072185512 563168061 /nfs/dbraw/zinc/16/80/61/563168061.db2.gz PSTZAAKKPZCWKU-NRFANRHFSA-N 1 0 444.457 4.381 1 0 IIAFRO CN(C)C(=O)[C@@H](Cc1ccccc1Cl)C[NH+]1CCC2(CC1)OCCc1ccsc12 ZINC000084672545 563175634 /nfs/dbraw/zinc/17/56/34/563175634.db2.gz YWGYOBHYPGNKAP-IBGZPJMESA-N 1 0 433.017 4.212 1 0 IIAFRO C[NH+](C)C[C@@H](OC(=O)N1Cc2c(NC(=O)c3ccccc3)n[nH]c2C1(C)C)c1ccccc1 ZINC000084727551 563178228 /nfs/dbraw/zinc/17/82/28/563178228.db2.gz MOROKSJAULAYHU-HXUWFJFHSA-N 1 0 447.539 4.152 1 0 IIAFRO COc1ccc(S(=O)(=O)n2ccc3ccc(Cl)cc32)cc1NC1CC[NH+](C)CC1 ZINC000095580273 563187278 /nfs/dbraw/zinc/18/72/78/563187278.db2.gz WPXVYWYYVFQYEP-UHFFFAOYSA-N 1 0 433.961 4.046 1 0 IIAFRO C[C@@H]1CN(c2ccc(F)c(NS(=O)(=O)c3ccc(-c4ccoc4)c(F)c3)c2)C[C@H](C)[NH2+]1 ZINC000095598541 563192188 /nfs/dbraw/zinc/19/21/88/563192188.db2.gz XVHDMEOZCDZIEC-GASCZTMLSA-N 1 0 447.507 4.212 1 0 IIAFRO OCC1CC[NH+](Cc2ccc(-c3nnc4n3-c3cccnc3Nc3ccccc3-4)cc2)CC1 ZINC000096174006 563196082 /nfs/dbraw/zinc/19/60/82/563196082.db2.gz BSENSVKSTZLQGD-UHFFFAOYSA-N 1 0 438.535 4.258 1 0 IIAFRO CC[NH+](CC)CCOc1ccc([C@@H]2[C@H]3CCc4cc(OC)ccc4C3=NN2C(C)=O)cc1 ZINC000096932219 563198822 /nfs/dbraw/zinc/19/88/22/563198822.db2.gz YWQRMQADBLJRKZ-AZGAKELHSA-N 1 0 435.568 4.286 1 0 IIAFRO CCC[N@H+](CCCCN1C(=O)CC2(CCCC2)CC1=O)[C@H]1COc2cccc(OC)c2C1 ZINC000003635823 562937130 /nfs/dbraw/zinc/93/71/30/562937130.db2.gz DLLULNTXJPATBC-HXUWFJFHSA-N 1 0 442.600 4.200 1 0 in-vitro IIAFRO Cn1cc(C2=CC[N@H+](CC[C@@H]3OCCc4cc(C(N)=O)ccc43)CC2)c2ccc(F)cc21 ZINC000003976853 562940225 /nfs/dbraw/zinc/94/02/25/562940225.db2.gz HMBHJNCGAIXIKJ-VWLOTQADSA-N 1 0 433.527 4.210 1 0 IIAFRO CC[N@@H+]1CCC[C@@H]1CNC(=O)c1ccc2c(c1)sc1nc(-c3cccc(OC)c3)cn21 ZINC000009406514 562970180 /nfs/dbraw/zinc/97/01/80/562970180.db2.gz UGFKZZDZWMYROM-GOSISDBHSA-N 1 0 434.565 4.439 1 0 IIAFRO O=C(c1ccc(Cl)c(Cl)c1)N1CCC(C[NH2+]Cc2cccc(-n3ccnc3)n2)CC1 ZINC000012356337 562981303 /nfs/dbraw/zinc/98/13/03/562981303.db2.gz TXLLMBFXXGBJFH-UHFFFAOYSA-N 1 0 444.366 4.216 1 0 IIAFRO Cc1c(F)c(Oc2cccc(C(N)=[NH2+])c2)nc(Oc2cccc(N3CCOCC3)c2)c1F ZINC000013474020 562988590 /nfs/dbraw/zinc/98/85/90/562988590.db2.gz MZTGNURABCYXKX-UHFFFAOYSA-N 1 0 440.450 4.373 1 0 IIAFRO C[N@H+](Cc1ccccc1)C1CCN(C[C@H](F)Cc2c[nH]c3ccc(-n4cnnc4)cc23)CC1 ZINC000013557075 562993284 /nfs/dbraw/zinc/99/32/84/562993284.db2.gz ZHPQQZJJWUOHFA-JOCHJYFZSA-N 1 0 446.574 4.226 1 0 IIAFRO CC[NH+](CC)CCCN(C(=O)c1ccc(-c2ccccc2)[nH]1)[C@H](C)C(=O)NC(C)(C)C ZINC000013581719 562994692 /nfs/dbraw/zinc/99/46/92/562994692.db2.gz GAMDOWNFBBHFCG-LJQANCHMSA-N 1 0 426.605 4.159 1 0 IIAFRO O=C(CCc1ccccc1)NCC[NH2+]CCOC(c1ccc(F)cc1)c1ccc(F)cc1 ZINC000013800388 563007729 /nfs/dbraw/zinc/00/77/29/563007729.db2.gz LZTYLQCFLVOYDH-UHFFFAOYSA-N 1 0 438.518 4.409 1 0 IIAFRO Oc1ccc2c3c1O[C@H]1C(c4c[nH]c5ccccc54)=CC[C@@]4(O)[C@@H](C2)[N@H+](CC2CC2)CC[C@]314 ZINC000013821972 563010135 /nfs/dbraw/zinc/01/01/35/563010135.db2.gz KNLMNSUTXWVHPN-HBMTYJCASA-N 1 0 440.543 4.131 1 0 IIAFRO O=C(NC1CC[NH+](Cc2ccccc2)CC1)[C@](O)(c1ccccc1)[C@@H]1CCC(F)(F)C1 ZINC000013835839 563012246 /nfs/dbraw/zinc/01/22/46/563012246.db2.gz KTCCCXMNJFFEIS-BWKNWUBXSA-N 1 0 428.523 4.090 1 0 IIAFRO COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CC[N@@H+](C[C@@H](C)C(=O)c1ccc(C)cc1)C2 ZINC000013980980 563014217 /nfs/dbraw/zinc/01/42/17/563014217.db2.gz UMARMBAQEGJZMU-IHOQNPOQSA-N 1 0 433.548 4.048 1 0 IIAFRO O[C@H]1CCCC[C@@H]1C[NH+]1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000022927545 563026186 /nfs/dbraw/zinc/02/61/86/563026186.db2.gz FEVPYBAQJXRXBI-RDGATRHJSA-N 1 0 444.566 4.240 1 0 IIAFRO CC[NH+](CC)CCNC(=O)c1ccc(NC(=O)COc2ccc(Cl)cc2)c(Cl)c1 ZINC000026013302 563028453 /nfs/dbraw/zinc/02/84/53/563028453.db2.gz NGHKRZCYVOBZTP-UHFFFAOYSA-N 1 0 438.355 4.083 1 0 IIAFRO OC1(c2nc(-c3ccc(F)cc3)c(-c3ccnc(NC4CCCCC4)n3)o2)CC[NH2+]CC1 ZINC000027109986 563040105 /nfs/dbraw/zinc/04/01/05/563040105.db2.gz PAMFVTMRLSXPFM-UHFFFAOYSA-N 1 0 437.519 4.253 1 0 IIAFRO O=C1SC2(CCCC2)C(=O)N1CCCC[N@@H+]1CCCN(c2noc3ccccc32)CC1 ZINC000027197548 563040486 /nfs/dbraw/zinc/04/04/86/563040486.db2.gz FOWNWEAIIITWBW-UHFFFAOYSA-N 1 0 442.585 4.128 1 0 IIAFRO CN1c2ccccc2C(c2ccccc2F)=[NH+]C[C@H]1CNC(=O)c1cc2ccccc2[nH]1 ZINC000027523077 563042786 /nfs/dbraw/zinc/04/27/86/563042786.db2.gz DBKVZDRDRZHBQM-SFHVURJKSA-N 1 0 426.495 4.393 1 0 IIAFRO CC[NH2+]CCCCC1CCN(CC(=O)N2c3ccccc3NC(=O)c3ccccc32)CC1 ZINC000027882617 563047855 /nfs/dbraw/zinc/04/78/55/563047855.db2.gz CKABNURNABKRSF-UHFFFAOYSA-N 1 0 434.584 4.409 1 0 IIAFRO COc1ccc(CC[NH2+]C[C@H](O)COc2cccc3c2[C@@H]2CCCCC[C@H]32)cc1OC ZINC000027888383 563047974 /nfs/dbraw/zinc/04/79/74/563047974.db2.gz GCOKFZQRNQCLIH-PCCBWWKXSA-N 1 0 425.569 4.421 1 0 IIAFRO CC[NH2+][C@]12Cc3c4ccccc4[nH]c3[C@@H]3Oc4c5c(ccc4O)C[C@@H]1N(CC1CC1)CC[C@@]532 ZINC000028009277 563049525 /nfs/dbraw/zinc/04/95/25/563049525.db2.gz KQAUZBBJUMKUBZ-GBQNYCKYSA-N 1 0 441.575 4.190 1 0 IIAFRO COc1ccc2c(c1)c1c(n2S(=O)(=O)c2cccc3cccnc32)CCC[C@H]1C[NH+](C)C ZINC000028091667 563050334 /nfs/dbraw/zinc/05/03/34/563050334.db2.gz WQEOAXFKZAGEGC-SFHVURJKSA-N 1 0 449.576 4.417 1 0 IIAFRO CC1=C[C@H]2Cc3[nH]c(=O)ccc3[C@@]3(C1)[C@@H]2CCC[N@H+]3CCN(C)CCCc1ccccc1 ZINC000028331688 563052545 /nfs/dbraw/zinc/05/25/45/563052545.db2.gz QDLPJKGQYQWZEB-VYKTZEHYSA-N 1 0 431.624 4.369 1 0 IIAFRO COc1cc(NC(=O)c2ccc(-c3ccccc3)cc2)ccc1C(=O)NCCC[NH+](C)C ZINC000028383287 563054153 /nfs/dbraw/zinc/05/41/53/563054153.db2.gz RTCLEASSPZLXDN-UHFFFAOYSA-N 1 0 431.536 4.296 1 0 IIAFRO Cn1c(-c2ccnc(Oc3ccccc3)n2)c(-c2ccc(F)cc2)c(=O)n1C1CC[NH2+]CC1 ZINC000028524155 563056449 /nfs/dbraw/zinc/05/64/49/563056449.db2.gz OXMRYAGZNOLXDX-UHFFFAOYSA-N 1 0 445.498 4.167 1 0 IIAFRO CCCCN(C)c1ccc2nc(-c3ccccc3OC)n(C[C@H]3CCC[NH2+]C3)c(=O)c2c1 ZINC000028712134 563062892 /nfs/dbraw/zinc/06/28/92/563062892.db2.gz QTMCHHWITGOFQV-IBGZPJMESA-N 1 0 434.584 4.308 1 0 IIAFRO COc1cc2c(cc1OC)C[N@H+](CCc1ccc(NC(=O)c3ccc(N)cc3)cc1)CC2 ZINC000029062146 563073760 /nfs/dbraw/zinc/07/37/60/563073760.db2.gz IPGHATJIKSKXQN-UHFFFAOYSA-N 1 0 431.536 4.139 1 0 IIAFRO C[C@H](c1nc(-c2ccc(S(=O)(=O)C(F)(F)F)cc2)no1)[C@H]([NH3+])C(F)=C1CCCC1 ZINC000029126088 563074578 /nfs/dbraw/zinc/07/45/78/563074578.db2.gz NBLWLYVRVVAYFB-BONVTDFDSA-N 1 0 433.427 4.259 1 0 IIAFRO Cc1cc(-c2ccoc2)ccc1S(=O)(=O)Nc1cc(N2C[C@@H](C)[NH2+][C@@H](C)C2)ccc1F ZINC000035998198 563090731 /nfs/dbraw/zinc/09/07/31/563090731.db2.gz MDIMTUAIQYXVLD-CALCHBBNSA-N 1 0 443.544 4.382 1 0 IIAFRO O=c1c(-c2ccc(OC(F)(F)F)cc2)cccn1[C@@H](C[N@H+]1CC[C@H](O)C1)c1ccccc1 ZINC000036190533 563092051 /nfs/dbraw/zinc/09/20/51/563092051.db2.gz VQLWORQLQXNPGX-UGKGYDQZSA-N 1 0 444.453 4.070 1 0 IIAFRO CC(C)[C@H](C[N@@H+]1CC[C@@](C)(c2cccc(O)c2)[C@H](C)C1)NC(=O)CCc1cccc(O)c1 ZINC000040499266 563104122 /nfs/dbraw/zinc/10/41/22/563104122.db2.gz DFBGQGLHDQXMIG-ZBKJKTKLSA-N 1 0 438.612 4.471 1 0 IIAFRO C[C@H]([NH3+])CNCc1cccc(-n2nc(C(F)(F)F)cc2-c2nnc(-c3ccccc3)o2)c1 ZINC000040880746 563109812 /nfs/dbraw/zinc/10/98/12/563109812.db2.gz AGXSWWXHZRAXTP-AWEZNQCLSA-N 1 0 442.445 4.045 1 0 IIAFRO Cc1nnc2n1-c1ccc(NC(=O)C3CC[NH+](Cc4ccc(Cl)cc4)CC3)cc1CC2 ZINC000040894623 563110323 /nfs/dbraw/zinc/11/03/23/563110323.db2.gz DXWKXXMAPKKMQV-UHFFFAOYSA-N 1 0 435.959 4.178 1 0 IIAFRO C[NH+]1CCN(c2cccc3[nH]c(-c4n[nH]c5cc(-c6ccc(CO)cc6)ccc54)nc32)CC1 ZINC000040913365 563111102 /nfs/dbraw/zinc/11/11/02/563111102.db2.gz XJMUQSPFRGDRSM-UHFFFAOYSA-N 1 0 438.535 4.017 1 0 IIAFRO CCCC[N@H+](Cc1ccccc1Cl)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000040916141 563111342 /nfs/dbraw/zinc/11/13/42/563111342.db2.gz HTECLVGPBIKBCN-JOCHJYFZSA-N 1 0 434.918 4.400 1 0 IIAFRO CCCC[N@H+](Cc1ccc(Cl)cc1)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000040918684 563111842 /nfs/dbraw/zinc/11/18/42/563111842.db2.gz GMEAJZPKFAOBST-QFIPXVFZSA-N 1 0 434.918 4.400 1 0 IIAFRO NC(=O)c1ccc(F)c2c1C[C@@H]([N@H+](CCCc1c[nH]c3cc(F)ccc13)C1CCC1)CO2 ZINC000040943528 563113670 /nfs/dbraw/zinc/11/36/70/563113670.db2.gz BAIWKWLUINJQMA-GOSISDBHSA-N 1 0 439.506 4.336 1 0 in-vitro IIAFRO C[NH+](C)Cc1ccc(N2CCN(c3nnc(Cc4ccccc4)c4ccccc43)CC2)nc1 ZINC000040953704 563114288 /nfs/dbraw/zinc/11/42/88/563114288.db2.gz YAHTVMUYWFSGED-UHFFFAOYSA-N 1 0 438.579 4.004 1 0 IIAFRO CCCCN1CC[NH+]([C@H]2C[C@@]3(C)[C@@H](CC[C@H]4[C@@H]5CC[C@H](O)[C@@]5(C)CC[C@@H]43)C[C@@H]2O)CC1 ZINC000040954963 563114587 /nfs/dbraw/zinc/11/45/87/563114587.db2.gz BVPCSUOXZMCYMH-JOXZBDCSSA-N 1 0 432.693 4.147 1 0 IIAFRO Cc1cccc2[nH]c(-c3ccc(-c4ccc(C[NH+]5CCN(CCO)CC5)cc4)cc3)nc21 ZINC000045228477 563125720 /nfs/dbraw/zinc/12/57/20/563125720.db2.gz BFPDAOYQEPYJOP-UHFFFAOYSA-N 1 0 426.564 4.315 1 0 IIAFRO O=c1[nH]c2cccc(N3CC[NH+](CCC[C@H]4CCc5c6cc(F)ccc6[nH]c5C4)CC3)c2o1 ZINC000045261169 563127817 /nfs/dbraw/zinc/12/78/17/563127817.db2.gz MEEJIZJKZLHYFR-KRWDZBQOSA-N 1 0 448.542 4.449 1 0 IIAFRO Nc1ncc2c(n1)c(-c1cc3c[nH]nc3c(-c3cc4ccccc4s3)c1)cn2CC[NH3+] ZINC000045335993 563131419 /nfs/dbraw/zinc/13/14/19/563131419.db2.gz JPOSFPUHBHRUAX-UHFFFAOYSA-N 1 0 425.521 4.397 1 0 IIAFRO [NH3+]C1CCN(c2ccc3[nH]nc(S(=O)(=O)c4cccc5c(Cl)cccc54)c3c2)CC1 ZINC000045364609 563132958 /nfs/dbraw/zinc/13/29/58/563132958.db2.gz LTWJNOFKAYZXFU-UHFFFAOYSA-N 1 0 440.956 4.130 1 0 IIAFRO COc1cc2nc(N3CCC([NH+](C)C)CC3)nc(NC3CCCCCC3)c2cc1OC ZINC000045497202 563134502 /nfs/dbraw/zinc/13/45/02/563134502.db2.gz XWMACLNQDPPMDY-UHFFFAOYSA-N 1 0 427.593 4.312 1 0 IIAFRO CCCCc1ccc(S(=O)(=O)Nc2ccc3c(c2)CC[N@@H+](C[C@@H]2CCOC2)CC3)cc1 ZINC000049013947 563135255 /nfs/dbraw/zinc/13/52/55/563135255.db2.gz VXQFXXSVHLFFQD-NRFANRHFSA-N 1 0 442.625 4.267 1 0 IIAFRO Cc1ncoc1-c1nnc(SCCC[N@@H+]2C[C@@H]3C[C@]3(c3ccc(Cl)cc3F)C2)n1C ZINC000049045843 563136561 /nfs/dbraw/zinc/13/65/61/563136561.db2.gz MDHNTQJUKKBCMM-QKKBWIMNSA-N 1 0 447.967 4.327 1 0 IIAFRO O=C(Nc1cc2cc[nH]c(=O)c2cc1Cl)[C@@H]1C[NH2+]C[C@H]1c1ccc(Cl)cc1Cl ZINC000049109443 563138121 /nfs/dbraw/zinc/13/81/21/563138121.db2.gz NXWWCIVBMGLEIM-LSDHHAIUSA-N 1 0 436.726 4.430 1 0 IIAFRO COc1ccc([C@@H](NC(=O)C2CC[NH+](CCOc3ccccc3)CC2)c2ccccn2)cc1 ZINC000061904517 563148148 /nfs/dbraw/zinc/14/81/48/563148148.db2.gz MMSRITLQIQRSBA-AREMUKBSSA-N 1 0 445.563 4.087 3 0 IIAFRO O=C1NCc2ccc(OCCCC[NH+]3CCN(c4cccc5cc(F)ccc54)CC3)cc21 ZINC000064539398 563155066 /nfs/dbraw/zinc/15/50/66/563155066.db2.gz MKHIWRPHVPOJRQ-UHFFFAOYSA-N 1 0 433.527 4.204 1 0 IIAFRO Cc1ccnc(C(C)(C)C(=O)Nc2ccc(N3CCC([NH2+]CC4CC4)CC3)c(Cl)c2)n1 ZINC000064560588 563156289 /nfs/dbraw/zinc/15/62/89/563156289.db2.gz RXLIQBIKVPZJRV-UHFFFAOYSA-N 1 0 442.007 4.323 1 0 IIAFRO CC1(C)CC(NC(=O)C(=O)Nc2ccc(Cl)cc2OCc2ccccc2)CC(C)(C)[NH2+]1 ZINC000066260116 563160707 /nfs/dbraw/zinc/16/07/07/563160707.db2.gz ZPZYWBPZBOYRIH-UHFFFAOYSA-N 1 0 443.975 4.283 1 0 IIAFRO O=C(Nc1cccc(O)c1)c1ccc(OCCC[NH+]2CCCC2)cc1OCc1cccnc1 ZINC000072182342 563167405 /nfs/dbraw/zinc/16/74/05/563167405.db2.gz VVVKRAXPLJPTMG-UHFFFAOYSA-N 1 0 447.535 4.483 1 0 IIAFRO COc1ccccc1OC[C@@H](O)C[N@H+](C)Cc1c(C)nn(Cc2ccccc2Cl)c1C ZINC000072182516 563167493 /nfs/dbraw/zinc/16/74/93/563167493.db2.gz JIVNADXFRMEDNH-FQEVSTJZSA-N 1 0 443.975 4.082 1 0 IIAFRO C[NH+](C)CCCCC(=O)Nc1ccc(NC(=S)NC(=O)c2ccc(Cl)cc2)cc1 ZINC000073198335 563170020 /nfs/dbraw/zinc/17/00/20/563170020.db2.gz MJMJSPFTODESEF-UHFFFAOYSA-N 1 0 432.977 4.137 1 0 IIAFRO Cn1c2ccc(S(=O)(=O)c3cccc(OC(F)(F)F)c3)cc2c2c1C[C@@H]1CC[C@H]2[NH2+]1 ZINC000082158638 563173987 /nfs/dbraw/zinc/17/39/87/563173987.db2.gz MXQRYUKHQQGBEL-YVEFUNNKSA-N 1 0 436.455 4.259 1 0 IIAFRO O=C(NCc1ccccc1)[C@@H]1CC[C@]23CC[N@H+](CC4CC4)C[C@]2(Cc2ccc(O)cc23)C1 ZINC000084617686 563174489 /nfs/dbraw/zinc/17/44/89/563174489.db2.gz ZUURCFBMXFSBDG-KEKPKEOLSA-N 1 0 430.592 4.405 1 0 IIAFRO Oc1ccccc1SC[C@H](O)C[NH+]1CCC(C(O)(c2ccccc2)c2ccccc2)CC1 ZINC000084671933 563175486 /nfs/dbraw/zinc/17/54/86/563175486.db2.gz YHYBDYBRJHKOOF-XMMPIXPASA-N 1 0 449.616 4.493 1 0 IIAFRO Nc1ncc(-c2cnn(C3CC[NH2+]CC3)c2)cc1-c1nc2ccc(-c3cccnc3)cc2o1 ZINC000084739056 563178938 /nfs/dbraw/zinc/17/89/38/563178938.db2.gz RVRQORICXXJPES-UHFFFAOYSA-N 1 0 437.507 4.322 1 0 IIAFRO CC1=C(CC(=O)NCCC[NH+](C)C)c2cc(F)ccc2/C1=C\c1ccc([S@@](C)=O)cc1 ZINC000084740230 563178961 /nfs/dbraw/zinc/17/89/61/563178961.db2.gz CKOLZWNFHVZPLU-FJJDGPBSSA-N 1 0 440.584 4.349 1 0 IIAFRO Clc1ccc(OCc2noc(C[C@@H]3CC[N@H+](CCOCc4ccccc4)C3)n2)cc1 ZINC000084740335 563179022 /nfs/dbraw/zinc/17/90/22/563179022.db2.gz AYUAXSWLGLROIF-IBGZPJMESA-N 1 0 427.932 4.383 1 0 IIAFRO CCCS(=O)(=O)N1CC(c2ccc3c(c2)[C@@H](Cc2cccc(Cl)c2)[C@H]([NH3+])CC3)C1 ZINC000088261131 563180406 /nfs/dbraw/zinc/18/04/06/563180406.db2.gz DPMPBUSBSLJNJI-DHIUTWEWSA-N 1 0 433.017 4.079 1 0 IIAFRO CC[N@@H+]1CCC[C@H]1CNC(=O)c1ccc2c(c1)NC(=O)/C(=C/c1ccc(F)cc1)S2 ZINC000095553823 563181115 /nfs/dbraw/zinc/18/11/15/563181115.db2.gz WFXQSSYJYIVJOQ-UMUMUWHJSA-N 1 0 425.529 4.125 1 0 IIAFRO COCCOc1ccccc1NC(=O)N[C@@H]1CC[N@H+](Cc2ccc3cc(F)ccc3c2)C1 ZINC000095576733 563185985 /nfs/dbraw/zinc/18/59/85/563185985.db2.gz KEWOMAXHGIMGIW-JOCHJYFZSA-N 1 0 437.515 4.400 1 0 IIAFRO OC[C@H]1[C@@H](c2ccc(/C=C/c3ccccc3)cc2)[C@@H]2CN(Cc3cncnc3)CCCC[N@H+]12 ZINC000095874282 563194768 /nfs/dbraw/zinc/19/47/68/563194768.db2.gz GNLMNZNOHRCWHM-KJPPBGDRSA-N 1 0 440.591 4.072 1 0 IIAFRO O=C(Cn1ccc(=[NH+]Cc2ccccc2)cc1)c1ccc(I)cc1 ZINC000001225203 562920976 /nfs/dbraw/zinc/92/09/76/562920976.db2.gz IDJDCGJGNHIOGF-UHFFFAOYSA-N 1 0 428.273 4.077 1 0 IIAFRO NC(=[NH2+])c1cccc(Cn2c(C(=O)NCc3ccccc3Cl)cc3c2cccc3O)c1 ZINC000003833789 562939071 /nfs/dbraw/zinc/93/90/71/562939071.db2.gz SGJDMUGIHITLIK-UHFFFAOYSA-N 1 0 432.911 4.263 1 0 IIAFRO CC[NH+](CC)CCC[C@@H](C)n1c2nc(C)nc(N3CCOCC3)c2nc1-c1ccccc1 ZINC000008017327 562948868 /nfs/dbraw/zinc/94/88/68/562948868.db2.gz JLLNQGPCINPOPD-LJQANCHMSA-N 1 0 436.604 4.321 1 0 IIAFRO C[N@H+](Cc1cnc2ccccn12)C1CCN(c2cccc(NC(=O)c3cccnc3)c2)CC1 ZINC000012029102 562980383 /nfs/dbraw/zinc/98/03/83/562980383.db2.gz QDKAFUNJUARFGI-UHFFFAOYSA-N 1 0 440.551 4.082 1 0 IIAFRO O[C@H](CC[NH+]1CCN(c2cccc3c2OCCO3)CC1)c1csc2ccc(F)cc21 ZINC000013491149 562990397 /nfs/dbraw/zinc/99/03/97/562990397.db2.gz HHHBXYJMJDRSJI-HXUWFJFHSA-N 1 0 428.529 4.057 1 0 IIAFRO COc1cc(/C=C\c2ccc(OC)c(NC(=O)[C@@H]([NH3+])Cc3ccccc3)c2)cc2c1OCO2 ZINC000013493212 562990847 /nfs/dbraw/zinc/99/08/47/562990847.db2.gz YZAVTYZJEWCRAJ-GWQNQTGSSA-N 1 0 446.503 4.111 1 0 IIAFRO Cc1nn(-c2ccccc2)c(OC[C@@H](O)C[NH+](C(C)C)C(C)C)c1C(=O)c1ccccc1 ZINC000013555938 562993096 /nfs/dbraw/zinc/99/30/96/562993096.db2.gz LYFQOGBMXIPPKQ-QHCPKHFHSA-N 1 0 435.568 4.270 1 0 IIAFRO CN(CC[N@H+](C)CCN1C(=O)CC2(CCCC2)CC1=O)c1cc(Cl)ccc1Cl ZINC000013560145 562994160 /nfs/dbraw/zinc/99/41/60/562994160.db2.gz IOLUHLGDTSFFNV-UHFFFAOYSA-N 1 0 426.388 4.071 1 0 IIAFRO O=C(CC[C@@H]1CCC[N@H+](Cc2ccc3c(c2)OCCO3)C1)NCc1ccc(F)c(F)c1 ZINC000013637002 562998337 /nfs/dbraw/zinc/99/83/37/562998337.db2.gz CNDGIAMBNKDVEK-KRWDZBQOSA-N 1 0 430.495 4.045 3 0 IIAFRO O=C1CC[N@@H+](CCc2ccccc2)CCN1CCSc1ccc(Br)cc1 ZINC000013661700 562999802 /nfs/dbraw/zinc/99/98/02/562999802.db2.gz LTJNMAPWJSECEG-UHFFFAOYSA-N 1 0 433.415 4.318 3 0 IIAFRO Cc1c(CC[NH+]2CCN(c3ccc(Br)cn3)CC2)c2cccc3c2n1CCC3 ZINC000013740400 563003052 /nfs/dbraw/zinc/00/30/52/563003052.db2.gz NOLOVJDDHPIMTG-UHFFFAOYSA-N 1 0 439.401 4.418 1 0 IIAFRO O=C(c1ccc(Cl)c(Cl)c1)N1CC=C(C[NH2+]Cc2cccc(-n3cccn3)n2)CC1 ZINC000013797284 563007519 /nfs/dbraw/zinc/00/75/19/563007519.db2.gz YRORIMQUZRKBBX-UHFFFAOYSA-N 1 0 442.350 4.136 1 0 IIAFRO COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CC[N@@H+](C[C@H](C)C(=O)c1ccc(C)cc1)C2 ZINC000013980981 563014147 /nfs/dbraw/zinc/01/41/47/563014147.db2.gz UMARMBAQEGJZMU-PXIOFLNLSA-N 1 0 433.548 4.048 1 0 IIAFRO CC(C)(C)C[NH2+]CCn1c(Sc2nc3cccc(Cl)c3s2)nc2c1ncnc2N ZINC000014974520 563016807 /nfs/dbraw/zinc/01/68/07/563016807.db2.gz YLCDEKPILDISJG-UHFFFAOYSA-N 1 0 448.021 4.459 1 0 IIAFRO COc1ccc(S(=O)(=O)c2ccc(CN3CC[N@@H+](C4CCCCC4)C[C@H]3C)cc2)cc1 ZINC000022924586 563025818 /nfs/dbraw/zinc/02/58/18/563025818.db2.gz VFKYCWCBFFUIIU-HXUWFJFHSA-N 1 0 442.625 4.367 1 0 IIAFRO O[C@@H]1CCN(Cc2ccccc2Br)C[C@H]1[NH+]1CCC(c2ccccc2)CC1 ZINC000022940516 563026821 /nfs/dbraw/zinc/02/68/21/563026821.db2.gz OEGBCLPXHDMCSN-DHIUTWEWSA-N 1 0 429.402 4.264 1 0 IIAFRO Cc1c(-c2ccccc2F)c(=O)n(C[C@H]([NH3+])c2ccccc2)c(=O)n1[C@H](C)c1ccccc1 ZINC000026385780 563031529 /nfs/dbraw/zinc/03/15/29/563031529.db2.gz ZYLFHFHILRRKIV-KOSHJBKYSA-N 1 0 443.522 4.434 1 0 IIAFRO COc1ccc(C(F)(F)F)cc1[C@H]1COC[C@]2(C1)OCC[NH2+][C@H]2c1ccc(F)cc1 ZINC000026566569 563033113 /nfs/dbraw/zinc/03/31/13/563033113.db2.gz FPUVUFYSZBNZLU-NQERJWCQSA-N 1 0 425.422 4.457 1 0 IIAFRO COC(=O)[C@]12CCC[N@@H+]1C[C@](Cc1ccc3ccccc3c1)(NC(=O)OC(C)(C)C)CC2 ZINC000026578088 563034029 /nfs/dbraw/zinc/03/40/29/563034029.db2.gz DQTPASJHHDKYEQ-IZZNHLLZSA-N 1 0 438.568 4.447 1 0 IIAFRO COc1ccc(C[C@H]2[NH2+]CCc3c4cc(I)ccc4[nH]c32)cc1OC ZINC000026670186 563035297 /nfs/dbraw/zinc/03/52/97/563035297.db2.gz GSXWLZYYQQKDSG-QGZVFWFLSA-N 1 0 448.304 4.219 1 0 IIAFRO CCOc1ccccc1N(C)C(=O)[C@H](C)C1(O)CC[NH+](CCc2ccccc2Cl)CC1 ZINC000027554150 563043640 /nfs/dbraw/zinc/04/36/40/563043640.db2.gz KZFHIHWZSCWXBD-IBGZPJMESA-N 1 0 445.003 4.407 1 0 IIAFRO CC[NH+](CC)CCN1c2ccc(Cl)cc2S[C@@H](c2ccc(OC)cc2)[C@@H](O)C1=O ZINC000027736407 563046480 /nfs/dbraw/zinc/04/64/80/563046480.db2.gz QDYPFYYQCPPKQF-RTWAWAEBSA-N 1 0 434.989 4.231 1 0 IIAFRO COc1cc2c(cc1OC)C(C)(C)CO[C@H]2CC[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000027895550 563048190 /nfs/dbraw/zinc/04/81/90/563048190.db2.gz YYWXYJYKZSQSNO-QFIPXVFZSA-N 1 0 428.548 4.404 1 0 IIAFRO CSc1sc(C(N)=[NH2+])cc1-c1csc(N2CCN(c3ccccc3F)CC2)n1 ZINC000028005055 563049394 /nfs/dbraw/zinc/04/93/94/563049394.db2.gz CTQWFTBDLQESBX-UHFFFAOYSA-N 1 0 433.603 4.343 1 0 IIAFRO CCc1ncnc2cc(OC[C@@H](O)C[NH2+]C(C)(C)Cc3cc4ccccc4[nH]3)c(OC)cc21 ZINC000028127704 563051291 /nfs/dbraw/zinc/05/12/91/563051291.db2.gz BHILSLXDFGXTIZ-IBGZPJMESA-N 1 0 448.567 4.033 1 0 IIAFRO CN(C(=O)c1ccc2nc(NC(=O)c3cccs3)n(CCC[NH3+])c2c1)C1CCCCC1 ZINC000028822789 563065729 /nfs/dbraw/zinc/06/57/29/563065729.db2.gz MREFPWMRKNGHTG-UHFFFAOYSA-N 1 0 439.585 4.104 1 0 IIAFRO O=c1c2ccccc2ncn1CCCC[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000028866112 563067180 /nfs/dbraw/zinc/06/71/80/563067180.db2.gz AJQHTFDOWXUHQW-UHFFFAOYSA-N 1 0 430.474 4.018 1 0 IIAFRO Cc1ccc2c(OCC[NH+]3CCC(Cc4ccc5c(c4)NC(=O)CO5)CC3)ccc(F)c2n1 ZINC000028887169 563068165 /nfs/dbraw/zinc/06/81/65/563068165.db2.gz GTOCVTGKLQYQMQ-UHFFFAOYSA-N 1 0 449.526 4.347 1 0 IIAFRO O=C1NCN(c2ccccc2)C12CC[NH+](C(c1ccc(F)cc1)c1ccc(F)cc1)CC2 ZINC000028886225 563068168 /nfs/dbraw/zinc/06/81/68/563068168.db2.gz YROLXDODAUVJLI-UHFFFAOYSA-N 1 0 433.502 4.483 1 0 IIAFRO COc1ccc(-c2nc(C(N)=O)c(C[NH2+]C3CCCC3)o2)c2ccc(C(F)(F)F)nc12 ZINC000028950216 563069505 /nfs/dbraw/zinc/06/95/05/563069505.db2.gz HKTNXADYSWFJTK-UHFFFAOYSA-N 1 0 434.418 4.048 1 0 IIAFRO C[NH+](C)Cc1ccn2c(c1)nc(-c1ccc(F)cc1)c2-c1ccnc(NC(=O)C2CCC2)n1 ZINC000028963737 563070865 /nfs/dbraw/zinc/07/08/65/563070865.db2.gz JHXOUIIUJWQJAO-UHFFFAOYSA-N 1 0 444.514 4.398 1 0 IIAFRO CC(C)C(=O)N[C@@H]1CCc2ccc(CC[NH+]3CCN(c4nsc5ccccc54)CC3)cc21 ZINC000029038607 563071840 /nfs/dbraw/zinc/07/18/40/563071840.db2.gz NDCFZCPGTKKFMD-HSZRJFAPSA-N 1 0 448.636 4.421 1 0 IIAFRO COc1cc(/C=C/C(=O)NCCCNc2c3ccccc3[nH+]c3c2CCCC3)ccc1O ZINC000029047029 563072745 /nfs/dbraw/zinc/07/27/45/563072745.db2.gz WCIMPGNOMNOHJN-WYMLVPIESA-N 1 0 431.536 4.459 1 0 IIAFRO CN1CCN(C)[C@@H](C[NH+]2CCC(c3cc(-c4ccncc4)c(-c4ccc(F)cc4)[nH]3)CC2)C1 ZINC000029125960 563074497 /nfs/dbraw/zinc/07/44/97/563074497.db2.gz LWWGLIWPTBCFBC-XMMPIXPASA-N 1 0 447.602 4.308 1 0 IIAFRO O=C1NC(c2ccccc2)(c2ccccc2)CN1C1CC[NH+](Cc2cccc(O)c2)CC1 ZINC000034802140 563087599 /nfs/dbraw/zinc/08/75/99/563087599.db2.gz OWTHNZCKZNYDHG-UHFFFAOYSA-N 1 0 427.548 4.326 1 0 IIAFRO O=C1CCc2ccc(OCCCC[NH+]3CCN(c4cccc5ccccc54)CC3)nc2N1 ZINC000034962169 563088611 /nfs/dbraw/zinc/08/86/11/563088611.db2.gz QGNOXTFZOLDODX-UHFFFAOYSA-N 1 0 430.552 4.101 1 0 investigational IIAFRO O=C(CSC[C@H]1CCC[N@@H+]2CCCC[C@H]12)N1c2ccccc2C(=O)Nc2cccnc21 ZINC000036289058 563092582 /nfs/dbraw/zinc/09/25/82/563092582.db2.gz RHVNICICUIGDJK-YLJYHZDGSA-N 1 0 436.581 4.310 1 0 IIAFRO COc1ccncc1-c1ccc2c(c1)occ(-c1ccc(N3CC[C@@H]([NH+](C)C)C3)nc1)c2=O ZINC000036351583 563093418 /nfs/dbraw/zinc/09/34/18/563093418.db2.gz GOBMQLOIUCACAA-LJQANCHMSA-N 1 0 442.519 4.066 1 0 IIAFRO CN(c1cccc2nc(CN3CCC[C@H]4CCc5cccnc5[C@H]43)cn21)C1CC[NH+](C)CC1 ZINC000036478882 563095588 /nfs/dbraw/zinc/09/55/88/563095588.db2.gz MCUQDGOWDVSXPT-IDISGSTGSA-N 1 0 444.627 4.159 1 0 IIAFRO CCC[N@H+](CCCc1c[nH]c2ccc(F)cc12)[C@@H]1COc2c(F)ccc(C(=O)NC)c2C1 ZINC000040847668 563107707 /nfs/dbraw/zinc/10/77/07/563107707.db2.gz VZLIWDYGGZDESG-SFHVURJKSA-N 1 0 441.522 4.454 1 0 in-vitro IIAFRO c1ccc2c(c1)c1c(n2CCc2nnnn2CC[NH+]2CCCC2)-c2ccccc2CCC1 ZINC000040939203 563113244 /nfs/dbraw/zinc/11/32/44/563113244.db2.gz UFKPXYMWITYSIV-UHFFFAOYSA-N 1 0 426.568 4.122 1 0 IIAFRO COc1cccc2c1O[C@H](c1ccc(OCCC[NH+]3CCCCC3)cc1)[C@@H](C)S2(=O)=O ZINC000043017668 563116895 /nfs/dbraw/zinc/11/68/95/563116895.db2.gz DVRYVDLSLSFVCU-JPYJTQIMSA-N 1 0 445.581 4.246 1 0 IIAFRO COc1ccc2c(c[n+]3c(c2OCc2ccccn2)-c2cc4c(cc2CC3)OCO4)c1OC ZINC000043017011 563116963 /nfs/dbraw/zinc/11/69/63/563116963.db2.gz HGYVPWNROOVWLS-UHFFFAOYSA-N 1 0 443.479 4.070 1 0 IIAFRO CCC[C@H](C)Nc1nc(N[C@@H](CC(C)C)C(=O)NCCOc2ccccc2)cc(C)[nH+]1 ZINC000045201834 563124808 /nfs/dbraw/zinc/12/48/08/563124808.db2.gz HRKKDVOYJFIZRN-RXVVDRJESA-N 1 0 427.593 4.407 1 0 IIAFRO O=C(Nc1cc2cc[nH]c(=O)c2cc1Cl)[C@H]1C[NH2+]C[C@H]1c1cccc(C(F)(F)F)c1 ZINC000049035521 563136291 /nfs/dbraw/zinc/13/62/91/563136291.db2.gz YTLDKYRSLDUIMH-HOTGVXAUSA-N 1 0 435.833 4.142 1 0 IIAFRO CCOc1cc(C[NH+]2CCC(Nc3nc4cc(NC(C)=O)ccc4o3)CC2)ccc1OC ZINC000049792388 563139847 /nfs/dbraw/zinc/13/98/47/563139847.db2.gz XOEOXYIMADHJLD-UHFFFAOYSA-N 1 0 438.528 4.270 1 0 in-vitro IIAFRO Clc1ccccc1[C@@H](c1nnnn1Cc1ccccc1)N1CCC[N@@H+](C2CCC2)CC1 ZINC000062225062 563152173 /nfs/dbraw/zinc/15/21/73/563152173.db2.gz HIRXBKGMDOMISH-QHCPKHFHSA-N 1 0 436.991 4.024 1 0 IIAFRO COc1cc(-c2nc(CNCCC[NH+](C)C)cc3c4ccccc4[nH]c32)cc(OC)c1OC ZINC000064447165 563153136 /nfs/dbraw/zinc/15/31/36/563153136.db2.gz NXDXVNBYSDDMIA-UHFFFAOYSA-N 1 0 448.567 4.450 1 0 IIAFRO CC(C)c1nc(C(=O)N2CCOC3(CC[NH+](Cc4ccc(Cl)cc4)CC3)C2)cs1 ZINC000064548899 563155546 /nfs/dbraw/zinc/15/55/46/563155546.db2.gz WBBYBFVZVFEOLK-UHFFFAOYSA-N 1 0 434.005 4.427 1 0 IIAFRO O=C(Nc1cccc(OCCCCCN2CC[NH2+]CC2)c1)NC12CC3CC(CC(C3)C1)C2 ZINC000066259268 563160495 /nfs/dbraw/zinc/16/04/95/563160495.db2.gz UDVJSYFVWSYVIP-UHFFFAOYSA-N 1 0 440.632 4.231 1 0 IIAFRO Cc1nc(C(=O)N2CCC([NH2+][C@H](c3ccc(C(F)(F)F)cc3)c3cccnc3)CC2)co1 ZINC000072185513 563168083 /nfs/dbraw/zinc/16/80/83/563168083.db2.gz PSTZAAKKPZCWKU-OAQYLSRUSA-N 1 0 444.457 4.381 1 0 IIAFRO O=C(c1cscn1)N1CCC([NH2+][C@@H](c2cccnc2)c2ccc(Cl)cc2F)CC1 ZINC000072186270 563168208 /nfs/dbraw/zinc/16/82/08/563168208.db2.gz PRPFRWYIKRSJRR-FQEVSTJZSA-N 1 0 430.936 4.314 1 0 IIAFRO Nc1ccc(-c2c[nH]c3ccc(-c4cncc(OC[C@H]([NH3+])c5ccccc5)n4)cc32)c(F)n1 ZINC000073129340 563168592 /nfs/dbraw/zinc/16/85/92/563168592.db2.gz YGMPEFYYVAJTDF-FQEVSTJZSA-N 1 0 440.482 4.487 1 0 IIAFRO CN1CCC([N@@H+]2CC[C@@]3(CN(C(=O)c4cc5cc(F)ccc5[nH]4)c4ccccc43)C2)CC1 ZINC000073221224 563170629 /nfs/dbraw/zinc/17/06/29/563170629.db2.gz MWOMEWMABYLMHK-SANMLTNESA-N 1 0 432.543 4.005 1 0 IIAFRO C[C@@H]1CC[C@@H](N2CC[C@]3(C2)CN(C(=O)c2cc4ccc(F)cc4[nH]2)c2ccccc23)C[NH2+]1 ZINC000073239919 563171159 /nfs/dbraw/zinc/17/11/59/563171159.db2.gz MYPHZBOANNRFAS-VGYIUAJSSA-N 1 0 432.543 4.051 1 0 IIAFRO C[C@@H]1c2nc(-c3ccc(F)cc3)c(Nc3ccc(F)c(Cl)c3)n2CCN1C(=O)C[NH3+] ZINC000084687940 563175847 /nfs/dbraw/zinc/17/58/47/563175847.db2.gz ATIDIHSQWJUBFD-GFCCVEGCSA-N 1 0 431.874 4.087 1 0 IIAFRO C[N@@H+]1CCC[C@H]1CCNC(=O)c1ccc2c(c1)NC(=O)/C(=C/c1ccccc1F)S2 ZINC000095556575 563181523 /nfs/dbraw/zinc/18/15/23/563181523.db2.gz TYFNXKAGLYTLIQ-XESZTULISA-N 1 0 425.529 4.125 1 0 IIAFRO C[NH+](C)CCN(Cc1ccccc1)[C@H](c1cc2ccccc2o1)c1nnnn1C(C)(C)C ZINC000095567156 563183674 /nfs/dbraw/zinc/18/36/74/563183674.db2.gz AVSIKFNUKOTRAV-HSZRJFAPSA-N 1 0 432.572 4.328 3 0 IIAFRO Cc1ccc(Oc2cccc(C[N@H+]3CCC[C@H](n4cc(C)c(=O)[nH]c4=O)C3)c2)cc1Cl ZINC000095571791 563184555 /nfs/dbraw/zinc/18/45/55/563184555.db2.gz RQVBEYJGUUARAF-IBGZPJMESA-N 1 0 439.943 4.436 1 0 IIAFRO O=C(N[C@@H]1C2CC[NH+](CC2)[C@H]1Cc1cccnc1)c1cc2cccc(-c3ccccn3)c2o1 ZINC000095580418 563187283 /nfs/dbraw/zinc/18/72/83/563187283.db2.gz RHEXLHIHPNHWGB-UKILVPOCSA-N 1 0 438.531 4.325 1 0 IIAFRO COc1ccc2c(c1)CCc1c(-c3ccc(OCC[NH+]4CCCCC4)cc3)nc(N)nc1-2 ZINC000096935145 563199468 /nfs/dbraw/zinc/19/94/68/563199468.db2.gz KGHNKNWLMDRAQN-UHFFFAOYSA-N 1 0 430.552 4.365 1 0 IIAFRO COc1ccccc1OCC[NH2+]C[C@@H](O)COc1ccc2c(c1)Nc1ccccc1S2 ZINC000096939646 563200041 /nfs/dbraw/zinc/20/00/41/563200041.db2.gz MSRGWDDJQBBUDA-QGZVFWFLSA-N 1 0 438.549 4.312 1 0 IIAFRO O=C(c1ccc(C[S@@](=O)c2cccc(Cl)c2)o1)N1CCC([NH+]2CCCCC2)CC1 ZINC000020514582 526671727 /nfs/dbraw/zinc/67/17/27/526671727.db2.gz FSEFNXSEKFUSCR-LJAQVGFWSA-N 1 0 434.989 4.331 1 0 IIAFRO CC(C)N1CN(c2ccccc2)C2(CC[NH+](CCCC(=O)c3ccc(F)cc3)CC2)C1=O ZINC000001640739 562923499 /nfs/dbraw/zinc/92/34/99/562923499.db2.gz MBRYDMABFFRSOS-UHFFFAOYSA-N 1 0 437.559 4.338 1 0 IIAFRO CCCO[C@]12Cc3c4ccccc4[nH]c3[C@]3(C)Oc4c5c(ccc4O)C[C@H]1[N@@H+](C)CC[C@]532 ZINC000003823677 562938911 /nfs/dbraw/zinc/93/89/11/562938911.db2.gz RQEWKYAELBNARL-NVSKSXHLSA-N 1 0 430.548 4.401 1 0 IIAFRO CC(C)[C@@H](C[N@@H+]1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)CCc1ccc(O)cc1 ZINC000004424128 562943310 /nfs/dbraw/zinc/94/33/10/562943310.db2.gz BOXRUELCJUEBJH-FBQMUFCQSA-N 1 0 438.612 4.471 1 0 IIAFRO Cc1ccc(Cl)cc1N1CCN(CC(=O)Nc2ccc(C[NH+]3CCCCC3)cc2)CC1 ZINC000008680688 562961647 /nfs/dbraw/zinc/96/16/47/562961647.db2.gz ICJCBXYUQYODIT-UHFFFAOYSA-N 1 0 441.019 4.395 3 0 IIAFRO O[C@@H](c1ccc(F)cc1)C1CC[NH+](CCc2ccccc2I)CC1 ZINC000013473856 562988481 /nfs/dbraw/zinc/98/84/81/562988481.db2.gz UGKMIYGDPWUKLG-FQEVSTJZSA-N 1 0 439.312 4.418 1 0 IIAFRO CC(=O)c1cccc(NC(=O)NCCC[N@H+]2CC[C@H](Cc3ccccc3)C[C@@H]2[C@H](C)O)c1 ZINC000013443647 562986749 /nfs/dbraw/zinc/98/67/49/562986749.db2.gz IJDYYTNTHROURD-NIRIFSCTSA-N 1 0 437.584 4.105 1 0 IIAFRO O=c1c(-c2cccc(OC(F)(F)F)c2)cccn1[C@H](C[N@H+]1CC[C@@H](O)C1)c1ccccc1 ZINC000013488476 562989642 /nfs/dbraw/zinc/98/96/42/562989642.db2.gz YURULKGWGZYSBI-DENIHFKCSA-N 1 0 444.453 4.070 1 0 IIAFRO Cc1cc(N2CCOCC2)c2c([nH+]1)N(c1ccc(C(C)C)cc1Br)CC(=O)N2 ZINC000013584806 562995032 /nfs/dbraw/zinc/99/50/32/562995032.db2.gz QIQOVXWOBVJVCD-UHFFFAOYSA-N 1 0 445.361 4.203 1 0 IIAFRO COc1ccc(OC)c(NC(=O)NCCCOc2cccc(C[NH+]3CCCCC3)c2)c1 ZINC000013725239 563001352 /nfs/dbraw/zinc/00/13/52/563001352.db2.gz IWEHBWQRQSXYND-UHFFFAOYSA-N 1 0 427.545 4.280 1 0 IIAFRO CC[N@H+](CCOc1cn(-c2ccc(F)cc2)c2ccc(Cl)cc12)CCN1CCNC1=O ZINC000013758607 563004712 /nfs/dbraw/zinc/00/47/12/563004712.db2.gz RXCYMHUQTXMXGO-UHFFFAOYSA-N 1 0 444.938 4.149 1 0 IIAFRO O=C(c1ccc(Cl)c(Cl)c1)N1CCC[C@H](C[NH2+]Cc2cccc(-n3cccn3)n2)C1 ZINC000013782319 563006765 /nfs/dbraw/zinc/00/67/65/563006765.db2.gz HEKIEZYPSOEEPQ-MRXNPFEDSA-N 1 0 444.366 4.216 1 0 IIAFRO COc1ccc(CN(CC[NH+]2CCN(C/C=C/c3ccccc3)CC2)c2ccccn2)cc1 ZINC000022925680 563025967 /nfs/dbraw/zinc/02/59/67/563025967.db2.gz MHMSJQGEVKUFEQ-JXMROGBWSA-N 1 0 442.607 4.428 1 0 IIAFRO O=C1CCC[C@@H]1C[NH+]1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000022927462 563026198 /nfs/dbraw/zinc/02/61/98/563026198.db2.gz WWVCDGBLRMRJOM-OAQYLSRUSA-N 1 0 428.523 4.058 1 0 IIAFRO O=C1CC[C@](c2ccccc2)(C2CC[NH+](Cc3cccc(Br)c3)CC2)C(=O)N1 ZINC000026009849 563028377 /nfs/dbraw/zinc/02/83/77/563028377.db2.gz DYTBYMZVEZJGCL-QHCPKHFHSA-N 1 0 441.369 4.036 1 0 IIAFRO COc1cc(C[C@@H](C)[N@H+](C)Cc2ccccc2)c(OC)cc1I ZINC000026016286 563028594 /nfs/dbraw/zinc/02/85/94/563028594.db2.gz VUTIOUDXJLIQDY-CQSZACIVSA-N 1 0 425.310 4.371 1 0 IIAFRO CC(C)[C@H](C[N@@H+]1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)CCc1ccccc1O ZINC000027559738 563044087 /nfs/dbraw/zinc/04/40/87/563044087.db2.gz WSUCZJGZHUFDQE-IUGBQFMMSA-N 1 0 438.612 4.471 1 0 IIAFRO COc1ccc([C@@H]2Sc3cc(Cl)c(Cl)cc3N(CC[NH+](C)C)C(=O)[C@@H]2O)cc1 ZINC000027743979 563046552 /nfs/dbraw/zinc/04/65/52/563046552.db2.gz LVUOVZMYEDGNTJ-MOPGFXCFSA-N 1 0 441.380 4.105 1 0 IIAFRO COc1ccc([C@H]2Sc3cc(Cl)c(Cl)cc3N(CC[NH+](C)C)C(=O)[C@H]2O)cc1 ZINC000027744001 563046622 /nfs/dbraw/zinc/04/66/22/563046622.db2.gz LVUOVZMYEDGNTJ-RBUKOAKNSA-N 1 0 441.380 4.105 1 0 IIAFRO Cc1ccc2c(c1)[nH]c(=O)n2C1CCN(C[C@H]2COc3cc(Cl)c(Cl)cc3O2)CC1 ZINC000027900822 563048376 /nfs/dbraw/zinc/04/83/76/563048376.db2.gz CSWPXFJLPYOJHN-HNNXBMFYSA-N 1 0 448.350 4.422 1 0 IIAFRO O=c1[nH]c2cc(Cl)c(Cl)cc2n1C1CCN(C[C@H]2COc3ccccc3O2)CC1 ZINC000027901051 563048385 /nfs/dbraw/zinc/04/83/85/563048385.db2.gz IBDNNLHNJRDNAM-AWEZNQCLSA-N 1 0 434.323 4.113 1 0 IIAFRO C[C@H]([C@@H](c1ccc2cc(OCc3cccc(C(N)=O)c3)ccc2c1)n1ccnc1)[NH+](C)C ZINC000028344446 563052987 /nfs/dbraw/zinc/05/29/87/563052987.db2.gz GNOBXZHCXJWOKL-CJAUYULYSA-N 1 0 428.536 4.254 1 0 IIAFRO O=CNc1cc([C@@H](O)C[NH2+]CCc2ccc(OCCCCc3ccccc3)cc2)ccc1O ZINC000028370655 563053752 /nfs/dbraw/zinc/05/37/52/563053752.db2.gz RBOFECQTQOPLLJ-MHZLTWQESA-N 1 0 448.563 4.228 1 0 IIAFRO COc1ccc(OC)c(-c2cc(-c3c[nH]c4ccccc43)nc(N3CC[NH+](C)CC3)n2)c1 ZINC000028476103 563055716 /nfs/dbraw/zinc/05/57/16/563055716.db2.gz CBPRIJFIAAMHPH-UHFFFAOYSA-N 1 0 429.524 4.061 1 0 IIAFRO Cn1c(=O)c(-c2ccc(F)cc2)c(-c2ccnc(Oc3ccccc3)n2)n1C1CC[NH2+]CC1 ZINC000028523539 563056271 /nfs/dbraw/zinc/05/62/71/563056271.db2.gz KEEBBIPAGWEDGB-UHFFFAOYSA-N 1 0 445.498 4.167 1 0 IIAFRO CN(C)c1ccc(CC[NH2+]C[C@@H](c2ccccc2)N2CCN(c3ccccc3)CC2)cc1 ZINC000028523716 563056367 /nfs/dbraw/zinc/05/63/67/563056367.db2.gz BAQQNRHJCRAASN-NDEPHWFRSA-N 1 0 428.624 4.448 1 0 IIAFRO NC(=[NH2+])SCCOc1oc(=O)c2cc(NC(=O)CCc3ccccc3)ccc2c1Cl ZINC000028756323 563063416 /nfs/dbraw/zinc/06/34/16/563063416.db2.gz ZTNZOCYWDXEXTB-UHFFFAOYSA-N 1 0 445.928 4.023 1 0 IIAFRO Cc1ccc2c(cccc2OCC[NH+]2CCC(Cc3cc(F)c4c(c3)NC(=O)CO4)CC2)n1 ZINC000028887260 563068153 /nfs/dbraw/zinc/06/81/53/563068153.db2.gz VAVZXPZGWYPIMQ-UHFFFAOYSA-N 1 0 449.526 4.347 1 0 IIAFRO COc1ccc(C[NH+]2CCC(N3C[C@H](c4ccnc5ccc(OC)cc54)OC3=O)CC2)cc1 ZINC000028893585 563068598 /nfs/dbraw/zinc/06/85/98/563068598.db2.gz QPSAYNQDLOGFNA-RUZDIDTESA-N 1 0 447.535 4.410 1 0 IIAFRO C[NH+](C)Cc1ccn2c(c1)nc(-c1ccc(F)cc1)c2-c1nc(N)ncc1Br ZINC000028963807 563070941 /nfs/dbraw/zinc/07/09/41/563070941.db2.gz ZTOXZGFRPKZXLT-UHFFFAOYSA-N 1 0 441.308 4.004 1 0 IIAFRO O[C@](C[NH2+]Cc1ccc(C(F)(F)F)cc1)(Cn1cncn1)c1ccc(Cl)cc1Cl ZINC000029040352 563072000 /nfs/dbraw/zinc/07/20/00/563072000.db2.gz MTLPLSBPVYTCDI-GOSISDBHSA-N 1 0 445.272 4.281 1 0 IIAFRO Cc1cc(CN2CC[NH+](C(C)C)CC2)cnc1-c1ccc(C(=O)Nc2ccccc2N)cc1 ZINC000029042498 563072166 /nfs/dbraw/zinc/07/21/66/563072166.db2.gz CZEDAPGUDUPBHW-UHFFFAOYSA-N 1 0 443.595 4.418 1 0 IIAFRO O=C(NCCC[N@H+]1CCC[C@@H](Cc2ccc(F)cc2)C1)Nc1cccc(-n2ccnc2)c1 ZINC000029399017 563079254 /nfs/dbraw/zinc/07/92/54/563079254.db2.gz OHIYEDUJYUSSGN-NRFANRHFSA-N 1 0 435.547 4.478 1 0 IIAFRO CCc1ccc2c(c1)C(=O)Nc1cccnc1N2C(=O)CN1CCCC[C@H]1C[NH+](CC)CC ZINC000029463671 563080247 /nfs/dbraw/zinc/08/02/47/563080247.db2.gz VZVIXQWQBRJQTH-FQEVSTJZSA-N 1 0 449.599 4.071 1 0 IIAFRO O=c1c(-c2cccc(OC(F)(F)F)c2)cccn1[C@@H](C[N@H+]1CC[C@H](O)C1)c1ccccc1 ZINC000036190528 563091978 /nfs/dbraw/zinc/09/19/78/563091978.db2.gz YURULKGWGZYSBI-UGKGYDQZSA-N 1 0 444.453 4.070 1 0 IIAFRO Cc1ccccc1[C@]1(O)CCCC[C@@H]1[NH+]1CCC2(CC1)C(=O)NC[C@H]2c1ccc(F)cc1 ZINC000038147533 563096366 /nfs/dbraw/zinc/09/63/66/563096366.db2.gz YOPNTSIGLQHKEH-NLJOTIRTSA-N 1 0 436.571 4.260 1 0 IIAFRO CN(C)c1n[nH]c2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4c[nH]c5ccccc45)c3)cc21 ZINC000038480207 563097851 /nfs/dbraw/zinc/09/78/51/563097851.db2.gz PNTMGLLXKMAHJM-IBGZPJMESA-N 1 0 426.524 4.121 1 0 IIAFRO Cc1ccc(Oc2ccc(C(=O)NCC[NH3+])cc2NC(=O)CCc2ccccc2)cc1C ZINC000040767045 563106713 /nfs/dbraw/zinc/10/67/13/563106713.db2.gz ULLWLUHPSGMYNC-UHFFFAOYSA-N 1 0 431.536 4.356 1 0 IIAFRO c1ccc2c(c1)c1c(n2CCc2nnn(CC[NH+]3CCCC3)n2)-c2ccccc2CCC1 ZINC000040952447 563114113 /nfs/dbraw/zinc/11/41/13/563114113.db2.gz NRRMZPKCOVXNON-UHFFFAOYSA-N 1 0 426.568 4.122 1 0 IIAFRO COc1cccc(OC)c1OCC[NH2+]C[C@@H]1COC(c2ccccc2)(c2ccccc2)CO1 ZINC000040955916 563114671 /nfs/dbraw/zinc/11/46/71/563114671.db2.gz XDMUHNCCYHIUIM-HSZRJFAPSA-N 1 0 449.547 4.031 1 0 IIAFRO COc1ccccc1-c1ccc(CNC(=O)[C@@H](C[NH+]2CCN(C)CC2)c2ccccc2)cc1 ZINC000045202442 563125014 /nfs/dbraw/zinc/12/50/14/563125014.db2.gz OVGXCXMZCAUAOH-SANMLTNESA-N 1 0 443.591 4.010 1 0 IIAFRO C[C@H]([NH3+])C(=O)Nc1nc2c(s1)CCCC[C@@H]2C(=O)NC(c1ccccc1)c1ccccc1 ZINC000045245339 563126459 /nfs/dbraw/zinc/12/64/59/563126459.db2.gz WKXXKYIQGBPWCP-LPHOPBHVSA-N 1 0 448.592 4.145 1 0 IIAFRO CC1(C)C=Cc2cccc(C[NH+]3CCC4(CCN(C(=O)c5ccnc(N)c5)CC4)CC3)c2O1 ZINC000045260392 563127749 /nfs/dbraw/zinc/12/77/49/563127749.db2.gz QCIHJSOOSHZRET-UHFFFAOYSA-N 1 0 446.595 4.366 1 0 IIAFRO C[N@H+](Cc1cccc(O)c1)[C@@H]1CCCN(c2cc(NC(=O)c3ccc(F)cc3)ccn2)C1 ZINC000045334345 563130964 /nfs/dbraw/zinc/13/09/64/563130964.db2.gz UELCKRDGFRNDKU-JOCHJYFZSA-N 1 0 434.515 4.279 1 0 IIAFRO Cc1cc(OCc2ccc(F)cc2F)c(Br)c(=O)n1Cc1ccccc1C[NH3+] ZINC000049019860 563135584 /nfs/dbraw/zinc/13/55/84/563135584.db2.gz XIAJFWOACHIGML-UHFFFAOYSA-N 1 0 449.295 4.283 1 0 IIAFRO [NH3+][C@H](CNc1ncc(-c2ccc3cn[nH]c(=O)c3c2)s1)Cc1ccc(C(F)(F)F)cc1 ZINC000049036323 563136440 /nfs/dbraw/zinc/13/64/40/563136440.db2.gz IJVKFTRBSAEFTG-INIZCTEOSA-N 1 0 445.470 4.047 1 0 IIAFRO O=C(Nc1cc2cc[nH]c(=O)c2cc1Cl)[C@H]1C[NH2+]C[C@H]1c1ccc(Cl)cc1Cl ZINC000049109439 563138171 /nfs/dbraw/zinc/13/81/71/563138171.db2.gz NXWWCIVBMGLEIM-GJZGRUSLSA-N 1 0 436.726 4.430 1 0 IIAFRO COc1cccc(Sc2ccc(-c3ccc(CCC([NH3+])(CO)CO)cc3)c(F)c2)c1 ZINC000049111788 563138261 /nfs/dbraw/zinc/13/82/61/563138261.db2.gz KNBYLHVGHHTTJU-UHFFFAOYSA-N 1 0 427.541 4.267 1 0 IIAFRO Cc1ncoc1-c1nnc(SCCC[N@@H+]2C[C@H]3C[C@@]3(c3ccc(Cl)cc3)C2)n1C ZINC000058538433 563144147 /nfs/dbraw/zinc/14/41/47/563144147.db2.gz JASDXILVHIDXCQ-IERDGZPVSA-N 1 0 429.977 4.188 1 0 IIAFRO COc1ccc([C@H](NC(=O)C2CC[NH+](CCc3ccccc3)CC2)c2ccccn2)cc1 ZINC000061895697 563147165 /nfs/dbraw/zinc/14/71/65/563147165.db2.gz OVJFMMXTEHWPAG-SANMLTNESA-N 1 0 429.564 4.251 3 0 IIAFRO Cc1ccc([C@H](NC(=O)C2CC[NH+](CCOc3ccccc3)CC2)c2ccccn2)cc1 ZINC000061902735 563147851 /nfs/dbraw/zinc/14/78/51/563147851.db2.gz RHCWEOLUJZLMSD-SANMLTNESA-N 1 0 429.564 4.387 3 0 IIAFRO COc1cc(NC(=O)Nc2nc([C@@H]([NH3+])CCc3ccccc3)cs2)cc(OC)c1OC ZINC000061908478 563148962 /nfs/dbraw/zinc/14/89/62/563148962.db2.gz LJDZUKTWYAMHLJ-INIZCTEOSA-N 1 0 442.541 4.446 3 0 IIAFRO C[NH+](C)CCNC(=O)c1cc(-c2ccccc2)sc1NC(=O)Nc1ccc2n[nH]cc2c1 ZINC000066262783 563160902 /nfs/dbraw/zinc/16/09/02/563160902.db2.gz VXIKSQKTIPKASH-UHFFFAOYSA-N 1 0 448.552 4.227 1 0 IIAFRO Cc1ncoc1C(=O)NC1CC[NH+]([C@@H](c2ccc(C(F)(F)F)cc2)c2cccnc2)CC1 ZINC000072101545 563162731 /nfs/dbraw/zinc/16/27/31/563162731.db2.gz ZPQKXTJLYNRLJM-FQEVSTJZSA-N 1 0 444.457 4.381 1 0 IIAFRO COc1ccc2c(c1)c([C@@H]1CC[N@H+](C)C1)cn2S(=O)(=O)c1ccccc1Br ZINC000072176897 563165766 /nfs/dbraw/zinc/16/57/66/563165766.db2.gz DRHAGPVCFUFBDL-CQSZACIVSA-N 1 0 449.370 4.069 1 0 IIAFRO CC[N@@H+]1CC[C@@H](c2cn(S(=O)(=O)c3ccccc3Br)c3ccccc23)C1 ZINC000072176989 563165864 /nfs/dbraw/zinc/16/58/64/563165864.db2.gz WPYFDDYWFOATMX-OAHLLOKOSA-N 1 0 433.371 4.450 1 0 IIAFRO Cc1c(F)cc(F)cc1Oc1c(C(=O)N2CC[NH2+]CC2)c2cnccc2n1-c1ccccc1 ZINC000072180183 563166760 /nfs/dbraw/zinc/16/67/60/563166760.db2.gz KCNCOEDICAEBKM-UHFFFAOYSA-N 1 0 448.473 4.450 1 0 IIAFRO Cc1ccc(F)cc1Oc1c(C(=O)N2CC[NH2+]CC2)c2c[nH]c(=O)cc2n1-c1ccccc1 ZINC000072180208 563166872 /nfs/dbraw/zinc/16/68/72/563166872.db2.gz IORKATLIJSVWBH-UHFFFAOYSA-N 1 0 446.482 4.016 1 0 IIAFRO O=C(c1cc2cc(Cl)ccc2[nH]1)N1C[C@@]2(CCN([C@H]3CCC[NH2+]C3)C2)c2ccccc21 ZINC000073219261 563170446 /nfs/dbraw/zinc/17/04/46/563170446.db2.gz YVMHHVZDNUCECN-DFBJGRDBSA-N 1 0 434.971 4.177 1 0 IIAFRO Cc1[nH]nc2cnc(-c3cncc(OC[C@H]([NH3+])Cc4cccc(C(F)(F)F)c4)c3)cc12 ZINC000073404338 563172772 /nfs/dbraw/zinc/17/27/72/563172772.db2.gz UMTWTCVTRDYHQQ-QGZVFWFLSA-N 1 0 427.430 4.296 1 0 IIAFRO CC(C)(C)c1nc2cc(S(=O)(=O)CCCC(F)(F)F)ccc2n1CC1CC[NH2+]CC1 ZINC000082154322 563173462 /nfs/dbraw/zinc/17/34/62/563173462.db2.gz FGXSFAPEIMHFJS-UHFFFAOYSA-N 1 0 445.551 4.450 1 0 IIAFRO COc1cc(C(=O)N(C/C=C/c2ccccc2)CC[C@@H]2CCC[N@@H+]2C)cc(OC)c1OC ZINC000084604846 563174254 /nfs/dbraw/zinc/17/42/54/563174254.db2.gz WQAJMCVGYHWLAI-UBQCRTFRSA-N 1 0 438.568 4.352 1 0 IIAFRO CCCS(=O)(=O)NCCCc1ccc2c(c1)[C@H](Cc1ccccc1)[C@@H]([NH2+]CC)CC2 ZINC000088260959 563180278 /nfs/dbraw/zinc/18/02/78/563180278.db2.gz KQCCVDFBLRKHGL-DQEYMECFSA-N 1 0 428.642 4.199 1 0 IIAFRO CCC[N@H+](CCN1CCN(c2ccc3[nH]ccc3c2)CC1)[C@@H]1CCc2c(O)cccc2C1 ZINC000095574730 563185415 /nfs/dbraw/zinc/18/54/15/563185415.db2.gz GZIUGYGQNRNHAD-HSZRJFAPSA-N 1 0 432.612 4.265 1 0 IIAFRO COc1cccc(OC)c1OCC[NH2+]C[C@H]1COCC(c2ccccc2)(c2ccccc2)O1 ZINC000095593894 563190829 /nfs/dbraw/zinc/19/08/29/563190829.db2.gz MFUWMPKHVOQTMZ-QHCPKHFHSA-N 1 0 449.547 4.031 1 0 IIAFRO O=C1c2cccc3cccc(c32)C(=O)N1CC[NH2+]CCOc1ccc(OC(F)(F)F)cc1 ZINC000096928022 563198255 /nfs/dbraw/zinc/19/82/55/563198255.db2.gz OBUPEUBWWZSJEX-UHFFFAOYSA-N 1 0 444.409 4.003 1 0 IIAFRO CC[NH+](CC)CCOc1ccc([C@@H]2[C@@H]3CCc4cc(OC)ccc4C3=NN2C(C)=O)cc1 ZINC000096932215 563198784 /nfs/dbraw/zinc/19/87/84/563198784.db2.gz YWQRMQADBLJRKZ-AOYPEHQESA-N 1 0 435.568 4.286 1 0 IIAFRO COc1nc2ccccc2cc1CN(Cc1ccc(Cl)cc1)C[C@@H](O)C[NH+]1CCCC1 ZINC000096939096 563200017 /nfs/dbraw/zinc/20/00/17/563200017.db2.gz SAPFEAHMUBBCJH-QHCPKHFHSA-N 1 0 439.987 4.356 1 0 IIAFRO CC(C)Oc1ccccc1N1CC[NH+](Cc2cccc(CN3C(=O)CC(C)CC3=O)c2)CC1 ZINC000003804298 132268094 /nfs/dbraw/zinc/26/80/94/132268094.db2.gz OKLHVQWFAGJSBO-UHFFFAOYSA-N 1 0 449.595 4.081 1 0 IIAFRO O[C@@H](C[NH2+]CCc1ccc(NC(=S)Nc2ccc(F)cc2)cc1)COc1ccccc1 ZINC000001902491 562925306 /nfs/dbraw/zinc/92/53/06/562925306.db2.gz SVHBNKXDBOOIMT-QFIPXVFZSA-N 1 0 439.556 4.207 1 0 IIAFRO COCCCNC(=O)C1CC[NH+](Cc2cc3ccccc3n2Cc2cccc(C)c2)CC1 ZINC000008606965 562957157 /nfs/dbraw/zinc/95/71/57/562957157.db2.gz SFIUNJOPGWJAMM-UHFFFAOYSA-N 1 0 433.596 4.363 1 0 IIAFRO CC[C@H](C)[N@H+](C)Cc1cccc(C2(O)CCN(S(=O)(=O)c3ccc(F)c(C)c3)CC2)c1 ZINC000008828498 562964591 /nfs/dbraw/zinc/96/45/91/562964591.db2.gz WHPFGYKPRHEFSL-IBGZPJMESA-N 1 0 448.604 4.037 3 0 IIAFRO Cc1cc2nc(N3CCC([NH2+][C@H](C)c4nc(-c5ccccn5)no4)CC3)nc(C)c2cc1C ZINC000011995739 562980151 /nfs/dbraw/zinc/98/01/51/562980151.db2.gz YTLSHGNGHIGPGE-GOSISDBHSA-N 1 0 443.555 4.320 1 0 IIAFRO COc1cccc(NC(=O)N2CCO[C@H](C[NH+]3CCC(Cc4ccc(F)cc4)CC3)C2)c1 ZINC000013443621 562986695 /nfs/dbraw/zinc/98/66/95/562986695.db2.gz CBNWNPGNUKPULD-XMMPIXPASA-N 1 0 441.547 4.022 1 0 IIAFRO COC(=O)[C@@]12C[C@H]3C[C@H](CCOCc4ccccc4)[C@@H]1[N@H+](C3)CCc1c3ccccc3[nH]c12 ZINC000013522285 562991361 /nfs/dbraw/zinc/99/13/61/562991361.db2.gz JDFGPEMCSCTFBG-ZJEYLKNESA-N 1 0 444.575 4.452 1 0 IIAFRO O=C(CCCCC[NH+]1CCN(c2nc3ccccc3[nH]2)CC1)N[C@H]1CCCc2ccccc21 ZINC000013586540 562995316 /nfs/dbraw/zinc/99/53/16/562995316.db2.gz XJDKGSGTCUENMS-QHCPKHFHSA-N 1 0 445.611 4.439 1 0 IIAFRO Cc1cccc(N2CCC([NH2+]Cc3c(C(=O)N4CCCCC4)nc4c(C)cccn34)CC2)c1 ZINC000013595093 562996542 /nfs/dbraw/zinc/99/65/42/562996542.db2.gz IHWUOAWVSVUOQT-UHFFFAOYSA-N 1 0 445.611 4.336 3 0 IIAFRO COc1cccc2c1N1CC[N@H+](CCCCNC(=O)c3ccc4ccccc4c3)C[C@@H]1CC2 ZINC000013643299 562998635 /nfs/dbraw/zinc/99/86/35/562998635.db2.gz XLHPOAMYVQMRPZ-VWLOTQADSA-N 1 0 443.591 4.495 1 0 IIAFRO CC[NH+](CC)CCC1CCN(CC(=O)N2c3ccccc3NC(=O)c3ccccc32)CC1 ZINC000013651511 562999169 /nfs/dbraw/zinc/99/91/69/562999169.db2.gz XUDMGUQWGIINQG-UHFFFAOYSA-N 1 0 434.584 4.361 1 0 IIAFRO COc1cc(O)c([C@@H](CC[NH+]2CCCCC2)c2cc(OC)c(OC)c(OC)c2)c(OC)c1 ZINC000013661478 562999665 /nfs/dbraw/zinc/99/96/65/562999665.db2.gz ZLDAQCXGVCKEJL-IBGZPJMESA-N 1 0 445.556 4.443 3 0 IIAFRO C[N@H+](CCOCCNC(=S)Nc1ccc(OC(F)(F)F)cc1)Cc1ccccc1 ZINC000013742427 563003405 /nfs/dbraw/zinc/00/34/05/563003405.db2.gz RTBUCTZBKMKWAW-UHFFFAOYSA-N 1 0 427.492 4.020 1 0 IIAFRO C[C@@H]1CN(C(=O)N2Cc3c(-c4ccc(F)cc4)ncn3-c3ccc(F)cc32)C[C@@H](C)[NH+]1C ZINC000013758943 563004752 /nfs/dbraw/zinc/00/47/52/563004752.db2.gz WTZPZKVXLNWNIL-HZPDHXFCSA-N 1 0 437.494 4.282 1 0 IIAFRO CN(CCc1cc(Cl)c(Cl)cc1I)CC[NH+]1CCCC1 ZINC000022924996 563025846 /nfs/dbraw/zinc/02/58/46/563025846.db2.gz YREMDYBBCZPYRE-UHFFFAOYSA-N 1 0 427.157 4.168 1 0 IIAFRO O=C(CN1CC[NH+](CCCc2ccccc2)CC1)N(Cc1ccccc1)c1ccccc1 ZINC000022925753 563025973 /nfs/dbraw/zinc/02/59/73/563025973.db2.gz DKXHNCOJPUVDIZ-UHFFFAOYSA-N 1 0 427.592 4.470 1 0 IIAFRO CCCCCOC[C@@]1(C)CCc2c(C)c(OC(=O)[C@@H](N)CCCC[NH3+])c(C)c(C)c2O1 ZINC000026490160 563032473 /nfs/dbraw/zinc/03/24/73/563032473.db2.gz JSYZVIKFWHMTEJ-SQJMNOBHSA-N 1 0 434.621 4.264 1 0 IIAFRO CCCCN1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@@H]([C@@H](C)[NH+]2CCCC2)C1 ZINC000026723727 563035751 /nfs/dbraw/zinc/03/57/51/563035751.db2.gz GXELPJLAYDYLJB-DYESRHJHSA-N 1 0 426.432 4.333 1 0 IIAFRO COc1ccc(S(N)(=O)=O)cc1-c1ccc(C[N@@H+]2CCCCC[C@H]2c2ccccc2)[nH]1 ZINC000027552702 563043528 /nfs/dbraw/zinc/04/35/28/563043528.db2.gz GGKGOXNQDZREPO-QHCPKHFHSA-N 1 0 439.581 4.455 1 0 IIAFRO COc1ccccc1[C@H](CC[NH2+][C@H]1Cc2cc(OC)c(OC)cc2C[C@@H]1O)c1ccccc1 ZINC000027717759 563045738 /nfs/dbraw/zinc/04/57/38/563045738.db2.gz IWNSUKNCXBYTFL-VJTSUQJLSA-N 1 0 447.575 4.352 1 0 IIAFRO COc1ccc([C@@H](C[N@@H+]2CC[C@H](O)C2)N(C)C(=O)C(c2ccccc2)c2ccccc2)cc1 ZINC000027733007 563046216 /nfs/dbraw/zinc/04/62/16/563046216.db2.gz OJUFEFYXXALCRR-AZGAKELHSA-N 1 0 444.575 4.093 1 0 IIAFRO COc1cc2c(cc1OC)[C@@](C)(CCC[NH+]1CCN(c3ccc(F)cc3)CC1)OCC2 ZINC000027890121 563048071 /nfs/dbraw/zinc/04/80/71/563048071.db2.gz XHCDVMIZDTWUIF-RUZDIDTESA-N 1 0 428.548 4.233 1 0 IIAFRO COc1cc2c(cc1OC)[C@@](C)(CC[NH+]1CCN(c3ccc(Cl)cc3)CC1)OCC2 ZINC000027897228 563048185 /nfs/dbraw/zinc/04/81/85/563048185.db2.gz IIHGWIJHZNCURS-XMMPIXPASA-N 1 0 430.976 4.357 1 0 IIAFRO CC[C@@H](Oc1cc(C)ccc1Cl)[C@@H](O)C[NH+]1CCC(n2c(=O)[nH]c3ccccc32)CC1 ZINC000028352269 563053217 /nfs/dbraw/zinc/05/32/17/563053217.db2.gz QQKDFOMOMVSUHG-FCHUYYIVSA-N 1 0 443.975 4.147 1 0 IIAFRO CCCCC[N@@H+]1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@]2(O)Cc1c2ccccc2[nH]c1[C@H]3O5 ZINC000028522134 563056034 /nfs/dbraw/zinc/05/60/34/563056034.db2.gz YZUKMCNAQHMHIQ-ORZNUPDKSA-N 1 0 430.548 4.353 1 0 IIAFRO COc1cc2c(cc1N1C[C@@H](C)[N@@H+](C)[C@@H](C)C1)N(C(=O)Cc1cccc(Cl)c1F)CC2 ZINC000028522557 563056104 /nfs/dbraw/zinc/05/61/04/563056104.db2.gz UEBSDSYSHPUUBY-IYBDPMFKSA-N 1 0 445.966 4.148 1 0 IIAFRO COc1ccccc1CC[NH2+]C[C@H](c1ccccc1OC)N1CCN(c2ccccc2)CC1 ZINC000028523986 563056360 /nfs/dbraw/zinc/05/63/60/563056360.db2.gz JCIUJUGOJXTHOV-AREMUKBSSA-N 1 0 445.607 4.399 1 0 IIAFRO C[N@@H+]1CCC[C@H]1Cc1cn(S(=O)(=O)c2ccccc2Br)c2ccccc12 ZINC000028526036 563056871 /nfs/dbraw/zinc/05/68/71/563056871.db2.gz MURSURAGJUIOCO-INIZCTEOSA-N 1 0 433.371 4.278 1 0 IIAFRO C[NH+]1CCN(c2nccc3cc4c(cc32)N(C(=O)c2ccccc2C(F)(F)F)CC4)CC1 ZINC000028525989 563056902 /nfs/dbraw/zinc/05/69/02/563056902.db2.gz KUCJQCCHBWTUDZ-UHFFFAOYSA-N 1 0 440.469 4.208 1 0 IIAFRO COC(=O)CN1c2ccccc2C2(CC[NH+](Cc3ccc(-c4ccccc4)cc3)CC2)C1=O ZINC000028528379 563057188 /nfs/dbraw/zinc/05/71/88/563057188.db2.gz YEJAUONSLWIJGR-UHFFFAOYSA-N 1 0 440.543 4.407 1 0 IIAFRO Cc1cc(N(C)CC[NH+](C)C)nc2ccc(NC(=O)COc3ccc(Cl)cc3)cc12 ZINC000028569506 563058889 /nfs/dbraw/zinc/05/88/89/563058889.db2.gz HUINMAHGYCSHAO-UHFFFAOYSA-N 1 0 426.948 4.212 1 0 IIAFRO Brc1ccc(CCO[C@@H]2CCCC[C@H]2[NH+]2CCOCC2)c(Br)c1 ZINC000028653736 563061329 /nfs/dbraw/zinc/06/13/29/563061329.db2.gz VXBAWHDNKJASSK-QZTJIDSGSA-N 1 0 447.211 4.414 1 0 IIAFRO CCC(=O)N(c1ccccc1)C1CCN(C(=O)[C@@H]([NH3+])Cc2csc3ccccc23)CC1 ZINC000028703158 563061614 /nfs/dbraw/zinc/06/16/14/563061614.db2.gz BGCRLWZEKQHZFB-QFIPXVFZSA-N 1 0 435.593 4.205 1 0 IIAFRO CO[C@@H]1O[C@H](COCCCCC[NH3+])C[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1 ZINC000028771028 563064433 /nfs/dbraw/zinc/06/44/33/563064433.db2.gz RCABMNLPWDPLKS-QEGGNFSNSA-N 1 0 443.584 4.064 1 0 IIAFRO COc1ccc2nccc([C@@H]3CN(CCC[NH2+]Cc4cc5ccccc5[nH]4)C(=O)O3)c2c1 ZINC000028892349 563068506 /nfs/dbraw/zinc/06/85/06/563068506.db2.gz AQOIKSICNYLNIQ-DEOSSOPVSA-N 1 0 430.508 4.398 1 0 IIAFRO COc1ccc2nccc([C@@H]3CN([C@H]4CC[N@H+](Cc5cc6ccccc6[nH]5)C4)C(=O)O3)c2c1 ZINC000028892429 563068513 /nfs/dbraw/zinc/06/85/13/563068513.db2.gz INUSZQXXBJRUKZ-DFBJGRDBSA-N 1 0 442.519 4.493 1 0 IIAFRO O[C@@H](C[NH2+]CCOc1ccc(-c2coc(COCc3ccccc3)n2)cc1)c1cccnc1 ZINC000028959228 563070616 /nfs/dbraw/zinc/07/06/16/563070616.db2.gz CUDRJWAWTWOKFG-VWLOTQADSA-N 1 0 445.519 4.155 1 0 IIAFRO CCc1nc2cc3c(cc2o1)CC[N@H+](CCCSc1nnc(-c2cccnc2)n1C)CC3 ZINC000029127297 563074831 /nfs/dbraw/zinc/07/48/31/563074831.db2.gz WSSKPYCMFWWDPQ-UHFFFAOYSA-N 1 0 448.596 4.164 1 0 IIAFRO Cc1cc(C)n(-c2cc(NC(=O)Cc3ccc(C[NH+](C)C)cc3)nc(-c3ccc(C)o3)n2)n1 ZINC000029127686 563074912 /nfs/dbraw/zinc/07/49/12/563074912.db2.gz CVWQGNPVQUEBQT-UHFFFAOYSA-N 1 0 444.539 4.090 1 0 IIAFRO O=C(NCCC[N@H+]1CCC[C@@H](Cc2ccc(F)cc2)C1)Nc1cccc(-c2nnco2)c1 ZINC000029394661 563079134 /nfs/dbraw/zinc/07/91/34/563079134.db2.gz KFPIFLHWICOLPS-IBGZPJMESA-N 1 0 437.519 4.342 1 0 IIAFRO O=S(=O)(c1cccc2ccccc21)n1ccc2ccc([C@]3(O)CC[N@@H+]4CCC[C@@H]4C3)cc21 ZINC000029413596 563079902 /nfs/dbraw/zinc/07/99/02/563079902.db2.gz WHASPDDANATWBF-GJZUVCINSA-N 1 0 446.572 4.477 1 0 IIAFRO COc1cccc2c1CCC(=O)N2CCCC[NH+]1CCN(c2cccc(Cl)c2)CC1 ZINC000029557664 563082232 /nfs/dbraw/zinc/08/22/32/563082232.db2.gz QHTDBPSEAVYAAN-UHFFFAOYSA-N 1 0 427.976 4.230 1 0 IIAFRO C[C@H](Oc1cc(-c2cnn(CC3C[NH2+]C3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl ZINC000035997990 563090682 /nfs/dbraw/zinc/09/06/82/563090682.db2.gz IEURRAGGWNFCGM-NSHDSACASA-N 1 0 436.318 4.333 1 0 IIAFRO C[NH+](C)CCCn1cc(C2=C(c3csc4ccccc34)C(=O)NC2=O)c2ccccc21 ZINC000038940179 563098598 /nfs/dbraw/zinc/09/85/98/563098598.db2.gz XRZURBBBXNHUNO-UHFFFAOYSA-N 1 0 429.545 4.375 1 0 IIAFRO CN(C)C(=[NH2+])c1ccc(C(=O)Nc2ccsc2C(=O)Nc2ccc(Cl)cn2)cc1 ZINC000040406939 563101326 /nfs/dbraw/zinc/10/13/26/563101326.db2.gz NTATYANFBIDWNW-UHFFFAOYSA-N 1 0 427.917 4.188 1 0 IIAFRO CCC[N@H+](CCCc1c[nH]c2ccc(F)cc12)[C@H]1COc2c(F)ccc(C(=O)NC)c2C1 ZINC000040847666 563107686 /nfs/dbraw/zinc/10/76/86/563107686.db2.gz VZLIWDYGGZDESG-GOSISDBHSA-N 1 0 441.522 4.454 1 0 in-vitro IIAFRO C[NH2+]CCCn1c2ccc(O)cc2c2c1cc(-c1ccccc1Cl)c1c2C(=O)NC1=O ZINC000040848884 563107856 /nfs/dbraw/zinc/10/78/56/563107856.db2.gz ZVUWIVSUGDFQFO-UHFFFAOYSA-N 1 0 433.895 4.314 1 0 IIAFRO CCCC[N@H+](Cc1ccc(CC)cc1)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000040918611 563111857 /nfs/dbraw/zinc/11/18/57/563111857.db2.gz DMOLXTDVULATNN-XMMPIXPASA-N 1 0 428.527 4.309 1 0 IIAFRO O=C1NC(=O)C(=CNc2ccc(C[NH+]3CCCCC3)cc2)c2cc(-n3cccc3)ccc21 ZINC000042923145 563116179 /nfs/dbraw/zinc/11/61/79/563116179.db2.gz RJJWIXQRPWECBQ-ULJHMMPZSA-N 1 0 426.520 4.186 1 0 IIAFRO COc1cccc2c1O[C@@H](c1ccc(OCCC[NH+]3CCCCC3)cc1)[C@H](C)S2(=O)=O ZINC000043017665 563116927 /nfs/dbraw/zinc/11/69/27/563116927.db2.gz DVRYVDLSLSFVCU-FDDCHVKYSA-N 1 0 445.581 4.246 1 0 IIAFRO CC(C)n1nc(S(=O)(=O)c2cccc3ccccc32)c2cc(N3CC[C@@H]([NH3+])C3)ccc21 ZINC000043207080 563119671 /nfs/dbraw/zinc/11/96/71/563119671.db2.gz QNVKMRYWPVDPHU-GOSISDBHSA-N 1 0 434.565 4.141 1 0 IIAFRO COc1ccc2nccc([C@@H](O)CN3CCC([NH2+]CCc4c[nH]c5ccccc45)CC3)c2c1 ZINC000045211091 563125281 /nfs/dbraw/zinc/12/52/81/563125281.db2.gz LCHUZNYNBZPINM-MHZLTWQESA-N 1 0 444.579 4.055 1 0 IIAFRO O=C(N1CCN(c2cc[nH+]c3cc4c(cc32)N(Cc2ccccc2)CC4)CC1)C(F)(F)F ZINC000045227421 563125541 /nfs/dbraw/zinc/12/55/41/563125541.db2.gz TVULQENGSXNYHG-UHFFFAOYSA-N 1 0 440.469 4.008 1 0 IIAFRO COc1ccc2nccc([C@@H](O)C[NH+]3CCC(NCc4nc5ccccc5s4)CC3)c2c1 ZINC000045324913 563130982 /nfs/dbraw/zinc/13/09/82/563130982.db2.gz LCUGSNBFNNYYOF-QHCPKHFHSA-N 1 0 448.592 4.141 1 0 IIAFRO O=C1NCc2ccc3c(c21)C[C@@H]([N@H+](CCCc1c[nH]c2ccc(F)cc12)C1CCC1)CO3 ZINC000045335820 563131399 /nfs/dbraw/zinc/13/13/99/563131399.db2.gz KRRWQWFEECDVMT-HXUWFJFHSA-N 1 0 433.527 4.341 1 0 IIAFRO CCCCc1ccc(S(=O)(=O)Nc2ccc3c(c2)CC[N@@H+](Cc2cc[nH]n2)CC3)cc1 ZINC000049032834 563135826 /nfs/dbraw/zinc/13/58/26/563135826.db2.gz QCDCMDPVHPUROA-UHFFFAOYSA-N 1 0 438.597 4.154 1 0 IIAFRO CCCc1nc(-c2ccccc2)c(C[NH2+]CCN2CCN(c3ccccc3OC)CC2)o1 ZINC000053296687 563141932 /nfs/dbraw/zinc/14/19/32/563141932.db2.gz RESVDAVSSCAXPU-UHFFFAOYSA-N 1 0 434.584 4.215 1 0 IIAFRO COc1ccc(CCNC(=O)Nc2nc([C@H]([NH3+])CCc3ccccc3)cs2)cc1OC ZINC000061903793 563148022 /nfs/dbraw/zinc/14/80/22/563148022.db2.gz ALDWAWHNXPUECQ-GOSISDBHSA-N 1 0 440.569 4.157 3 0 IIAFRO CC[C@@H](C(=O)Nc1ccc(N2CCC([NH2+]CC3CC3)CC2)c(Cl)c1)c1ncccn1 ZINC000064573175 563156413 /nfs/dbraw/zinc/15/64/13/563156413.db2.gz XOYLQZAIBBYCBZ-LJQANCHMSA-N 1 0 427.980 4.231 1 0 IIAFRO CN1CC[NH+](CCCCOc2ccc(NC(=O)NC34CC5CC(CC(C5)C3)C4)cc2)CC1 ZINC000066259230 563160519 /nfs/dbraw/zinc/16/05/19/563160519.db2.gz INODXWLZQOPUDX-UHFFFAOYSA-N 1 0 440.632 4.183 1 0 IIAFRO O=C1CCc2ccc(OCCCC[NH+]3CCN(c4cccc(Cl)c4Cl)CC3)nc2N1 ZINC000071316084 563161906 /nfs/dbraw/zinc/16/19/06/563161906.db2.gz VULDVDPDFZYFND-UHFFFAOYSA-N 1 0 449.382 4.254 1 0 IIAFRO C[NH2+]CCOc1ccc2cc(NC(=O)c3ccc(O)c(CC=C(C)C)c3)c(=O)oc2c1C ZINC000071318695 563162137 /nfs/dbraw/zinc/16/21/37/563162137.db2.gz FFCMVZFYCFTJPS-UHFFFAOYSA-N 1 0 436.508 4.166 1 0 IIAFRO Cc1c(F)cccc1Oc1c(C(=O)N2CC[NH2+]CC2)c2cnccc2n1-c1ccccc1 ZINC000072180288 563166839 /nfs/dbraw/zinc/16/68/39/563166839.db2.gz MPYQQGSSQREHPC-UHFFFAOYSA-N 1 0 430.483 4.311 1 0 IIAFRO Cc1c(F)cc(F)cc1Oc1c(C(=O)N2CC[NH2+]CC2)c2cccnc2n1-c1ccccc1 ZINC000072181160 563167141 /nfs/dbraw/zinc/16/71/41/563167141.db2.gz MKTMQFYFWHFMOG-UHFFFAOYSA-N 1 0 448.473 4.450 1 0 IIAFRO Cc1cccc(C)c1Oc1c(C(=O)N2CC[NH2+]CC2)c2ncc(O)cc2n1-c1ccccc1 ZINC000072181542 563167217 /nfs/dbraw/zinc/16/72/17/563167217.db2.gz YHXAIWINNKJAHF-UHFFFAOYSA-N 1 0 442.519 4.186 1 0 IIAFRO O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)N1CCN(C[C@@H]2CCC[N@@H+](C3CC3)C2)CC1 ZINC000084708997 563177128 /nfs/dbraw/zinc/17/71/28/563177128.db2.gz XFVGWEJQGGMTKW-HNNXBMFYSA-N 1 0 444.929 4.383 1 0 IIAFRO CCCS(=O)(=O)NCCCc1ccc2c(c1)[C@H](Cc1ccccc1)[C@H]([NH2+]CC)CC2 ZINC000088260957 563180303 /nfs/dbraw/zinc/18/03/03/563180303.db2.gz KQCCVDFBLRKHGL-LOSJGSFVSA-N 1 0 428.642 4.199 1 0 IIAFRO COc1cc(C[NH2+]C[C@H](C)[C@H]2CCC3=Cc4c(cc(C)oc4=O)O[C@H]3C2)cc(OC)c1O ZINC000095554227 563181071 /nfs/dbraw/zinc/18/10/71/563181071.db2.gz GUXZSZAPDLNKGB-VHFSOBRXSA-N 1 0 441.524 4.041 1 0 IIAFRO C[NH+](C)CCN(Cc1ccccc1)[C@@H](c1cc2ccccc2o1)c1nnnn1C(C)(C)C ZINC000095567157 563183656 /nfs/dbraw/zinc/18/36/56/563183656.db2.gz AVSIKFNUKOTRAV-QHCPKHFHSA-N 1 0 432.572 4.328 3 0 IIAFRO CCCCn1nnnc1[C@H](c1cc2ccccc2o1)N(CC[NH+](C)C)Cc1ccccc1 ZINC000095567818 563183834 /nfs/dbraw/zinc/18/38/34/563183834.db2.gz IOQGVWLPVHVYNQ-DEOSSOPVSA-N 1 0 432.572 4.373 3 0 IIAFRO C[C@H]1[C@H]2[C@@H](O[C@]13CC[C@@H](C)C[NH2+]3)[C@H](O)[C@H]1[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]21C ZINC000095912239 291384833 /nfs/dbraw/zinc/38/48/33/291384833.db2.gz FBBNBCYJERUAGT-HOJQIBCSSA-N 1 0 431.661 4.338 1 0 biogenic,in-vitro IIAFRO CCOC(=O)C1(Cc2ccccc2)CC[NH+](Cc2cn(CC(=O)OC)c3ccccc23)CC1 ZINC000012434987 520464192 /nfs/dbraw/zinc/46/41/92/520464192.db2.gz LCYULLNHVUTCNC-UHFFFAOYSA-N 1 0 448.563 4.202 3 0 IIAFRO O=C(Nc1ccc(Oc2cccnc2)cc1)C1CC[NH+](Cc2ccc3nonc3c2)CC1 ZINC000012307475 527253410 /nfs/dbraw/zinc/25/34/10/527253410.db2.gz INKWOZOMSYCYQH-UHFFFAOYSA-N 1 0 429.480 4.261 1 0 IIAFRO Cc1ccc2c(cccc2OCC[NH+]2CCC(Cc3ccc4c(c3)NC(=O)CO4)CC2)n1 ZINC000006717045 556101986 /nfs/dbraw/zinc/10/19/86/556101986.db2.gz PJSUYRBCBFPCQW-UHFFFAOYSA-N 1 0 431.536 4.208 1 0 in-vitro IIAFRO CC[NH+]1CCC(Nc2ccc3c(c2)/C(=C(/c2ncc[nH]2)c2cccc(F)c2)C(=O)N3)CC1 ZINC000003820441 562938801 /nfs/dbraw/zinc/93/88/01/562938801.db2.gz CYPOOUITBHWAKE-FCQUAONHSA-N 1 0 431.515 4.356 1 0 IIAFRO COc1ccc(-n2nnnc2C2(Nc3ccccc3)CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000005741571 562944635 /nfs/dbraw/zinc/94/46/35/562944635.db2.gz PONASFNVQVGLDB-UHFFFAOYSA-N 1 0 440.551 4.274 1 0 IIAFRO OC1(c2cccnc2)CC[NH+](Cc2ccc3c(c2)CN(Cc2ccsc2)CCO3)CC1 ZINC000011790387 562979302 /nfs/dbraw/zinc/97/93/02/562979302.db2.gz HALJMYBMMMXYCR-UHFFFAOYSA-N 1 0 435.593 4.021 1 0 IIAFRO COc1ccccc1N1CC[NH+](CCCCN2C(=O)c3cccc4cccc(c43)C2=O)CC1 ZINC000013526377 562991752 /nfs/dbraw/zinc/99/17/52/562991752.db2.gz GNCURQFERCHEMV-UHFFFAOYSA-N 1 0 443.547 4.047 1 0 IIAFRO CC[NH+](CC)CCCN(C(=O)c1ccc(-c2ccccc2)[nH]1)[C@@H](C)C(=O)NC(C)(C)C ZINC000013581717 562994703 /nfs/dbraw/zinc/99/47/03/562994703.db2.gz GAMDOWNFBBHFCG-IBGZPJMESA-N 1 0 426.605 4.159 1 0 IIAFRO NC(=O)c1cc2cc(N3CC[NH+](CCCCc4c[nH]c5ccc(F)cc45)CC3)ccc2o1 ZINC000013582491 562994810 /nfs/dbraw/zinc/99/48/10/562994810.db2.gz GGTNSGOMXSGNLN-UHFFFAOYSA-N 1 0 434.515 4.297 1 0 IIAFRO COc1cc(NC(=O)C2CC2)c(Cl)cc1C(=O)N[C@H]1CC[N@@H+](C2CCCCCC2)C1 ZINC000013756911 563004507 /nfs/dbraw/zinc/00/45/07/563004507.db2.gz QEFSPTXBNNUABL-INIZCTEOSA-N 1 0 433.980 4.224 1 0 IIAFRO CN1C(=O)COc2cc(CCCC[NH+]3CCN(c4cccc(C(F)(F)F)c4)CC3)ccc21 ZINC000013779692 563006220 /nfs/dbraw/zinc/00/62/20/563006220.db2.gz WPAUYUKWTZISQN-UHFFFAOYSA-N 1 0 447.501 4.206 1 0 IIAFRO O=C(Cc1ccccc1)NCCC[NH2+]CCOC(c1ccc(F)cc1)c1ccc(F)cc1 ZINC000013800391 563007708 /nfs/dbraw/zinc/00/77/08/563007708.db2.gz DBQULVOZIKDPMG-UHFFFAOYSA-N 1 0 438.518 4.409 1 0 IIAFRO O=C1CCCC[C@@H]1C[NH+]1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000022927474 563026194 /nfs/dbraw/zinc/02/61/94/563026194.db2.gz QCSMZUDZLGLVEL-JOCHJYFZSA-N 1 0 442.550 4.448 1 0 IIAFRO C[C@@H](C[NH+]1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)c1ccccc1 ZINC000022939257 563026672 /nfs/dbraw/zinc/02/66/72/563026672.db2.gz RDJZKBHLFPKGGZ-NRFANRHFSA-N 1 0 428.584 4.103 1 0 IIAFRO O=C1CC[C@](c2ccccc2)(C2CC[NH+](Cc3ccc(Br)cc3)CC2)C(=O)N1 ZINC000026005802 563028303 /nfs/dbraw/zinc/02/83/03/563028303.db2.gz KIBLABCMQPRMIQ-QHCPKHFHSA-N 1 0 441.369 4.036 1 0 IIAFRO O=C1CC[C@@](c2ccccc2)(C2CC[NH+](Cc3ccccc3Br)CC2)C(=O)N1 ZINC000026008010 563028411 /nfs/dbraw/zinc/02/84/11/563028411.db2.gz PSWIYSNTEKDWMQ-HSZRJFAPSA-N 1 0 441.369 4.036 1 0 IIAFRO O=C1CC2(CCCC2)CC(=O)N1CCCC[NH2+]C[C@H]1COc2cc3ccccc3cc2O1 ZINC000026024810 563028728 /nfs/dbraw/zinc/02/87/28/563028728.db2.gz OFSGHWHEMBRMFA-NRFANRHFSA-N 1 0 436.552 4.059 1 0 IIAFRO COc1cccc([C@@H](C)[NH2+]C[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(C)cc2)c1 ZINC000026156952 563029156 /nfs/dbraw/zinc/02/91/56/563029156.db2.gz JUNDJOOSHBSSDD-OFNKIYASSA-N 1 0 438.593 4.244 1 0 IIAFRO COC(=O)C[C@@H]([NH2+]C[C@H]1CN=C(c2ccccc2F)c2ccccc2N1C)c1ccccc1 ZINC000027520129 563042665 /nfs/dbraw/zinc/04/26/65/563042665.db2.gz COAZJQLEWBNTGL-GBXCKJPGSA-N 1 0 445.538 4.376 1 0 IIAFRO O=S(=O)(c1cccc2cnccc21)N(CC[NH2+]Cc1ccccc1)Cc1ccccc1 ZINC000027554990 563043625 /nfs/dbraw/zinc/04/36/25/563043625.db2.gz GVCOHXNTBXCBSL-UHFFFAOYSA-N 1 0 431.561 4.216 1 0 IIAFRO C=C1[NH2+]C(=C)C(C(=O)OC(C)C)[C@@H](C2=CCN(C(=O)OC(C)(C)C)C=C2)C1C(=O)OC ZINC000027717096 563045762 /nfs/dbraw/zinc/04/57/62/563045762.db2.gz LVGAIMFISXBJEJ-ZMESVYRVSA-N 1 0 432.517 4.410 1 0 IIAFRO COc1cc2c(cc1OC)[C@@](C)(CC[NH+]1CCN(c3ccccc3Cl)CC1)OCC2 ZINC000027892245 563048055 /nfs/dbraw/zinc/04/80/55/563048055.db2.gz ITXYGSDFURIHJB-XMMPIXPASA-N 1 0 430.976 4.357 1 0 IIAFRO CCCCNC(=O)Oc1ccc(C2=Nc3c(N)[nH+]c(NC(=O)OCC)cc3N[C@H]2C)cc1 ZINC000028104118 563050755 /nfs/dbraw/zinc/05/07/55/563050755.db2.gz CPBQWBSDBLQYIE-ZDUSSCGKSA-N 1 0 440.504 4.056 1 0 IIAFRO CC1(C)[C@@H]2C[C@H]1C(C[NH+]1CCC(NC(=O)Nc3cncc(Br)c3)CC1)=CC2 ZINC000028708692 563062391 /nfs/dbraw/zinc/06/23/91/563062391.db2.gz LAXCBTSSOZXMRF-KXBFYZLASA-N 1 0 433.394 4.422 1 0 IIAFRO COc1ccc2nccc([C@H]3CN([C@@H]4CC[N@H+](Cc5cc6ccccc6[nH]5)C4)C(=O)O3)c2c1 ZINC000028892423 563068484 /nfs/dbraw/zinc/06/84/84/563068484.db2.gz INUSZQXXBJRUKZ-KBMIEXCESA-N 1 0 442.519 4.493 1 0 IIAFRO COc1ccc(C[NH+]2CCC(N3C[C@@H](c4ccnc5ccc(OC)cc54)OC3=O)CC2)cc1 ZINC000028893581 563068580 /nfs/dbraw/zinc/06/85/80/563068580.db2.gz QPSAYNQDLOGFNA-VWLOTQADSA-N 1 0 447.535 4.410 1 0 IIAFRO CC(=O)c1cccc(N2C(=O)CN(C3CC[NH+](CC4=CC[C@H]5C[C@@H]4C5(C)C)CC3)C2=O)c1 ZINC000028957115 563070428 /nfs/dbraw/zinc/07/04/28/563070428.db2.gz NASJJJCSCBBQEZ-REWPJTCUSA-N 1 0 435.568 4.115 1 0 IIAFRO COc1ccccc1N1CCN(C(=O)[C@@H]2C[N@@H+](C(C)C)C[C@H]2c2ccc(Cl)cc2)CC1 ZINC000028959618 563070735 /nfs/dbraw/zinc/07/07/35/563070735.db2.gz QJDICFDTWUXVNF-FCHUYYIVSA-N 1 0 442.003 4.121 1 0 IIAFRO CCCC(=O)Nc1nccc(-c2c(-c3ccc(F)cc3)nc3cc(C[NH+](C)C)ccn32)n1 ZINC000028963731 563070854 /nfs/dbraw/zinc/07/08/54/563070854.db2.gz ORVONZJQZUKQIV-UHFFFAOYSA-N 1 0 432.503 4.398 1 0 IIAFRO CC[NH+]1CCN(Cc2cnc(-c3ccc(C(=O)Nc4ccccc4N)cc3)c(C)c2)CC1 ZINC000029042649 563072246 /nfs/dbraw/zinc/07/22/46/563072246.db2.gz BCXCWJVLSDITQU-UHFFFAOYSA-N 1 0 429.568 4.029 1 0 IIAFRO CN1CCO[C@H](C[NH+]2CCC(c3cc(-c4ccncc4)c(-c4ccc(F)cc4)[nH]3)CC2)C1 ZINC000029125964 563074555 /nfs/dbraw/zinc/07/45/55/563074555.db2.gz XWIQIUSUCLCONE-QHCPKHFHSA-N 1 0 434.559 4.393 1 0 IIAFRO O[C@@](CCC[NH+]1CCN(c2ncc(F)cn2)CC1)(c1ccc(F)cc1)C1CCCCC1 ZINC000029566676 563082649 /nfs/dbraw/zinc/08/26/49/563082649.db2.gz DFJIEXYUBMAVDS-XMMPIXPASA-N 1 0 430.543 4.125 1 0 IIAFRO Cc1nc2c(nc(-c3ccccc3)n2CCC[NH+]2CCOCC2)c(NCc2ccccc2)n1 ZINC000034121906 563085645 /nfs/dbraw/zinc/08/56/45/563085645.db2.gz IKIUEHCOJWASMZ-UHFFFAOYSA-N 1 0 442.567 4.136 1 0 IIAFRO O=C1SC2(CCCC2)C(=O)N1CCCC[NH+]1CCN(c2nccc3sccc32)CC1 ZINC000034186863 563085772 /nfs/dbraw/zinc/08/57/72/563085772.db2.gz OCBRWFLMBAUWCG-UHFFFAOYSA-N 1 0 444.626 4.207 1 0 IIAFRO CCC[N@H+](CCCc1c[nH]c2ccc(F)cc12)[C@H]1COc2c(F)ccc(C(N)=O)c2C1 ZINC000034801036 563087423 /nfs/dbraw/zinc/08/74/23/563087423.db2.gz JNVDPIPWLMZECZ-QGZVFWFLSA-N 1 0 427.495 4.193 1 0 in-vitro IIAFRO O=C1NCCc2ccc3c(c21)C[C@H]([N@H+](CCCc1c[nH]c2ccc(F)cc12)CC1CC1)CO3 ZINC000034841821 563088187 /nfs/dbraw/zinc/08/81/87/563088187.db2.gz DDZGEVLBLXIJKQ-NRFANRHFSA-N 1 0 447.554 4.241 1 0 IIAFRO O=C(Nc1ccc(Cl)c(Cl)c1)N1CCN(C[C@@H]2CCC[N@H+](CC3CC3)C2)CC1 ZINC000035861059 563090164 /nfs/dbraw/zinc/09/01/64/563090164.db2.gz AYGDAGGEXLYLEB-KRWDZBQOSA-N 1 0 425.404 4.265 1 0 IIAFRO CC(C)S(=O)(=O)N[C@H]1C[N@H+](C)C[C@@H]1c1ccc(-c2cccc(C(F)(F)F)c2)cc1 ZINC000035997789 563090576 /nfs/dbraw/zinc/09/05/76/563090576.db2.gz NEXVKNHJGXACAF-UXHICEINSA-N 1 0 426.504 4.098 1 0 IIAFRO O=C(N[C@H]1C[NH+]2CCC1CC2)c1cc2cccc(-c3cccc(NC(=O)C4CC4)c3)c2o1 ZINC000038731810 563098174 /nfs/dbraw/zinc/09/81/74/563098174.db2.gz GHNCIOFKCQPWIS-QFIPXVFZSA-N 1 0 429.520 4.272 1 0 IIAFRO COc1ccc(CN2CC[NH+]([C@@H](c3ccccc3OC)[C@H](O)c3ccccc3)CC2)cc1 ZINC000039238994 563098922 /nfs/dbraw/zinc/09/89/22/563098922.db2.gz LEMLVVIAHJNKGQ-RRPNLBNLSA-N 1 0 432.564 4.296 1 0 IIAFRO COC(=O)c1c(-c2ccc(F)cc2)c(-c2ccncc2)c(N2CC[NH+](C(C)C)CC2)n1C ZINC000040584745 563105443 /nfs/dbraw/zinc/10/54/43/563105443.db2.gz LVZKQYALNMSVAB-UHFFFAOYSA-N 1 0 436.531 4.210 1 0 IIAFRO CCN1CC[NH+]=C1c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cn2)cc1 ZINC000040895069 563110366 /nfs/dbraw/zinc/11/03/66/563110366.db2.gz ZGRPOJLYUHOAEI-UHFFFAOYSA-N 1 0 447.926 4.322 1 0 IIAFRO CCOc1cc(C(=O)NCC[NH+]2CCCCC2)ccc1-c1nc2cc(Cl)ccc2[nH]1 ZINC000045231362 563126235 /nfs/dbraw/zinc/12/62/35/563126235.db2.gz XJPGZYDRAYKDML-UHFFFAOYSA-N 1 0 426.948 4.498 1 0 IIAFRO CC(C)(Cc1ccc(-c2ccccc2)cc1)[NH2+]C[C@H](O)c1ccc(O)c2c1OCC(=O)N2 ZINC000045253024 563126744 /nfs/dbraw/zinc/12/67/44/563126744.db2.gz DUCGRYYHGISZDT-QFIPXVFZSA-N 1 0 432.520 4.034 1 0 IIAFRO COc1ccc(C(=O)NCc2cccc(C(=O)Nc3ccc(C[NH+](C)C)cc3)c2)cc1C ZINC000045389224 563133986 /nfs/dbraw/zinc/13/39/86/563133986.db2.gz ZHYPMHNQQRIWRP-UHFFFAOYSA-N 1 0 431.536 4.248 1 0 IIAFRO Cc1n[nH]c2ccc(-c3nnc(NC[C@@H]([NH3+])Cc4ccc(C(F)(F)F)cc4)s3)cc12 ZINC000049034010 563136056 /nfs/dbraw/zinc/13/60/56/563136056.db2.gz KRKDQSSYLDUOBP-HNNXBMFYSA-N 1 0 432.475 4.391 1 0 IIAFRO Cc1ncoc1-c1nnc(SCCC[N@@H+]2C[C@@H]3C[C@]3(c3ccc(Cl)cc3)C2)n1C ZINC000049785223 563139772 /nfs/dbraw/zinc/13/97/72/563139772.db2.gz JASDXILVHIDXCQ-HRAATJIYSA-N 1 0 429.977 4.188 1 0 IIAFRO C[NH+]1CCN(c2ccc(Nc3c(C(N)=O)cnc4cc(-c5ccoc5)ccc43)cc2)CC1 ZINC000053064468 563140915 /nfs/dbraw/zinc/14/09/15/563140915.db2.gz NIKQCPNLJPYFTQ-UHFFFAOYSA-N 1 0 427.508 4.089 1 0 IIAFRO Oc1ccc(C[C@H]2C[NH2+]CCN2CCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1 ZINC000061711151 563147094 /nfs/dbraw/zinc/14/70/94/563147094.db2.gz QJGNPINIOGAPKM-SFHVURJKSA-N 1 0 432.408 4.489 3 0 IIAFRO COc1ccc(C[C@@H]([NH3+])c2csc(NC(=O)Nc3cc(OC)ccc3OC)n2)cc1 ZINC000061903724 563147996 /nfs/dbraw/zinc/14/79/96/563147996.db2.gz VXCUPUUBRPOZRF-MRXNPFEDSA-N 1 0 428.514 4.055 3 0 IIAFRO C[NH+]1CCN(c2ccc(-c3cc(NC=O)c4ncc(-c5ccc(F)cc5)n4c3)cc2)CC1 ZINC000061905359 563148308 /nfs/dbraw/zinc/14/83/08/563148308.db2.gz JZELDYSNNAIWHG-UHFFFAOYSA-N 1 0 429.499 4.128 3 0 IIAFRO COc1ccccc1[C@H](NC(=O)C1CC[NH+](CCOc2ccccc2)CC1)c1ccccn1 ZINC000061928666 563150315 /nfs/dbraw/zinc/15/03/15/563150315.db2.gz IVWUECOXQHJUBD-SANMLTNESA-N 1 0 445.563 4.087 3 0 IIAFRO O=C1NCc2ccc(OCCCC[NH+]3CCN(c4cccc5ccccc54)CC3)c(F)c21 ZINC000064528347 563154873 /nfs/dbraw/zinc/15/48/73/563154873.db2.gz MYHILGOTSGIDBG-UHFFFAOYSA-N 1 0 433.527 4.204 1 0 IIAFRO NC(=O)c1cnc(N[C@H]2CCC[NH2+]C2)c2cc(-c3ccc(OC(F)(F)F)cc3)sc21 ZINC000064560329 563156245 /nfs/dbraw/zinc/15/62/45/563156245.db2.gz WVGYTBUQEBIZLW-LBPRGKRZSA-N 1 0 436.459 4.125 1 0 IIAFRO Cc1nc2cc(Nc3cc([C@H]4CCC[NH2+]C4)nc4c(-c5cnn(C)c5)cnn43)ccc2s1 ZINC000066101687 563158414 /nfs/dbraw/zinc/15/84/14/563158414.db2.gz DKEBBLIFLXAXCF-HNNXBMFYSA-N 1 0 444.568 4.259 1 0 IIAFRO C[C@H](C[NH2+]C1CCC1)NC[C@H](O)c1cc(C(F)(F)F)nc2c1cccc2C(F)(F)F ZINC000072180007 563166740 /nfs/dbraw/zinc/16/67/40/563166740.db2.gz XWBMANYPQKGJFZ-BZNIZROVSA-N 1 0 435.412 4.426 1 0 IIAFRO CC1(C)C[C@]2(CCC[N@@H+](C3CCN(C(=O)c4csc5ccccc45)CC3)C2)C(=O)O1 ZINC000073137819 563168722 /nfs/dbraw/zinc/16/87/22/563168722.db2.gz DZKYSNWZKZCHOU-DEOSSOPVSA-N 1 0 426.582 4.314 1 0 IIAFRO Cc1ccc(F)cc1Nc1nc2ccc(N(C)C(=O)/C=C/C[NH+](C)C)cc2n2cncc12 ZINC000073196291 563169912 /nfs/dbraw/zinc/16/99/12/563169912.db2.gz REUHDVMAKJBPJL-AATRIKPKSA-N 1 0 432.503 4.154 1 0 IIAFRO C[NH+]1CCC(COc2ccc3c(c2)ncnc3Nc2ccc(NC(=O)NC3CC3)cc2)CC1 ZINC000073220801 563170543 /nfs/dbraw/zinc/17/05/43/563170543.db2.gz VQOCZYLBCXJOCL-UHFFFAOYSA-N 1 0 446.555 4.378 1 0 IIAFRO O=C(c1cc2cc(Cl)ccc2[nH]1)N1C[C@@]2(CCN(C3CC[NH2+]CC3)C2)c2ccccc21 ZINC000082151542 563173255 /nfs/dbraw/zinc/17/32/55/563173255.db2.gz RNBXCZIGHFUUSQ-VWLOTQADSA-N 1 0 434.971 4.177 1 0 IIAFRO CC(C)C(=O)N1CCC(Oc2ccc3c(c2)CCC2(CC[NH+](C4CCC4)CC2)O3)CC1 ZINC000084604792 563174256 /nfs/dbraw/zinc/17/42/56/563174256.db2.gz ZVASRANJKNGBRB-UHFFFAOYSA-N 1 0 426.601 4.425 1 0 IIAFRO Oc1ccc(SC[C@H](O)C[NH+]2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1 ZINC000084671931 563175484 /nfs/dbraw/zinc/17/54/84/563175484.db2.gz KVMSRFBGOZHIAR-RUZDIDTESA-N 1 0 449.616 4.493 1 0 IIAFRO CCCS(=O)(=O)NCCCc1ccc2c(c1)[C@H](Cc1ccc(F)cc1)[C@@H]([NH2+]CC)CC2 ZINC000088260947 563180309 /nfs/dbraw/zinc/18/03/09/563180309.db2.gz PSEURHOOYNKARX-DQEYMECFSA-N 1 0 446.632 4.338 1 0 IIAFRO CN(CCCc1ccc2c(c1)[C@H](Cc1ccc(F)cc1)[C@H]([NH3+])CC2)S(=O)(=O)CC1CC1 ZINC000088260973 563180314 /nfs/dbraw/zinc/18/03/14/563180314.db2.gz CZZNQFJVVGAYKS-LOSJGSFVSA-N 1 0 444.616 4.030 1 0 IIAFRO [NH3+][C@H]1CCc2ccc(CCCNS(=O)(=O)CC3CC3)cc2[C@H]1Cc1cccc(Cl)c1 ZINC000088261161 563180403 /nfs/dbraw/zinc/18/04/03/563180403.db2.gz SZVZDVDVQWZJRP-RPWUZVMVSA-N 1 0 447.044 4.202 1 0 IIAFRO CC[N@@H+]1CCC[C@@H]1CNC(=O)c1ccc2c(c1)NC(=O)/C(=C/c1ccc(F)cc1)S2 ZINC000095553822 563181074 /nfs/dbraw/zinc/18/10/74/563181074.db2.gz WFXQSSYJYIVJOQ-UZQMFHLOSA-N 1 0 425.529 4.125 1 0 IIAFRO C[C@@H]1CN(Cc2ccc(N(C)C(=O)c3ccc(-c4ccc(F)cc4)nc3)cc2)C[C@H](C)[NH2+]1 ZINC000095598503 563192132 /nfs/dbraw/zinc/19/21/32/563192132.db2.gz PMWRLBPISUWANW-KDURUIRLSA-N 1 0 432.543 4.347 1 0 IIAFRO C[NH+]1CCN(c2ccc(Nc3nc4c(OCc5cccc(Cl)c5)cccn4n3)cc2)CC1 ZINC000096169765 563195450 /nfs/dbraw/zinc/19/54/50/563195450.db2.gz HERUJUPVZOCTHE-UHFFFAOYSA-N 1 0 448.958 4.457 1 0 IIAFRO Cn1c2ccc(S(=O)(=O)c3cccc(-c4ccncc4)c3)cc2c2c1C[C@@H]1CC[C@H]2[NH2+]1 ZINC000096175269 563196156 /nfs/dbraw/zinc/19/61/56/563196156.db2.gz ZSXPAIDBZNOFOK-PGRDOPGGSA-N 1 0 429.545 4.422 1 0 IIAFRO COc1ccc2c(c1)CC[C@@H]1C2=NN(C(C)=O)[C@H]1c1ccc(OCC[NH+]2CCCCC2)cc1 ZINC000096935161 563199459 /nfs/dbraw/zinc/19/94/59/563199459.db2.gz CTEHHBOBZOCAIT-VPUSJEBWSA-N 1 0 447.579 4.430 1 0 IIAFRO C[C@H]1[C@H]2[C@H](C[C@@H]3[C@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12CC[C@H](CO)C[NH2+]2 ZINC000069482024 290719651 /nfs/dbraw/zinc/71/96/51/290719651.db2.gz UEWQNGMVYNREBE-KBSWHZDDSA-N 1 0 429.645 4.259 1 0 biogenic,in-vitro IIAFRO O=C1c2ccccc2C(=O)N1CCc1noc(-c2ccc(C[NH+]3CCCCCC3)s2)n1 ZINC000000580796 562918253 /nfs/dbraw/zinc/91/82/53/562918253.db2.gz QUKKMGJVXHURCY-UHFFFAOYSA-N 1 0 436.537 4.013 1 0 IIAFRO CCN1CN(c2ccccc2)C2(CC[NH+](CCCSc3ccc(F)cc3)CC2)C1=O ZINC000001641810 562923579 /nfs/dbraw/zinc/92/35/79/562923579.db2.gz NESPTPXTRMHBKK-UHFFFAOYSA-N 1 0 427.589 4.469 1 0 IIAFRO CC(C)(C)C[NH+]1CCC(Oc2cccc(C(=O)NCCCOc3cccnc3)c2)CC1 ZINC000011661249 562978888 /nfs/dbraw/zinc/97/88/88/562978888.db2.gz IAANWENBNOCMOZ-UHFFFAOYSA-N 1 0 425.573 4.170 3 0 IIAFRO Cc1ccccc1CN1C[C@@H]2C[C@@H](c3c[nH]nc3-c3ccc(F)cc3)[N@@H+]3CCC[C@@]23C1=O ZINC000012314183 562981132 /nfs/dbraw/zinc/98/11/32/562981132.db2.gz RMFCVBYMXICUJN-CHZKFRDHSA-N 1 0 430.527 4.462 3 0 IIAFRO C[C@H](CNc1ccc(CC(=O)Nc2nccs2)cc1)[NH2+]C[C@H](O)c1cccc(Cl)c1 ZINC000013472202 562987951 /nfs/dbraw/zinc/98/79/51/562987951.db2.gz XFJQPNTUWJJACN-QRWLVFNGSA-N 1 0 444.988 4.101 1 0 IIAFRO COc1c(NC(C)C)ccc(-c2ccccc2)c1CC(=O)NCc1ccc(C(N)=[NH2+])cc1 ZINC000013527436 562991788 /nfs/dbraw/zinc/99/17/88/562991788.db2.gz YVHLXJWWXOTYST-UHFFFAOYSA-N 1 0 430.552 4.325 1 0 IIAFRO C[N@H+]1CCC(=O)N([C@H](CSc2ccc(Br)cc2)Cc2ccccc2)CC1 ZINC000013661678 562999793 /nfs/dbraw/zinc/99/97/93/562999793.db2.gz QXFCDKZEEPMFAD-IBGZPJMESA-N 1 0 433.415 4.317 3 0 IIAFRO COc1cc(NC(=O)C2CCC2)c(Cl)cc1C(=O)N[C@H]1CC[N@H+](Cc2ccccc2)C1 ZINC000013756899 563004555 /nfs/dbraw/zinc/00/45/55/563004555.db2.gz NAIPHDYWZLQDLJ-SFHVURJKSA-N 1 0 441.959 4.092 1 0 IIAFRO O=C(Nc1cc(-c2ccccc2)ccc1N1CC[NH2+]CC1)c1cc2ccccc2oc1=O ZINC000014962101 563016167 /nfs/dbraw/zinc/01/61/67/563016167.db2.gz KHDMWLZSDRWJGD-UHFFFAOYSA-N 1 0 425.488 4.122 1 0 IIAFRO O[C@H]1CCCC[C@H]1C[NH+]1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000022927555 563026130 /nfs/dbraw/zinc/02/61/30/563026130.db2.gz FEVPYBAQJXRXBI-DHLKQENFSA-N 1 0 444.566 4.240 1 0 IIAFRO O=C1CC[C@](c2ccccc2)(C2CC[NH+](Cc3ccccc3Br)CC2)C(=O)N1 ZINC000026008004 563028408 /nfs/dbraw/zinc/02/84/08/563028408.db2.gz PSWIYSNTEKDWMQ-QHCPKHFHSA-N 1 0 441.369 4.036 1 0 IIAFRO O=C1OCCN1CCC[NH+]1CCN([C@H]2C[C@@H](c3ccc(F)cc3)c3ccc(F)cc32)CC1 ZINC000026378152 563031231 /nfs/dbraw/zinc/03/12/31/563031231.db2.gz QXTIGKAEHWCSKP-UPVQGACJSA-N 1 0 441.522 4.001 1 0 IIAFRO CC[C@@H](/C=C/C(=O)OCC[NH+](C)C)[C@]1(C)CC[C@@H]2[C@@H](CC[C@@H]3C[C@@H](O)CC[C@@]32C)C1=O ZINC000026834829 563037332 /nfs/dbraw/zinc/03/73/32/563037332.db2.gz IJRWRMFNPYXLPH-GALNAZRSSA-N 1 0 433.633 4.236 1 0 IIAFRO CCC[NH+](CCC)CCc1ccc(NC(=O)C(F)(F)F)c(NC(=O)C(F)(F)F)c1 ZINC000027323022 563041553 /nfs/dbraw/zinc/04/15/53/563041553.db2.gz VFUHKJGPIBOPTF-UHFFFAOYSA-N 1 0 427.389 4.353 1 0 IIAFRO COc1ccc2c3c1O[C@H]1C=C([C@H](O)CCCc4ccccc4)C[C@@H]4[C@@H](C2)[N@@H+](C)CC[C@]314 ZINC000027728926 563046130 /nfs/dbraw/zinc/04/61/30/563046130.db2.gz GVQYWTYGEXPKAL-VLIBRDQVSA-N 1 0 431.576 4.284 1 0 IIAFRO NC(=[NH2+])SCCCn1c2ccccc2c(C2=CC(=O)NC2=O)c1-c1cc2ccccc2o1 ZINC000027769519 563047192 /nfs/dbraw/zinc/04/71/92/563047192.db2.gz YUKJJLKBBAFYNN-UHFFFAOYSA-N 1 0 444.516 4.111 1 0 IIAFRO COc1ccccc1CCN(C(=O)c1ccc(OCc2ccccc2)cc1)[C@H]1CC[NH2+]C1 ZINC000028823618 563065944 /nfs/dbraw/zinc/06/59/44/563065944.db2.gz HANVMPYHKVVYQL-DEOSSOPVSA-N 1 0 430.548 4.321 1 0 IIAFRO Cc1ccc2c(ccc(F)c2OCC[NH+]2CCC(Cc3ccc4c(c3)NC(=O)CO4)CC2)n1 ZINC000028887242 563068133 /nfs/dbraw/zinc/06/81/33/563068133.db2.gz PKJLFLQAZPNLIQ-UHFFFAOYSA-N 1 0 449.526 4.347 1 0 IIAFRO C[NH+]1CCC(CC(=O)Nc2[nH]nc3nc(-c4cccs4)c(Br)cc32)CC1 ZINC000029055244 563073413 /nfs/dbraw/zinc/07/34/13/563073413.db2.gz USPSXPTXIMPAGC-UHFFFAOYSA-N 1 0 434.363 4.119 1 0 IIAFRO CCS(=O)(=O)c1ccc(-c2noc([C@H](C)[C@H]([NH3+])C(F)=C3CCCC3)n2)c(Cl)c1 ZINC000029126727 563074736 /nfs/dbraw/zinc/07/47/36/563074736.db2.gz HTRJNCXDNJEXTE-DIFFPNOSSA-N 1 0 427.929 4.412 1 0 IIAFRO O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1C1CC[NH+](Cc2ccccc2)CC1 ZINC000034802350 563087699 /nfs/dbraw/zinc/08/76/99/563087699.db2.gz UHYXERRLBRDGAY-UHFFFAOYSA-N 1 0 425.532 4.147 1 0 IIAFRO COc1ccc(S(=O)(=O)n2ccc3cc(Cl)ccc32)cc1NC1CC[NH+](C)CC1 ZINC000035262117 563089733 /nfs/dbraw/zinc/08/97/33/563089733.db2.gz FNRXRZUBXYSPHS-UHFFFAOYSA-N 1 0 433.961 4.046 1 0 IIAFRO Cc1nnc2n1-c1ccc(NC(=O)C3CC[NH+](Cc4ccccc4Cl)CC3)cc1CC2 ZINC000040405897 563101258 /nfs/dbraw/zinc/10/12/58/563101258.db2.gz CHIBOPNKRFPPIK-UHFFFAOYSA-N 1 0 435.959 4.178 1 0 IIAFRO CC(C)CN1CC[NH+]([C@H]2C[C@@]3(C)[C@@H](CC[C@H]4[C@@H]5CC[C@H](O)[C@@]5(C)CC[C@@H]43)C[C@@H]2O)CC1 ZINC000040429632 563103286 /nfs/dbraw/zinc/10/32/86/563103286.db2.gz ACQQTEYDJQCCNU-JOXZBDCSSA-N 1 0 432.693 4.003 1 0 IIAFRO COc1cc2c(cc1OC)C[N@H+](CCc1ccc(NC(=O)COc3ccccc3)cc1)CC2 ZINC000040899496 563110815 /nfs/dbraw/zinc/11/08/15/563110815.db2.gz GBYDFXOHYQLWKK-UHFFFAOYSA-N 1 0 446.547 4.322 1 0 IIAFRO COc1ccc2c(C(=O)c3cc(OC)c(OC)c(OC)c3)cn(CCCC[NH+](C)C)c2c1 ZINC000043120200 563118826 /nfs/dbraw/zinc/11/88/26/563118826.db2.gz OJPHSUSQNHXPQL-UHFFFAOYSA-N 1 0 440.540 4.249 1 0 IIAFRO O=C(Nc1ccc2c(c1)CCC2)c1cnc(N2CCN(c3cc[nH+]cc3)CC2)c(Cl)c1 ZINC000045166905 563122241 /nfs/dbraw/zinc/12/22/41/563122241.db2.gz USJQSWVWDAZKLM-UHFFFAOYSA-N 1 0 433.943 4.198 1 0 IIAFRO CN1CCN(CC(=O)Nc2ccc(-c3csc(-c4nc5ccccc5[nH]4)c3)cc2)CC1 ZINC000045194193 563124154 /nfs/dbraw/zinc/12/41/54/563124154.db2.gz PEJLPMNKKABXKV-UHFFFAOYSA-N 1 0 431.565 4.144 1 0 IIAFRO COc1ccccc1N1CCN([C@@H](C(=O)NCc2cccc(F)c2)c2ccc(C)cc2)CC1 ZINC000045229843 563125931 /nfs/dbraw/zinc/12/59/31/563125931.db2.gz VNUBYKVLBCXKES-AREMUKBSSA-N 1 0 447.554 4.322 1 0 IIAFRO CCC[N@H+](CCN1CCN(c2cccc3ncccc32)CC1)[C@@H]1CCc2ccc(O)cc2C1 ZINC000045254423 563127013 /nfs/dbraw/zinc/12/70/13/563127013.db2.gz MMWFSCPVPRCGOG-XMMPIXPASA-N 1 0 444.623 4.332 1 0 IIAFRO CC1(C)CCc2cc(C[NH+]3CCC4(CCN(C(=O)c5ccncn5)CC4)CC3)ccc2O1 ZINC000045257130 563127408 /nfs/dbraw/zinc/12/74/08/563127408.db2.gz NEHPVKVKVDQPOY-UHFFFAOYSA-N 1 0 434.584 4.099 1 0 IIAFRO O=c1[nH]c2cccc(N3CC[NH+](CCC[C@@H]4CCc5c6cc(F)ccc6[nH]c5C4)CC3)c2o1 ZINC000045261166 563127827 /nfs/dbraw/zinc/12/78/27/563127827.db2.gz MEEJIZJKZLHYFR-QGZVFWFLSA-N 1 0 448.542 4.449 1 0 IIAFRO O=c1cc(OCc2ccc(F)cc2)ccn1Cc1cccc(OCCC[NH+]2CCCC2)c1 ZINC000045284609 563128083 /nfs/dbraw/zinc/12/80/83/563128083.db2.gz GEFGDHCYHBZWCS-UHFFFAOYSA-N 1 0 436.527 4.479 1 0 IIAFRO CC(=O)Nc1ccc(-c2cnc3nc(N4CCC([NH+]5CCCCC5)CC4)sc3c2)cn1 ZINC000045287498 563128469 /nfs/dbraw/zinc/12/84/69/563128469.db2.gz IOCHHPRTMWARFO-UHFFFAOYSA-N 1 0 436.585 4.166 1 0 IIAFRO O=C1NCc2ccc3c(c21)C[C@@H]([N@H+](CCCc1c[nH]c2ccc(F)cc12)CC1CC1)CO3 ZINC000045375123 563133629 /nfs/dbraw/zinc/13/36/29/563133629.db2.gz YJQYGQPSFWVGBA-HXUWFJFHSA-N 1 0 433.527 4.199 1 0 IIAFRO Cn1nc(N)c2ccc(-c3cnc(NC[C@@H]([NH3+])Cc4ccc(C(F)(F)F)cc4)s3)cc21 ZINC000049021803 563135767 /nfs/dbraw/zinc/13/57/67/563135767.db2.gz HUZSZGBYKRTSEZ-HNNXBMFYSA-N 1 0 446.502 4.280 1 0 IIAFRO COCC[NH+]1CCN(c2ccc(Nc3ncc4ccn(C5CCCCC5)c4n3)cc2)CC1 ZINC000052961874 563140918 /nfs/dbraw/zinc/14/09/18/563140918.db2.gz CJVSJNDBBZIPFI-UHFFFAOYSA-N 1 0 434.588 4.449 1 0 IIAFRO COc1cccc(N2CCN(CC[NH2+]CCOc3ccccc3)[C@@H](Cc3ccccc3)C2)c1 ZINC000059790632 563146725 /nfs/dbraw/zinc/14/67/25/563146725.db2.gz ITTSTANOIKJYSI-SANMLTNESA-N 1 0 445.607 4.097 1 0 IIAFRO c1ccc2c(c1)c1cnc(Nc3ccc(N4CC[NH2+]CC4)cc3)nc1n2C1CCOCC1 ZINC000068149938 563160981 /nfs/dbraw/zinc/16/09/81/563160981.db2.gz XIDKPCVBCPPONE-UHFFFAOYSA-N 1 0 428.540 4.089 1 0 IIAFRO Cc1c(F)cccc1Cc1c(C(=O)N2CC[NH2+]CC2)c2cccnc2n1-c1ccccc1 ZINC000072179929 563166617 /nfs/dbraw/zinc/16/66/17/563166617.db2.gz QNKUTFXXLHMLSS-UHFFFAOYSA-N 1 0 428.511 4.109 1 0 IIAFRO Cc1cc(C(=O)N2CCC([NH2+][C@@H](c3ccc(C(F)(F)F)cc3)c3cccnc3)CC2)on1 ZINC000072184936 563167954 /nfs/dbraw/zinc/16/79/54/563167954.db2.gz FPBNSQACIXISSP-NRFANRHFSA-N 1 0 444.457 4.381 1 0 IIAFRO O=C(C[N@H+]1CCC[C@H](c2nc3ccccc3n2Cc2ccc(F)cc2)C1)N1CCCCC1 ZINC000073222877 563170754 /nfs/dbraw/zinc/17/07/54/563170754.db2.gz SYDJFDHCVPRQIP-NRFANRHFSA-N 1 0 434.559 4.416 1 0 IIAFRO C[NH+](C)CCCCC(=O)Nc1ccc(NC(=S)NC(=O)c2ccccc2Cl)cc1 ZINC000073276300 563171650 /nfs/dbraw/zinc/17/16/50/563171650.db2.gz VRAPEGOWYBOLCP-UHFFFAOYSA-N 1 0 432.977 4.137 1 0 IIAFRO Nc1ncc(-c2cnn(C3CC[NH2+]CC3)c2)cc1-c1nc2cccc(-c3ccccn3)c2o1 ZINC000084652258 563174946 /nfs/dbraw/zinc/17/49/46/563174946.db2.gz OPWIMESOOZSXGC-UHFFFAOYSA-N 1 0 437.507 4.322 1 0 IIAFRO Oc1ccccc1SC[C@@H](O)C[NH+]1CCC(C(O)(c2ccccc2)c2ccccc2)CC1 ZINC000084671932 563175470 /nfs/dbraw/zinc/17/54/70/563175470.db2.gz YHYBDYBRJHKOOF-DEOSSOPVSA-N 1 0 449.616 4.493 1 0 IIAFRO CC[N@@H+]1CCC[C@H]1CNC(=O)c1ccc2c(c1)NC(=O)/C(=C/c1cccc(F)c1F)S2 ZINC000095555811 563181405 /nfs/dbraw/zinc/18/14/05/563181405.db2.gz MIKXUARWWNWLNR-DEFALTHMSA-N 1 0 443.519 4.264 1 0 IIAFRO CN(C(=O)/C=C/c1ccoc1)[C@H]1CC[C@@]2(O)[C@H]3Cc4ccccc4[C@@]2(CC[N@@H+]3CC2CC2)C1 ZINC000095560609 563182276 /nfs/dbraw/zinc/18/22/76/563182276.db2.gz RGBCNQQYTIOMTP-GTUZIGPTSA-N 1 0 446.591 4.013 1 0 IIAFRO Cn1cc(-c2ccc(CN3c4ccccc4[C@@]4(CC[N@@H+](C5CCC5)C4)C3=O)c(F)c2)cn1 ZINC000095588838 563189498 /nfs/dbraw/zinc/18/94/98/563189498.db2.gz BQTIQOLOOCOXPC-SANMLTNESA-N 1 0 430.527 4.269 1 0 IIAFRO COc1cc(OC)c(OC)cc1CNc1ccc(C(F)(F)F)c(O[C@H]2CC[N@H+](C)C2)c1 ZINC000095601409 563192794 /nfs/dbraw/zinc/19/27/94/563192794.db2.gz DTWIWPLNCJRJGN-INIZCTEOSA-N 1 0 440.462 4.426 1 0 IIAFRO OC[C@H]1[C@@H](c2ccc(-c3ccc(F)cc3)cc2)[C@@H]2CN(Cc3ccccn3)CCCC[N@H+]12 ZINC000095874292 563194726 /nfs/dbraw/zinc/19/47/26/563194726.db2.gz AJQBEYUJIHHKLX-QKDODKLFSA-N 1 0 431.555 4.312 1 0 IIAFRO O=C1c2ccccc2CCCN1CCCC[NH+]1CCN(c2nsc3ccccc32)CC1 ZINC000012356425 562981500 /nfs/dbraw/zinc/98/15/00/562981500.db2.gz XITOBPDXYLJVKL-UHFFFAOYSA-N 1 0 434.609 4.287 1 0 IIAFRO C[N@H+](CCCOc1cc(Cl)ccc1Cl)CCN1C(=O)CC2(CCCC2)CC1=O ZINC000013560157 562994152 /nfs/dbraw/zinc/99/41/52/562994152.db2.gz OKRVZIFVSGDYMZ-UHFFFAOYSA-N 1 0 427.372 4.404 1 0 IIAFRO COc1ccc(C[NH2+][C@@H]2CO[C@H](C(c3ccccc3)c3ccccc3)C[C@H]2O)c(OC)c1 ZINC000013648556 562998781 /nfs/dbraw/zinc/99/87/81/562998781.db2.gz YAZAWKGEFRFMGR-MZKUHISZSA-N 1 0 433.548 4.144 1 0 IIAFRO COc1cc(OC)c([C@@H](CC[NH+]2CCCC2)c2ccc3c(c2)OCO3)c2oc(=O)ccc12 ZINC000013661165 562999676 /nfs/dbraw/zinc/99/96/76/562999676.db2.gz VWXRULOKHPLOIR-KRWDZBQOSA-N 1 0 437.492 4.157 3 0 IIAFRO C[NH+](C)CCOc1ccc([C@@H]2Oc3cc(O)ccc3C3=C2c2ccc(O)cc2OC3)cc1 ZINC000013687315 563001187 /nfs/dbraw/zinc/00/11/87/563001187.db2.gz CYKBAWAWMFACGN-SANMLTNESA-N 1 0 431.488 4.475 1 0 IIAFRO O=C1OC2(CN1Cc1cccc(F)c1)CC[NH+](CCc1c[nH]c3ccc(F)cc13)CC2 ZINC000013743427 563003595 /nfs/dbraw/zinc/00/35/95/563003595.db2.gz YXRDCARZTWGGBD-UHFFFAOYSA-N 1 0 425.479 4.476 1 0 IIAFRO CC[C@H](/C=C/C(=O)OCC[NH+](C)C)[C@@]1(C)CC[C@H]2[C@@H](CC[C@@H]3C[C@@H](O)CC[C@@]32C)C1=O ZINC000013780626 563006487 /nfs/dbraw/zinc/00/64/87/563006487.db2.gz IJRWRMFNPYXLPH-JRBLGTLDSA-N 1 0 433.633 4.236 1 0 IIAFRO CC(C)=CC[N@@H+]1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@]2(O)Cc1c2ccccc2[nH]c1[C@@H]3O5 ZINC000013862662 563013100 /nfs/dbraw/zinc/01/31/00/563013100.db2.gz YAIPVGIZVNJFSG-NVSKSXHLSA-N 1 0 428.532 4.129 1 0 IIAFRO Cc1cc(C(=O)Nc2ccc(-n3cnc4ccccc43)cc2)n(-c2cccc(C(N)=[NH2+])c2)n1 ZINC000014950636 563015686 /nfs/dbraw/zinc/01/56/86/563015686.db2.gz LADLMCQOCHQFDT-UHFFFAOYSA-N 1 0 435.491 4.056 1 0 IIAFRO CC(C)C[NH+]1CCC(O)(c2ccc3oc(C(=O)Nc4ccc5c(c4)OCO5)cc3c2)CC1 ZINC000015068897 563017531 /nfs/dbraw/zinc/01/75/31/563017531.db2.gz MEWQTMVOYKBEBI-UHFFFAOYSA-N 1 0 436.508 4.353 1 0 IIAFRO C[NH+](C)CCCOc1cc(C(=O)Nc2cccc(-c3cnco3)c2)n(Cc2ccccc2)n1 ZINC000026028958 563028861 /nfs/dbraw/zinc/02/88/61/563028861.db2.gz FILFKCHWOFVBCB-UHFFFAOYSA-N 1 0 445.523 4.169 1 0 IIAFRO CS(=O)(=O)n1cc(CCCC[NH+]2CCC3(CC2)OCc2ccccc23)c2ccccc21 ZINC000026167343 563029304 /nfs/dbraw/zinc/02/93/04/563029304.db2.gz QVUMPNIIIIUSAI-UHFFFAOYSA-N 1 0 438.593 4.293 1 0 IIAFRO NC(=O)c1ccc2c(c1)CCO[C@@H]2CC[N@H+]1CC=C(c2c[nH]c3c2ccc(F)c3F)CC1 ZINC000026503509 563032861 /nfs/dbraw/zinc/03/28/61/563032861.db2.gz JBFPRZFBWYBGPQ-JOCHJYFZSA-N 1 0 437.490 4.338 1 0 IIAFRO Cc1cc(O)cc(C)c1C[C@H]([NH3+])C(=O)N1Cc2ccccc2C[C@@H]1COCc1ccccc1 ZINC000026658589 563034868 /nfs/dbraw/zinc/03/48/68/563034868.db2.gz ZTQQXSLWESVZAR-SQHAQQRYSA-N 1 0 444.575 4.049 1 0 IIAFRO COc1cccc(OC)c1OCC[NH2+]C[C@H]1C(=O)c2ccccc2O[C@H]1c1ccccc1 ZINC000026741984 563036253 /nfs/dbraw/zinc/03/62/53/563036253.db2.gz PUAAUDBUJSSOLX-CPJSRVTESA-N 1 0 433.504 4.305 1 0 IIAFRO Cc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2C(=O)OC/C=C/I)[N@@H+]3C)cc1 ZINC000026834591 563037368 /nfs/dbraw/zinc/03/73/68/563037368.db2.gz JYVUVBBGJVSAKX-DXWKFQSLSA-N 1 0 425.310 4.053 1 0 IIAFRO COc1ccc([C@H]2Sc3ccc(Cl)cc3N(CC[NH+](C)C)C(=O)[C@H]2OC(C)=O)cc1 ZINC000027745508 563046606 /nfs/dbraw/zinc/04/66/06/563046606.db2.gz NFZYSDWLIOQBHJ-LEWJYISDSA-N 1 0 448.972 4.022 1 0 IIAFRO COc1ccc([C@H]2Sc3c(Cl)cccc3N(CC[NH+](C)C)C(=O)[C@H]2OC(C)=O)cc1 ZINC000027746299 563046755 /nfs/dbraw/zinc/04/67/55/563046755.db2.gz YUUOBLYWHSFXIT-VQTJNVASSA-N 1 0 448.972 4.022 1 0 IIAFRO COc1ccccc1N1CC[NH+](CCC[C@@]2(C)OCCc3cc(OC)c(OC)cc32)CC1 ZINC000027890099 563047970 /nfs/dbraw/zinc/04/79/70/563047970.db2.gz RNDUJEIRLOKMCM-AREMUKBSSA-N 1 0 440.584 4.103 1 0 IIAFRO O[C@@H]1CN(Cc2ccc(Br)cc2)CC[C@H]1[NH+]1CCC(c2ccccc2)CC1 ZINC000028100159 563050615 /nfs/dbraw/zinc/05/06/15/563050615.db2.gz UFYZTEDPKSXMMC-DHIUTWEWSA-N 1 0 429.402 4.264 1 0 IIAFRO COc1cc2c(cc1OC)S[C@@H](C(=O)CCc1cc[n+](Cc3ccc(F)cc3)cc1)C2 ZINC000028463257 563055163 /nfs/dbraw/zinc/05/51/63/563055163.db2.gz XFYXMNMVMKEVIT-RUZDIDTESA-N 1 0 438.544 4.397 1 0 IIAFRO CC(=O)N1CC[C@H](C)c2c(C)ccc(CC[NH+]3CCN(c4noc5ccccc54)CC3)c21 ZINC000028528076 563057166 /nfs/dbraw/zinc/05/71/66/563057166.db2.gz ZEBDIAQRPDZLLQ-IBGZPJMESA-N 1 0 432.568 4.361 1 0 IIAFRO CN1CC[NH+](CCCCCCOc2cc(=O)c3c(O)cc(-c4ccccc4)oc-3c2)CC1 ZINC000028565859 563058204 /nfs/dbraw/zinc/05/82/04/563058204.db2.gz QBCIVMIDOWQJTE-UHFFFAOYSA-N 1 0 436.552 4.352 1 0 IIAFRO NC(=[NH2+])NCCCCN(Cc1ccc2ccccc2c1)C(=O)Cc1c[nH]c2ccccc12 ZINC000028826224 563066466 /nfs/dbraw/zinc/06/64/66/563066466.db2.gz ZFJDYFSKQKNZJC-UHFFFAOYSA-N 1 0 427.552 4.156 1 0 IIAFRO C[NH2+]Cc1cncc(-c2cnc3n[nH]c(-c4nc5cc(OC(F)(F)F)ccc5[nH]4)c3c2)c1 ZINC000028950095 563069542 /nfs/dbraw/zinc/06/95/42/563069542.db2.gz AJJOCYLKITUOSA-UHFFFAOYSA-N 1 0 439.401 4.181 1 0 IIAFRO C[C@@H](c1nc(-c2ccc(S(=O)(=O)C(F)(F)F)cc2)no1)[C@H]([NH3+])C(F)=C1CCCC1 ZINC000029126089 563074572 /nfs/dbraw/zinc/07/45/72/563074572.db2.gz NBLWLYVRVVAYFB-BMIGLBTASA-N 1 0 433.427 4.259 1 0 IIAFRO COc1ccc([C@@](O)(c2cc(Br)ccc2OC)[C@@H]2CC3CC[NH+]2CC3)cc1 ZINC000029489363 563081471 /nfs/dbraw/zinc/08/14/71/563081471.db2.gz SEUWOKOSLCVQIM-FCHUYYIVSA-N 1 0 432.358 4.187 1 0 IIAFRO C[C@@H](Oc1cc(-c2cnn(CC3C[NH2+]C3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl ZINC000035997991 563090667 /nfs/dbraw/zinc/09/06/67/563090667.db2.gz IEURRAGGWNFCGM-LLVKDONJSA-N 1 0 436.318 4.333 1 0 IIAFRO Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc(N2CCC3(CC[NH2+]C3)CC2)nc1 ZINC000040394584 563100447 /nfs/dbraw/zinc/10/04/47/563100447.db2.gz CHKGICCHQYDKNR-UHFFFAOYSA-N 1 0 433.581 4.225 1 0 IIAFRO Nc1ccc(-c2ccsc2)cc1NC(=O)c1ccc(N2CCC3(CC[NH2+]C3)CC2)nc1 ZINC000040395040 563100633 /nfs/dbraw/zinc/10/06/33/563100633.db2.gz TUVQBCVIGSAMTQ-UHFFFAOYSA-N 1 0 433.581 4.225 1 0 IIAFRO CCC[NH+]1CCN(c2c(-c3ccncc3)c(-c3ccc(F)cc3)c(C(=O)OC)n2C)CC1 ZINC000040584557 563105365 /nfs/dbraw/zinc/10/53/65/563105365.db2.gz KYQPIYCOTVCVQD-UHFFFAOYSA-N 1 0 436.531 4.212 1 0 IIAFRO CC(=O)N[C@H](c1ccccc1)[C@H]1CCC[N@@H+](C2CCN(C(=O)c3c(C)cccc3C)CC2)C1 ZINC000040862678 563108358 /nfs/dbraw/zinc/10/83/58/563108358.db2.gz HRKBVOQGZXOVOY-RPLLCQBOSA-N 1 0 447.623 4.497 1 0 IIAFRO CN1CCC[NH+]=C1c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cn2)cc1 ZINC000040891892 563109956 /nfs/dbraw/zinc/10/99/56/563109956.db2.gz HVLNIKATVIVPLM-UHFFFAOYSA-N 1 0 447.926 4.322 1 0 IIAFRO NC(=[NH2+])N1CCC[C@@H](C(=O)Nc2cccc(OCc3ccc(-c4ccccc4)cc3)c2)C1 ZINC000040951886 563114081 /nfs/dbraw/zinc/11/40/81/563114081.db2.gz VWMGTUPGKZBWFL-JOCHJYFZSA-N 1 0 428.536 4.477 1 0 IIAFRO CN1CC[NH+](CCCOc2ccc(-n3c4ccc(F)cc4nc3-c3ccccn3)cc2)CC1 ZINC000040975689 563115291 /nfs/dbraw/zinc/11/52/91/563115291.db2.gz ZJSYQEJWUQGGRQ-UHFFFAOYSA-N 1 0 445.542 4.243 1 0 IIAFRO CCC[N@H+](CCN1CCN(Cc2cc3ccccc3[nH]2)CC1)[C@@H]1CCc2ccc(O)cc2C1 ZINC000043017398 563116955 /nfs/dbraw/zinc/11/69/55/563116955.db2.gz RPRMJDRFAFJTHY-AREMUKBSSA-N 1 0 446.639 4.261 1 0 IIAFRO COC[C@H]1CCCN1S(=O)(=O)c1ccc(-c2ccc(CC[N@@H+]3CCC[C@H]3C)cc2)cc1 ZINC000043073063 563118149 /nfs/dbraw/zinc/11/81/49/563118149.db2.gz JMFXYGTWEKIBLA-HYBUGGRVSA-N 1 0 442.625 4.180 1 0 IIAFRO Cc1cc(C(=O)Nc2ccc3c(c2)CCN3[C@@H]2CC[N@H+](Cc3cccc(F)c3F)C2)no1 ZINC000045188793 563123114 /nfs/dbraw/zinc/12/31/14/563123114.db2.gz CVYXKRZNBJASOM-LJQANCHMSA-N 1 0 438.478 4.151 1 0 IIAFRO CC(C)(Cc1ccc(-c2ccccc2)cc1)[NH2+]C[C@@H](O)c1ccc(O)c2c1OCC(=O)N2 ZINC000045253026 563126736 /nfs/dbraw/zinc/12/67/36/563126736.db2.gz DUCGRYYHGISZDT-JOCHJYFZSA-N 1 0 432.520 4.034 1 0 IIAFRO c1ccc2c(c1)c1c(n2CCc2nnn(CC[NH+]3CCCC3)n2)-c2ccccc2SCC1 ZINC000045505943 563134833 /nfs/dbraw/zinc/13/48/33/563134833.db2.gz DMNCVUTWSFTXBH-UHFFFAOYSA-N 1 0 444.608 4.282 1 0 IIAFRO Clc1ccc([C@H](c2nnnn2Cc2ccccc2)N2CCC[N@@H+](C3CCC3)CC2)cc1 ZINC000058582871 563145143 /nfs/dbraw/zinc/14/51/43/563145143.db2.gz KXQPTOZBRGBQFT-HSZRJFAPSA-N 1 0 436.991 4.024 1 0 IIAFRO Oc1ccc2c3c1O[C@H]1[C@H]4OC[C@@]4(CCc4ccccc4)C[C@H]4[C@@H](C2)[N@@H+](CC2CC2)CC[C@]314 ZINC000058614492 563145876 /nfs/dbraw/zinc/14/58/76/563145876.db2.gz NYZTYOCWQZDJNH-HXENYBPASA-N 1 0 443.587 4.469 1 0 IIAFRO CCN(C[C@H]1CCCC[NH2+]1)C(=O)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F ZINC000059901505 563146911 /nfs/dbraw/zinc/14/69/11/563146911.db2.gz SPLGNRMTSUZTQG-CYBMUJFWSA-N 1 0 442.400 4.173 1 0 IIAFRO CCc1nc2ccc(C(=O)NCc3cccs3)cn2c1N(CCC(C)C)CC[NH+](C)C ZINC000061896013 563147270 /nfs/dbraw/zinc/14/72/70/563147270.db2.gz SXBTZJYSVIRGTN-UHFFFAOYSA-N 1 0 441.645 4.302 3 0 IIAFRO CC[NH+]1CCN(c2ccc(Nc3ncc(C)c(Nc4ccc5n[nH]cc5c4)n3)cc2)CC1 ZINC000063539308 563152261 /nfs/dbraw/zinc/15/22/61/563152261.db2.gz WTDYDLXBPGZCEK-UHFFFAOYSA-N 1 0 428.544 4.290 1 0 IIAFRO C=C1C(C(=O)NCc2ccc(C(F)(F)F)cc2)[N+](=O)c2cc(Cl)c(Cl)cc2N1O ZINC000064380884 563152822 /nfs/dbraw/zinc/15/28/22/563152822.db2.gz IECCLXIREHAMIS-UHFFFAOYSA-O 1 0 447.220 4.357 1 0 IIAFRO Cc1c2c(ccc1OCCC[NH+]1CCN(c3cccc4cc(F)ccc43)CC1)CNC2=O ZINC000064526900 563154402 /nfs/dbraw/zinc/15/44/02/563154402.db2.gz CZMNVXMBURYBAI-UHFFFAOYSA-N 1 0 433.527 4.122 1 0 IIAFRO Cc1cc2c(cc1OCCCC[NH+]1CCN(c3cccc4ccccc43)CC1)C(=O)NC2 ZINC000064548343 563155421 /nfs/dbraw/zinc/15/54/21/563155421.db2.gz VPAUPKOMHDFAMG-UHFFFAOYSA-N 1 0 429.564 4.373 1 0 IIAFRO CC1(C)CCC[C@]2(C)[C@H]3Cc4oc(C[NH+]5CCCCC5)cc4[C@H]4C(=O)O[C@H]([C@@H]43)[C@H](O)[C@@H]12 ZINC000064559574 563156053 /nfs/dbraw/zinc/15/60/53/563156053.db2.gz ACTCFQPDKZDUHL-GYVGLPKJSA-N 1 0 427.585 4.270 1 0 IIAFRO C[C@@H]1CC[C@H]2[C@H](C)[C@H]3CC[C@@]4(O)[C@@H]5CC(=O)[C@H]6CC(=O)CC[C@]6(C)[C@H]5C[C@H]4[C@@H]3C[N@@H+]2C1 ZINC000064693655 563156702 /nfs/dbraw/zinc/15/67/02/563156702.db2.gz QIIPLDGFOSWORQ-VZORCSEKSA-N 1 0 427.629 4.095 1 0 IIAFRO CC(C)([NH3+])C(=O)N1CCn2c(nc(-c3ccc(F)cc3)c2Nc2ccc(Cl)cc2)C1 ZINC000072109941 563163317 /nfs/dbraw/zinc/16/33/17/563163317.db2.gz MTXUAKHFUYWWHV-UHFFFAOYSA-N 1 0 427.911 4.166 1 0 IIAFRO COc1ccc2c(c1)c([C@H]1CC[N@H+](C)C1)cn2S(=O)(=O)c1ccccc1Br ZINC000072176896 563165760 /nfs/dbraw/zinc/16/57/60/563165760.db2.gz DRHAGPVCFUFBDL-AWEZNQCLSA-N 1 0 449.370 4.069 1 0 IIAFRO COc1cccc(CN(CC[NH+]2CCCC2)C(=O)c2cc3ccc(-c4cn[nH]c4)cc3[nH]2)c1 ZINC000073196018 563169929 /nfs/dbraw/zinc/16/99/29/563169929.db2.gz LSMZQWHWUVFUIF-UHFFFAOYSA-N 1 0 443.551 4.305 1 0 IIAFRO CNc1c2[nH]c(-c3ccc(OCC[NH+]4CCCCC4)cc3)nc2ncc1Br ZINC000084616420 563174341 /nfs/dbraw/zinc/17/43/41/563174341.db2.gz FEPKNBFNXRIIAB-UHFFFAOYSA-N 1 0 430.350 4.294 1 0 IIAFRO O=C1Cc2c(cccc2N2CC[NH+](CC[C@H]3CCc4[nH]c5ccc(F)cc5c4C3)CC2)N1 ZINC000084725296 563178129 /nfs/dbraw/zinc/17/81/29/563178129.db2.gz JKXXYZQCPDWCDR-QGZVFWFLSA-N 1 0 432.543 4.119 1 0 IIAFRO CCCS(=O)(=O)N1CC(c2ccc3c(c2)[C@@H](Cc2cccc(Cl)c2)[C@@H]([NH3+])CC3)C1 ZINC000088261133 563180393 /nfs/dbraw/zinc/18/03/93/563180393.db2.gz DPMPBUSBSLJNJI-PKTZIBPZSA-N 1 0 433.017 4.079 1 0 IIAFRO CCC[N@H+](CCN1CCN(c2ccc3[nH]ccc3c2)CC1)[C@H]1CCc2c(O)cccc2C1 ZINC000095574731 563185413 /nfs/dbraw/zinc/18/54/13/563185413.db2.gz GZIUGYGQNRNHAD-QHCPKHFHSA-N 1 0 432.612 4.265 1 0 IIAFRO CNc1c(C=[NH2+])cccc1CN1CCCC2(CCN(c3cnc4ccccc4n3)CC2)C1=O ZINC000096173145 563195767 /nfs/dbraw/zinc/19/57/67/563195767.db2.gz MKRCEDDPNCCGEE-UHFFFAOYSA-N 1 0 442.567 4.078 1 0 IIAFRO Cn1c2ccc(S(=O)(=O)n3ccc4cc(Cl)ccc43)cc2c2c1C[C@@H]1CC[C@H]2[NH2+]1 ZINC000096175341 563196182 /nfs/dbraw/zinc/19/61/82/563196182.db2.gz ZLASHUVQQKMMEA-MAUKXSAKSA-N 1 0 425.941 4.373 1 0 IIAFRO COc1cccc(C(=O)Nc2nc3ccc4nc(NCC[NH+](C)C)sc4c3s2)c1 ZINC000096929304 563198528 /nfs/dbraw/zinc/19/85/28/563198528.db2.gz FRWFLKRVPIXHNA-UHFFFAOYSA-N 1 0 427.555 4.140 1 0 IIAFRO COc1ccccc1N1CC[NH+](CCCCOc2ccc3c(C)cc(=O)oc3c2C)CC1 ZINC000096929472 563198533 /nfs/dbraw/zinc/19/85/33/563198533.db2.gz WAOPEABKCJQXOA-UHFFFAOYSA-N 1 0 436.552 4.400 1 0 IIAFRO C[C@H](c1ccc(C=O)cc1)[C@H]1[C@@H]2C=C[C@@H]3N1[C@]3(O)[C@H]2[C@H]1CC[C@@H]2CCC3(CCCC3)[C@@H]2[NH2+]1 ZINC000085547758 291384636 /nfs/dbraw/zinc/38/46/36/291384636.db2.gz DFUBMHLAXWRLJJ-DVDYTKNUSA-N 1 0 432.608 4.251 1 0 biogenic,in-vitro IIAFRO NC(=[NH2+])c1cccc(Cn2c(C(=O)NCc3nccc4ccccc43)cc3c2cccc3O)c1 ZINC000003831856 562939039 /nfs/dbraw/zinc/93/90/39/562939039.db2.gz KWFXDZAMEFSMPN-UHFFFAOYSA-N 1 0 449.514 4.157 1 0 IIAFRO CCCN1C(=O)[C@H](CC(C)C)NC(=O)C12CC[NH+](CCCCCCc1ccccc1)CC2 ZINC000006380231 562946673 /nfs/dbraw/zinc/94/66/73/562946673.db2.gz FVSCJQKRVWEZKP-DEOSSOPVSA-N 1 0 441.660 4.407 1 0 IIAFRO O[C@H](c1ccc(F)cc1)C1CC[NH+](CCc2ccccc2I)CC1 ZINC000013473855 562988524 /nfs/dbraw/zinc/98/85/24/562988524.db2.gz UGKMIYGDPWUKLG-HXUWFJFHSA-N 1 0 439.312 4.418 1 0 IIAFRO COc1ccccc1N1CC[NH+](Cc2ccccc2CNC(=O)/C=C/c2ccccc2)CC1 ZINC000013526167 562991744 /nfs/dbraw/zinc/99/17/44/562991744.db2.gz OUXSXBHPMQCPQT-FOCLMDBBSA-N 1 0 441.575 4.347 1 0 IIAFRO C[C@@H]1CC[C@@H](C)[NH+]1CCc1cc2cc(-c3ccc(C(=O)N4CCOCC4)cn3)ccc2o1 ZINC000013589413 562996396 /nfs/dbraw/zinc/99/63/96/562996396.db2.gz IAKBYDDHAFZACO-RTBURBONSA-N 1 0 433.552 4.383 1 0 IIAFRO Cn1ccc(NC(=O)N[C@@H]2CCCC[C@H]2C[N@@H+]2CCC[C@@H](Cc3ccc(F)cc3)C2)n1 ZINC000013613349 562998204 /nfs/dbraw/zinc/99/82/04/562998204.db2.gz GGWUCCLVCATVGO-JAXLGGSGSA-N 1 0 427.568 4.194 1 0 IIAFRO Cc1cc(=O)n(C2CCCC2)c2nc(Nc3ccc(N4C[C@@H](C)[NH2+][C@@H](C)C4)cc3)ncc12 ZINC000013641536 562998427 /nfs/dbraw/zinc/99/84/27/562998427.db2.gz NBQXGCYGWSWENM-HDICACEKSA-N 1 0 432.572 4.145 1 0 IIAFRO Cc1c(Cl)c(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CC[NH2+]CC4)cc3)ncc12 ZINC000013641554 562998462 /nfs/dbraw/zinc/99/84/62/562998462.db2.gz MSXZBEHSDIOJQX-UHFFFAOYSA-N 1 0 438.963 4.022 1 0 IIAFRO CC[NH+](CC)CC[C@H](c1ccc2c(c1)OCO2)c1c(OC)cc(OC)c2ccc(=O)oc21 ZINC000013661174 562999669 /nfs/dbraw/zinc/99/96/69/562999669.db2.gz KMJILYDNKNEPQU-QGZVFWFLSA-N 1 0 439.508 4.403 3 0 IIAFRO COc1ccccc1N1CC[NH+](CCCNC(=O)C(c2ccccc2)c2ccccc2)CC1 ZINC000013755523 563004246 /nfs/dbraw/zinc/00/42/46/563004246.db2.gz RRMACRZINIMICJ-UHFFFAOYSA-N 1 0 443.591 4.156 1 0 IIAFRO C[N@H+](CCCc1cn(-c2ccc(F)cc2)c2ccc(Cl)cc12)CCN1CCNC1=O ZINC000013758603 563004720 /nfs/dbraw/zinc/00/47/20/563004720.db2.gz FZFHDXGTARKYSC-UHFFFAOYSA-N 1 0 428.939 4.313 1 0 IIAFRO COc1ccc(-c2ncn3c2CN(C(=O)N2C[C@@H](C)[NH+](C)[C@H](C)C2)c2ccccc2-3)cc1 ZINC000013758976 563004799 /nfs/dbraw/zinc/00/47/99/563004799.db2.gz XYXDCNIRJCYDDL-QZTJIDSGSA-N 1 0 431.540 4.012 1 0 IIAFRO COc1ccc(-c2ncn3c2CN(C(=O)N2C[C@@H](C)[N@@H+](C)[C@@H](C)C2)c2ccccc2-3)cc1 ZINC000013758978 563004848 /nfs/dbraw/zinc/00/48/48/563004848.db2.gz XYXDCNIRJCYDDL-HDICACEKSA-N 1 0 431.540 4.012 1 0 IIAFRO CN(C)C(=O)c1cccnc1NCCC[NH+]1CCN(c2ccccc2-c2ccccc2)CC1 ZINC000013764534 563005495 /nfs/dbraw/zinc/00/54/95/563005495.db2.gz GUKVULLJWDLSGZ-UHFFFAOYSA-N 1 0 443.595 4.075 1 0 IIAFRO CN(Cc1cccs1)C1CC[NH+](CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1 ZINC000013802496 563008013 /nfs/dbraw/zinc/00/80/13/563008013.db2.gz BCMVUEDKNGBXFR-UHFFFAOYSA-N 1 0 434.613 4.339 1 0 IIAFRO CC[NH+]1CCN(c2cc(C)c3cc(NC(=O)c4ccc(Br)o4)ccc3n2)CC1 ZINC000020108589 563023648 /nfs/dbraw/zinc/02/36/48/563023648.db2.gz OEUQCWPHMSZABN-UHFFFAOYSA-N 1 0 443.345 4.293 3 0 IIAFRO Fc1ccc(CN(CCN2CC[NH+](CCCc3ccccc3)CC2)c2ccccn2)cc1 ZINC000022925691 563025947 /nfs/dbraw/zinc/02/59/47/563025947.db2.gz MLLNVAJYLMHYEM-UHFFFAOYSA-N 1 0 432.587 4.478 1 0 IIAFRO OC1(c2ccc3c(c2)OCO3)CCC([NH+]2CCN(Cc3ccc(Cl)cc3)CC2)CC1 ZINC000022926659 563025980 /nfs/dbraw/zinc/02/59/80/563025980.db2.gz NZDPJFGBNFHAJF-UHFFFAOYSA-N 1 0 428.960 4.017 1 0 IIAFRO O[C@@H]1CCN(Cc2ccc(Br)cc2)C[C@H]1[NH+]1CCC(c2ccccc2)CC1 ZINC000022940520 563026844 /nfs/dbraw/zinc/02/68/44/563026844.db2.gz JFAILNOJNZLKRI-DHIUTWEWSA-N 1 0 429.402 4.264 1 0 IIAFRO COc1ccccc1[C@H](CNC(=O)Cc1ccccc1)N1CC[NH+](C2CCCCC2)CC1 ZINC000022940872 563026865 /nfs/dbraw/zinc/02/68/65/563026865.db2.gz YYXOHTNVIPISIW-VWLOTQADSA-N 1 0 435.612 4.046 1 0 IIAFRO O=C1CC[C@@](c2ccccc2)(C2CC[NH+](Cc3cccc(Br)c3)CC2)C(=O)N1 ZINC000026009852 563028386 /nfs/dbraw/zinc/02/83/86/563028386.db2.gz DYTBYMZVEZJGCL-HSZRJFAPSA-N 1 0 441.369 4.036 1 0 IIAFRO CC(C)([NH3+])CC(=O)N[C@@H]1CCc2ccccc2N(Cc2ccc(-c3ccccc3)cc2)C1=O ZINC000026376242 563031060 /nfs/dbraw/zinc/03/10/60/563031060.db2.gz ZBYHSVNCCUQLBT-XMMPIXPASA-N 1 0 441.575 4.445 1 0 IIAFRO CCC(=O)Nc1cc(C)c(C(=O)N2CCC([N@H+](C)CCc3ccccc3)CC2)c(OC)c1 ZINC000026750268 563036586 /nfs/dbraw/zinc/03/65/86/563036586.db2.gz SLJFGAPRRZWETF-UHFFFAOYSA-N 1 0 437.584 4.131 1 0 IIAFRO C[N@@H+]1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@@H]2CC(c1ccccc1)(c1ccccc1)C(=O)[C@@H]3O5 ZINC000026835353 563037326 /nfs/dbraw/zinc/03/73/26/563037326.db2.gz UCJJLOSRIDCOON-DEQMQSMYSA-N 1 0 437.539 4.227 1 0 IIAFRO O=C1CC[C@@]2(OCCCc3ccccc3)[C@H]3Cc4cccc5c4[C@@]2(CC[N@@H+]3CC2CC2)[C@@H]1O5 ZINC000026971225 563038399 /nfs/dbraw/zinc/03/83/99/563038399.db2.gz GJFLZGCDXSDABO-HVQBEUSNSA-N 1 0 443.587 4.477 1 0 IIAFRO COc1ccc2c3c1O[C@H]1C=C([C@@H](O)CCCc4ccccc4)C[C@@H]4[C@@H](C2)[N@@H+](C)CC[C@]314 ZINC000027720964 563045833 /nfs/dbraw/zinc/04/58/33/563045833.db2.gz GVQYWTYGEXPKAL-IFTKILCFSA-N 1 0 431.576 4.284 1 0 IIAFRO COc1cc2c(cc1OC)[C@@H](CC[NH+]1CCN(c3ccc(F)cc3)CC1)OC(C)(C)C2 ZINC000027894080 563048086 /nfs/dbraw/zinc/04/80/86/563048086.db2.gz NSKUDJHDLLANRG-JOCHJYFZSA-N 1 0 428.548 4.448 1 0 IIAFRO COc1cccc(N2CCN(c3nc(-c4cc(C(N)=[NH2+])sc4SC)cs3)CC2)c1 ZINC000028000350 563049143 /nfs/dbraw/zinc/04/91/43/563049143.db2.gz LMKDTRPDSPTOLK-UHFFFAOYSA-N 1 0 445.639 4.213 1 0 IIAFRO CCCCN(C)c1ccc2nc(-c3ccccc3OC)n(C[C@@H]3CCC[NH2+]C3)c(=O)c2c1 ZINC000028712133 563062852 /nfs/dbraw/zinc/06/28/52/563062852.db2.gz QTMCHHWITGOFQV-LJQANCHMSA-N 1 0 434.584 4.308 1 0 IIAFRO COc1ccc(-c2nc(C(N)=O)c(C[NH+]3CCCCC3)o2)c2ccc(C(F)(F)F)nc12 ZINC000028950211 563069524 /nfs/dbraw/zinc/06/95/24/563069524.db2.gz XOWLZFMANIXJJZ-UHFFFAOYSA-N 1 0 434.418 4.002 1 0 IIAFRO CN1CC[NH+](CCCN2N=C3/C(=C/c4ccccc4)CSC[C@H]3[C@@H]2c2ccccc2)CC1 ZINC000029308254 563077454 /nfs/dbraw/zinc/07/74/54/563077454.db2.gz VFUDBKCHSYKJLA-JEHOKHLTSA-N 1 0 446.664 4.483 1 0 IIAFRO CC(C)[N@H+](CCCc1c[nH]c2ccc(F)cc12)[C@H]1COc2ccc3c(c2C1)C(=O)NCC3 ZINC000034841826 563088154 /nfs/dbraw/zinc/08/81/54/563088154.db2.gz FLYMLAQXBDNKOX-HXUWFJFHSA-N 1 0 435.543 4.240 1 0 IIAFRO Cc1cccc(C)c1Nc1nn(CC[C@@H](O)C[NH+](C)C)c2nc(Nc3ccccc3)ncc12 ZINC000034894662 563088541 /nfs/dbraw/zinc/08/85/41/563088541.db2.gz ZRXMKJFVIWFILQ-HXUWFJFHSA-N 1 0 445.571 4.243 1 0 IIAFRO O=c1c(-c2ccc(OC(F)(F)F)cc2)cccn1[C@H](C[N@H+]1CC[C@H](O)C1)c1ccccc1 ZINC000036190531 563092042 /nfs/dbraw/zinc/09/20/42/563092042.db2.gz VQLWORQLQXNPGX-SIKLNZKXSA-N 1 0 444.453 4.070 1 0 IIAFRO C[N@@H+]1[C@@H]2CC[C@H]1[C@@H](C(=O)Oc1ccccc1)[C@@H](c1ccc(I)cc1)C2 ZINC000036270923 563092457 /nfs/dbraw/zinc/09/24/57/563092457.db2.gz YGQAUDOSACJSSX-LMCOJAPRSA-N 1 0 447.316 4.463 1 0 IIAFRO COc1cc(C(=O)NC2CC[NH+](Cc3ccc4ccccc4c3)CC2)cc(OC)c1OC ZINC000036351824 563093361 /nfs/dbraw/zinc/09/33/61/563093361.db2.gz TXRMCDNJDBIGTG-UHFFFAOYSA-N 1 0 434.536 4.260 1 0 IIAFRO CC(C)C[C@H]([NH3+])c1cc(C(F)(F)F)ccc1N1CCN(C(=O)COc2ccccc2)CC1 ZINC000040567101 563104990 /nfs/dbraw/zinc/10/49/90/563104990.db2.gz ZPMCRYOROGJEKA-NRFANRHFSA-N 1 0 449.517 4.479 1 0 IIAFRO CC[NH+](CC)CCCC(=O)c1ccc(O[C@@H]2Cc3cc(OC)c(OC)cc3C2=O)cc1 ZINC000040848252 563107796 /nfs/dbraw/zinc/10/77/96/563107796.db2.gz IAVYLAZBAFDIRN-XMMPIXPASA-N 1 0 425.525 4.195 1 0 IIAFRO CC(=O)N[C@H](c1ccccc1)[C@@H]1CCC[N@@H+](C2CCN(C(=O)c3c(C)cccc3C)CC2)C1 ZINC000040862680 563108387 /nfs/dbraw/zinc/10/83/87/563108387.db2.gz HRKBVOQGZXOVOY-SHQCIBLASA-N 1 0 447.623 4.497 1 0 IIAFRO [NH3+]C[C@@H](NC(=O)c1cc(Br)c(-c2ccnc3[nH]ccc32)s1)c1ccccc1 ZINC000040892521 563110104 /nfs/dbraw/zinc/11/01/04/563110104.db2.gz YFDNOSFIXVRVDM-MRXNPFEDSA-N 1 0 441.354 4.484 1 0 IIAFRO CCC[N@H+](CCN1CCN(c2ccc3[nH]ccc3c2)CC1)[C@H]1CCc2ccc(O)cc2C1 ZINC000043120029 563118750 /nfs/dbraw/zinc/11/87/50/563118750.db2.gz SSHCPHXGSFGAOS-DEOSSOPVSA-N 1 0 432.612 4.265 1 0 IIAFRO OCCN1CC[NH+](Cc2ccc(-c3ccc(-c4nc5cc(F)ccc5[nH]4)cc3)cc2)CC1 ZINC000045190557 563123633 /nfs/dbraw/zinc/12/36/33/563123633.db2.gz HOTWLMAMRSOSFQ-UHFFFAOYSA-N 1 0 430.527 4.146 1 0 IIAFRO Cc1cccc2[nH]c(-c3ccc(-c4cccc(C[NH2+]CCCNS(C)(=O)=O)c4)cc3)nc21 ZINC000045194580 563124277 /nfs/dbraw/zinc/12/42/77/563124277.db2.gz OLRBKDOGLXWSOM-UHFFFAOYSA-N 1 0 448.592 4.234 1 0 IIAFRO O=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc(C(=O)NCC[NH+]2CCCC2)c(F)c1 ZINC000049052870 563137018 /nfs/dbraw/zinc/13/70/18/563137018.db2.gz TZRTVCFCPWBEDL-UHFFFAOYSA-N 1 0 438.425 4.314 1 0 IIAFRO C[NH+]1CCN(c2ccc(-c3cnc4c(c3)[C@@H](Cc3cc(F)ccc3F)CCN4)cn2)CC1 ZINC000049808509 563140353 /nfs/dbraw/zinc/14/03/53/563140353.db2.gz AICITFZVAAKYOZ-QGZVFWFLSA-N 1 0 435.522 4.316 1 0 IIAFRO Cn1ccc2cc(-c3ccn(-c4ccc5c(cnn5CC[NH+]5CCCC5)c4)c(=O)c3)ccc21 ZINC000059081593 563146190 /nfs/dbraw/zinc/14/61/90/563146190.db2.gz NYJHZFWHFQOAOD-UHFFFAOYSA-N 1 0 437.547 4.442 1 0 IIAFRO O=S(=O)(NC[C@@H](c1ccccc1)[NH+]1CCCCCC1)c1ccccc1OC(F)(F)F ZINC000064277724 563152589 /nfs/dbraw/zinc/15/25/89/563152589.db2.gz HTUBSQKLDNWSEN-SFHVURJKSA-N 1 0 442.503 4.481 1 0 IIAFRO Cc1c2c(ccc1OCCC[NH+]1CCN(c3cccc4cccc(F)c43)CC1)CNC2=O ZINC000064548736 563155497 /nfs/dbraw/zinc/15/54/97/563155497.db2.gz QSGFUFFBPNBPBA-UHFFFAOYSA-N 1 0 433.527 4.122 1 0 IIAFRO O=C1NCc2cc(F)c(OCCCC[NH+]3CCN(c4cccc5ccccc54)CC3)cc21 ZINC000064549009 563155615 /nfs/dbraw/zinc/15/56/15/563155615.db2.gz SROBMKRRHVLVHU-UHFFFAOYSA-N 1 0 433.527 4.204 1 0 IIAFRO CC(C)c1nc(C(=O)N2CCOC3(CC[NH+](Cc4ccccc4Cl)CC3)C2)cs1 ZINC000064559235 563156034 /nfs/dbraw/zinc/15/60/34/563156034.db2.gz WJZLXGFMQGCPSN-UHFFFAOYSA-N 1 0 434.005 4.427 1 0 IIAFRO C=C1C(C(=O)NCC(c2ccccc2)c2ccccc2)[N+](=O)c2cc(Cl)ccc2N1O ZINC000064746235 563156804 /nfs/dbraw/zinc/15/68/04/563156804.db2.gz GSFLBHXWITYSRU-UHFFFAOYSA-O 1 0 434.903 4.317 1 0 IIAFRO CCN(CC)C(=O)c1c(C)[nH]c(/C=C2/c3cc(F)ccc3N(CCC[NH+](C)C)C2=O)c1C ZINC000071295136 563161600 /nfs/dbraw/zinc/16/16/00/563161600.db2.gz VXTACPZFBSZAGP-HKWRFOASSA-N 1 0 440.563 4.092 1 0 IIAFRO CCCC[NH2+]Cc1cncc(-c2cnc3n[nH]c(-c4nc5cc(OC)ccc5[nH]4)c3c2)c1 ZINC000072175785 563165485 /nfs/dbraw/zinc/16/54/85/563165485.db2.gz KTAZYXNCDMWHDB-UHFFFAOYSA-N 1 0 427.512 4.462 1 0 IIAFRO Cc1ccc(F)cc1Oc1c(C(=O)N2CC[NH2+]CC2)c2cccnc2n1-c1ccccc1 ZINC000072179708 563166582 /nfs/dbraw/zinc/16/65/82/563166582.db2.gz FGXWBCNBIGDNMX-UHFFFAOYSA-N 1 0 430.483 4.311 1 0 IIAFRO COc1ccc2cc3[n+](cc2c1OCCc1cccc(O)c1)CCc1cc2c(cc1-3)OCO2 ZINC000073200274 563170347 /nfs/dbraw/zinc/17/03/47/563170347.db2.gz WBQRASXWPCBIOH-UHFFFAOYSA-O 1 0 442.491 4.415 1 0 IIAFRO O=C(CCCC[NH+]1CCC2(CC1)C(=O)NCN2c1ccccc1)c1nc2ccccc2s1 ZINC000084713688 563177778 /nfs/dbraw/zinc/17/77/78/563177778.db2.gz OCZGPPRWTUONED-UHFFFAOYSA-N 1 0 448.592 4.078 1 0 IIAFRO C[N@@H+]1C[C@H](C(=O)Nc2ccccc2)[C@@H](c2ccc(/C=C/C(=O)Nc3ccccc3N)cc2)C1 ZINC000095577547 563186404 /nfs/dbraw/zinc/18/64/04/563186404.db2.gz VBIRYHXDBSIJGC-MEBAVKDDSA-N 1 0 440.547 4.205 1 0 IIAFRO Cc1ccc2c(ccn([C@H](C)C[NH3+])c2=O)c1NC(=O)Cc1ccc(C(F)(F)F)c(F)c1 ZINC000095583871 563188400 /nfs/dbraw/zinc/18/84/00/563188400.db2.gz RKIHNKBYTUYHDG-CYBMUJFWSA-N 1 0 435.421 4.169 1 0 IIAFRO Cc1cc(N2CC[C@H]([N@H+]3CCC[C@@H]3C)C2)ccc1NC(=O)c1ccc(-n2cccn2)cc1 ZINC000096929264 563198550 /nfs/dbraw/zinc/19/85/50/563198550.db2.gz HOWBQLKTQUEXHG-RDPSFJRHSA-N 1 0 429.568 4.496 1 0 IIAFRO CC[NH+](CC)CCOc1ccc([C@H]2[C@H]3CCc4cc(OC)ccc4C3=NN2C(C)=O)cc1 ZINC000096932221 563198790 /nfs/dbraw/zinc/19/87/90/563198790.db2.gz YWQRMQADBLJRKZ-AHWVRZQESA-N 1 0 435.568 4.286 1 0 IIAFRO NC(=[NH2+])c1cccc(Cn2c(C(=O)NCCc3ccc(Cl)cc3)cc3c2cccc3O)c1 ZINC000003831914 562939036 /nfs/dbraw/zinc/93/90/36/562939036.db2.gz FHMVRFONCOJJPE-UHFFFAOYSA-N 1 0 446.938 4.305 1 0 IIAFRO Cc1ccc(-c2noc(CCC(=O)NCC3CC[NH+](Cc4cccc(C)c4)CC3)n2)cc1 ZINC000004119247 562942152 /nfs/dbraw/zinc/94/21/52/562942152.db2.gz RQLWHPCVXOEZJW-UHFFFAOYSA-N 1 0 432.568 4.314 3 0 IIAFRO CC(=O)c1ccc2c3c1O[C@H]1c4[nH]c5ccccc5c4C[C@@]4(O)[C@@H](C2)[N@H+](CC2CC2)CC[C@]314 ZINC000006018976 562945886 /nfs/dbraw/zinc/94/58/86/562945886.db2.gz ADUYWCQHBUMOPT-CSZVXOJQSA-N 1 0 440.543 4.070 1 0 IIAFRO Cc1cc(O)cc(C)c1C[C@H]([NH3+])C(=O)N1Cc2ccccc2C[C@H]1c1nc2ccccc2[nH]1 ZINC000013472297 562987912 /nfs/dbraw/zinc/98/79/12/562987912.db2.gz CMBIVIIMBVYXLE-DHLKQENFSA-N 1 0 440.547 4.081 1 0 IIAFRO CSc1ccccc1C(=O)[C@H]1CCC[N@H+](Cc2c(C)n(C)n(-c3ccccc3)c2=O)C1 ZINC000013596450 562996683 /nfs/dbraw/zinc/99/66/83/562996683.db2.gz DFKCKOFQOFLWAQ-IBGZPJMESA-N 1 0 435.593 4.301 3 0 IIAFRO Cc1ccccc1Cn1c(C)c(-c2ccccc2F)c(=O)n(C[C@H]([NH3+])c2ccccc2)c1=O ZINC000013609701 562997647 /nfs/dbraw/zinc/99/76/47/562997647.db2.gz SMXIJVUDYFESLM-DEOSSOPVSA-N 1 0 443.522 4.181 1 0 IIAFRO CN(CCC[NH+]1CCC(C(=O)c2ccc(F)cc2)CC1)C(=O)c1nsc2ccccc21 ZINC000013737881 563002656 /nfs/dbraw/zinc/00/26/56/563002656.db2.gz WSWFAZIJVIGXBX-UHFFFAOYSA-N 1 0 439.556 4.492 1 0 IIAFRO O=C1Nc2ccc(CC[NH+]3CCN(c4nsc5ccccc54)CC3)cc2C12CCCC2 ZINC000013745244 563003813 /nfs/dbraw/zinc/00/38/13/563003813.db2.gz XWIUHFACKJAQHA-UHFFFAOYSA-N 1 0 432.593 4.425 1 0 IIAFRO O=C(c1ccc(Cl)c(Cl)c1)N1CCC(C[NH2+]Cc2cccc(-n3cccn3)n2)CC1 ZINC000013782299 563006721 /nfs/dbraw/zinc/00/67/21/563006721.db2.gz ONVWLRZNLPURPS-UHFFFAOYSA-N 1 0 444.366 4.216 1 0 IIAFRO O=C(c1ccc(Cl)c(Cl)c1)N1CCC[C@@H](C[NH2+]Cc2cccc(-n3cccn3)n2)C1 ZINC000013782318 563006828 /nfs/dbraw/zinc/00/68/28/563006828.db2.gz HEKIEZYPSOEEPQ-INIZCTEOSA-N 1 0 444.366 4.216 1 0 IIAFRO C[NH+]1CCN(c2nc3ccccc3c(-c3ccccc3F)c2CCO[C@@H]2CCCO2)CC1 ZINC000013797104 563007484 /nfs/dbraw/zinc/00/74/84/563007484.db2.gz YUCFOMOTFRZBEY-XMMPIXPASA-N 1 0 435.543 4.488 1 0 IIAFRO COc1cccc2c1CCC(=O)N2CCC[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000013803876 563008210 /nfs/dbraw/zinc/00/82/10/563008210.db2.gz WWYACWFLRHMJLK-UHFFFAOYSA-N 1 0 447.501 4.206 1 0 IIAFRO CC(C)(C)[NH2+]CCn1c(Sc2nc3cccc(Cl)c3s2)nc2c1ncnc2N ZINC000014974518 563016791 /nfs/dbraw/zinc/01/67/91/563016791.db2.gz LVYFHNKXKVILGQ-UHFFFAOYSA-N 1 0 433.994 4.211 1 0 IIAFRO OC1(c2ccc3c(c2)OCO3)CCC([NH+]2CCN(Cc3cccc(Cl)c3)CC2)CC1 ZINC000022926644 563025958 /nfs/dbraw/zinc/02/59/58/563025958.db2.gz WNSHNKGYGXWUEW-UHFFFAOYSA-N 1 0 428.960 4.017 1 0 IIAFRO c1ccc(N2CC[NH+](CCN3CCc4c5ccccc5[nH]c4[C@H]3c3cccnc3)CC2)cc1 ZINC000023478165 563027165 /nfs/dbraw/zinc/02/71/65/563027165.db2.gz ZYQYXIGIRBGVPH-MUUNZHRXSA-N 1 0 437.591 4.333 1 0 IIAFRO C[C@H]1CC(=O)N(c2ccccc2C(=O)OC[C@H]2CCC[N@H+](CCCc3ccccc3)C2)C1=O ZINC000026383899 563031549 /nfs/dbraw/zinc/03/15/49/563031549.db2.gz NRYVVKQFWADNAT-UNMCSNQZSA-N 1 0 448.563 4.088 1 0 IIAFRO C[N@@H+]1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@H]2CC(c1ccccc1)(c1ccccc1)C(=O)[C@@H]3O5 ZINC000026835350 563037347 /nfs/dbraw/zinc/03/73/47/563037347.db2.gz UCJJLOSRIDCOON-BIQRORRISA-N 1 0 437.539 4.227 1 0 IIAFRO COc1ccccc1N(C)C(=O)[C@H](C)C1(O)CC[NH+](CCc2ccccc2Cl)CC1 ZINC000027554935 563043653 /nfs/dbraw/zinc/04/36/53/563043653.db2.gz RNHSLEBLOLOTRS-SFHVURJKSA-N 1 0 430.976 4.017 1 0 IIAFRO COc1ccc([C@H]2Sc3c(Cl)c(Cl)ccc3N(CC[NH+](C)C)C(=O)[C@H]2O)cc1 ZINC000027732675 563046164 /nfs/dbraw/zinc/04/61/64/563046164.db2.gz IJGMQGJBRDNOQJ-ZWKOTPCHSA-N 1 0 441.380 4.105 1 0 IIAFRO COc1ccc([C@H]2Sc3cccc(Cl)c3N(CC[NH+](C)C)C(=O)[C@H]2OC(C)=O)cc1 ZINC000027736149 563046339 /nfs/dbraw/zinc/04/63/39/563046339.db2.gz CSLXDFVDKIVIGJ-LEWJYISDSA-N 1 0 448.972 4.022 1 0 IIAFRO CC(=O)O[C@@H]1C(=O)N(CC[NH+](C)C)c2ccc(Cl)cc2S[C@@H]1c1ccc(C)cc1 ZINC000027740250 563046430 /nfs/dbraw/zinc/04/64/30/563046430.db2.gz DDYPXZJCQYENBB-LEWJYISDSA-N 1 0 432.973 4.322 1 0 IIAFRO CN(C(=O)C(c1cccs1)c1cccs1)[C@H](C[N@@H+]1CC[C@H](O)C1)c1ccccc1 ZINC000027741611 563046494 /nfs/dbraw/zinc/04/64/94/563046494.db2.gz ULCRRMNULADPFF-RBUKOAKNSA-N 1 0 426.607 4.208 1 0 IIAFRO CN(C)S(=O)(=O)c1ccc2c(c1)N(CCC[NH+]1CCCCC1)c1ccccc1S2 ZINC000027872980 563047644 /nfs/dbraw/zinc/04/76/44/563047644.db2.gz DGLOLMVQGRXGTB-UHFFFAOYSA-N 1 0 431.627 4.416 1 0 IIAFRO O=C(Nc1ccccc1)Nc1ccc(C[C@@H](CO)[NH2+]C[C@H](O)c2cccc(Cl)c2)cc1 ZINC000028357251 563053386 /nfs/dbraw/zinc/05/33/86/563053386.db2.gz IKGFEVVBVXQESS-GOTSBHOMSA-N 1 0 439.943 4.211 1 0 IIAFRO COc1ccc(C[NH2+][C@@H]2CO[C@H](C(c3ccccc3)c3ccccc3)C[C@@H]2O)c(OC)c1 ZINC000028468399 563055385 /nfs/dbraw/zinc/05/53/85/563055385.db2.gz YAZAWKGEFRFMGR-USZFVNFHSA-N 1 0 433.548 4.144 1 0 IIAFRO O=C(CCC[NH+]1CCN(Cc2c(F)cccc2Cl)CC1)Nc1ccc(F)cc1F ZINC000028647162 563060892 /nfs/dbraw/zinc/06/08/92/563060892.db2.gz QVXQMGQNRQHFBK-UHFFFAOYSA-N 1 0 425.882 4.294 1 0 IIAFRO NC(=[NH2+])SCCCOc1oc(=O)c2cc(NC(=O)Cc3ccccc3)ccc2c1Cl ZINC000028757305 563063526 /nfs/dbraw/zinc/06/35/26/563063526.db2.gz ZHJGOFFXQQJCKI-UHFFFAOYSA-N 1 0 445.928 4.023 1 0 IIAFRO [NH3+]CCCn1c2ccc(C(=O)OC3CCCCC3)cc2nc1NC(=O)c1cccs1 ZINC000028822799 563065750 /nfs/dbraw/zinc/06/57/50/563065750.db2.gz HBCPKSWKTFFBIK-UHFFFAOYSA-N 1 0 426.542 4.188 1 0 IIAFRO C[C@H](NC1=NC(=O)C2(CC[NH+](Cc3ccccc3)CC2)O1)c1ccccc1C(F)(F)F ZINC000028824023 563065947 /nfs/dbraw/zinc/06/59/47/563065947.db2.gz RLGHAIWROQIAPF-INIZCTEOSA-N 1 0 431.458 4.304 1 0 IIAFRO COc1cccc(Nc2ccc3c(c2)C(=CNc2ccc(C[NH+](C)C)cc2)C(=O)NC3=O)c1 ZINC000029048374 563072909 /nfs/dbraw/zinc/07/29/09/563072909.db2.gz LIYQZXZFOLJIIM-IWIPYMOSSA-N 1 0 442.519 4.223 1 0 IIAFRO COc1ccc([C@@](O)(c2cc(Br)ccc2OC)[C@H]2CC3CC[NH+]2CC3)cc1 ZINC000029489369 563081578 /nfs/dbraw/zinc/08/15/78/563081578.db2.gz SEUWOKOSLCVQIM-FGZHOGPDSA-N 1 0 432.358 4.187 1 0 IIAFRO CC[N@H+](CCCCc1c[nH]c2ccc(F)cc12)[C@H]1COc2c(F)ccc(C(N)=O)c2C1 ZINC000034479294 563086281 /nfs/dbraw/zinc/08/62/81/563086281.db2.gz NGERZXQKWVCCOB-QGZVFWFLSA-N 1 0 427.495 4.193 1 0 IIAFRO C[NH+](C)CCN[C@@H](C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1 ZINC000034804193 563087815 /nfs/dbraw/zinc/08/78/15/563087815.db2.gz QJBRFCROHHUSOP-GOSISDBHSA-N 1 0 447.423 4.233 1 0 IIAFRO CCN(CC)C(=O)[C@@H](C)n1cc2[nH]c(C)c(C[NH3+])c(-c3ccc(Cl)cc3Cl)c-2c1=O ZINC000034804901 563087900 /nfs/dbraw/zinc/08/79/00/563087900.db2.gz CAJWPLGXCPYHLW-CYBMUJFWSA-N 1 0 449.382 4.035 1 0 IIAFRO O=C1NCCc2ccc3c(c21)C[C@@H]([N@H+](CCCc1c[nH]c2ccc(F)cc12)CC1CC1)CO3 ZINC000034841819 563088174 /nfs/dbraw/zinc/08/81/74/563088174.db2.gz DDZGEVLBLXIJKQ-OAQYLSRUSA-N 1 0 447.554 4.241 1 0 IIAFRO Cc1cc(OCc2ccc(F)cc2F)c(Br)c(=O)n1Cc1cccc(C[NH3+])c1 ZINC000038309900 563097440 /nfs/dbraw/zinc/09/74/40/563097440.db2.gz AHCOXERXKVTVOT-UHFFFAOYSA-N 1 0 449.295 4.283 1 0 IIAFRO CCc1c2c(cc3[n+]1CCc1cc4c(cc1-3)OCO4)c(Br)cc(OC)c2OC ZINC000039070770 563098735 /nfs/dbraw/zinc/09/87/35/563098735.db2.gz CQCATAMJAYJADC-UHFFFAOYSA-N 1 0 443.317 4.421 1 0 IIAFRO O[C@H](Cn1c2ccccc2c2c1CCCC2)C[NH+]1CCN(C/C=C/c2ccccc2)CC1 ZINC000040860115 563107894 /nfs/dbraw/zinc/10/78/94/563107894.db2.gz NSNPFKQEMXFKKM-DDVUFSRBSA-N 1 0 429.608 4.212 1 0 IIAFRO Cc1ccc2c(cccc2N2CC[NH+](CCc3cccc4c3OCC(=O)N4C(C)C)CC2)n1 ZINC000040894452 563110292 /nfs/dbraw/zinc/11/02/92/563110292.db2.gz HSIWZMIMFPOTCB-UHFFFAOYSA-N 1 0 444.579 4.042 1 0 IIAFRO COc1cc2nc(N3CCC([NH+]4CCCC4)CC3)nc(NCc3ccccc3)c2cc1OC ZINC000040900298 563110947 /nfs/dbraw/zinc/11/09/47/563110947.db2.gz KQYAYTBFGHBGOP-UHFFFAOYSA-N 1 0 447.583 4.324 1 0 IIAFRO CC1=C2C[C@H]3[C@@H](C[C@@H](O)[C@H]4C[C@@H](O)CC[C@]34C)[C@@H]2CC[C@@H]1[C@@H](C)[C@@H]1[C@H](O)C[C@@H](C)C[N@@H+]1C ZINC000042803959 563115741 /nfs/dbraw/zinc/11/57/41/563115741.db2.gz GRTDQRFJWHCECY-SAYBQXENSA-N 1 0 445.688 4.234 1 0 IIAFRO C[N@H+](Cc1cccc(O)c1)C1CCN(c2cc(NC(=O)c3cccc(F)c3)ccn2)CC1 ZINC000045188651 563123153 /nfs/dbraw/zinc/12/31/53/563123153.db2.gz YVSLOXDPXJVXSW-UHFFFAOYSA-N 1 0 434.515 4.279 1 0 IIAFRO CCOc1cc(C(=O)Nc2ccc(Cl)c(C3=[NH+]CCN3)c2)cc(OCC)c1OCC ZINC000045245177 563126394 /nfs/dbraw/zinc/12/63/94/563126394.db2.gz RVPMEKCHZUSLPB-UHFFFAOYSA-N 1 0 431.920 4.138 1 0 IIAFRO OCCN1CC[NH+](Cc2ccc(-c3cccc(-c4nc5cc(F)ccc5[nH]4)c3)cc2)CC1 ZINC000045302243 563129352 /nfs/dbraw/zinc/12/93/52/563129352.db2.gz ZBJIDEIQLOCFSC-UHFFFAOYSA-N 1 0 430.527 4.146 1 0 IIAFRO O=C(NCc1ccco1)c1ccc(OC2CC[NH+](Cc3ccncc3)CC2)c(Cl)c1 ZINC000045317533 563129939 /nfs/dbraw/zinc/12/99/39/563129939.db2.gz AFLOIQNAJDTOQR-UHFFFAOYSA-N 1 0 425.916 4.301 1 0 IIAFRO COc1ccc(OC)c(-c2csc(N(CCC[NH+](C)C)C(=O)Cc3ccccc3)n2)c1 ZINC000045370875 563133338 /nfs/dbraw/zinc/13/33/38/563133338.db2.gz FGBRCGTWKUWVIL-UHFFFAOYSA-N 1 0 439.581 4.355 1 0 IIAFRO c1ccc(C[C@H]2CN(c3ccc4ccccc4c3)CCN2CC[NH2+]C[C@@H]2CCCO2)cc1 ZINC000045372460 563133455 /nfs/dbraw/zinc/13/34/55/563133455.db2.gz GYFLNABJMIMHIB-NSOVKSMOSA-N 1 0 429.608 4.342 1 0 IIAFRO Nc1nccc(-c2c3ccc(C4CC[NH+](CCO)CC4)cc3[nH]c2-c2ccc(F)cc2)n1 ZINC000045496193 563134450 /nfs/dbraw/zinc/13/44/50/563134450.db2.gz LKPOYAXBCCYMBE-UHFFFAOYSA-N 1 0 431.515 4.185 1 0 IIAFRO O=C1NC(=O)C(=CNc2ccc(C[NH+]3CCCCC3)cc2)c2cc(-c3cccnc3)ccc21 ZINC000045498236 563134602 /nfs/dbraw/zinc/13/46/02/563134602.db2.gz JNJLUSINXGINSB-UQQQWYQISA-N 1 0 438.531 4.458 1 0 IIAFRO CCCCc1ccc(S(=O)(=O)Nc2ccc3c(c2)CC[N@@H+](C[C@H]2CCOC2)CC3)cc1 ZINC000049013950 563135268 /nfs/dbraw/zinc/13/52/68/563135268.db2.gz VXQFXXSVHLFFQD-OAQYLSRUSA-N 1 0 442.625 4.267 1 0 IIAFRO O=S(=O)(NC[C@H](c1ccccc1)[NH+]1CCCCCC1)c1ccccc1OC(F)(F)F ZINC000058519628 563143856 /nfs/dbraw/zinc/14/38/56/563143856.db2.gz HTUBSQKLDNWSEN-GOSISDBHSA-N 1 0 442.503 4.481 1 0 IIAFRO C[C@@H]1CCC[N@@H+]1CCN1CCc2cc(-c3ccc(C(=O)N4CCCC4)cc3)ccc2C1=O ZINC000059114798 563146260 /nfs/dbraw/zinc/14/62/60/563146260.db2.gz SPKOQCHHYOCMGR-HXUWFJFHSA-N 1 0 431.580 4.072 1 0 IIAFRO COc1ccc(S(=O)(=O)n2c3ccc(SC)cc3c3c2CC[C@H]([NH+](C)C)C3)cc1 ZINC000060326090 563147007 /nfs/dbraw/zinc/14/70/07/563147007.db2.gz JMLVDPRPCHIVSD-HNNXBMFYSA-N 1 0 430.595 4.028 1 0 IIAFRO O=C1CCC[C@H]2[C@@H]3[C@@H](CCN13)C[C@@H]([NH+]1CCN(c3ccccc3)CC1)[C@@H]2Cc1ccccc1 ZINC000061958553 563151864 /nfs/dbraw/zinc/15/18/64/563151864.db2.gz ZHTJQGAUYGRBGT-CGQQKGGWSA-N 1 0 443.635 4.457 3 0 IIAFRO Cc1cn2c(n1)COc1c(CC[NH+]3CCN(c4cccc5nc(C)ccc54)CC3)cccc1-2 ZINC000064503413 563153833 /nfs/dbraw/zinc/15/38/33/563153833.db2.gz HEHHNIMMUJHLIO-UHFFFAOYSA-N 1 0 439.563 4.294 1 0 IIAFRO CCOc1ccc(OC[C@H](O)C[N@H+](C)Cc2c(C)nn(Cc3ccccc3C)c2C)cc1 ZINC000072181554 563167226 /nfs/dbraw/zinc/16/72/26/563167226.db2.gz MPCVRVWGWONZFJ-HSZRJFAPSA-N 1 0 437.584 4.127 1 0 IIAFRO CC[N@@H+]1CCC[C@@H](N2CC[C@@]3(C2)CN(C(=O)c2cc4cc(F)ccc4[nH]2)c2ccccc23)C1 ZINC000073224499 563171074 /nfs/dbraw/zinc/17/10/74/563171074.db2.gz IQJWKDBLIXZGGV-JIPXPUAJSA-N 1 0 446.570 4.395 1 0 IIAFRO CC(=O)N[C@H]1c2ccccc2C2(CC[NH+](Cc3ccc4[nH]c5ccccc5c4c3)CC2)[C@@H]1O ZINC000073240834 563171368 /nfs/dbraw/zinc/17/13/68/563171368.db2.gz GTUCOPXBGYZNQP-RRPNLBNLSA-N 1 0 439.559 4.407 1 0 IIAFRO [NH3+][C@@H]1CCc2ccc(CCCNS(=O)(=O)CC3CC3)cc2[C@H]1Cc1ccccc1Cl ZINC000088260922 563180195 /nfs/dbraw/zinc/18/01/95/563180195.db2.gz ZVYNWTCATPYTNQ-ISKFKSNPSA-N 1 0 447.044 4.202 1 0 IIAFRO CN(CCCc1ccc2c(c1)[C@H](Cc1cccc(F)c1)[C@H]([NH3+])CC2)S(=O)(=O)CC1CC1 ZINC000088260971 563180295 /nfs/dbraw/zinc/18/02/95/563180295.db2.gz LBXZITBRCBESHX-LOSJGSFVSA-N 1 0 444.616 4.030 1 0 IIAFRO COc1cc(C[NH2+]C[C@@H](C)[C@H]2CCC3=Cc4c(cc(C)oc4=O)O[C@H]3C2)cc(OC)c1O ZINC000095554228 563181099 /nfs/dbraw/zinc/18/10/99/563181099.db2.gz GUXZSZAPDLNKGB-LIVBEALHSA-N 1 0 441.524 4.041 1 0 IIAFRO FCCOCCOCCOc1ccc(C[NH+]2CCC3(CC2)OCc2ccccc23)cc1 ZINC000095601171 563192727 /nfs/dbraw/zinc/19/27/27/563192727.db2.gz VRLIFJLQHNRIAQ-UHFFFAOYSA-N 1 0 429.532 4.090 1 0 IIAFRO COc1ccc2c(c1)[nH]c1c2C2(CC[NH+](CC3CC3)CC2)CN(Cc2ccccc2)[C@H]1CO ZINC000095865114 563194532 /nfs/dbraw/zinc/19/45/32/563194532.db2.gz XSPPGFNEVWHKHO-VWLOTQADSA-N 1 0 445.607 4.469 1 0 IIAFRO Cc1cccc(-c2ccc([C@H]3[C@H](CO)[N@@H+]4CCCCN(Cc5ccncc5)C[C@@H]34)cc2)c1 ZINC000095874428 563194738 /nfs/dbraw/zinc/19/47/38/563194738.db2.gz BDBWBOOYTAQCOQ-HZFUHODCSA-N 1 0 427.592 4.482 1 0 IIAFRO Cc1cccc(-c2ccc([C@H]3[C@H](CO)[N@@H+]4CCCCN(Cc5cccnc5)C[C@@H]34)cc2)c1 ZINC000095873906 563194777 /nfs/dbraw/zinc/19/47/77/563194777.db2.gz CGMZDTLHIXRJMO-HZFUHODCSA-N 1 0 427.592 4.482 1 0 IIAFRO CCCCc1ccc2c(c1)[C@@H]([NH2+]C[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(C)=O)CCC2 ZINC000096282245 563197106 /nfs/dbraw/zinc/19/71/06/563197106.db2.gz YQVNVNMGLLGOAI-KKUQBAQOSA-N 1 0 444.566 4.383 1 0 IIAFRO Cc1cc(N2CC[C@@H]([N@H+]3CCC[C@@H]3C)C2)ccc1NC(=O)c1ccc(N2CCOCC2)cc1 ZINC000096929275 563198567 /nfs/dbraw/zinc/19/85/67/563198567.db2.gz DRSXSVOVNDYZLU-SQJMNOBHSA-N 1 0 448.611 4.147 1 0 IIAFRO