smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[NH2+]CC[C@@H](Oc1ccc(I)cc1C)c1ccccc1 ZINC000006070139 204162794 /nfs/dbraw/zinc/16/27/94/204162794.db2.gz QECBYSWGSWJZPS-QGZVFWFLSA-N 1 0 381.257 4.329 10 0 GIAERO C[NH+](C)CCC(=O)O[C@@H]1CCCC[C@H]1[S@](=O)Cc1ccc(C(C)(C)C)cc1 ZINC000005460676 204133644 /nfs/dbraw/zinc/13/36/44/204133644.db2.gz FERTWUYSQUEBRR-DVHCVUMVSA-N 1 0 393.593 4.039 10 0 GIAERO COc1cccc(C[NH2+]CC[C@@H]2CCC(=O)N2CCc2cccc(Cl)c2)c1 ZINC000011909870 204361216 /nfs/dbraw/zinc/36/12/16/204361216.db2.gz OAVFYHSQYIHZHG-FQEVSTJZSA-N 1 0 386.923 4.062 10 0 GIAERO CCNC(=O)C1CC[NH+](Cc2cc3ccccc3n2Cc2cccc(C)c2)CC1 ZINC000064593984 205191776 /nfs/dbraw/zinc/19/17/76/205191776.db2.gz RAYIELQQGPBPTK-UHFFFAOYSA-N 1 0 389.543 4.346 10 0 GIAERO COc1cc(/C=C/C(=O)Nc2ccccc2CC[C@@H]2CCCC[N@@H+]2C)ccc1O ZINC000077303355 205359888 /nfs/dbraw/zinc/35/98/88/205359888.db2.gz MHMCLOWOLMUORZ-RNTFSAEZSA-N 1 0 394.515 4.470 10 0 in-vitro GIAERO CC(C)(C)OC(=O)N[C@H]1CC[NH2+][C@H](c2cc(Br)ccc2Cl)C1 ZINC000675055021 570375308 /nfs/dbraw/zinc/37/53/08/570375308.db2.gz PMSALYWXGVFRLM-FZMZJTMJSA-N 1 0 389.721 4.420 10 0 GIAERO CC(C)=CCC[NH+]1CCC(NC(=O)[C@](O)(c2ccccc2)C2CCCC2)CC1 ZINC000000840134 203858658 /nfs/dbraw/zinc/85/86/58/203858658.db2.gz YECZUVJTDYORCB-DEOSSOPVSA-N 1 0 384.564 4.001 10 0 in-vitro GIAERO COc1ccc([C@@H](CNC(=O)Cc2ccc(-c3ccccc3)cc2)[NH+](C)C)cc1 ZINC000003504415 204009704 /nfs/dbraw/zinc/00/97/04/204009704.db2.gz AJKPLWBCFKHPAD-XMMPIXPASA-N 1 0 388.511 4.324 10 0 GIAERO O=C(c1ccc2c(Cl)c3c(nc2c1)CCC3)N1CC[NH+](C2CCCCC2)CC1 ZINC000005035087 204106365 /nfs/dbraw/zinc/10/63/65/204106365.db2.gz CMYOPFFZCQCHAP-UHFFFAOYSA-N 1 0 397.950 4.467 10 0 GIAERO Cc1c(CN2CC[C@]3(C2)CCC[N@@H+](Cc2ccc(C(C)C)cc2)C3)cnn1C ZINC000011933059 204362670 /nfs/dbraw/zinc/36/26/70/204362670.db2.gz IJGLKYMUSHEZNG-XMMPIXPASA-N 1 0 380.580 4.340 10 0 GIAERO COc1cccc(C(=O)[C@H]2CCC[N@H+](Cc3ccc4cccc(OC)c4n3)C2)c1 ZINC000011938433 204364479 /nfs/dbraw/zinc/36/44/79/204364479.db2.gz LQKDLUCAWZDYBT-IBGZPJMESA-N 1 0 390.483 4.347 10 0 GIAERO OC[C@@]1(Cc2ccc(F)cc2F)CCC[N@H+](Cc2c[nH]nc2-c2ccccc2)C1 ZINC000011936211 204364522 /nfs/dbraw/zinc/36/45/22/204364522.db2.gz LMOUBCXGSYCZEA-HSZRJFAPSA-N 1 0 397.469 4.172 10 0 GIAERO CC(C)c1ccc(CN2CCC[C@]3(CC[N@H+](Cc4cccnc4)C3)C2=O)cc1 ZINC000012307651 204394149 /nfs/dbraw/zinc/39/41/49/204394149.db2.gz RHFLZPXLTUNCHC-XMMPIXPASA-N 1 0 377.532 4.220 10 0 GIAERO COc1ccc(-n2cc(C[NH2+]Cc3ccncc3)c(-c3cccc(F)c3)n2)cc1 ZINC000015072302 204560505 /nfs/dbraw/zinc/56/05/05/204560505.db2.gz ALJKIXQDCMAYHC-UHFFFAOYSA-N 1 0 388.446 4.372 10 0 GIAERO [NH3+]CCN(Cc1ccc(Cl)c(Cl)c1)c1ccc(Br)cn1 ZINC000036382087 205014995 /nfs/dbraw/zinc/01/49/95/205014995.db2.gz YWEQDJUQAIRHCK-UHFFFAOYSA-N 1 0 375.097 4.116 10 0 GIAERO Cc1ncnc(N2CCC([C@@H]3CC[N@H+](Cc4ccc(Cl)cc4)C3)CC2)c1C ZINC000072122414 205307643 /nfs/dbraw/zinc/30/76/43/205307643.db2.gz PNNLMZRSRUGZKQ-HXUWFJFHSA-N 1 0 384.955 4.485 10 0 GIAERO CC(C)C(=O)Oc1ccc(CC[N@H+](C)Cc2ccccc2)cc1OC(=O)C(C)C ZINC000082048344 205384860 /nfs/dbraw/zinc/38/48/60/205384860.db2.gz PWJUPVNWZQXYEY-UHFFFAOYSA-N 1 0 397.515 4.484 10 0 GIAERO CC(C)(C)OC(=O)N1CCC2(C[C@H]([NH3+])c3ccc(Br)cc32)CC1 ZINC000091302706 205411227 /nfs/dbraw/zinc/41/12/27/205411227.db2.gz CVOFRTGLRWKBGB-HNNXBMFYSA-N 1 0 381.314 4.121 10 0 GIAERO c1ccc2cc(C[N@H+]3CCOc4ccc(CN5CCOCC5)cc4C3)ccc2c1 ZINC000012167762 221161959 /nfs/dbraw/zinc/16/19/59/221161959.db2.gz FMMSTRFBQNWMLX-UHFFFAOYSA-N 1 0 388.511 4.067 10 0 GIAERO Cc1cc2nc(N3CCC([NH2+]Cc4cc(C(C)C)no4)CC3)nc(C)c2cc1C ZINC000082039424 136173386 /nfs/dbraw/zinc/17/33/86/136173386.db2.gz ZXMRWXJULYLVCS-UHFFFAOYSA-N 1 0 393.535 4.425 10 0 GIAERO Cc1ccc2nc(-c3ccc(NC(=O)C[NH2+]Cc4ccncc4)cc3)sc2c1 ZINC000020407810 570254648 /nfs/dbraw/zinc/25/46/48/570254648.db2.gz YKHBVLPEKZGETE-UHFFFAOYSA-N 1 0 388.496 4.395 10 0 GIAERO Cc1cc2[nH]c(C(=O)N[C@H](C)c3cccnc3)c(C[NH+]3CCCCC3)c2s1 ZINC000096363785 570936655 /nfs/dbraw/zinc/93/66/55/570936655.db2.gz GWLLKSCIXISZEJ-OAHLLOKOSA-N 1 0 382.533 4.410 10 0 GIAERO [NH2+]=C1N[C@H](c2ccc(NC(=O)CCCc3c[nH]c4ccccc34)cc2)CS1 ZINC000033895271 203837244 /nfs/dbraw/zinc/83/72/44/203837244.db2.gz LDBRTKUVBPJCHD-IBGZPJMESA-N 1 0 378.501 4.232 10 0 GIAERO CC[C@@H]1CCCC[N@@H+]1CCCNC(=O)c1cc2c(s1)c1ccccc1[nH]c2=O ZINC000006753463 204200416 /nfs/dbraw/zinc/20/04/16/204200416.db2.gz YJHFYSCAKLZBGA-OAHLLOKOSA-N 1 0 397.544 4.127 10 0 GIAERO Cc1c[nH]c(CC[NH2+]Cc2cn(-c3ccc(C)cc3)nc2-c2ccc(F)cc2)n1 ZINC000011663411 204349902 /nfs/dbraw/zinc/34/99/02/204349902.db2.gz HYNDEBBGYDBODO-UHFFFAOYSA-N 1 0 389.478 4.351 10 0 GIAERO COc1cccc(-c2cccc(NC(=O)C3CC[NH+](C[C@H]4CCOC4)CC3)c2)c1 ZINC000011704611 204350487 /nfs/dbraw/zinc/35/04/87/204350487.db2.gz NHSLDEONSTXERS-GOSISDBHSA-N 1 0 394.515 4.049 10 0 GIAERO C[C@@H](C1CCN(Cc2nc(Cc3ccccc3Cl)no2)CC1)[NH+]1CCCC1 ZINC000012030075 204367608 /nfs/dbraw/zinc/36/76/08/204367608.db2.gz FAMFPYTZTGPXAJ-INIZCTEOSA-N 1 0 388.943 4.010 10 0 GIAERO COc1ccc(CN2CC[C@@]3(C2)CCC[N@H+](Cc2ccc(F)cc2)C3)cc1O ZINC000039380141 205041105 /nfs/dbraw/zinc/04/11/05/205041105.db2.gz VIUFEUMEMZKMHE-QHCPKHFHSA-N 1 0 384.495 4.028 10 0 GIAERO C[C@@H](CNC(=O)C[N@@H+]1CC[C@H](c2ccccc2)C1)c1nc2ccccc2s1 ZINC000050963143 205131615 /nfs/dbraw/zinc/13/16/15/205131615.db2.gz BMFDSTYQPNLEHW-WMZOPIPTSA-N 1 0 379.529 4.006 10 0 GIAERO Cc1ccc(C[NH+]2CCC3(CCC(=O)N(Cc4ccccn4)C3)CC2)c(C)c1 ZINC000091794420 205425454 /nfs/dbraw/zinc/42/54/54/205425454.db2.gz ZBICRNBVPGSNKD-UHFFFAOYSA-N 1 0 377.532 4.103 10 0 GIAERO Cc1c(C(=O)NCCC2=CCCCC2)c(C(F)(F)F)nn1C1CC[NH+](C)CC1 ZINC000049362687 206208569 /nfs/dbraw/zinc/20/85/69/206208569.db2.gz NUVFWGTUEBQVDI-UHFFFAOYSA-N 1 0 398.473 4.097 10 0 GIAERO COc1ccc(C[NH2+][C@H]2CCCc3c2cnn3-c2ccc(C)c(C)c2)cc1O ZINC000012050419 221144979 /nfs/dbraw/zinc/14/49/79/221144979.db2.gz DZEKLXFWYLBQMG-FQEVSTJZSA-N 1 0 377.488 4.371 10 0 GIAERO O=C(c1cc2c(s1)C[N@@H+](C1CCCC1)C2)N1CCN(c2ccccc2F)CC1 ZINC000065239077 136160966 /nfs/dbraw/zinc/16/09/66/136160966.db2.gz KDWOQFVAEIXJPY-UHFFFAOYSA-N 1 0 399.535 4.108 10 0 GIAERO CC(C)c1cc(N2CCC(C[NH3+])CC2)nc(-c2ccc(C(F)(F)F)cc2)n1 ZINC000073684626 519833175 /nfs/dbraw/zinc/83/31/75/519833175.db2.gz AZJYLVSTRCBMTD-UHFFFAOYSA-N 1 0 378.442 4.461 10 0 GIAERO Clc1cccc(-c2nc(NCC3CC[NH2+]CC3)cc(-c3ccccn3)n2)c1 ZINC000073684361 526972253 /nfs/dbraw/zinc/97/22/53/526972253.db2.gz YJTVNBWGVSUSDH-UHFFFAOYSA-N 1 0 379.895 4.271 10 0 GIAERO FC(F)(F)c1ccc(-c2nc(NC3CC[NH2+]CC3)cc(-c3cccnc3)n2)cc1 ZINC000073662964 527680876 /nfs/dbraw/zinc/68/08/76/527680876.db2.gz VEPDPFYGVGXFGW-UHFFFAOYSA-N 1 0 399.420 4.388 10 0 GIAERO FC(F)(F)c1ccc(-c2nc(NC3CC[NH2+]CC3)cc(-c3ccncc3)n2)cc1 ZINC000073662963 527681353 /nfs/dbraw/zinc/68/13/53/527681353.db2.gz DJMOUSGIZPPYSS-UHFFFAOYSA-N 1 0 399.420 4.388 10 0 GIAERO O=C(c1cccnc1)[C@H]1CCC[N@H+](Cc2c[nH]nc2-c2cc3ccccc3o2)C1 ZINC000019795033 570219837 /nfs/dbraw/zinc/21/98/37/570219837.db2.gz YINPYOQPSVPFLP-SFHVURJKSA-N 1 0 386.455 4.313 10 0 GIAERO CC(C)(C)[NH2+]CC(=O)c1cc(OC(=O)C(C)(C)C)cc(OC(=O)C(C)(C)C)c1 ZINC000022053558 570303256 /nfs/dbraw/zinc/30/32/56/570303256.db2.gz HRINFNKKEFUVBP-UHFFFAOYSA-N 1 0 391.508 4.160 10 0 in-vitro GIAERO CCC[C@@]1([NH+]2CCN(CC(C)C)CC2)CCCN(C(=O)OC(C)(C)C)CC1 ZINC000725265443 570322812 /nfs/dbraw/zinc/32/28/12/570322812.db2.gz DJLFFZAUJHCFPJ-JOCHJYFZSA-N 1 0 381.605 4.220 10 0 GIAERO Cc1cccc([C@@H]2C[C@@H](C(=O)NCC3CC3)C[N@H+](Cc3ccc(F)cc3)C2)c1 ZINC000034733569 570325819 /nfs/dbraw/zinc/32/58/19/570325819.db2.gz BNWPUEGLJISHOA-FGZHOGPDSA-N 1 0 380.507 4.266 10 0 GIAERO CC(C)[N@H+](C)C[C@@H](CO)NC(c1ccccc1)(c1ccccc1)c1ccccc1 ZINC000536955392 570470120 /nfs/dbraw/zinc/47/01/20/570470120.db2.gz XKMSLKAOFNUCLV-VWLOTQADSA-N 1 0 388.555 4.269 10 0 GIAERO COc1ccc(C)cc1NC(=O)N1CCC[C@H]([N@H+](C)CCc2ccccc2)C1 ZINC000012463627 570671237 /nfs/dbraw/zinc/67/12/37/570671237.db2.gz IXFLEOVCGMLEFO-FQEVSTJZSA-N 1 0 381.520 4.174 10 0 GIAERO O[C@@H](C[NH2+]CCc1ccc(C(F)(F)F)cc1)COc1cccc2ccccc21 ZINC000003360605 204002023 /nfs/dbraw/zinc/00/20/23/204002023.db2.gz YZGTUSIIFSUYJX-IBGZPJMESA-N 1 0 389.417 4.431 10 0 GIAERO C[NH+](C)CCC(=O)O[C@@H]1CCCC[C@@H]1[S@](=O)Cc1ccc(C(C)(C)C)cc1 ZINC000005460686 204132806 /nfs/dbraw/zinc/13/28/06/204132806.db2.gz FERTWUYSQUEBRR-JVAFGIKQSA-N 1 0 393.593 4.039 10 0 GIAERO CC(C)CC(=O)Nc1ccnn1C1CC[NH+](Cc2ccc3ccccc3n2)CC1 ZINC000011936850 204364975 /nfs/dbraw/zinc/36/49/75/204364975.db2.gz VJNWSDHQDFGPMO-UHFFFAOYSA-N 1 0 391.519 4.253 10 0 GIAERO Cc1sc2nc(-c3cccnc3)nc(NC3CC[NH+](C4CC4)CC3)c2c1C ZINC000014199291 204528093 /nfs/dbraw/zinc/52/80/93/204528093.db2.gz HDIKLUOEIQGYFU-UHFFFAOYSA-N 1 0 379.533 4.409 10 0 GIAERO Cc1ccsc1CN(CC(C)C)C(=O)C1CC[NH+](Cc2cccn2C)CC1 ZINC000055099962 205144057 /nfs/dbraw/zinc/14/40/57/205144057.db2.gz SBYPFFFZNGOVAR-UHFFFAOYSA-N 1 0 387.593 4.292 10 0 GIAERO Fc1ccccc1-n1ncc2c1CCC[C@@H]2[NH2+]Cc1ccc2nsnc2c1 ZINC000055182874 205145839 /nfs/dbraw/zinc/14/58/39/205145839.db2.gz VZSZKFJHFPGAER-INIZCTEOSA-N 1 0 379.464 4.183 10 0 GIAERO C[C@H](CN1CCc2onc(-c3ccc(C(F)(F)F)cc3)c2C1)[NH+]1CCCC1 ZINC000067878264 205265713 /nfs/dbraw/zinc/26/57/13/205265713.db2.gz IWGNEBVCGRTBLZ-CQSZACIVSA-N 1 0 379.426 4.203 10 0 GIAERO COc1ccc([C@@H]2C[C@H]3CN(Cc4cccc(Cl)c4)C(=O)[C@]34CCC[N@H+]24)cc1 ZINC000015074955 205356511 /nfs/dbraw/zinc/35/65/11/205356511.db2.gz KEIMASVQOHXNME-HARLFGEKSA-N 1 0 396.918 4.287 10 0 GIAERO CCCn1cc(-c2ccncc2)cc1C(=O)N1CCC([NH+]2CCCCC2)CC1 ZINC000075509003 205356662 /nfs/dbraw/zinc/35/66/62/205356662.db2.gz RIYDCGMUBINVRP-UHFFFAOYSA-N 1 0 380.536 4.051 10 0 GIAERO CC[NH+](CC)CCCNC(=O)Cn1cc(-c2ccccc2)c(-c2ccccc2)n1 ZINC000095931893 205503759 /nfs/dbraw/zinc/50/37/59/205503759.db2.gz UWJUHFHWSSBDTB-UHFFFAOYSA-N 1 0 390.531 4.065 10 0 GIAERO CN1CC[NH+](CC[C@H](Cc2ccccc2Cl)[C@@H]2CCOC(C)(C)C2)CC1 ZINC000027579233 206015584 /nfs/dbraw/zinc/01/55/84/206015584.db2.gz RBAQEFQJTOICJY-UYAOXDASSA-N 1 0 378.988 4.341 10 0 GIAERO Cc1cc(C)cc(N2CCC([N@@H+]3CCC[C@H](CCC(=O)NC4CC4)C3)CC2)c1 ZINC000039442733 206193707 /nfs/dbraw/zinc/19/37/07/206193707.db2.gz WZKRIOSFTWTKRG-HXUWFJFHSA-N 1 0 383.580 4.043 10 0 GIAERO COC(=O)c1ccc(C[N@@H+]2CC[C@]3(C2)CCCN(Cc2ccccc2F)C3)cc1 ZINC000055252505 206210497 /nfs/dbraw/zinc/21/04/97/206210497.db2.gz LUQDHILYRBXXNN-XMMPIXPASA-N 1 0 396.506 4.100 10 0 GIAERO COc1cccc([C@H]2C[N@H+](Cc3ccco3)C[C@H]2CN(CC(C)C)C(C)=O)c1 ZINC000034740278 570327175 /nfs/dbraw/zinc/32/71/75/570327175.db2.gz JAWLKVGQWHPKTF-NZQKXSOJSA-N 1 0 384.520 4.008 10 0 GIAERO CC(C)Cn1ccc([C@H]2[NH2+]CC23CCN(C(=O)OCc2ccccc2)CC3)c1 ZINC000536957887 570470559 /nfs/dbraw/zinc/47/05/59/570470559.db2.gz FDSMVAYBOLCGMI-OAQYLSRUSA-N 1 0 381.520 4.207 10 0 GIAERO CCn1c2ccccc2n([C@H]2CC[N@H+](CC3CCCCCCC3)C[C@@H]2CO)c1=O ZINC000003982115 570614267 /nfs/dbraw/zinc/61/42/67/570614267.db2.gz MBGVUMXBUGIIBQ-RTWAWAEBSA-N 1 0 399.579 4.039 10 0 GIAERO COc1cc2c(cc1OC)[C@@H](O)[C@H](CC1CC[NH+](Cc3ccccc3)CC1)C2 ZINC000003814291 204020003 /nfs/dbraw/zinc/02/00/03/204020003.db2.gz UGTUAFCYSWJIHS-YKSBVNFPSA-N 1 0 381.516 4.212 10 0 in-vitro GIAERO CC(C)CC[C@]1(C2CC[NH+](Cc3cc4ccccc4s3)CC2)NC(=O)NC1=O ZINC000011789102 204353170 /nfs/dbraw/zinc/35/31/70/204353170.db2.gz FVHDAIIAFRKQBA-JOCHJYFZSA-N 1 0 399.560 4.128 10 0 GIAERO COc1cccc(C[NH2+]CC[C@H]2CCC(=O)N2CCc2cccc(Cl)c2)c1 ZINC000011909871 204360718 /nfs/dbraw/zinc/36/07/18/204360718.db2.gz OAVFYHSQYIHZHG-HXUWFJFHSA-N 1 0 386.923 4.062 10 0 GIAERO CC1=C[C@@H](C[NH2+]C2CCOCC2)[C@H](C(C)C)C[C@H]1Cc1nc2cc[nH]cc-2n1 ZINC000072320835 205031370 /nfs/dbraw/zinc/03/13/70/205031370.db2.gz HFZCQAOEFUVQCN-BJLQDIEVSA-N 1 0 382.552 4.124 10 0 GIAERO Cc1c([C@H](C)[NH2+]Cc2ccc3nsnc3c2)cnn1-c1ccc(F)cc1F ZINC000055060560 205141184 /nfs/dbraw/zinc/14/11/84/205141184.db2.gz NFSXTXLZNLNPFQ-NSHDSACASA-N 1 0 385.443 4.314 10 0 GIAERO CCOc1ccc([C@H]([NH3+])c2cc(I)ccc2Cl)cc1 ZINC000504808029 528608053 /nfs/dbraw/zinc/60/80/53/528608053.db2.gz DVGLQNOLBOIIBW-HNNXBMFYSA-N 1 0 387.648 4.391 10 0 GIAERO CCCCNc1ncc2c(-c3ccc(F)cc3)nn(C[C@H]3CC[C@H]([NH3+])CC3)c2n1 ZINC000101508966 570283827 /nfs/dbraw/zinc/28/38/27/570283827.db2.gz OGEBRHQLRGFBNV-RHNCMZPLSA-N 1 0 396.514 4.362 10 0 GIAERO C[C@H]([NH2+]CC[C@H](CO)[C@H]1CCN(C(=O)OC(C)(C)C)C[C@H]1C)c1ccccc1 ZINC000725267175 570325380 /nfs/dbraw/zinc/32/53/80/570325380.db2.gz UIIKLRGOZOJZOR-JYRKZWEQSA-N 1 0 390.568 4.229 10 0 GIAERO CC(=O)c1cc(CN2CC[C@]3(C2)CCC[N@H+](CCc2ccccc2)C3)cs1 ZINC000015069621 570723847 /nfs/dbraw/zinc/72/38/47/570723847.db2.gz AXANSTYBHYPOFG-HSZRJFAPSA-N 1 0 382.573 4.481 10 0 GIAERO Cc1cc2[nH]c(C(=O)N[C@@H](C)c3cccnc3)c(C[NH+]3CCCCC3)c2s1 ZINC000096363784 570936753 /nfs/dbraw/zinc/93/67/53/570936753.db2.gz GWLLKSCIXISZEJ-HNNXBMFYSA-N 1 0 382.533 4.410 10 0 GIAERO Nc1ccccc1[NH+]=c1ccn(CCCC2(c3ccc(F)cc3)OCCO2)cc1 ZINC000504395263 231315424 /nfs/dbraw/zinc/31/54/24/231315424.db2.gz ZIKZHVLXGMJEEK-UHFFFAOYSA-N 1 0 393.462 4.122 10 0 GIAERO COc1ccc(NC(=O)NC2C[C@H]3CCC[C@@H](C2)[N@H+]3Cc2ccccc2)cc1 ZINC000004882272 204085934 /nfs/dbraw/zinc/08/59/34/204085934.db2.gz RSOYDOJRPXGYNE-SEJPIABJSA-N 1 0 379.504 4.402 10 0 GIAERO O=C(Nc1cccc(N2CC[NH2+]CC2)c1)OCC1c2ccccc2-c2ccccc21 ZINC000008699824 204282874 /nfs/dbraw/zinc/28/28/74/204282874.db2.gz RSOBAHLXWMXMJJ-UHFFFAOYSA-N 1 0 399.494 4.457 10 0 GIAERO Cc1c([C@@H](C)[NH2+]C2CCN(Cc3ccccn3)CC2)cnn1-c1cccc(F)c1 ZINC000011662619 204349174 /nfs/dbraw/zinc/34/91/74/204349174.db2.gz YPUQFXAJHDPBNL-QGZVFWFLSA-N 1 0 393.510 4.030 10 0 GIAERO CCOc1ccc2nc(C[N@@H+]3CCC[C@@H](CCC(=O)N4CCCC4)C3)ccc2c1 ZINC000011753608 204352170 /nfs/dbraw/zinc/35/21/70/204352170.db2.gz RXYMAYUGWFKFDA-IBGZPJMESA-N 1 0 395.547 4.248 10 0 GIAERO CCOc1cc([C@@H]2C[C@H]3CN(c4ccccc4)C(=O)[C@]34CCC[N@H+]24)ccc1OC ZINC000011873671 204358748 /nfs/dbraw/zinc/35/87/48/204358748.db2.gz RKBQSFOVBVHUDH-WXVUKLJWSA-N 1 0 392.499 4.036 10 0 GIAERO OC1(Cc2cc(-c3ccccc3)no2)CC[NH+](Cc2ccc3ccccc3n2)CC1 ZINC000011937706 204365030 /nfs/dbraw/zinc/36/50/30/204365030.db2.gz HSSOWINFEPJIOX-UHFFFAOYSA-N 1 0 399.494 4.459 10 0 GIAERO COc1cccc(C(=O)[C@@H]2CCC[N@H+](Cc3ccc4cccc(OC)c4n3)C2)c1 ZINC000011938432 204365157 /nfs/dbraw/zinc/36/51/57/204365157.db2.gz LQKDLUCAWZDYBT-LJQANCHMSA-N 1 0 390.483 4.347 10 0 GIAERO Fc1ccc(N2CCC([NH2+][C@H]3CCCc4c3cnn4-c3ccccn3)CC2)cc1 ZINC000012307726 204394073 /nfs/dbraw/zinc/39/40/73/204394073.db2.gz HQLPTMREDKXBOT-NRFANRHFSA-N 1 0 391.494 4.042 10 0 GIAERO Cc1ccccc1N1CCC([N@@H+]2CCC[C@](CO)(Cc3ccc(F)cc3)C2)CC1 ZINC000015067353 204558269 /nfs/dbraw/zinc/55/82/69/204558269.db2.gz NTVDPEJNPZMQAX-VWLOTQADSA-N 1 0 396.550 4.420 10 0 GIAERO [NH3+]C1(Cc2ccc(Cl)cc2Cl)CCN(c2ccnc3[nH]ccc32)CC1 ZINC000089223197 136175478 /nfs/dbraw/zinc/17/54/78/136175478.db2.gz RJFQLIQZVYQYLR-UHFFFAOYSA-N 1 0 375.303 4.410 10 0 GIAERO CC[NH+]1CCN(c2cc(NC(=O)c3ccc(C(C)(C)C)cc3)c(N)cc2C)CC1 ZINC000226329790 136192582 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GIAERO O=C(CCC[NH+]1Cc2ccccc2C1)N1CCC[C@@H](Nc2ccc(F)cc2)C1 ZINC000012758067 571007392 /nfs/dbraw/zinc/00/73/92/571007392.db2.gz XQXNZSUHSNDDHE-JOCHJYFZSA-N 1 0 381.495 4.025 10 0 GIAERO O=C(N[C@@H]1C[NH+]2CCC1CC2)c1cc(-c2ccc(Cl)cc2)nc2ccccc21 ZINC000004659674 204060311 /nfs/dbraw/zinc/06/03/11/204060311.db2.gz TVTPULQQHMVCMT-JOCHJYFZSA-N 1 0 391.902 4.379 10 0 GIAERO O=C1CC[C@@H]2C[N@H+](Cc3cc4ccccc4s3)CC[C@@H]2N1Cc1cccnc1 ZINC000011787042 204352546 /nfs/dbraw/zinc/35/25/46/204352546.db2.gz RGWAENZILFFJEU-CTNGQTDRSA-N 1 0 391.540 4.309 10 0 GIAERO CC(=O)Nc1ccc2nc(C[N@@H+]3CCC[C@H](Nc4ccc(F)cc4)C3)ccc2c1 ZINC000012308187 204392371 /nfs/dbraw/zinc/39/23/71/204392371.db2.gz UUOQGHKWRJCPIK-NRFANRHFSA-N 1 0 392.478 4.409 10 0 GIAERO Cc1ccc(CNC(=O)CC[C@@H]2CCC[N@H+](Cc3cccc4cccnc43)C2)o1 ZINC000012315669 204396246 /nfs/dbraw/zinc/39/62/46/204396246.db2.gz IRUNKAFOIOTZLV-IBGZPJMESA-N 1 0 391.515 4.445 10 0 GIAERO CC[NH+](CC)CCOC(=O)c1nc(-c2ccccc2)sc1Br ZINC000039121859 205041037 /nfs/dbraw/zinc/04/10/37/205041037.db2.gz PEJNKOOYPVMGQO-UHFFFAOYSA-N 1 0 383.311 4.071 10 0 GIAERO COc1cccc(C[N@@H+]2C[C@H](CN(CC(C)C)C(C)=O)[C@@H](c3ccccc3)C2)c1 ZINC000037523688 205026733 /nfs/dbraw/zinc/02/67/33/205026733.db2.gz RUWHVEQUEWWGAJ-ILBGXUMGSA-N 1 0 394.559 4.415 10 0 GIAERO CCC(=O)N(c1ccc(C)cc1)C1CC[NH+](Cc2cc(OC)cc(OC)c2)CC1 ZINC000037560035 205028990 /nfs/dbraw/zinc/02/89/90/205028990.db2.gz MIXDAUDCHMZVOK-UHFFFAOYSA-N 1 0 396.531 4.420 10 0 GIAERO FC(F)(F)c1ccc(-c2nccn2C2CC[NH+](C3CCOCC3)CC2)cc1 ZINC000077555183 205365575 /nfs/dbraw/zinc/36/55/75/205365575.db2.gz VNIQPVZWQPUNNU-UHFFFAOYSA-N 1 0 379.426 4.385 10 0 GIAERO CN1CC[NH+](CC[C@H](Cc2ccccc2Cl)[C@H]2CCOC(C)(C)C2)CC1 ZINC000027579242 206015379 /nfs/dbraw/zinc/01/53/79/206015379.db2.gz RBAQEFQJTOICJY-QUCCMNQESA-N 1 0 378.988 4.341 10 0 GIAERO CCn1ccnc1[C@H]1OCCC[C@@H]1[NH2+]Cc1ccc(Oc2cccnc2)c(C)c1 ZINC000190426454 206211306 /nfs/dbraw/zinc/21/13/06/206211306.db2.gz UUHRADHWHAFNOH-UNMCSNQZSA-N 1 0 392.503 4.409 10 0 GIAERO CC[N@@H+]1C[C@@H](c2ccccc2)CC2(CCN(c3ncnc4[nH]ccc43)CC2)C1 ZINC000091952101 136177335 /nfs/dbraw/zinc/17/73/35/136177335.db2.gz AEXZHIXCOCOHJH-IBGZPJMESA-N 1 0 375.520 4.054 10 0 GIAERO COc1ccc(CC2(CO)CC[NH+](Cc3cccc4cnccc43)CC2)cc1 ZINC000023505814 221599744 /nfs/dbraw/zinc/59/97/44/221599744.db2.gz DQIUODFKMMUMNN-UHFFFAOYSA-N 1 0 376.500 4.061 10 0 GIAERO [NH3+]C1CCN(c2cc(-c3cccnc3)nc(-c3ccc(C(F)(F)F)cc3)n2)CC1 ZINC000073663202 527143577 /nfs/dbraw/zinc/14/35/77/527143577.db2.gz XTGIUANLRWKIRX-UHFFFAOYSA-N 1 0 399.420 4.152 10 0 GIAERO CC1(C)CC(NC(=S)N(C[C@H]2CCCO2)C[C@H]2CC=CCC2)CC(C)(C)[NH2+]1 ZINC000020568245 570268599 /nfs/dbraw/zinc/26/85/99/570268599.db2.gz HDIDBBLDNKAECC-PKOBYXMFSA-N 1 0 393.641 4.007 10 0 GIAERO OC[C@H](C[NH+]1CCCC1)NC(c1ccccc1)(c1ccccc1)c1ccccc1 ZINC000536952564 570470174 /nfs/dbraw/zinc/47/01/74/570470174.db2.gz FOJAUYLDNUKRJS-VWLOTQADSA-N 1 0 386.539 4.025 10 0 GIAERO O=C1CC[C@@H]2C[N@H+](Cc3ccc4nccnc4c3)CC[C@@H]2N1CC1CCCCC1 ZINC000014988560 570870265 /nfs/dbraw/zinc/87/02/65/570870265.db2.gz DFUVJNILTZEBPU-OFNKIYASSA-N 1 0 392.547 4.023 10 0 GIAERO Cn1cc(C[N@@H+]2CCCC[C@@H]2CO)c(-c2ccc(Oc3ccccc3)cc2)n1 ZINC000012589029 570883307 /nfs/dbraw/zinc/88/33/07/570883307.db2.gz QNJFHKLVLNKAQV-HXUWFJFHSA-N 1 0 377.488 4.226 10 0 GIAERO O[C@H](c1ccccc1)C1CC[NH+](Cc2c[nH]nc2-c2ccc(F)cc2F)CC1 ZINC000011663906 204349200 /nfs/dbraw/zinc/34/92/00/204349200.db2.gz MQTZSRSXOUCATO-JOCHJYFZSA-N 1 0 383.442 4.301 10 0 GIAERO COc1ccc(CN2C[C@@H]3C[C@@H](c4sccc4C)[N@@H+]4CCC[C@@]34C2=O)cc1 ZINC000011844170 204357159 /nfs/dbraw/zinc/35/71/59/204357159.db2.gz KFEBSIBVXGAWHX-JLMWRMLUSA-N 1 0 382.529 4.003 10 0 GIAERO CC[C@@H]1CCCCN1C(=O)c1ccc(OC)c(OC2CC[NH+](C(C)C)CC2)c1 ZINC000011842580 204358271 /nfs/dbraw/zinc/35/82/71/204358271.db2.gz KKTVVBXKZZTMEG-LJQANCHMSA-N 1 0 388.552 4.352 10 0 GIAERO COc1cc(C[N@H+](C[C@H](O)COc2ccc(Cl)cc2)C(C)C)cc(OC)c1 ZINC000036031239 205002855 /nfs/dbraw/zinc/00/28/55/205002855.db2.gz WNMYUIKPBROVCG-SFHVURJKSA-N 1 0 393.911 4.008 10 0 GIAERO COc1cccc(C[N@@H+](Cc2ccc(F)cc2)C[C@@H](O)COCc2ccco2)c1 ZINC000036098524 205004820 /nfs/dbraw/zinc/00/48/20/205004820.db2.gz PGCODZOLZNMTEO-OAQYLSRUSA-N 1 0 399.462 4.007 10 0 GIAERO Cc1cc2nc(N3CCC[N@H+](C/C=C/c4ccco4)CC3)nc(C)c2cc1C ZINC000055109118 205144170 /nfs/dbraw/zinc/14/41/70/205144170.db2.gz PAMXHLQJWSWQKE-QPJJXVBHSA-N 1 0 376.504 4.374 10 0 GIAERO Cc1sc(-c2n[nH]c3ccccc32)nc1-c1ccc(N2CC[NH+](C)CC2)cc1 ZINC000147180534 136193028 /nfs/dbraw/zinc/19/30/28/136193028.db2.gz PDAZNPGDXKTVOE-UHFFFAOYSA-N 1 0 389.528 4.414 10 0 GIAERO Cc1ccccc1N1CCN([C@@H]2CCC[N@H+](C/C=C/c3ccccc3)C2)CC1 ZINC000022914592 136202837 /nfs/dbraw/zinc/20/28/37/136202837.db2.gz UECFVEPKWXGUHI-KGUVVTLUSA-N 1 0 375.560 4.295 10 0 GIAERO Clc1ccc(-c2nc(NC[C@H]3CCC[NH2+]C3)cc(-c3ccncc3)n2)cc1 ZINC000073685003 526935435 /nfs/dbraw/zinc/93/54/35/526935435.db2.gz OTACRVAXFDMLIS-HNNXBMFYSA-N 1 0 379.895 4.271 10 0 GIAERO Clc1ccc(-c2nc(NC[C@H]3CCC[NH2+]C3)cc(-c3cccnc3)n2)cc1 ZINC000073685008 526935892 /nfs/dbraw/zinc/93/58/92/526935892.db2.gz LZAFMLRSKIKRFI-HNNXBMFYSA-N 1 0 379.895 4.271 10 0 GIAERO COc1cccc([C@H](C)NC(=O)C2CC[NH+](Cc3c[nH]c4ccccc34)CC2)c1 ZINC000097937915 570671681 /nfs/dbraw/zinc/67/16/81/570671681.db2.gz QIAJFFIDCFTXIC-KRWDZBQOSA-N 1 0 391.515 4.266 10 0 GIAERO FC(F)(F)c1cccc(N2CCN([C@H]3CCC[N@H+](Cc4ccoc4)C3)CC2)c1 ZINC000019336436 207117404 /nfs/dbraw/zinc/11/74/04/207117404.db2.gz CGBINKYREGUYLM-FQEVSTJZSA-N 1 0 393.453 4.085 10 0 GIAERO Fc1ccc(/C=C/C[N@@H+]2CCC[C@@H](N3CCN(c4ccccc4F)CC3)C2)cc1 ZINC000019838681 207167033 /nfs/dbraw/zinc/16/70/33/207167033.db2.gz IRQDTQXWIWJCKQ-WTCGPSRQSA-N 1 0 397.513 4.265 10 0 GIAERO CCCC[C@H](CC)COC[C@H](O)C[NH2+]Cc1ccc(Br)s1 ZINC000037984890 207246001 /nfs/dbraw/zinc/24/60/01/207246001.db2.gz PUUCSRKECNRFGY-UONOGXRCSA-N 1 0 378.376 4.194 10 0 GIAERO COc1cccc(-c2nn(-c3ccccc3)cc2CN(C)CC[NH+]2CCCC2)c1 ZINC000022853593 207262477 /nfs/dbraw/zinc/26/24/77/207262477.db2.gz AEIKBEOKVFCLFD-UHFFFAOYSA-N 1 0 390.531 4.076 10 0 GIAERO COc1ccc(C(=O)[C@H]2CCC[N@H+](Cc3ccc4ccccc4n3)C2)cc1OC ZINC000012448459 207314090 /nfs/dbraw/zinc/31/40/90/207314090.db2.gz CMPZFRMIOVCDQO-IBGZPJMESA-N 1 0 390.483 4.347 10 0 GIAERO CC(C)(C)OC(=O)N1CCC2(C[C@@H]([NH3+])c3cc(Br)ccc32)CC1 ZINC000091302705 208115223 /nfs/dbraw/zinc/11/52/23/208115223.db2.gz LGXAYSNMSFYWKL-OAHLLOKOSA-N 1 0 381.314 4.121 10 0 GIAERO Clc1cccc(-c2nc(NCC3CC[NH2+]CC3)cc(-c3ccncc3)n2)c1 ZINC000073684353 526972636 /nfs/dbraw/zinc/97/26/36/526972636.db2.gz PJUAIKCRVSNKPM-UHFFFAOYSA-N 1 0 379.895 4.271 10 0 GIAERO [NH3+]CC1CCN(c2cc(-c3ccncc3)nc(-c3ccc(Cl)cc3)n2)CC1 ZINC000073684664 527167668 /nfs/dbraw/zinc/16/76/68/527167668.db2.gz DCWAFMIUIPTBBY-UHFFFAOYSA-N 1 0 379.895 4.034 10 0 GIAERO FC(F)(F)c1ccc(-c2nc(-c3cccnc3)cc(N3CCC[NH2+]CC3)n2)cc1 ZINC000073663429 527681603 /nfs/dbraw/zinc/68/16/03/527681603.db2.gz ZZGFUUVMHYRRAD-UHFFFAOYSA-N 1 0 399.420 4.024 10 0 GIAERO CC(C)(C)OC(=O)N[C@H]1CC[NH2+][C@H](c2cccc(Br)c2Cl)C1 ZINC000675054137 570321458 /nfs/dbraw/zinc/32/14/58/570321458.db2.gz LYDFMSWPQFNKPM-GWCFXTLKSA-N 1 0 389.721 4.420 10 0 GIAERO O=C(NCCC[NH+]1CCC(Cc2ccccc2)CC1)c1cc2ccccn2c1 ZINC000033138739 570448010 /nfs/dbraw/zinc/44/80/10/570448010.db2.gz JAXYYHVRDGPTKQ-UHFFFAOYSA-N 1 0 375.516 4.014 10 0 GIAERO O[C@@H](COCc1ccco1)C[N@H+](Cc1ccsc1)Cc1ccc(F)cc1 ZINC000036031172 570517671 /nfs/dbraw/zinc/51/76/71/570517671.db2.gz OAGYCEBPECVNCK-LJQANCHMSA-N 1 0 375.465 4.060 10 0 GIAERO C[C@H](C[NH+]1CCC2(C[C@@H]2C(=O)NCCc2ccccc2)CC1)c1ccccc1 ZINC000012039898 570600455 /nfs/dbraw/zinc/60/04/55/570600455.db2.gz QZTAZHQLEDAUTJ-NFBKMPQASA-N 1 0 376.544 4.251 10 0 GIAERO C[C@@H](C[NH+]1CCC2(C[C@@H]2C(=O)NCCc2ccccc2)CC1)c1ccccc1 ZINC000012039893 570600470 /nfs/dbraw/zinc/60/04/70/570600470.db2.gz QZTAZHQLEDAUTJ-NZQKXSOJSA-N 1 0 376.544 4.251 10 0 GIAERO CC(C)(C)OC(=O)N[C@H]1CC[NH2+][C@H](c2ccc(Br)c(Cl)c2)C1 ZINC000675055721 570899736 /nfs/dbraw/zinc/89/97/36/570899736.db2.gz XAQCPXVJGQVSCH-FZMZJTMJSA-N 1 0 389.721 4.420 10 0 GIAERO CC(C)[N@H+](C)C[C@H](CO)NC(c1ccccc1)(c1ccccc1)c1ccccc1 ZINC000675058774 570903557 /nfs/dbraw/zinc/90/35/57/570903557.db2.gz XKMSLKAOFNUCLV-RUZDIDTESA-N 1 0 388.555 4.269 10 0 GIAERO O=C([C@@H]1CCc2cc(Cl)c(Cl)cc21)N1CCSC[C@@H]1C[NH+]1CCCC1 ZINC000013890204 206297449 /nfs/dbraw/zinc/29/74/49/206297449.db2.gz RJMVKKVRRJUURW-LSDHHAIUSA-N 1 0 399.387 4.063 10 0 GIAERO COc1ccc(C[N@@H+]2CCC[C@H](CCC(=O)N3CCCC3)C2)c2ccccc12 ZINC000020513516 207198478 /nfs/dbraw/zinc/19/84/78/207198478.db2.gz LCHJIDPWPNSNNN-LJQANCHMSA-N 1 0 380.532 4.463 10 0 GIAERO CCc1onc(C)c1[C@@H]1CCC[N@@H+]1Cc1c[nH]nc1-c1ccc(OC)c(OC)c1 ZINC000021720791 207236574 /nfs/dbraw/zinc/23/65/74/207236574.db2.gz VCXJJYFMMGTJOE-KRWDZBQOSA-N 1 0 396.491 4.290 10 0 GIAERO Cc1nc(C)c(C[N@@H+]2CCOC[C@H](Oc3ccc(C(F)(F)F)cc3)C2)s1 ZINC000096296476 209012887 /nfs/dbraw/zinc/01/28/87/209012887.db2.gz KMXXBWRVOGEWTK-MRXNPFEDSA-N 1 0 386.439 4.059 10 0 GIAERO CCCc1cc(N2CCC(C[NH3+])CC2)nc(-c2ccc(C(F)(F)F)cc2)n1 ZINC000073684628 521368291 /nfs/dbraw/zinc/36/82/91/521368291.db2.gz WHHLNWRGHOZIGA-UHFFFAOYSA-N 1 0 378.442 4.290 10 0 GIAERO CCc1nc(-c2ccc(C(F)(F)F)cc2)nc(NCC2CC[NH2+]CC2)c1C ZINC000073684402 522144579 /nfs/dbraw/zinc/14/45/79/522144579.db2.gz LSTSQBXBRJHCCZ-UHFFFAOYSA-N 1 0 378.442 4.445 10 0 GIAERO [NH3+]CC1CCN(c2cc(-c3ccncc3)nc(-c3cccc(Cl)c3)n2)CC1 ZINC000073684590 527167803 /nfs/dbraw/zinc/16/78/03/527167803.db2.gz UYQXJSSDYAROME-UHFFFAOYSA-N 1 0 379.895 4.034 10 0 GIAERO c1[nH]nc(C2CCCCC2)c1C[N@@H+]1CCC[C@@H](Nc2ccc3c(c2)OCO3)C1 ZINC000012317872 570306532 /nfs/dbraw/zinc/30/65/32/570306532.db2.gz IUMGNUPJEAGLGD-LJQANCHMSA-N 1 0 382.508 4.263 10 0 GIAERO CC(C)Cn1ccc([C@@H]2[NH2+]CC23CCN(C(=O)OCc2ccccc2)CC3)c1 ZINC000536957880 570470541 /nfs/dbraw/zinc/47/05/41/570470541.db2.gz FDSMVAYBOLCGMI-NRFANRHFSA-N 1 0 381.520 4.207 10 0 GIAERO COc1cccc(C[N@@H+](Cc2ccc3c(c2)OCO3)C[C@H](O)c2ccccc2)c1 ZINC000036098447 570536419 /nfs/dbraw/zinc/53/64/19/570536419.db2.gz NKWFAJLROMAWRN-QFIPXVFZSA-N 1 0 391.467 4.160 10 0 GIAERO O=C(C[C@H](c1ccccc1)c1ccccc1F)N1CCC([NH+]2CCCC2)CC1 ZINC000012073508 570958237 /nfs/dbraw/zinc/95/82/37/570958237.db2.gz FWDNIMVNBUZJAN-JOCHJYFZSA-N 1 0 380.507 4.435 10 0 GIAERO [NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1cc(C(F)(F)F)ccc1Cl ZINC000040173927 206263912 /nfs/dbraw/zinc/26/39/12/206263912.db2.gz NUUKVGZXBHMDNO-AWEZNQCLSA-N 1 0 381.785 4.349 10 0 GIAERO CC[C@@H]1CC2(CC[NH+](CCCC(=O)c3ccc(Cl)cc3)CC2)OC(=O)N1 ZINC000005923280 206293000 /nfs/dbraw/zinc/29/30/00/206293000.db2.gz GHXJLRSWSPXVAN-QGZVFWFLSA-N 1 0 378.900 4.046 10 0 GIAERO CC(=O)C1(c2cccc(O)c2)CC[NH+](CCCC(=O)c2ccc(F)cc2)CC1 ZINC000005431005 206293639 /nfs/dbraw/zinc/29/36/39/206293639.db2.gz OYNHETROIZLKBD-UHFFFAOYSA-N 1 0 383.463 4.117 10 0 GIAERO C[N@@H+]1CCC[C@@H](COc2cccc(CN(C(=O)CC3CCCC3)C3CC3)c2)C1 ZINC000014994786 207038667 /nfs/dbraw/zinc/03/86/67/207038667.db2.gz NYJDKZMNWOVBKZ-OAQYLSRUSA-N 1 0 384.564 4.479 10 0 GIAERO COc1ccccc1CN1C[C@@H]2C[C@@H](c3ccc(C)s3)[N@@H+]3CCC[C@@]23C1=O ZINC000015070380 207045444 /nfs/dbraw/zinc/04/54/44/207045444.db2.gz MXDRJKJHTDLIAQ-SPEDKVCISA-N 1 0 382.529 4.003 10 0 GIAERO O=C(CC[C@H]1CCC[N@@H+](C2CSCCSC2)C1)Nc1ccccc1F ZINC000015077301 207045714 /nfs/dbraw/zinc/04/57/14/207045714.db2.gz PRHGZTLPDHDUGI-OAHLLOKOSA-N 1 0 382.570 4.105 10 0 GIAERO CC1(C)Cc2c(cnn2-c2ccc(F)cc2)[C@@H]([NH2+]Cc2ccc3nonc3c2)C1 ZINC000020668304 207209266 /nfs/dbraw/zinc/20/92/66/207209266.db2.gz TXHXCQUHGQLNOH-FQEVSTJZSA-N 1 0 391.450 4.351 10 0 GIAERO COc1ccc(OC(F)(F)F)cc1CN1CCC[C@H]([NH3+])[C@@H]1c1ccccc1 ZINC000022043505 207246378 /nfs/dbraw/zinc/24/63/78/207246378.db2.gz KDLSAUWMAZNLDZ-HKUYNNGSSA-N 1 0 380.410 4.258 10 0 GIAERO COc1cc2c(cc1OC)CN([C@@H]1CCC[N@H+](Cc3cccc(C)c3)C1)CC2 ZINC000023375167 207276499 /nfs/dbraw/zinc/27/64/99/207276499.db2.gz YKUPLHJGCCVRNG-JOCHJYFZSA-N 1 0 380.532 4.035 10 0 GIAERO Cc1ccc(C(=O)NCc2ccccc2C)c(C2CC[NH+](CC(C)C)CC2)n1 ZINC000034726067 207472430 /nfs/dbraw/zinc/47/24/30/207472430.db2.gz MVMFFVRXFSXIQR-UHFFFAOYSA-N 1 0 379.548 4.464 10 0 GIAERO CCOc1c(Br)cc(C[NH2+][C@@H](C)C2CC2)cc1Br ZINC000035012455 207482630 /nfs/dbraw/zinc/48/26/30/207482630.db2.gz QAVSOANSRJXQRH-VIFPVBQESA-N 1 0 377.120 4.498 10 0 GIAERO [NH3+][C@@H](Cc1ccc(Br)s1)Cc1ccc(Br)cc1 ZINC000053816925 207725537 /nfs/dbraw/zinc/72/55/37/207725537.db2.gz OEYWXQTVAOFLIP-LLVKDONJSA-N 1 0 375.129 4.386 10 0 GIAERO CN(C)c1ccc(C[NH+]2CCC(c3n[nH]cc3-c3cccc(F)c3)CC2)cn1 ZINC000077322267 208038617 /nfs/dbraw/zinc/03/86/17/208038617.db2.gz FIGHGXGWWVGBHU-UHFFFAOYSA-N 1 0 379.483 4.056 10 0 GIAERO CN(C)C(=O)c1ccc(C(SCC[NH3+])(c2ccccc2)c2ccccc2)cc1 ZINC000084587894 208093466 /nfs/dbraw/zinc/09/34/66/208093466.db2.gz WTPCFSOZKZHGAF-UHFFFAOYSA-N 1 0 390.552 4.372 10 0 GIAERO Clc1ccc(Cn2c3ccccc3nc2N2CCC[NH2+]CC2)c(Cl)c1 ZINC000095073914 208152235 /nfs/dbraw/zinc/15/22/35/208152235.db2.gz ULRQKKCKCBRSBI-UHFFFAOYSA-N 1 0 375.303 4.191 10 0 GIAERO [NH3+]Cc1cccc(-c2cn(S(=O)(=O)c3ccccc3)c3nccc(Cl)c23)c1 ZINC000095938073 208240592 /nfs/dbraw/zinc/24/05/92/208240592.db2.gz BJLKTRJISKLHKN-UHFFFAOYSA-N 1 0 397.887 4.052 10 0 GIAERO CSc1ccc(C(=O)[C@@H]2CCC[N@H+](Cc3cc(=O)c4ccccc4[nH]3)C2)cc1 ZINC000096683515 208320124 /nfs/dbraw/zinc/32/01/24/208320124.db2.gz UAQRBLVODDQTHV-QGZVFWFLSA-N 1 0 392.524 4.345 10 0 GIAERO CC(=O)c1ccc(OCc2ccc(C(=O)NC3CC(C)(C)[NH2+]C(C)(C)C3)o2)cc1 ZINC000028234904 208939507 /nfs/dbraw/zinc/93/95/07/208939507.db2.gz XTRSNVGYJIZQJA-UHFFFAOYSA-N 1 0 398.503 4.100 10 0 GIAERO Clc1cccc(-c2nc(NC[C@@H]3CCC[NH2+]C3)cc(-c3ccccn3)n2)c1 ZINC000073684882 526972622 /nfs/dbraw/zinc/97/26/22/526972622.db2.gz BFFBKLMTIPXTCN-OAHLLOKOSA-N 1 0 379.895 4.271 10 0 GIAERO Cc1cccc([C@H]2C[C@@H](C(=O)NCC3CC3)C[N@H+](Cc3ccc(F)cc3)C2)c1 ZINC000034733572 570325784 /nfs/dbraw/zinc/32/57/84/570325784.db2.gz BNWPUEGLJISHOA-FCHUYYIVSA-N 1 0 380.507 4.266 10 0 GIAERO CCc1ccc(-c2nc(C[N@@H+]3CCC[C@@H](C(=O)NC4CCCC4)C3)c(C)o2)cc1 ZINC000005055932 570407346 /nfs/dbraw/zinc/40/73/46/570407346.db2.gz RLYCUNLMQFJSFJ-HXUWFJFHSA-N 1 0 395.547 4.483 10 0 GIAERO O[C@H]1CC[C@H]([NH2+]Cc2cc3cc4c(cc3nc2-c2ccsc2)OCO4)CC1 ZINC000241081944 570431178 /nfs/dbraw/zinc/43/11/78/570431178.db2.gz YSXOHLRELNTEKD-QAQDUYKDSA-N 1 0 382.485 4.085 10 0 GIAERO CC[NH+](CC)C[C@@H](CO)NC(c1ccccc1)(c1ccccc1)c1ccccc1 ZINC000536952938 570470118 /nfs/dbraw/zinc/47/01/18/570470118.db2.gz HWGVEXNBRYITQI-VWLOTQADSA-N 1 0 388.555 4.271 10 0 GIAERO CCC[N@H+](C)C[C@@H](CO)NC(c1ccccc1)(c1ccccc1)c1ccccc1 ZINC000536953611 570470193 /nfs/dbraw/zinc/47/01/93/570470193.db2.gz KWBVKLYLULMNBC-VWLOTQADSA-N 1 0 388.555 4.271 10 0 GIAERO Cc1c(C[N@@H+]2CCC[C@H](Nc3ccc4c(c3)OCO4)C2)c2ccccc2n1C ZINC000011821584 570586205 /nfs/dbraw/zinc/58/62/05/570586205.db2.gz MVOBGJGWKHBRBH-SFHVURJKSA-N 1 0 377.488 4.292 10 0 GIAERO CC1CC[NH+](CC2CCN(C(=O)Nc3ccccc3Br)CC2)CC1 ZINC000006877196 570668017 /nfs/dbraw/zinc/66/80/17/570668017.db2.gz NUNLQCHGZDXOGG-UHFFFAOYSA-N 1 0 394.357 4.425 10 0 GIAERO O=C(C[C@@H]1CC[NH2+]C[C@@H]1Cc1cc(-c2ccc(F)cc2)on1)NC1CCCCC1 ZINC000012481838 291139041 /nfs/dbraw/zinc/13/90/41/291139041.db2.gz FODJEXNSUOBTIE-ROUUACIJSA-N 1 0 399.510 4.088 10 0 GIAERO CN1CC[NH+](C[C@@H](Cc2ccccc2)[C@](O)(c2ccccc2)C2CCCC2)CC1 ZINC000022860127 206298140 /nfs/dbraw/zinc/29/81/40/206298140.db2.gz DJPAVLKJTMRFBI-FTJBHMTQSA-N 1 0 392.587 4.171 10 0 GIAERO O=C(Cc1c[nH]c2ccccc12)NCCC1CC[NH+](Cc2ccccc2)CC1 ZINC000035878176 206305329 /nfs/dbraw/zinc/30/53/29/206305329.db2.gz QVABANWNMXGOAK-UHFFFAOYSA-N 1 0 375.516 4.129 10 0 GIAERO COc1ccc2c(c1)N(C[C@@H](C)C[NH+]1CCC(O)CC1)c1ccccc1S2 ZINC000001849669 206393727 /nfs/dbraw/zinc/39/37/27/206393727.db2.gz WYRWAVVTDKZRIJ-INIZCTEOSA-N 1 0 384.545 4.391 10 0 in-man GIAERO O=C(CCC[NH+]1CCC(NC(=O)c2ccccc2)CC1)c1c[nH]c2ccccc12 ZINC000006095772 206638483 /nfs/dbraw/zinc/63/84/83/206638483.db2.gz FGLOLYFPEYTOJZ-UHFFFAOYSA-N 1 0 389.499 4.025 10 0 GIAERO O=C(NC[C@@H]1CCC2(CC[NH+](Cc3ccccc3)CC2)O1)c1ccccc1Cl ZINC000012098768 206855511 /nfs/dbraw/zinc/85/55/11/206855511.db2.gz FESLBBVNIQOUAC-IBGZPJMESA-N 1 0 398.934 4.284 10 0 GIAERO O=C(CCC1CCCC1)NC[C@@H]1CCC2(CC[NH+](Cc3ccccc3)CC2)O1 ZINC000012160864 206863666 /nfs/dbraw/zinc/86/36/66/206863666.db2.gz TVMXGUCBAZAJRE-QFIPXVFZSA-N 1 0 384.564 4.287 10 0 GIAERO C[N@@H+]1CCC[C@@H]1CCNC(=O)c1ccc2nc(Cc3cccc(Cl)c3)oc2c1 ZINC000014959607 207035506 /nfs/dbraw/zinc/03/55/06/207035506.db2.gz NAAYSUOAZQOANK-GOSISDBHSA-N 1 0 397.906 4.286 10 0 GIAERO C[C@@H](C1CCN(c2nncc(-c3cccc4ccccc43)n2)CC1)[NH+]1CCCC1 ZINC000015072770 207044224 /nfs/dbraw/zinc/04/42/24/207044224.db2.gz QAZFKPKAAJUVNS-SFHVURJKSA-N 1 0 387.531 4.393 10 0 GIAERO O=C(c1cccnc1)[C@@H]1CCC[N@H+](Cc2c[nH]nc2-c2cc3ccccc3o2)C1 ZINC000019795032 207163742 /nfs/dbraw/zinc/16/37/42/207163742.db2.gz YINPYOQPSVPFLP-GOSISDBHSA-N 1 0 386.455 4.313 10 0 GIAERO Cc1cc(OC[C@@H](O)C[NH2+]Cc2ccc(Br)s2)ccc1Cl ZINC000037984912 207247252 /nfs/dbraw/zinc/24/72/52/207247252.db2.gz ADESMCWVAZYWFF-NSHDSACASA-N 1 0 390.730 4.002 10 0 GIAERO [NH3+]CC1(Cc2ccc(Cl)c(Cl)c2)CCN(c2ncnc3[nH]ccc32)CC1 ZINC000089223263 136175564 /nfs/dbraw/zinc/17/55/64/136175564.db2.gz MEMUHJACWBFGQB-UHFFFAOYSA-N 1 0 390.318 4.053 10 0 GIAERO CCNC(=O)[C@@H]1C[C@@H]([NH2+]C2CCCCCCC2)CN1Cc1cccc(Cl)c1 ZINC000299768959 209084789 /nfs/dbraw/zinc/08/47/89/209084789.db2.gz HLYPNRDAEFPBJX-RTWAWAEBSA-N 1 0 391.987 4.122 10 0 GIAERO Clc1ccc(-c2nc(NC[C@@H]3CCC[NH2+]C3)cc(-c3cccnc3)n2)cc1 ZINC000073685007 526934500 /nfs/dbraw/zinc/93/45/00/526934500.db2.gz LZAFMLRSKIKRFI-OAHLLOKOSA-N 1 0 379.895 4.271 10 0 GIAERO [NH3+][C@H]1CCN(c2cc(-c3ccccc3)nc(-c3ccc(C(F)(F)F)cc3)n2)C1 ZINC000073684048 527411730 /nfs/dbraw/zinc/41/17/30/527411730.db2.gz SFVGBWDYBCZPDD-KRWDZBQOSA-N 1 0 384.405 4.367 10 0 GIAERO FC(F)(F)c1ccc(-c2nc(N[C@H]3CCC[NH2+]C3)cc(-c3ccncc3)n2)cc1 ZINC000073685232 527681472 /nfs/dbraw/zinc/68/14/72/527681472.db2.gz ZIOJJHCBQSXKPU-KRWDZBQOSA-N 1 0 399.420 4.388 10 0 GIAERO Cc1cccc([C@@H]2C[C@H](C(=O)NCC3CC3)C[N@H+](Cc3ccc(F)cc3)C2)c1 ZINC000034733562 570325781 /nfs/dbraw/zinc/32/57/81/570325781.db2.gz BNWPUEGLJISHOA-YADHBBJMSA-N 1 0 380.507 4.266 10 0 GIAERO CC[NH+](CC)CCNC(=O)c1cc(Nc2ccccc2OC)nc2ccccc21 ZINC000004911744 570364311 /nfs/dbraw/zinc/36/43/11/570364311.db2.gz JEHRNGFBIXYZAP-UHFFFAOYSA-N 1 0 392.503 4.059 10 0 GIAERO COc1cccc(C[N@@H+](Cc2ccc(F)cc2)C[C@H](O)COCc2ccco2)c1 ZINC000036098522 570536626 /nfs/dbraw/zinc/53/66/26/570536626.db2.gz PGCODZOLZNMTEO-NRFANRHFSA-N 1 0 399.462 4.007 10 0 GIAERO Cc1ccc(C[NH+]2CCC3(C[C@H]3C(=O)NCCc3ccccc3)CC2)c(C)c1 ZINC000012052273 570601404 /nfs/dbraw/zinc/60/14/04/570601404.db2.gz HOFMEKWWJRZQLW-QHCPKHFHSA-N 1 0 376.544 4.264 10 0 GIAERO CCc1ccc(C[NH+]2CCC3(C[C@H]3C(=O)Nc3ccccc3OC)CC2)cc1 ZINC000012098459 570608171 /nfs/dbraw/zinc/60/81/71/570608171.db2.gz UHLYJTPEYRTBHY-FQEVSTJZSA-N 1 0 378.516 4.498 10 0 GIAERO Cc1c2ccccc2oc1-c1nnc2sc(CC[NH+]3CCCCCC3)nn21 ZINC000096194448 209133284 /nfs/dbraw/zinc/13/32/84/209133284.db2.gz HBELEISUBMRTRO-UHFFFAOYSA-N 1 0 381.505 4.326 10 0 GIAERO c1[nH]c2ccccc2c1CCN1CCC[N@H+](CCc2c[nH]c3ccccc23)CC1 ZINC000022041926 206298828 /nfs/dbraw/zinc/29/88/28/206298828.db2.gz KYRFZXVBYYPTCP-UHFFFAOYSA-N 1 0 386.543 4.442 10 0 GIAERO CCC[N@@H+]1CCc2c(cc(-c3ccc(F)c(C)c3)c(=O)n2Cc2cccnc2)C1 ZINC000014534891 207024100 /nfs/dbraw/zinc/02/41/00/207024100.db2.gz VXNYWRRBCIVRKD-UHFFFAOYSA-N 1 0 391.490 4.174 10 0 GIAERO O=C1CC[C@@H]2C[N@H+](C3CCCC3)CC[C@@H]2N1Cc1ccc(C(F)(F)F)cc1 ZINC000014978678 207036909 /nfs/dbraw/zinc/03/69/09/207036909.db2.gz YFKFOCUWGSPVNS-APWZRJJASA-N 1 0 380.454 4.461 10 0 GIAERO O=C1CC[N@@H+](Cc2cnc(-c3ccccc3)s2)CCN1Cc1ccc(F)cc1 ZINC000014993973 207039009 /nfs/dbraw/zinc/03/90/09/207039009.db2.gz IAEMJHSPZSXJNM-UHFFFAOYSA-N 1 0 395.503 4.184 10 0 GIAERO Cc1cccc(-n2ccnc2CN2CCC[C@@H]([N@@H+]3CCc4ccccc4C3)C2)c1 ZINC000019226233 207109627 /nfs/dbraw/zinc/10/96/27/207109627.db2.gz AUVRJRIWIBHUON-XMMPIXPASA-N 1 0 386.543 4.203 10 0 GIAERO N[C@H](c1c(Cl)cc(O)cc1Cl)[C@H]([NH3+])c1c(Cl)cc(O)cc1Cl ZINC000019359790 207118403 /nfs/dbraw/zinc/11/84/03/207118403.db2.gz QFAANAZLFLSJEV-ZIAGYGMSSA-N 1 0 382.074 4.411 10 0 GIAERO C[C@H](c1ccco1)[N@H+](C)Cc1ccc(-c2nc3c(c(=O)[nH]2)CCCCC3)cc1 ZINC000020856759 207216751 /nfs/dbraw/zinc/21/67/51/207216751.db2.gz JHZRCKVPHGYWEP-MRXNPFEDSA-N 1 0 377.488 4.492 10 0 GIAERO CNC(=O)[C@@H]1CCC[N@H+](Cc2cn(C)nc2-c2ccc(C3CCCCC3)cc2)C1 ZINC000072467965 208029235 /nfs/dbraw/zinc/02/92/35/208029235.db2.gz YTCHHUKCDGWZPT-OAQYLSRUSA-N 1 0 394.563 4.093 10 0 GIAERO O=C(CCC[NH+]1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccccc1F ZINC000077286529 208036347 /nfs/dbraw/zinc/03/63/47/208036347.db2.gz URVMQMKGIVIILI-UHFFFAOYSA-N 1 0 375.871 4.426 10 0 in-vitro GIAERO CCOc1cc([C@H]2[NH2+]CCc3cc(OCC)c(OCC)cc32)cc(Cl)c1O ZINC000019848100 208812413 /nfs/dbraw/zinc/81/24/13/208812413.db2.gz IFUQBAKVTWMUSZ-HXUWFJFHSA-N 1 0 391.895 4.477 10 0 GIAERO CCc1nc(-c2ccc(C(F)(F)F)cc2)nc(NC[C@H]2CCC[NH2+]C2)c1C ZINC000073684971 522145206 /nfs/dbraw/zinc/14/52/06/522145206.db2.gz VMOWQDOHKSUBMN-AWEZNQCLSA-N 1 0 378.442 4.445 10 0 GIAERO Clc1ccc(-c2nc(NC[C@H]3CCC[NH2+]C3)cc(-c3ccccn3)n2)cc1 ZINC000073685013 526936410 /nfs/dbraw/zinc/93/64/10/526936410.db2.gz WNWIQSXOAUXFLE-HNNXBMFYSA-N 1 0 379.895 4.271 10 0 GIAERO Clc1cccc(-c2nc(NC[C@H]3CCC[NH2+]C3)cc(-c3ccncc3)n2)c1 ZINC000073684876 526973110 /nfs/dbraw/zinc/97/31/10/526973110.db2.gz SSLHTKMXEBCGQN-HNNXBMFYSA-N 1 0 379.895 4.271 10 0 GIAERO FC(F)(F)c1ccc(-c2nc(N[C@@H]3CCC[NH2+]C3)cc(-c3ccccn3)n2)cc1 ZINC000073685242 527681028 /nfs/dbraw/zinc/68/10/28/527681028.db2.gz CBOIMHYUNVARJQ-MRXNPFEDSA-N 1 0 399.420 4.388 10 0 GIAERO CC(C)(C)OC(=O)N[C@@H]1CC[NH2+][C@H](c2cccc(Br)c2Cl)C1 ZINC000675054148 570321641 /nfs/dbraw/zinc/32/16/41/570321641.db2.gz LYDFMSWPQFNKPM-MFKMUULPSA-N 1 0 389.721 4.420 10 0 GIAERO C[C@H]([NH2+]CC[C@H](CO)[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@@H]1C)c1ccccc1 ZINC000725267174 570325474 /nfs/dbraw/zinc/32/54/74/570325474.db2.gz UIIKLRGOZOJZOR-FMWKFLBASA-N 1 0 390.568 4.229 10 0 GIAERO CC[C@H]1CCCCN1C(=O)c1ccc(OC)c(OC2CC[NH+](C(C)C)CC2)c1 ZINC000011842581 570437816 /nfs/dbraw/zinc/43/78/16/570437816.db2.gz KKTVVBXKZZTMEG-IBGZPJMESA-N 1 0 388.552 4.352 10 0 GIAERO COc1cccc(C[N@@H+](Cc2ccc3c(c2)OCO3)C[C@@H](O)c2ccccc2)c1 ZINC000036098449 570536397 /nfs/dbraw/zinc/53/63/97/570536397.db2.gz NKWFAJLROMAWRN-JOCHJYFZSA-N 1 0 391.467 4.160 10 0 GIAERO Cc1ccc(C[N@@H+](Cc2ccc(F)cc2)C[C@H](O)COCc2ccco2)cc1 ZINC000036101957 570538942 /nfs/dbraw/zinc/53/89/42/570538942.db2.gz RGYXMACUDRKIFH-QFIPXVFZSA-N 1 0 383.463 4.307 10 0 GIAERO COc1ccc([C@H]([NH2+]Cc2c[nH]nc2-c2ccc(F)cc2)c2ccncc2)cc1 ZINC000055393255 570694271 /nfs/dbraw/zinc/69/42/71/570694271.db2.gz UPIKTLMHOSREGH-QFIPXVFZSA-N 1 0 388.446 4.499 10 0 GIAERO [NH2+]=C1c2ccccc2CN1NC(=O)CCCOc1ccc(Cl)cc1Cl ZINC000102131179 570841658 /nfs/dbraw/zinc/84/16/58/570841658.db2.gz DBUPNGJRABQFMY-UHFFFAOYSA-N 1 0 378.259 4.025 10 0 GIAERO O=C(C[N@@H+]1CCC[C@@H]2CCCC[C@@H]21)c1ccc(I)cc1 ZINC000035037473 206381065 /nfs/dbraw/zinc/38/10/65/206381065.db2.gz HKFLZUTUOLRFMX-BBRMVZONSA-N 1 0 383.273 4.129 10 0 GIAERO C[N@@H+]1CCC[C@H]1CCNC(=O)c1ccc2nc(Cc3cccc(Cl)c3)oc2c1 ZINC000014959612 207034535 /nfs/dbraw/zinc/03/45/35/207034535.db2.gz NAAYSUOAZQOANK-SFHVURJKSA-N 1 0 397.906 4.286 10 0 GIAERO Cc1ccc(CNC(=O)CC[C@@H]2CCC[N@H+](Cc3ccc4ccccc4n3)C2)o1 ZINC000015065870 207043338 /nfs/dbraw/zinc/04/33/38/207043338.db2.gz BOGTXXIDROASAU-IBGZPJMESA-N 1 0 391.515 4.445 10 0 GIAERO C[N@H+](Cc1ccccc1)Cc1ccc(-c2nc(-c3ccncc3)cc(=O)[nH]2)cc1 ZINC000019143423 207104008 /nfs/dbraw/zinc/10/40/08/207104008.db2.gz HWMXMPKCLMTMKD-UHFFFAOYSA-N 1 0 382.467 4.131 10 0 GIAERO CC[N@H+](Cc1ccncc1)[C@H]1CCCN(Cc2nccn2-c2cccc(C)c2)C1 ZINC000020906033 207219050 /nfs/dbraw/zinc/21/90/50/207219050.db2.gz SHOAWGLKHUGSAG-QHCPKHFHSA-N 1 0 389.547 4.062 10 0 GIAERO c1ccc(N2CCN([C@H]3CCC[N@@H+](Cc4ccc5ccccc5n4)C3)CC2)cc1 ZINC000020998934 207222592 /nfs/dbraw/zinc/22/25/92/207222592.db2.gz OFSCDYLPTFUBLY-DEOSSOPVSA-N 1 0 386.543 4.021 10 0 GIAERO [NH2+]=C(Nc1ccccc1I)NC1C2CC3CC(C2)CC1C3 ZINC000026492420 207315190 /nfs/dbraw/zinc/31/51/90/207315190.db2.gz AGGSMRWOSSYYHD-UHFFFAOYSA-N 1 0 395.288 4.052 10 0 GIAERO Cc1[nH+]c2ccc(Br)cc2c(NCCC(=O)N2CCCC2)c1C ZINC000084057513 208086293 /nfs/dbraw/zinc/08/62/93/208086293.db2.gz GBZRZVRSAVDNOB-UHFFFAOYSA-N 1 0 376.298 4.039 10 0 GIAERO Clc1ccc2cc(C[NH2+]CCN3CCOCC3)c(-c3ccsc3)nc2c1 ZINC000299759165 209083007 /nfs/dbraw/zinc/08/30/07/209083007.db2.gz AFLPSXVJCYTCEJ-UHFFFAOYSA-N 1 0 387.936 4.039 10 0 GIAERO Clc1ccc(-c2nc(NCC3CC[NH2+]CC3)cc(-c3cccnc3)n2)cc1 ZINC000073684431 526933918 /nfs/dbraw/zinc/93/39/18/526933918.db2.gz WYBACJWVNCSTIF-UHFFFAOYSA-N 1 0 379.895 4.271 10 0 GIAERO [NH3+][C@@H]1CCN(c2cc(-c3ccccc3)nc(-c3ccc(C(F)(F)F)cc3)n2)C1 ZINC000073684052 527364328 /nfs/dbraw/zinc/36/43/28/527364328.db2.gz SFVGBWDYBCZPDD-QGZVFWFLSA-N 1 0 384.405 4.367 10 0 GIAERO CC(C)(C)OC(=O)N[C@H]1CC[NH2+][C@@H](c2ccc(Cl)cc2Br)C1 ZINC000675055249 570375610 /nfs/dbraw/zinc/37/56/10/570375610.db2.gz RKOFRHMVJBWQBC-SMDDNHRTSA-N 1 0 389.721 4.420 10 0 GIAERO COc1ccc(C)cc1NC(=O)N1CCC[C@@H]([N@H+](C)CCc2ccccc2)C1 ZINC000012463622 570671267 /nfs/dbraw/zinc/67/12/67/570671267.db2.gz IXFLEOVCGMLEFO-HXUWFJFHSA-N 1 0 381.520 4.174 10 0 GIAERO Fc1ccc(-c2cnnc(NC[C@H]3CCC[N@H+](Cc4ccccc4)C3)n2)cc1 ZINC000012578627 570683540 /nfs/dbraw/zinc/68/35/40/570683540.db2.gz AATZFWAZPAFMCE-GOSISDBHSA-N 1 0 377.467 4.002 10 0 GIAERO COc1ccc(NC(=O)C2CC[NH+](Cc3csc4c3CCCC4)CC2)cc1 ZINC000006914223 570700865 /nfs/dbraw/zinc/70/08/65/570700865.db2.gz NOJHUXQMONFIOT-UHFFFAOYSA-N 1 0 384.545 4.486 10 0 GIAERO O=C(CCC[NH+]1Cc2ccccc2C1)N1CCC[C@H](Nc2ccc(F)cc2)C1 ZINC000012758072 571007623 /nfs/dbraw/zinc/00/76/23/571007623.db2.gz XQXNZSUHSNDDHE-QFIPXVFZSA-N 1 0 381.495 4.025 10 0 GIAERO CCOC(=O)N(c1ccccc1)[C@@H](C)C[NH+]1CCC(O)(c2ccccc2)CC1 ZINC000002041358 206291579 /nfs/dbraw/zinc/29/15/79/206291579.db2.gz JZHSXTUMKOTMOV-IBGZPJMESA-N 1 0 382.504 4.022 10 0 GIAERO CCCC[C@](O)(c1ccccc1)[C@@H](Cc1ccccc1)C[NH+]1CCN(C)CC1 ZINC000022040960 206298299 /nfs/dbraw/zinc/29/82/99/206298299.db2.gz ZLYYDNVMQMJUHB-DQEYMECFSA-N 1 0 380.576 4.171 10 0 GIAERO Fc1ccc(N2CCC([NH2+][C@@H]3CCCc4c3cnn4-c3ccccn3)CC2)cc1 ZINC000012307725 206883933 /nfs/dbraw/zinc/88/39/33/206883933.db2.gz HQLPTMREDKXBOT-OAQYLSRUSA-N 1 0 391.494 4.042 10 0 GIAERO Cc1nc2ccccc2nc1C[N@@H+]1CCC[C@@](CO)(CCc2ccccc2)C1 ZINC000014960605 207034312 /nfs/dbraw/zinc/03/43/12/207034312.db2.gz CZEWECHOFUFVOV-XMMPIXPASA-N 1 0 375.516 4.146 10 0 GIAERO COc1cc(C[N@@H+]2CCC[C@@](CO)(CCCc3ccccc3)C2)cc(OC)c1O ZINC000015072014 207043650 /nfs/dbraw/zinc/04/36/50/207043650.db2.gz ICLIJBVNHJPKBH-DEOSSOPVSA-N 1 0 399.531 4.007 10 0 GIAERO C[N@H+](CCc1ccccn1)[C@@H]1CCCN(Cc2ccc3cc(Cl)ccc3n2)C1 ZINC000020998483 207222121 /nfs/dbraw/zinc/22/21/21/207222121.db2.gz CTDJINJLYRNKQE-JOCHJYFZSA-N 1 0 394.950 4.422 10 0 GIAERO OCCC[NH+]1CCN([C@@H]2Cc3ccccc3Sc3ccc(Cl)cc32)CC1 ZINC000022041429 207246177 /nfs/dbraw/zinc/24/61/77/207246177.db2.gz NYABMDNSLNOWKJ-LJQANCHMSA-N 1 0 388.964 4.088 10 0 GIAERO OCCC[NH+]1CCN([C@H]2Cc3ccccc3Sc3ccc(Cl)cc32)CC1 ZINC000022041432 207246283 /nfs/dbraw/zinc/24/62/83/207246283.db2.gz NYABMDNSLNOWKJ-IBGZPJMESA-N 1 0 388.964 4.088 10 0 GIAERO [NH3+][C@H](Cc1sccc1Br)Cc1ccc(Br)cc1 ZINC000053816952 207725505 /nfs/dbraw/zinc/72/55/05/207725505.db2.gz KTPCEIFHVLVYII-NSHDSACASA-N 1 0 375.129 4.386 10 0 GIAERO Cc1cc(C)cc(N2CCC([N@@H+]3CCC[C@@H](CCC(=O)NC4CC4)C3)CC2)c1 ZINC000039442734 209093957 /nfs/dbraw/zinc/09/39/57/209093957.db2.gz WZKRIOSFTWTKRG-FQEVSTJZSA-N 1 0 383.580 4.043 10 0 GIAERO C[NH+](C)C[C@@H](NC(=O)c1cc(Cl)ccc1Br)c1ccccc1 ZINC000097133865 209015139 /nfs/dbraw/zinc/01/51/39/209015139.db2.gz GLFVIGCZIOKJQR-MRXNPFEDSA-N 1 0 381.701 4.135 10 0 GIAERO Clc1ccc(-c2nc(NCC3CC[NH2+]CC3)cc(-c3ccncc3)n2)cc1 ZINC000073684430 526934070 /nfs/dbraw/zinc/93/40/70/526934070.db2.gz OZCXUVNETDXPPW-UHFFFAOYSA-N 1 0 379.895 4.271 10 0 GIAERO FC(F)(F)c1ccc(-c2nc(-c3ccccn3)cc(N3CCC[NH2+]CC3)n2)cc1 ZINC000073663431 527680904 /nfs/dbraw/zinc/68/09/04/527680904.db2.gz NYHPYRVRUPEESU-UHFFFAOYSA-N 1 0 399.420 4.024 10 0 GIAERO FC(F)(F)c1ccc(-c2nc(N[C@@H]3CCC[NH2+]C3)cc(-c3cccnc3)n2)cc1 ZINC000073685235 527681566 /nfs/dbraw/zinc/68/15/66/527681566.db2.gz HJMOOXOUZOIIAX-QGZVFWFLSA-N 1 0 399.420 4.388 10 0 GIAERO FC(F)(F)c1ccc(-c2nc(N[C@H]3CCC[NH2+]C3)cc(-c3cccnc3)n2)cc1 ZINC000073685241 527681646 /nfs/dbraw/zinc/68/16/46/527681646.db2.gz HJMOOXOUZOIIAX-KRWDZBQOSA-N 1 0 399.420 4.388 10 0 GIAERO CCc1ccc(-c2nc(C[N@@H+]3CCC[C@H](C(=O)NC4CCCC4)C3)c(C)o2)cc1 ZINC000005055914 570407229 /nfs/dbraw/zinc/40/72/29/570407229.db2.gz RLYCUNLMQFJSFJ-FQEVSTJZSA-N 1 0 395.547 4.483 10 0 GIAERO C[C@@H](C[NH+]1CCC2(C[C@H]2C(=O)NCCc2ccccc2)CC1)c1ccccc1 ZINC000012039903 570600448 /nfs/dbraw/zinc/60/04/48/570600448.db2.gz QZTAZHQLEDAUTJ-REWPJTCUSA-N 1 0 376.544 4.251 10 0 GIAERO CCOC(=O)NC[C@@](CC[NH+]1CCOCC1)(c1cccc2ccccc21)C(C)C ZINC000031948839 206302842 /nfs/dbraw/zinc/30/28/42/206302842.db2.gz VPDIZKQRLLPWDC-XMMPIXPASA-N 1 0 398.547 4.202 10 0 GIAERO COc1cc2c(cc1OC)[C@@H](O)[C@@H](CC1CC[NH+](Cc3ccccc3)CC1)C2 ZINC000002046797 206395957 /nfs/dbraw/zinc/39/59/57/206395957.db2.gz UGTUAFCYSWJIHS-RDPSFJRHSA-N 1 0 381.516 4.212 10 0 in-vitro GIAERO CC(C)=CCC[NH+]1CCC(NC(=O)[C@@](O)(c2ccccc2)C2CCCC2)CC1 ZINC000013831224 207000563 /nfs/dbraw/zinc/00/05/63/207000563.db2.gz YECZUVJTDYORCB-XMMPIXPASA-N 1 0 384.564 4.001 10 0 GIAERO O=C(Nc1ccc(-c2cscn2)cc1)[C@@H]1CCC[N@@H+](C2CCSCC2)C1 ZINC000015076032 207046682 /nfs/dbraw/zinc/04/66/82/207046682.db2.gz AZQSYXNOQIVKLR-MRXNPFEDSA-N 1 0 387.574 4.356 10 0 GIAERO O=C(CC[C@@H]1CCC[N@@H+](C2CSCCSC2)C1)Nc1ccccc1F ZINC000015077299 207047223 /nfs/dbraw/zinc/04/72/23/207047223.db2.gz PRHGZTLPDHDUGI-HNNXBMFYSA-N 1 0 382.570 4.105 10 0 GIAERO Cc1cccc(-n2ccnc2CN2CCC[C@H]([N@@H+]3CCc4ccccc4C3)C2)c1 ZINC000019226236 207109840 /nfs/dbraw/zinc/10/98/40/207109840.db2.gz AUVRJRIWIBHUON-DEOSSOPVSA-N 1 0 386.543 4.203 10 0 GIAERO Cc1ccnc(C[C@H](C)[N@H+](C)Cc2ccc(-c3nc(C4CC4)cc(=O)[nH]3)cc2)c1 ZINC000019782124 207160760 /nfs/dbraw/zinc/16/07/60/207160760.db2.gz WUDUUXYKXKQGGU-KRWDZBQOSA-N 1 0 388.515 4.081 10 0 GIAERO O[C@H]1CCCN(c2nc3cc(Cl)ccc3cc2C[NH2+]Cc2cccs2)C1 ZINC000020542911 207202271 /nfs/dbraw/zinc/20/22/71/207202271.db2.gz WKURTJIGCLZHGH-KRWDZBQOSA-N 1 0 387.936 4.201 10 0 GIAERO CCC[N@H+](CCc1c[nH]c2ccc(NC(=O)CCC(=O)OCC)cc12)CC1CC1 ZINC000022347866 207252222 /nfs/dbraw/zinc/25/22/22/207252222.db2.gz GSKOWJBCEPSPIQ-UHFFFAOYSA-N 1 0 399.535 4.114 10 0 GIAERO CC(C)(C)OC(=O)N1CCC2(C[C@@H]([NH3+])c3cccc(Br)c32)CC1 ZINC000091302709 208115207 /nfs/dbraw/zinc/11/52/07/208115207.db2.gz NIBUWELKNQAJIR-CQSZACIVSA-N 1 0 381.314 4.121 10 0 GIAERO C[N@@H+](Cc1ccnc(Br)c1)C[C@H]1CCCCN1C(=O)OC(C)(C)C ZINC000095075053 208151767 /nfs/dbraw/zinc/15/17/67/208151767.db2.gz MTCDTPPBNHFTCL-OAHLLOKOSA-N 1 0 398.345 4.066 10 0 GIAERO Ic1ccc(C[NH2+]CC2C3CC4CC(C3)CC2C4)cc1 ZINC000095561851 208232724 /nfs/dbraw/zinc/23/27/24/208232724.db2.gz AIBMIAMAEIKRTM-UHFFFAOYSA-N 1 0 381.301 4.453 10 0 GIAERO FC(F)(F)c1ccc(-c2nc(-c3ccncc3)cc(N3CCC[NH2+]CC3)n2)cc1 ZINC000073663426 527681433 /nfs/dbraw/zinc/68/14/33/527681433.db2.gz PSHMAHCYKGKXDR-UHFFFAOYSA-N 1 0 399.420 4.024 10 0 GIAERO CC(C)(C)OC(=O)N[C@@H]1CC[NH2+][C@@H](c2ccc(Cl)cc2Br)C1 ZINC000675055241 570375625 /nfs/dbraw/zinc/37/56/25/570375625.db2.gz RKOFRHMVJBWQBC-BXUZGUMPSA-N 1 0 389.721 4.420 10 0 GIAERO Cc1oc(-c2cccc(Cl)c2)nc1C[N@H+]1CCC[C@@H](C(=O)NC(C)C)C1 ZINC000005056225 570407217 /nfs/dbraw/zinc/40/72/17/570407217.db2.gz SNARZCHYIMJFFD-MRXNPFEDSA-N 1 0 375.900 4.040 10 0 GIAERO OCCC[NH+]1CCN([C@@H](c2cccc(Cl)c2)c2ccccc2Cl)CC1 ZINC000019370867 210246436 /nfs/dbraw/zinc/24/64/36/210246436.db2.gz YYRPFOIZMKFAON-FQEVSTJZSA-N 1 0 379.331 4.083 10 0 GIAERO COc1ccc(C(=O)[C@@H]2CCC[N@H+](Cc3ccc4ccccc4n3)C2)c(OC)c1 ZINC000015063762 210144968 /nfs/dbraw/zinc/14/49/68/210144968.db2.gz MJIGMXBWLMCSQL-GOSISDBHSA-N 1 0 390.483 4.347 10 0 GIAERO COc1ccc(CCN2C(=O)CC[C@@H]3C[N@@H+](Cc4cccc(C)c4)CC[C@@H]32)cc1 ZINC000014957971 210134590 /nfs/dbraw/zinc/13/45/90/210134590.db2.gz USDORYDGRVHCAX-VWNXMTODSA-N 1 0 392.543 4.059 10 0 GIAERO [NH2+]=C(Nc1cccc(I)c1)NC12CC3CC(CC(C3)C1)C2 ZINC000013822265 210094454 /nfs/dbraw/zinc/09/44/54/210094454.db2.gz TVIJTHHQQPCCQG-UHFFFAOYSA-N 1 0 395.288 4.196 10 0 GIAERO Cc1c(S(=O)(=O)c2ccccc2)c2c(cccc2Cl)n1C[C@@H]1CCC[NH2+]1 ZINC000036400299 209245964 /nfs/dbraw/zinc/24/59/64/209245964.db2.gz YIHAMIRPVATNAF-HNNXBMFYSA-N 1 0 388.920 4.188 10 0 GIAERO c1ccc2sc(NCC3CC[NH+](C[C@@H]4COc5ccccc5O4)CC3)nc2c1 ZINC000006118720 209233203 /nfs/dbraw/zinc/23/32/03/209233203.db2.gz WKDICWUJRAUKFM-QGZVFWFLSA-N 1 0 395.528 4.260 10 0 GIAERO Cc1ccccc1-c1nnc2sc(C3=CC[N@H+](Cc4ccccc4)CC3)nn21 ZINC000226250579 209188116 /nfs/dbraw/zinc/18/81/16/209188116.db2.gz RNNCYAGKGFIPNH-UHFFFAOYSA-N 1 0 387.512 4.451 10 0 GIAERO COc1ccc(-c2c[n+](-c3ccc(OC(F)F)cc3)c3n2CCC3)c(F)c1 ZINC000027788701 211952070 /nfs/dbraw/zinc/95/20/70/211952070.db2.gz LUXQHVFRXFRNTE-UHFFFAOYSA-N 1 0 375.370 4.127 10 0 GIAERO C[N@@H+]1CCC[C@H]1Cc1c[nH]c2ccc(/C=C\S(=O)(=O)c3ccccc3)cc12 ZINC000085475814 211175629 /nfs/dbraw/zinc/17/56/29/211175629.db2.gz MJICWWOZPCLNBP-QXFGJRORSA-N 1 0 380.513 4.249 10 0 GIAERO CNc1nc(NCc2nc(-c3ccccn3)c(-c3cccc(F)c3)[nH]2)cc(C)[nH+]1 ZINC000067689078 211017035 /nfs/dbraw/zinc/01/70/35/211017035.db2.gz KTFKSUKHKLDCEQ-UHFFFAOYSA-N 1 0 389.438 4.030 10 0 GIAERO CCc1c(C)nc(-c2ccc(C(F)(F)F)cc2)nc1NC[C@H]1CCC[NH2+]C1 ZINC000073684964 523708303 /nfs/dbraw/zinc/70/83/03/523708303.db2.gz UCQIUALXHNTHIB-AWEZNQCLSA-N 1 0 378.442 4.445 10 0 GIAERO O=C(C[C@@H]1CC[NH2+]C[C@@H]1Cc1cc(-c2ccc(F)cc2)on1)Nc1ccccc1 ZINC000015673284 560230612 /nfs/dbraw/zinc/23/06/12/560230612.db2.gz NVVIBQPEZBICOY-ROUUACIJSA-N 1 0 393.462 4.278 10 0 GIAERO Cc1c([C@H](C)[NH2+]Cc2cccn2-c2ccccn2)cnn1-c1ccc(F)cc1F ZINC000012319940 570307638 /nfs/dbraw/zinc/30/76/38/570307638.db2.gz VJNQIIAIYZDYAH-HNNXBMFYSA-N 1 0 393.441 4.495 10 0 GIAERO CC(C)(C)OC(=O)N[C@H]1CC[NH2+][C@H](c2ccc(Cl)cc2Br)C1 ZINC000675055242 570375618 /nfs/dbraw/zinc/37/56/18/570375618.db2.gz RKOFRHMVJBWQBC-FZMZJTMJSA-N 1 0 389.721 4.420 10 0 GIAERO CC(C)(C)OC(=O)N[C@@H]1CC[NH2+][C@H](c2ccc(Cl)cc2Br)C1 ZINC000675055246 570375655 /nfs/dbraw/zinc/37/56/55/570375655.db2.gz RKOFRHMVJBWQBC-RISCZKNCSA-N 1 0 389.721 4.420 10 0 GIAERO Cn1cc([C@H](CC(=O)NCC[NH+]2CCCC2)c2ccc(F)cc2)c2ccccc21 ZINC000006391902 570403588 /nfs/dbraw/zinc/40/35/88/570403588.db2.gz CTARDMHTAQEVEC-OAQYLSRUSA-N 1 0 393.506 4.051 10 0 GIAERO CC(C)(C)OC(=O)N[C@H]1CC[NH2+][C@@H](c2ccc(Br)c(Cl)c2)C1 ZINC000675055723 570899708 /nfs/dbraw/zinc/89/97/08/570899708.db2.gz XAQCPXVJGQVSCH-SMDDNHRTSA-N 1 0 389.721 4.420 10 0 GIAERO OCCC[NH+]1CCN([C@H](c2cccc(Cl)c2)c2ccccc2Cl)CC1 ZINC000019370864 210246833 /nfs/dbraw/zinc/24/68/33/210246833.db2.gz YYRPFOIZMKFAON-HXUWFJFHSA-N 1 0 379.331 4.083 10 0 GIAERO COc1cc2nc(N(C)C)c(C[NH2+]CCC3=CCCCC3)cc2c(OC)c1OC ZINC000014954076 210133070 /nfs/dbraw/zinc/13/30/70/210133070.db2.gz NQQMUOPAVATKAB-UHFFFAOYSA-N 1 0 399.535 4.307 10 0 GIAERO CCN1C(=O)N(CCC(C)C)C2(CC[NH+](Cc3ccc(Cl)cc3)CC2)C1=O ZINC000014745030 210127933 /nfs/dbraw/zinc/12/79/33/210127933.db2.gz CIEPVZSIDZXFII-UHFFFAOYSA-N 1 0 391.943 4.005 10 0 GIAERO COc1ccccc1C1CC[NH+](CCCc2ccc3c(c2)CCC(=O)N3)CC1 ZINC000033884410 209243173 /nfs/dbraw/zinc/24/31/73/209243173.db2.gz PXBHYYBEBZNZTJ-UHFFFAOYSA-N 1 0 378.516 4.392 10 0 GIAERO c1ccc2sc(NCC3CC[NH+](C[C@H]4COc5ccccc5O4)CC3)nc2c1 ZINC000006118722 209233053 /nfs/dbraw/zinc/23/30/53/209233053.db2.gz WKDICWUJRAUKFM-KRWDZBQOSA-N 1 0 395.528 4.260 10 0 GIAERO N[C@H]1c2cc(Br)ccc2N(Cc2ccc(Cl)c(Cl)c2)C1=O ZINC000100236528 211383915 /nfs/dbraw/zinc/38/39/15/211383915.db2.gz RSIIXYCPABWREM-AWEZNQCLSA-N 1 0 386.076 4.303 10 0 GIAERO CNC(=O)c1ccc(C(SCC[NH3+])(c2ccccc2)c2ccccc2)cc1 ZINC000084587891 211171232 /nfs/dbraw/zinc/17/12/32/211171232.db2.gz YUDAKSMPFFLMBA-UHFFFAOYSA-N 1 0 376.525 4.030 10 0 GIAERO CCOc1ccc(NC(=O)C2CC[NH+](Cc3noc4ccccc34)CC2)cc1 ZINC000021664407 210389337 /nfs/dbraw/zinc/38/93/37/210389337.db2.gz DRESTGXXPJTYIW-UHFFFAOYSA-N 1 0 379.460 4.077 10 0 GIAERO CC1(C)CC(NC(=S)N(C[C@H]2CCCO2)C[C@@H]2CC=CCC2)CC(C)(C)[NH2+]1 ZINC000020568246 210348128 /nfs/dbraw/zinc/34/81/28/210348128.db2.gz HDIDBBLDNKAECC-IEBWSBKVSA-N 1 0 393.641 4.007 10 0 GIAERO COc1cc(CN2CCC[C@H]([N@@H+]3CCc4ccccc4C3)C2)cc(Cl)c1O ZINC000020455513 210336035 /nfs/dbraw/zinc/33/60/35/210336035.db2.gz KRFDVIPCTPKQDU-IBGZPJMESA-N 1 0 386.923 4.077 10 0 GIAERO c1ccc(CC[N@@H+]2CCC[C@]3(CCN(Cc4ccc5nsnc5c4)C3)C2)cc1 ZINC000011840927 221131339 /nfs/dbraw/zinc/13/13/39/221131339.db2.gz ZDOACAQBTZYMMC-QHCPKHFHSA-N 1 0 392.572 4.222 10 0 GIAERO CCc1c(C)nc(-c2ccc(C(F)(F)F)cc2)nc1N1CCC(C[NH3+])CC1 ZINC000073684638 523708700 /nfs/dbraw/zinc/70/87/00/523708700.db2.gz ZGUUSILUBFVCGD-UHFFFAOYSA-N 1 0 378.442 4.208 10 0 GIAERO Nc1nc(CCC[NH2+]Cc2cnc(-c3ccc4ccccc4c3)nc2)cs1 ZINC000055360397 570917153 /nfs/dbraw/zinc/91/71/53/570917153.db2.gz SJNISVPPPNRXLU-UHFFFAOYSA-N 1 0 375.501 4.058 10 0 GIAERO Cc1ccc2onc(CC(=O)NCC3CC[NH+](Cc4cccc(C)c4)CC3)c2c1 ZINC000015675108 210161957 /nfs/dbraw/zinc/16/19/57/210161957.db2.gz PVOULTWZWUIWLF-UHFFFAOYSA-N 1 0 391.515 4.016 10 0 GIAERO CSC[C@H](C)[NH+]1CCC(n2nccc2NC(=O)Nc2cccc(F)c2)CC1 ZINC000015078549 210150291 /nfs/dbraw/zinc/15/02/91/210150291.db2.gz ZATPMVDXNGEIDQ-AWEZNQCLSA-N 1 0 391.516 4.055 10 0 GIAERO O=C1c2ccccc2CCCN1CC[NH+]1CCC(c2c[nH]c3ccccc32)CC1 ZINC000013488310 210062860 /nfs/dbraw/zinc/06/28/60/210062860.db2.gz QANJEOSCHIFTOI-UHFFFAOYSA-N 1 0 387.527 4.436 10 0 GIAERO O=C(CCC[NH+]1CCN(c2ccc(F)cc2)CC1)Nc1ccc(Cl)cc1 ZINC000028646928 209245090 /nfs/dbraw/zinc/24/50/90/209245090.db2.gz ABTHZNIDMGCYQA-UHFFFAOYSA-N 1 0 375.875 4.020 10 0 GIAERO CN1CC[NH+](C[C@H](Cc2ccccc2)[C@@](O)(c2ccccc2)C2CCCC2)CC1 ZINC000022860132 209237198 /nfs/dbraw/zinc/23/71/98/209237198.db2.gz DJPAVLKJTMRFBI-IZZNHLLZSA-N 1 0 392.587 4.171 10 0 GIAERO CC[NH+](CC)CC[C@]1(c2ccccc2)C(=O)Oc2cc(Br)ccc21 ZINC000005573008 209230664 /nfs/dbraw/zinc/23/06/64/209230664.db2.gz AIMWUVYJIUPGRT-HXUWFJFHSA-N 1 0 388.305 4.386 10 0 GIAERO Cc1ccc(-c2nnc3sc(C4=CC[N@H+](Cc5ccccc5)CC4)nn32)cc1 ZINC000226250612 209186982 /nfs/dbraw/zinc/18/69/82/209186982.db2.gz RHMDMWLLRIGQOZ-UHFFFAOYSA-N 1 0 387.512 4.451 10 0 GIAERO Clc1ccc(Cl)c(Cn2c3ccccc3nc2N2CCC[NH2+]CC2)c1 ZINC000095073912 211216341 /nfs/dbraw/zinc/21/63/41/211216341.db2.gz DATJUYONDOIGTN-UHFFFAOYSA-N 1 0 375.303 4.191 10 0 GIAERO Fc1ccc(-c2nc(C3CC[NH2+]CC3)sc2-c2ccnc(NC3CC3)n2)cc1 ZINC000043151787 210808298 /nfs/dbraw/zinc/80/82/98/210808298.db2.gz HDHXNZLHOQCKBG-UHFFFAOYSA-N 1 0 395.507 4.448 10 0 in-vitro GIAERO CCc1nc(-c2ccc(C(F)(F)F)cc2)nc(NC[C@@H]2CCC[NH2+]C2)c1C ZINC000073684968 522144462 /nfs/dbraw/zinc/14/44/62/522144462.db2.gz VMOWQDOHKSUBMN-CQSZACIVSA-N 1 0 378.442 4.445 10 0 GIAERO [NH3+]CC1CCN(c2cc(-c3cccnc3)nc(-c3cccc(Cl)c3)n2)CC1 ZINC000073684595 527167883 /nfs/dbraw/zinc/16/78/83/527167883.db2.gz FYVVIFIEDXIQIO-UHFFFAOYSA-N 1 0 379.895 4.034 10 0 GIAERO CCn1cc(C[N@@H+]2CCCC23CCN(c2ccc4ncccc4c2)CC3)cn1 ZINC000072426385 536053770 /nfs/dbraw/zinc/05/37/70/536053770.db2.gz UHQAVJLJLMNYIQ-UHFFFAOYSA-N 1 0 375.520 4.086 10 0 GIAERO COc1cc(C[N@H+](C[C@@H](O)COc2ccc(Cl)cc2)C(C)C)cc(OC)c1 ZINC000036031241 570517903 /nfs/dbraw/zinc/51/79/03/570517903.db2.gz WNMYUIKPBROVCG-GOSISDBHSA-N 1 0 393.911 4.008 10 0 GIAERO C[N@H+](Cc1ccc(Sc2ccc(Cl)cc2)o1)CC1(CO)CCOCC1 ZINC000055073933 570682110 /nfs/dbraw/zinc/68/21/10/570682110.db2.gz ZEYJPIRYTAQAAO-UHFFFAOYSA-N 1 0 381.925 4.305 10 0 GIAERO COCc1cc(C[NH2+]Cc2c(C)n(Cc3ccccc3F)c3ccccc32)[nH]n1 ZINC000055402464 570694902 /nfs/dbraw/zinc/69/49/02/570694902.db2.gz QIZKLOSZLMJZNG-UHFFFAOYSA-N 1 0 392.478 4.296 10 0 GIAERO CC(C)(C)OC(=O)N[C@@H]1CC[NH2+][C@@H](c2ccc(Br)c(Cl)c2)C1 ZINC000675055720 570899713 /nfs/dbraw/zinc/89/97/13/570899713.db2.gz XAQCPXVJGQVSCH-BXUZGUMPSA-N 1 0 389.721 4.420 10 0 GIAERO COc1cc2cc(CC3CC[NH+](Cc4ccccc4)CC3)oc(=O)c2cc1OC ZINC000504123317 231292180 /nfs/dbraw/zinc/29/21/80/231292180.db2.gz UBTMZQJJRWPKAY-UHFFFAOYSA-N 1 0 393.483 4.265 10 0 GIAERO O=C(c1ccccc1F)N(Cc1cccc(OCC[NH+]2CCCCC2)c1)C1CC1 ZINC000019148811 210229667 /nfs/dbraw/zinc/22/96/67/210229667.db2.gz ITODSERTBFTSDO-UHFFFAOYSA-N 1 0 396.506 4.495 10 0 GIAERO O=C(NC1CCCC1)c1ccc(N2CCC([NH2+]CCc3cccs3)CC2)cc1 ZINC000014980813 210138563 /nfs/dbraw/zinc/13/85/63/210138563.db2.gz OLXYKNYKOUUXII-UHFFFAOYSA-N 1 0 397.588 4.222 10 0 GIAERO [NH2+]=C1N[C@@H](c2ccc(NC(=O)CCCc3c[nH]c4ccccc34)cc2)CS1 ZINC000033895272 209243299 /nfs/dbraw/zinc/24/32/99/209243299.db2.gz LDBRTKUVBPJCHD-LJQANCHMSA-N 1 0 378.501 4.232 10 0 GIAERO CCCC[C@@](O)(c1ccccc1)[C@@H](Cc1ccccc1)C[NH+]1CCN(C)CC1 ZINC000022040957 209237166 /nfs/dbraw/zinc/23/71/66/209237166.db2.gz ZLYYDNVMQMJUHB-LOSJGSFVSA-N 1 0 380.576 4.171 10 0 GIAERO C[N@@H+](Cc1ccnc(Br)c1)C[C@@H]1CCCCN1C(=O)OC(C)(C)C ZINC000095075054 211217622 /nfs/dbraw/zinc/21/76/22/211217622.db2.gz MTCDTPPBNHFTCL-HNNXBMFYSA-N 1 0 398.345 4.066 10 0 GIAERO CC(C)(C)OC(=O)N1CCC2(C[C@@H]([NH3+])c3ccc(Br)cc32)CC1 ZINC000091302707 211190770 /nfs/dbraw/zinc/19/07/70/211190770.db2.gz CVOFRTGLRWKBGB-OAHLLOKOSA-N 1 0 381.314 4.121 10 0 GIAERO CC1(C)CC(NC(=S)N(C[C@@H]2CCCO2)C[C@@H]2CC=CCC2)CC(C)(C)[NH2+]1 ZINC000020568244 210349085 /nfs/dbraw/zinc/34/90/85/210349085.db2.gz HDIDBBLDNKAECC-MJGOQNOKSA-N 1 0 393.641 4.007 10 0 GIAERO Cn1cc(CN2CCC[C@H]([N@@H+]3CCc4ccccc4C3)C2)c(-c2ccccc2)n1 ZINC000020454284 210336475 /nfs/dbraw/zinc/33/64/75/210336475.db2.gz QNKDHJUIHUMQCN-DEOSSOPVSA-N 1 0 386.543 4.110 10 0 GIAERO Fc1ccc(/C=C/C[N@@H+]2CCC[C@H](N3CCN(c4ccccc4F)CC3)C2)cc1 ZINC000019838683 210302943 /nfs/dbraw/zinc/30/29/43/210302943.db2.gz IRQDTQXWIWJCKQ-YXMLYAQVSA-N 1 0 397.513 4.265 10 0 GIAERO Fc1cccc(F)c1-c1c[nH]nc1[C@H]1CCC[N@H+](Cc2ccc3c(c2)OCO3)C1 ZINC000019795188 210298198 /nfs/dbraw/zinc/29/81/98/210298198.db2.gz WKSOWQDLBGNAGB-HNNXBMFYSA-N 1 0 397.425 4.463 10 0 GIAERO Clc1cccc(-c2nc(NC[C@H]3CCC[NH2+]C3)cc(-c3cccnc3)n2)c1 ZINC000073684880 526973289 /nfs/dbraw/zinc/97/32/89/526973289.db2.gz ILSVWCVCQFFCDH-HNNXBMFYSA-N 1 0 379.895 4.271 10 0 GIAERO FC(F)(F)c1ccc(-c2nc(NC3CC[NH2+]CC3)cc(-c3ccccn3)n2)cc1 ZINC000073662969 527681569 /nfs/dbraw/zinc/68/15/69/527681569.db2.gz LUZZGYAMTBYVNS-UHFFFAOYSA-N 1 0 399.420 4.388 10 0 GIAERO Cc1ccc(C[N@@H+](Cc2ccc(F)cc2)C[C@@H](O)COCc2ccco2)cc1 ZINC000036101960 570538898 /nfs/dbraw/zinc/53/88/98/570538898.db2.gz RGYXMACUDRKIFH-JOCHJYFZSA-N 1 0 383.463 4.307 10 0 GIAERO O=C1N(Cc2cccc(Cl)c2)C[C@@H]2C[C@@H](c3ccc(F)cc3)[N@H+]3CCC[C@@]123 ZINC000011775673 570582418 /nfs/dbraw/zinc/58/24/18/570582418.db2.gz PSUSRQOXGQBHBV-XJABCFGWSA-N 1 0 384.882 4.417 10 0 GIAERO CC[NH+](CC)C[C@H](CO)NC(c1ccccc1)(c1ccccc1)c1ccccc1 ZINC000675058480 570903213 /nfs/dbraw/zinc/90/32/13/570903213.db2.gz HWGVEXNBRYITQI-RUZDIDTESA-N 1 0 388.555 4.271 10 0 GIAERO Cc1ccc(CNC(=O)CC[C@H]2CCC[N@H+](Cc3ccc4ccccc4n3)C2)o1 ZINC000015065871 210148240 /nfs/dbraw/zinc/14/82/40/210148240.db2.gz BOGTXXIDROASAU-LJQANCHMSA-N 1 0 391.515 4.445 10 0 GIAERO Brc1cccc(-c2nnc3sc(C[NH2+]C4CCCC4)cn32)c1 ZINC000002467030 209366180 /nfs/dbraw/zinc/36/61/80/209366180.db2.gz SZUAHJMVEAJHCV-UHFFFAOYSA-N 1 0 377.311 4.253 10 0 GIAERO O=C1NCN(c2ccccc2)C12CC[NH+](C1(c3ccccc3)CCCCC1)CC2 ZINC000036222055 209246761 /nfs/dbraw/zinc/24/67/61/209246761.db2.gz QUNZJRVGBKYQDV-UHFFFAOYSA-N 1 0 389.543 4.275 10 0 GIAERO CCCC[C@](O)(c1ccccc1)[C@H](Cc1ccccc1)C[NH+]1CCN(C)CC1 ZINC000022040967 209238438 /nfs/dbraw/zinc/23/84/38/209238438.db2.gz ZLYYDNVMQMJUHB-RPBOFIJWSA-N 1 0 380.576 4.171 10 0 GIAERO COc1cccc(-c2nc(C)c(C(=O)NC[C@H]3CCC[N@@H+]4CCCC[C@H]34)s2)c1 ZINC000098031763 212076223 /nfs/dbraw/zinc/07/62/23/212076223.db2.gz ZLIOQFUWHUSKEL-IEBWSBKVSA-N 1 0 399.560 4.121 10 0 GIAERO COc1cccc([C@@H](C)NC(=O)C2CC[NH+](Cc3c[nH]c4ccccc34)CC2)c1 ZINC000097937916 211372807 /nfs/dbraw/zinc/37/28/07/211372807.db2.gz QIAJFFIDCFTXIC-QGZVFWFLSA-N 1 0 391.515 4.266 10 0 GIAERO Cc1cc2nc(N3CCC[N@@H+](C4Cc5ccccc5C4)CC3)nc(C)c2cc1C ZINC000095523062 211269506 /nfs/dbraw/zinc/26/95/06/211269506.db2.gz DIBFCXJSEDBUMT-UHFFFAOYSA-N 1 0 386.543 4.235 10 0 GIAERO CC1(C)CC(NC(=S)N(C[C@@H]2CCCO2)C[C@H]2CC=CCC2)CC(C)(C)[NH2+]1 ZINC000020568243 210347716 /nfs/dbraw/zinc/34/77/16/210347716.db2.gz HDIDBBLDNKAECC-HKUYNNGSSA-N 1 0 393.641 4.007 10 0 GIAERO Clc1cccc(-c2nc(NC[C@@H]3CCC[NH2+]C3)cc(-c3ccncc3)n2)c1 ZINC000073684872 526973314 /nfs/dbraw/zinc/97/33/14/526973314.db2.gz SSLHTKMXEBCGQN-OAHLLOKOSA-N 1 0 379.895 4.271 10 0 GIAERO [NH3+]C1CCN(c2cc(-c3ccncc3)nc(-c3ccc(C(F)(F)F)cc3)n2)CC1 ZINC000073663195 527144233 /nfs/dbraw/zinc/14/42/33/527144233.db2.gz LJNOHCMBIWKKJY-UHFFFAOYSA-N 1 0 399.420 4.152 10 0 GIAERO Cc1ccc(C[NH+]2CCN(c3nc(-c4ccccc4)nc4c3CCC4)CC2)s1 ZINC000012020557 570454788 /nfs/dbraw/zinc/45/47/88/570454788.db2.gz NTSROIGRBHJFPY-UHFFFAOYSA-N 1 0 390.556 4.324 10 0 GIAERO Fc1ccc(-c2cnnc(NC[C@@H]3CCC[N@H+](Cc4ccccc4)C3)n2)cc1 ZINC000012578618 570683388 /nfs/dbraw/zinc/68/33/88/570683388.db2.gz AATZFWAZPAFMCE-SFHVURJKSA-N 1 0 377.467 4.002 10 0 GIAERO CC(C)(C)OC(=O)N[C@@H]1CC[NH2+][C@H](c2ccc(Br)c(Cl)c2)C1 ZINC000675055722 570899751 /nfs/dbraw/zinc/89/97/51/570899751.db2.gz XAQCPXVJGQVSCH-RISCZKNCSA-N 1 0 389.721 4.420 10 0 GIAERO FC(F)(F)c1cccc(N2CCN([C@@H]3CCC[N@H+](Cc4ccoc4)C3)CC2)c1 ZINC000019336431 210242715 /nfs/dbraw/zinc/24/27/15/210242715.db2.gz CGBINKYREGUYLM-HXUWFJFHSA-N 1 0 393.453 4.085 10 0 GIAERO O=C(Nc1ccc(-c2cscn2)cc1)[C@H]1CCC[N@@H+](C2CCSCC2)C1 ZINC000015076033 210149820 /nfs/dbraw/zinc/14/98/20/210149820.db2.gz AZQSYXNOQIVKLR-INIZCTEOSA-N 1 0 387.574 4.356 10 0 GIAERO CCc1ccc(CN(CCOC)C[C@H]2CCC[N@@H+](C3Cc4ccccc4C3)C2)o1 ZINC000014947850 210132067 /nfs/dbraw/zinc/13/20/67/210132067.db2.gz UZIPGEBVFNMUIB-HXUWFJFHSA-N 1 0 396.575 4.170 10 0 GIAERO COc1cc(C[NH+]2CCC(CO)(CCCc3ccccc3)CC2)cc(OC)c1O ZINC000012583527 209981217 /nfs/dbraw/zinc/98/12/17/209981217.db2.gz KKRRSYRTRMFRTN-UHFFFAOYSA-N 1 0 399.531 4.007 10 0 GIAERO O=C1CC[C@@H](CC[NH2+]CCOc2ccc(F)cc2)N1Cc1ccc(Cl)s1 ZINC000012041644 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GIAERO CCCc1nc2cccnc2n1C1CC[NH+](Cc2ccc3nccnc3c2)CC1 ZINC000299761708 212034083 /nfs/dbraw/zinc/03/40/83/212034083.db2.gz NCSYAHGOEZCTQN-UHFFFAOYSA-N 1 0 386.503 4.164 10 0 GIAERO CC(C)[NH2+]CCOc1c(Br)cc(Br)c2cccnc21 ZINC000053587546 211697596 /nfs/dbraw/zinc/69/75/96/211697596.db2.gz WGYOCFYZHMDQLA-UHFFFAOYSA-N 1 0 388.103 4.137 10 0 GIAERO C[NH+](C)Cc1cccc(NC(=O)c2ccsc2NC(=O)c2cccs2)c1 ZINC000095958859 211287649 /nfs/dbraw/zinc/28/76/49/211287649.db2.gz DGCJLQAEBQWPJH-UHFFFAOYSA-N 1 0 385.514 4.376 10 0 GIAERO c1ccc(COc2ccc(C[NH2+][C@@H]3CCCN(Cc4ccccn4)C3)cc2)cc1 ZINC000020203970 210320858 /nfs/dbraw/zinc/32/08/58/210320858.db2.gz USXJNBXWOZIOTC-XMMPIXPASA-N 1 0 387.527 4.415 10 0 GIAERO CCOCc1cc(CN2CCC[C@H]([N@@H+]3CCc4ccccc4C3)C2)ccc1OC ZINC000020149552 210319921 /nfs/dbraw/zinc/31/99/21/210319921.db2.gz QLOVANYUEHBDMB-DEOSSOPVSA-N 1 0 394.559 4.254 10 0 GIAERO Cc1ccccc1N1CCC([NH2+][C@@H]2CCCc3c2cnn3-c2ccccn2)CC1 ZINC000011817150 221127697 /nfs/dbraw/zinc/12/76/97/221127697.db2.gz CFSRGWHOIOVSCY-OAQYLSRUSA-N 1 0 387.531 4.212 10 0 GIAERO OC[C@@]1(Cc2ccccc2F)CCC[N@H+](Cc2ccc3cccc(F)c3n2)C1 ZINC000011932980 221137660 /nfs/dbraw/zinc/13/76/60/221137660.db2.gz KUDJXWSCKLXUNL-HSZRJFAPSA-N 1 0 382.454 4.330 10 0 GIAERO [NH3+]CC1CCN(c2cc(-c3ccccn3)nc(-c3cccc(Cl)c3)n2)CC1 ZINC000073684599 527167906 /nfs/dbraw/zinc/16/79/06/527167906.db2.gz OGVZFZCEHJMVFJ-UHFFFAOYSA-N 1 0 379.895 4.034 10 0 GIAERO [NH3+]CC1CCN(c2cc(-c3cccnc3)nc(-c3ccc(Cl)cc3)n2)CC1 ZINC000073684666 527168058 /nfs/dbraw/zinc/16/80/58/527168058.db2.gz KYFWPQUMWOIXSI-UHFFFAOYSA-N 1 0 379.895 4.034 10 0 GIAERO CN(Cc1ccccc1)c1ncc2c(n1)CC(C)(C)C[C@H]2[NH2+]Cc1ccncc1 ZINC000011666069 570285176 /nfs/dbraw/zinc/28/51/76/570285176.db2.gz DOJJAERIQLLMOC-OAQYLSRUSA-N 1 0 387.531 4.311 10 0 GIAERO c1[nH]nc(C2CCCCC2)c1C[N@@H+]1CCC[C@H](Nc2ccc3c(c2)OCO3)C1 ZINC000012317873 570306649 /nfs/dbraw/zinc/30/66/49/570306649.db2.gz IUMGNUPJEAGLGD-IBGZPJMESA-N 1 0 382.508 4.263 10 0 GIAERO CC(C)(C)OC(=O)N[C@H]1CC[NH2+][C@@H](c2cccc(Br)c2Cl)C1 ZINC000675054145 570321691 /nfs/dbraw/zinc/32/16/91/570321691.db2.gz LYDFMSWPQFNKPM-GXFFZTMASA-N 1 0 389.721 4.420 10 0 GIAERO CC(C)(C)OC(=O)N[C@H]1CC2(CC[NH2+]CC2)Oc2cc(Cl)c(Cl)cc21 ZINC000675070996 570906997 /nfs/dbraw/zinc/90/69/97/570906997.db2.gz VGIMYRCWDOMPMF-AWEZNQCLSA-N 1 0 387.307 4.464 10 0 GIAERO COc1cc(C[N@@H+]2CCC[C@](CO)(CCCc3ccccc3)C2)cc(OC)c1O ZINC000015072016 210147020 /nfs/dbraw/zinc/14/70/20/210147020.db2.gz ICLIJBVNHJPKBH-XMMPIXPASA-N 1 0 399.531 4.007 10 0 GIAERO Cc1nc2ccccc2nc1C[N@@H+]1CCC[C@](CO)(CCc2ccccc2)C1 ZINC000014960609 210132727 /nfs/dbraw/zinc/13/27/27/210132727.db2.gz CZEWECHOFUFVOV-DEOSSOPVSA-N 1 0 375.516 4.146 10 0 GIAERO C[C@H](Cc1ccc(I)cc1)[NH2+]CCCc1ccccc1 ZINC000013735984 210085840 /nfs/dbraw/zinc/08/58/40/210085840.db2.gz NVVHZMXNPUHEAQ-OAHLLOKOSA-N 1 0 379.285 4.445 10 0 GIAERO O=C1N(CCc2ccccc2)C[C@@H]2C[C@@H](c3cccc4cnccc43)[N@@H+]3CCC[C@@]123 ZINC000012711045 209994730 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O=C([O-])c1cccc([C@@H]2CCC[N@H+](Cc3ccc(C[NH+]4CCCC4)s3)C2)c1 ZINC000095392237 211237822 /nfs/dbraw/zinc/23/78/22/211237822.db2.gz GOTBZHBSWQAORW-LJQANCHMSA-N 1 0 384.545 4.422 10 0 GIAERO CC(C)(C)OC(=O)N1CCC2(C[C@H]([NH3+])c3cc(Br)ccc32)CC1 ZINC000091302704 211190187 /nfs/dbraw/zinc/19/01/87/211190187.db2.gz LGXAYSNMSFYWKL-HNNXBMFYSA-N 1 0 381.314 4.121 10 0 GIAERO Cc1ncnc(N2CCC([C@H]3CC[N@H+](Cc4ccc(Cl)cc4)C3)CC2)c1C ZINC000072122415 211071606 /nfs/dbraw/zinc/07/16/06/211071606.db2.gz PNNLMZRSRUGZKQ-FQEVSTJZSA-N 1 0 384.955 4.485 10 0 GIAERO O[C@@H]1CCCN(c2nc3cc(Cl)ccc3cc2C[NH2+]Cc2cccs2)C1 ZINC000020542908 210346475 /nfs/dbraw/zinc/34/64/75/210346475.db2.gz WKURTJIGCLZHGH-QGZVFWFLSA-N 1 0 387.936 4.201 10 0 GIAERO Cc1c(C[N@@H+]2CCC[C@@H](Nc3ccc4c(c3)OCO4)C2)c2ccccc2n1C ZINC000011821583 221129463 /nfs/dbraw/zinc/12/94/63/221129463.db2.gz MVOBGJGWKHBRBH-GOSISDBHSA-N 1 0 377.488 4.292 10 0 GIAERO COc1ccc(C[NH2+][C@H]2CCCN(c3nc(C)c4ccc(C)cc4n3)CC2)cc1 ZINC000012183614 221162268 /nfs/dbraw/zinc/16/22/68/221162268.db2.gz CJNMLGSDANUQRM-FQEVSTJZSA-N 1 0 390.531 4.404 10 0 GIAERO Clc1cccc(-c2nc(NC[C@H]3CCC[NH2+]C3)cc(-c3ccccn3)n2)c1 ZINC000073684885 526972630 /nfs/dbraw/zinc/97/26/30/526972630.db2.gz BFFBKLMTIPXTCN-HNNXBMFYSA-N 1 0 379.895 4.271 10 0 GIAERO Clc1cccc(-c2nc(NC[C@@H]3CCC[NH2+]C3)cc(-c3cccnc3)n2)c1 ZINC000073684878 526972667 /nfs/dbraw/zinc/97/26/67/526972667.db2.gz ILSVWCVCQFFCDH-OAHLLOKOSA-N 1 0 379.895 4.271 10 0 GIAERO FC(F)(F)c1ccc(-c2nc(N[C@@H]3CCC[NH2+]C3)cc(-c3ccncc3)n2)cc1 ZINC000073685230 527681003 /nfs/dbraw/zinc/68/10/03/527681003.db2.gz ZIOJJHCBQSXKPU-QGZVFWFLSA-N 1 0 399.420 4.388 10 0 GIAERO COc1ccc2[nH]c(C[NH+]3CCC(CCC(=O)N4CCCC4)CC3)c(C)c2c1 ZINC000012302568 570298461 /nfs/dbraw/zinc/29/84/61/570298461.db2.gz ZGWVKURWFWYTPN-UHFFFAOYSA-N 1 0 383.536 4.100 10 0 GIAERO CC(C)(C)OC(=O)N[C@@H]1CC[NH2+][C@@H](c2cccc(Br)c2Cl)C1 ZINC000675054149 570321504 /nfs/dbraw/zinc/32/15/04/570321504.db2.gz LYDFMSWPQFNKPM-ZWNOBZJWSA-N 1 0 389.721 4.420 10 0 GIAERO COc1cccc([C@H]2C[N@H+](Cc3ccco3)C[C@@H]2CN(CC(C)C)C(C)=O)c1 ZINC000034740279 570327368 /nfs/dbraw/zinc/32/73/68/570327368.db2.gz JAWLKVGQWHPKTF-NFBKMPQASA-N 1 0 384.520 4.008 10 0 GIAERO CC(C)(C)OC(=O)N[C@H]1CC[NH2+][C@H](c2ccc(Cl)c(Br)c2)C1 ZINC000675055107 570375236 /nfs/dbraw/zinc/37/52/36/570375236.db2.gz PZYITSARZHWWPR-FZMZJTMJSA-N 1 0 389.721 4.420 10 0 GIAERO CC(C)(C)OC(=O)N[C@@H]1CC[NH2+][C@H](c2ccc(Cl)c(Br)c2)C1 ZINC000675055108 570375315 /nfs/dbraw/zinc/37/53/15/570375315.db2.gz PZYITSARZHWWPR-RISCZKNCSA-N 1 0 389.721 4.420 10 0 GIAERO CCCCOC(C(=O)O[C@H]1CCC[N@H+](C)C1)(c1ccccc1)c1ccccc1 ZINC000002035683 212261293 /nfs/dbraw/zinc/26/12/93/212261293.db2.gz MQYCDVVWILMXKT-QFIPXVFZSA-N 1 0 381.516 4.384 10 0 GIAERO CCCCOC(=O)c1ccc(-n2nc(OCCC[NH+](C)C)c3ccccc32)cc1 ZINC000002016367 212144442 /nfs/dbraw/zinc/14/44/42/212144442.db2.gz ZNHBGQCKVQVSPG-UHFFFAOYSA-N 1 0 395.503 4.313 10 0 GIAERO COc1cc2c(cc1OC)[C@H](O)[C@H](CC1CC[NH+](Cc3ccccc3)CC1)C2 ZINC000006483864 220936567 /nfs/dbraw/zinc/93/65/67/220936567.db2.gz UGTUAFCYSWJIHS-HYBUGGRVSA-N 1 0 381.516 4.212 10 0 in-vitro GIAERO CC[N@H+](Cc1ccncc1)[C@@H]1CCCN(C(=O)c2ccc(-c3ccco3)cc2)C1 ZINC000011873513 221133079 /nfs/dbraw/zinc/13/30/79/221133079.db2.gz AZCGWDRVDSNLGQ-JOCHJYFZSA-N 1 0 389.499 4.468 10 0 GIAERO CN(Cc1ccccc1)c1ncc2c(n1)CC(C)(C)C[C@@H]2[NH2+]Cc1ccncc1 ZINC000011666073 221119843 /nfs/dbraw/zinc/11/98/43/221119843.db2.gz DOJJAERIQLLMOC-NRFANRHFSA-N 1 0 387.531 4.311 10 0 GIAERO Cc1c([C@@H](C)[NH2+]Cc2cccn2-c2ccccn2)cnn1-c1ccc(F)cc1F ZINC000012319938 221181461 /nfs/dbraw/zinc/18/14/61/221181461.db2.gz VJNQIIAIYZDYAH-OAHLLOKOSA-N 1 0 393.441 4.495 10 0 GIAERO CC[N@H+](Cc1ccncc1)[C@@H]1CCCN(C(=O)CCCCc2ccccc2)C1 ZINC000012435620 221193975 /nfs/dbraw/zinc/19/39/75/221193975.db2.gz YOBXLMMZRBJPAK-HSZRJFAPSA-N 1 0 379.548 4.308 10 0 GIAERO COc1ccc(C[N@@H+]2CC[C@H]3[C@H](CCC(=O)N3CC3CCCCC3)C2)cc1C ZINC000014995758 221324557 /nfs/dbraw/zinc/32/45/57/221324557.db2.gz GMFHTHSMLMHCLI-YADHBBJMSA-N 1 0 384.564 4.397 10 0 GIAERO COc1ccc(C(=O)[C@H](c2ccc(OC)cc2)N2Cc3ccccc3C2=[NH2+])cc1 ZINC000026507220 221643124 /nfs/dbraw/zinc/64/31/24/221643124.db2.gz KWBHSTYBIYNUDM-QFIPXVFZSA-N 1 0 386.451 4.469 10 0 GIAERO CSc1ncc(C[NH2+][C@@H]2CCCc3c2cnn3-c2cc(C)cc(C)c2)cn1 ZINC000055133974 222015804 /nfs/dbraw/zinc/01/58/04/222015804.db2.gz VMCRYAQBHXRUGQ-LJQANCHMSA-N 1 0 379.533 4.168 10 0 GIAERO CCCNC(=O)c1cccc(C[NH2+]Cc2c[nH]nc2-c2cc3ccccc3o2)c1 ZINC000060044181 222057798 /nfs/dbraw/zinc/05/77/98/222057798.db2.gz LPPRISLJTZVYBV-UHFFFAOYSA-N 1 0 388.471 4.253 10 0 GIAERO Clc1ccc(Cn2c3ccccc3nc2N2CCC[NH2+]CC2)cc1Cl ZINC000095073865 222328530 /nfs/dbraw/zinc/32/85/30/222328530.db2.gz VKZRZDAGPICQOK-UHFFFAOYSA-N 1 0 375.303 4.191 10 0 GIAERO CCCCN1CCc2nc[nH]c2C12CC[NH+](Cc1ccnc3ccccc13)CC2 ZINC000095502888 222337042 /nfs/dbraw/zinc/33/70/42/222337042.db2.gz RBNONCXIPVOPKX-UHFFFAOYSA-N 1 0 389.547 4.107 10 0 GIAERO Cc1cccc([C@H]2C[C@H](C(=O)NCC3CC3)C[N@H+](Cc3ccc(F)cc3)C2)c1 ZINC000034733566 570325795 /nfs/dbraw/zinc/32/57/95/570325795.db2.gz BNWPUEGLJISHOA-VXKWHMMOSA-N 1 0 380.507 4.266 10 0 GIAERO Cc1nc(-c2ccc(C(=O)Nc3ccc(C[NH+]4CCCCC4)cc3)cc2)no1 ZINC000033254191 570862376 /nfs/dbraw/zinc/86/23/76/570862376.db2.gz LIAUGASOWRCNCP-UHFFFAOYSA-N 1 0 376.460 4.283 10 0 GIAERO O=C1CC[C@@H]2C[N@H+](Cc3cccc4nccnc34)CC[C@@H]2N1CC1CCCCC1 ZINC000299767722 570893362 /nfs/dbraw/zinc/89/33/62/570893362.db2.gz JYLCGORIEUUALH-KNQAVFIVSA-N 1 0 392.547 4.023 10 0 GIAERO CC(C)(C)OC(=O)N[C@@H]1CC2(CC[NH2+]CC2)Oc2cc(Cl)c(Cl)cc21 ZINC000675070999 570906971 /nfs/dbraw/zinc/90/69/71/570906971.db2.gz VGIMYRCWDOMPMF-CQSZACIVSA-N 1 0 387.307 4.464 10 0 GIAERO COc1ccc([C@@H]2C[C@H]3CN(Cc4ccc(C)o4)C(=O)[C@]34CCC[N@H+]24)c(C)c1C ZINC000011813281 221125997 /nfs/dbraw/zinc/12/59/97/221125997.db2.gz IPPICBFJUJDMSF-XZOYJPPVSA-N 1 0 394.515 4.151 10 0 GIAERO COc1ccc(-c2n[nH]cc2C[NH+]2CCC(OCc3ccccc3)CC2)c(F)c1 ZINC000011935613 221138594 /nfs/dbraw/zinc/13/85/94/221138594.db2.gz OLVOFSASJQXNDH-UHFFFAOYSA-N 1 0 395.478 4.406 10 0 GIAERO CC[N@H+](Cc1ccncc1)[C@H]1CCCN(C(=O)CCCCc2ccccc2)C1 ZINC000012435622 221193872 /nfs/dbraw/zinc/19/38/72/221193872.db2.gz YOBXLMMZRBJPAK-QHCPKHFHSA-N 1 0 379.548 4.308 10 0 GIAERO O=C(Nc1ccc(-n2cccn2)cc1)[C@@H]1CCC[N@@H+]1Cc1cccc2cccnc21 ZINC000012579724 221209960 /nfs/dbraw/zinc/20/99/60/221209960.db2.gz RPTIRQMECGJMFY-QFIPXVFZSA-N 1 0 397.482 4.024 10 0 GIAERO COc1ccc(-c2nn(-c3ccccc3)cc2C[NH2+]CC2CCOCC2)c(F)c1 ZINC000012386565 221187461 /nfs/dbraw/zinc/18/74/61/221187461.db2.gz YRBSYALJQDAPLL-UHFFFAOYSA-N 1 0 395.478 4.203 10 0 GIAERO CC(=O)c1[nH]c(C)c(C(=O)N2CC[C@]3(C2)CCC[N@H+](CC2CCCCC2)C3)c1C ZINC000012594543 221213385 /nfs/dbraw/zinc/21/33/85/221213385.db2.gz WAROQFHSPXMSNQ-XMMPIXPASA-N 1 0 399.579 4.343 10 0 GIAERO CCN(Cc1cccc2c1OCO2)C[C@H]1CCC[N@H+](CCc2cccc(F)c2)C1 ZINC000015070125 221329851 /nfs/dbraw/zinc/32/98/51/221329851.db2.gz WDBUEJUIEXAHSN-HXUWFJFHSA-N 1 0 398.522 4.331 10 0 GIAERO CN(Cc1ccncc1)C[C@@H]1CCC[N@H+](CCc2cccc(C(F)(F)F)c2)C1 ZINC000015074461 221331806 /nfs/dbraw/zinc/33/18/06/221331806.db2.gz OHSPSYPAXURQKT-FQEVSTJZSA-N 1 0 391.481 4.487 10 0 GIAERO C[C@H](CNC(=O)C[N@@H+]1CC[C@H](c2ccccc2)C1)c1nc2ccccc2s1 ZINC000050963145 222003936 /nfs/dbraw/zinc/00/39/36/222003936.db2.gz BMFDSTYQPNLEHW-AEFFLSMTSA-N 1 0 379.529 4.006 10 0 GIAERO COC(=O)c1ccc(C[N@@H+]2CC[C@@]3(C2)CCCN(Cc2ccccc2F)C3)cc1 ZINC000055252504 222017313 /nfs/dbraw/zinc/01/73/13/222017313.db2.gz LUQDHILYRBXXNN-DEOSSOPVSA-N 1 0 396.506 4.100 10 0 GIAERO COc1ccc(CC[NH2+]Cc2cccc(O)c2OC)cc1OCc1ccccc1 ZINC000071973877 222201996 /nfs/dbraw/zinc/20/19/96/222201996.db2.gz VCCNEXHKFSCNGG-UHFFFAOYSA-N 1 0 393.483 4.321 10 0 GIAERO COc1ccc2c(c1Oc1ccccc1)[C@]13CC[N@H+](C)[C@H](C2)[C@@H]1CCC(=O)C3 ZINC000077312337 222278373 /nfs/dbraw/zinc/27/83/73/222278373.db2.gz GUMLCSIEVNHVBR-ROKPMTFOSA-N 1 0 377.484 4.355 10 0 in-vitro GIAERO [NH3+]CC1CCN(c2cc(-c3ccccn3)nc(-c3ccc(Cl)cc3)n2)CC1 ZINC000073684671 527167484 /nfs/dbraw/zinc/16/74/84/527167484.db2.gz HLKYCPPDCPLAKH-UHFFFAOYSA-N 1 0 379.895 4.034 10 0 GIAERO FC(F)(F)c1ccc(-c2nc(N[C@H]3CCC[NH2+]C3)cc(-c3ccccn3)n2)cc1 ZINC000073685244 527681653 /nfs/dbraw/zinc/68/16/53/527681653.db2.gz CBOIMHYUNVARJQ-INIZCTEOSA-N 1 0 399.420 4.388 10 0 GIAERO CCOc1ccc([C@@H]([NH3+])c2cc(I)ccc2Cl)cc1 ZINC000504808030 528600260 /nfs/dbraw/zinc/60/02/60/528600260.db2.gz DVGLQNOLBOIIBW-OAHLLOKOSA-N 1 0 387.648 4.391 10 0 GIAERO CCC(=O)N(c1cccc(C)c1)C1CC[NH+](Cc2ccc(O)c(OC)c2)CC1 ZINC000096281071 570613677 /nfs/dbraw/zinc/61/36/77/570613677.db2.gz GCYGGGQCRRONMV-UHFFFAOYSA-N 1 0 382.504 4.117 10 0 GIAERO O=C(CCC[NH+]1CCN(c2cccc(Cl)c2)CC1)Nc1ccc(F)cc1F ZINC000028647146 212158244 /nfs/dbraw/zinc/15/82/44/212158244.db2.gz WWHHTJIYLODCQO-UHFFFAOYSA-N 1 0 393.865 4.159 10 0 GIAERO Cc1nccn1-c1ccc(NC(=O)[C@@H]2CCC[N@H+](Cc3ccsc3)C2)cc1 ZINC000011818917 212077958 /nfs/dbraw/zinc/07/79/58/212077958.db2.gz UZMFMUJVDPIVQK-GOSISDBHSA-N 1 0 380.517 4.093 10 0 GIAERO c1ccc(CC[N@@H+]2CCC[C@@]3(CCN(Cc4ccc5nsnc5c4)C3)C2)cc1 ZINC000011840925 221131076 /nfs/dbraw/zinc/13/10/76/221131076.db2.gz ZDOACAQBTZYMMC-HSZRJFAPSA-N 1 0 392.572 4.222 10 0 GIAERO O[C@@H](c1ccccc1)C1CC[NH+](Cc2c[nH]nc2-c2ccc(F)cc2F)CC1 ZINC000011663905 221120053 /nfs/dbraw/zinc/12/00/53/221120053.db2.gz MQTZSRSXOUCATO-QFIPXVFZSA-N 1 0 383.442 4.301 10 0 GIAERO COc1ccc(C[NH2+][C@@H]2CCCN(c3nc(C)c4ccc(C)cc4n3)CC2)cc1 ZINC000012183611 221162868 /nfs/dbraw/zinc/16/28/68/221162868.db2.gz CJNMLGSDANUQRM-HXUWFJFHSA-N 1 0 390.531 4.404 10 0 GIAERO Cc1ncoc1C(=O)N1CCC([C@@H]2CC[N@H+](Cc3ccc(Cl)cc3)C2)CC1 ZINC000012469964 221199333 /nfs/dbraw/zinc/19/93/33/221199333.db2.gz JLDTZUHDQQVVSS-GOSISDBHSA-N 1 0 387.911 4.011 10 0 GIAERO O=C(Nc1ccc(-n2cccn2)cc1)[C@H]1CCC[N@@H+]1Cc1cccc2cccnc21 ZINC000012579731 221209798 /nfs/dbraw/zinc/20/97/98/221209798.db2.gz RPTIRQMECGJMFY-JOCHJYFZSA-N 1 0 397.482 4.024 10 0 GIAERO COc1ccc(C(=O)[C@@H]2CCC[N@H+](Cc3cc4ccccc4[nH]3)C2)cc1OC ZINC000012744075 221223240 /nfs/dbraw/zinc/22/32/40/221223240.db2.gz YISQIPIEBQJANC-GOSISDBHSA-N 1 0 378.472 4.280 10 0 GIAERO COc1ccc(CN2C[C@@H]3C[C@@H](c4cccc(Cl)c4)[N@@H+]4CCC[C@@]34C2=O)cc1 ZINC000012835949 221236804 /nfs/dbraw/zinc/23/68/04/221236804.db2.gz WYYPBAQQJKONBD-HARLFGEKSA-N 1 0 396.918 4.287 10 0 GIAERO CC[NH+](CC)CCCNCc1ccc(OCc2ccc(Cl)nc2)c(OC)c1 ZINC000013734450 221285917 /nfs/dbraw/zinc/28/59/17/221285917.db2.gz KGVCSCUNCGPHCR-UHFFFAOYSA-N 1 0 391.943 4.144 10 0 GIAERO O=C(OCC1c2ccccc2-c2ccccc21)N1CCC2(CC[NH2+]CC2)CC1 ZINC000095937846 222360608 /nfs/dbraw/zinc/36/06/08/222360608.db2.gz DDQBERGDXPTJNV-UHFFFAOYSA-N 1 0 376.500 4.401 10 0 GIAERO COc1ccccc1N1CCN(C(=[NH2+])Nc2ccc(Cl)c(Cl)c2)CC1 ZINC000101140201 222467487 /nfs/dbraw/zinc/46/74/87/222467487.db2.gz IJEPCVKPPXQPBQ-UHFFFAOYSA-N 1 0 379.291 4.171 10 0 GIAERO Clc1ccc(-c2nc(NCC3CC[NH2+]CC3)cc(-c3ccccn3)n2)cc1 ZINC000073684433 526933939 /nfs/dbraw/zinc/93/39/39/526933939.db2.gz YQPWDGMLALKZIJ-UHFFFAOYSA-N 1 0 379.895 4.271 10 0 GIAERO CC(C)(C)OC(=O)N[C@H]1CC[NH2+][C@@H](c2cc(Br)ccc2Cl)C1 ZINC000675055032 570375239 /nfs/dbraw/zinc/37/52/39/570375239.db2.gz PMSALYWXGVFRLM-SMDDNHRTSA-N 1 0 389.721 4.420 10 0 GIAERO CC(C)(C)OC(=O)N[C@@H]1CC[NH2+][C@@H](c2cc(Br)ccc2Cl)C1 ZINC000675055017 570375329 /nfs/dbraw/zinc/37/53/29/570375329.db2.gz PMSALYWXGVFRLM-BXUZGUMPSA-N 1 0 389.721 4.420 10 0 GIAERO Cc1oc(-c2cccc(Cl)c2)nc1C[N@H+]1CCC[C@H](C(=O)NC(C)C)C1 ZINC000005056223 570407331 /nfs/dbraw/zinc/40/73/31/570407331.db2.gz SNARZCHYIMJFFD-INIZCTEOSA-N 1 0 375.900 4.040 10 0 GIAERO CN(C)c1nc(N2CCCC2)ncc1NC(=O)c1ccc(-c2ccccc2)cc1 ZINC000224352165 570450055 /nfs/dbraw/zinc/45/00/55/570450055.db2.gz DXAUQJYODXSOOR-UHFFFAOYSA-N 1 0 387.487 4.062 10 0 GIAERO COCCC[N@@H+](Cc1cccn1Cc1ccccc1F)C[C@H](O)c1ccccc1 ZINC000035840629 570463281 /nfs/dbraw/zinc/46/32/81/570463281.db2.gz XRTZWDBAIPVGMY-DEOSSOPVSA-N 1 0 396.506 4.248 10 0 GIAERO CC(C)(C)OC(=O)N[C@H]1CC[NH2+][C@@H](c2cc(Cl)ccc2Br)C1 ZINC000675055714 570899758 /nfs/dbraw/zinc/89/97/58/570899758.db2.gz WWGJHOGBAQNVEM-SMDDNHRTSA-N 1 0 389.721 4.420 10 0 GIAERO CCC[N@H+](C)C[C@H](CO)NC(c1ccccc1)(c1ccccc1)c1ccccc1 ZINC000675058541 570903134 /nfs/dbraw/zinc/90/31/34/570903134.db2.gz KWBVKLYLULMNBC-RUZDIDTESA-N 1 0 388.555 4.271 10 0 GIAERO CCOc1c(OC)cccc1C(=O)NC1C[C@H]2CC[C@@H](C1)[N@H+]2Cc1ccccc1 ZINC000033885223 212159834 /nfs/dbraw/zinc/15/98/34/212159834.db2.gz JVVKYFRUPGYNLQ-IHWFROFDSA-N 1 0 394.515 4.019 10 0 GIAERO c1ccc(CN2C[C@H]3COC[C@@H](C2)C3(c2ccccc2)[NH+]2CCCCC2)cc1 ZINC000031476179 212157819 /nfs/dbraw/zinc/15/78/19/212157819.db2.gz PIWVKWBMDDFZNZ-XMGLRAKGSA-N 1 0 376.544 4.146 10 0 GIAERO COc1ccc(C2=C(c3ccc(OC)c(OC)c3)C[N@@H+]3CCC[C@H]3C2)cc1OC ZINC000014695993 212116802 /nfs/dbraw/zinc/11/68/02/212116802.db2.gz MXMHNOVMTJDCLE-SFHVURJKSA-N 1 0 395.499 4.500 10 0 GIAERO Cc1cccc(C[N@@H+]2CCC[C@]3(CCN(Cc4ccc(-c5cc[nH]n5)o4)C3)C2)c1 ZINC000012306684 221179052 /nfs/dbraw/zinc/17/90/52/221179052.db2.gz HAGMENRAMAZDTA-DEOSSOPVSA-N 1 0 390.531 4.466 10 0 GIAERO OCC1(CCOc2ccccc2)CC[NH+](Cc2ccc3ccccc3n2)CC1 ZINC000012315479 221179485 /nfs/dbraw/zinc/17/94/85/221179485.db2.gz TVGNDAIKSZSKMZ-UHFFFAOYSA-N 1 0 376.500 4.278 10 0 GIAERO O=C(CCC1CCN(C(=O)C2([NH+]3CCCC3)CCCC2)CC1)Nc1ccccc1 ZINC000012192943 221165558 /nfs/dbraw/zinc/16/55/58/221165558.db2.gz VSRHQXXSWKTWSF-UHFFFAOYSA-N 1 0 397.563 4.053 10 0 GIAERO COc1ccc(C(=O)[C@H]2CCC[N@H+](Cc3cc4ccccc4[nH]3)C2)cc1OC ZINC000012744079 221223367 /nfs/dbraw/zinc/22/33/67/221223367.db2.gz YISQIPIEBQJANC-SFHVURJKSA-N 1 0 378.472 4.280 10 0 GIAERO Cn1cc(C[N@@H+]2CCCC[C@H]2CO)c(-c2ccc(Oc3ccccc3)cc2)n1 ZINC000012589036 221211586 /nfs/dbraw/zinc/21/15/86/221211586.db2.gz QNJFHKLVLNKAQV-FQEVSTJZSA-N 1 0 377.488 4.226 10 0 GIAERO CC[NH+]1CCN(c2nc3ccccc3c(NCc3ccccc3Cl)n2)CC1 ZINC000072260574 136167774 /nfs/dbraw/zinc/16/77/74/136167774.db2.gz LBSWKNUWDQTIED-UHFFFAOYSA-N 1 0 381.911 4.037 10 0 GIAERO Cc1ccccc1N1CCN([C@H]2CCC[N@H+](C/C=C/c3ccccc3)C2)CC1 ZINC000022914597 136202733 /nfs/dbraw/zinc/20/27/33/136202733.db2.gz UECFVEPKWXGUHI-SZIFGRNDSA-N 1 0 375.560 4.295 10 0 GIAERO CCCCCN(C1=[NH+]CCN1)c1c(Br)cccc1Br ZINC000028232760 221671545 /nfs/dbraw/zinc/67/15/45/221671545.db2.gz VNFJJGWFOPVWLD-UHFFFAOYSA-N 1 0 389.135 4.167 10 0 GIAERO CNC(=O)[C@H]1CCC[N@H+](Cc2cn(C)nc2-c2ccc(C3CCCCC3)cc2)C1 ZINC000072467967 222262498 /nfs/dbraw/zinc/26/24/98/222262498.db2.gz YTCHHUKCDGWZPT-NRFANRHFSA-N 1 0 394.563 4.093 10 0 GIAERO [NH3+]CC1CCC(C(=O)Oc2ccc(CCC(=O)OCc3ccccc3)cc2)CC1 ZINC000000901689 560179749 /nfs/dbraw/zinc/17/97/49/560179749.db2.gz LPWHBGUXJFSETQ-UHFFFAOYSA-N 1 0 395.499 4.033 10 0 in-vitro GIAERO O=C([C@@H]1CCc2cc(Cl)c(Cl)cc21)N1CCSC[C@H]1C[NH+]1CCCC1 ZINC000013890205 212149987 /nfs/dbraw/zinc/14/99/87/212149987.db2.gz RJMVKKVRRJUURW-HUUCEWRRSA-N 1 0 399.387 4.063 10 0 GIAERO CCOc1ccc2nc(C[N@@H+]3CCC[C@H](CCC(=O)N4CCCC4)C3)ccc2c1 ZINC000011753609 221124651 /nfs/dbraw/zinc/12/46/51/221124651.db2.gz RXYMAYUGWFKFDA-LJQANCHMSA-N 1 0 395.547 4.248 10 0 GIAERO CC[N@H+](Cc1ccncc1)[C@H]1CCCN(C(=O)c2ccc(-c3ccco3)cc2)C1 ZINC000011873514 221133665 /nfs/dbraw/zinc/13/36/65/221133665.db2.gz AZCGWDRVDSNLGQ-QFIPXVFZSA-N 1 0 389.499 4.468 10 0 GIAERO COc1cccc(C[C@@]2(CO)CCC[N@H+](Cc3ccc4ccccc4n3)C2)c1 ZINC000011668179 221119723 /nfs/dbraw/zinc/11/97/23/221119723.db2.gz PUFXIWHKZCRJRG-DEOSSOPVSA-N 1 0 376.500 4.061 10 0 GIAERO Cc1ccccc1CN1C[C@@H]2C[C@@H](c3c[nH]c4ccccc43)[N@@H+]3CCC[C@@]23C1=O ZINC000012031094 221143323 /nfs/dbraw/zinc/14/33/23/221143323.db2.gz FVIWLZPDSUELMD-QXWFJRNPSA-N 1 0 385.511 4.414 10 0 GIAERO C[C@H](C1CCN(Cc2nc(Cc3ccccc3Cl)no2)CC1)[NH+]1CCCC1 ZINC000012030081 221143930 /nfs/dbraw/zinc/14/39/30/221143930.db2.gz FAMFPYTZTGPXAJ-MRXNPFEDSA-N 1 0 388.943 4.010 10 0 GIAERO Cc1ccc(C[NH+]2CCC3(C[C@@H]3C(=O)NCCc3ccccc3)CC2)c(C)c1 ZINC000012052270 221144616 /nfs/dbraw/zinc/14/46/16/221144616.db2.gz HOFMEKWWJRZQLW-HSZRJFAPSA-N 1 0 376.544 4.264 10 0 GIAERO O=C(CCC1CCCC1)NC[C@H]1CCC2(CC[NH+](Cc3ccccc3)CC2)O1 ZINC000012160871 221161202 /nfs/dbraw/zinc/16/12/02/221161202.db2.gz TVMXGUCBAZAJRE-JOCHJYFZSA-N 1 0 384.564 4.287 10 0 GIAERO Cc1nc(N2CCC[C@H]([NH2+]CCc3ccccc3F)CC2)nc2ccc(F)cc12 ZINC000014990035 221325528 /nfs/dbraw/zinc/32/55/28/221325528.db2.gz OGIKZTPZDOJDRQ-IBGZPJMESA-N 1 0 396.485 4.408 10 0 GIAERO CN(Cc1ccncc1)C[C@H]1CCC[N@H+](CCc2cccc(C(F)(F)F)c2)C1 ZINC000015074462 221331123 /nfs/dbraw/zinc/33/11/23/221331123.db2.gz OHSPSYPAXURQKT-HXUWFJFHSA-N 1 0 391.481 4.487 10 0 GIAERO CC[NH+](CC)CCn1c2ccccc2nc1NC(=O)Nc1ccc(F)cc1F ZINC000032502532 221721878 /nfs/dbraw/zinc/72/18/78/221721878.db2.gz GLFUTJJAYVOISP-UHFFFAOYSA-N 1 0 387.434 4.300 10 0 GIAERO O[C@@H](COCc1ccccc1)C[N@H+](Cc1ccsc1)Cc1ccc(F)cc1 ZINC000036031168 221840147 /nfs/dbraw/zinc/84/01/47/221840147.db2.gz FZZSAGCUPJGVBR-JOCHJYFZSA-N 1 0 385.504 4.467 10 0 GIAERO Cc1cccc(-c2ncc(C[NH2+]CCc3nccc(-c4ccccc4)n3)cn2)c1 ZINC000055401457 222023357 /nfs/dbraw/zinc/02/33/57/222023357.db2.gz HMLXLSXIAWWOCE-UHFFFAOYSA-N 1 0 381.483 4.241 10 0 GIAERO COc1ccc([C@@H]([NH2+]Cc2c[nH]nc2-c2ccc(F)cc2)c2ccncc2)cc1 ZINC000055393256 222020291 /nfs/dbraw/zinc/02/02/91/222020291.db2.gz UPIKTLMHOSREGH-JOCHJYFZSA-N 1 0 388.446 4.499 10 0 GIAERO Nc1ccc2c(c1)C=[NH+]CCN2C(=O)c1cccc2c(Br)cccc12 ZINC000073642322 222270721 /nfs/dbraw/zinc/27/07/21/222270721.db2.gz IQZMIDBGORIZOZ-UHFFFAOYSA-N 1 0 394.272 4.264 10 0 GIAERO CCc1c(C)nc(-c2ccc(C(F)(F)F)cc2)nc1NCC1CC[NH2+]CC1 ZINC000073684397 523708097 /nfs/dbraw/zinc/70/80/97/523708097.db2.gz ZKTOMQINIGBBDD-UHFFFAOYSA-N 1 0 378.442 4.445 10 0 GIAERO [NH3+]C1CCN(c2cc(-c3ccccn3)nc(-c3ccc(C(F)(F)F)cc3)n2)CC1 ZINC000073663206 527143765 /nfs/dbraw/zinc/14/37/65/527143765.db2.gz GKVAGGGADZTNAT-UHFFFAOYSA-N 1 0 399.420 4.152 10 0 GIAERO Cc1ccc(N(C2CC[NH+](CC(C)C)CC2)S(=O)(=O)c2ccccc2)cc1 ZINC000034683768 570301361 /nfs/dbraw/zinc/30/13/61/570301361.db2.gz XHLSEPFSGBFLEU-UHFFFAOYSA-N 1 0 386.561 4.311 10 0 GIAERO O[C@H](COCc1ccco1)C[N@H+](Cc1ccsc1)Cc1ccc(F)cc1 ZINC000036031174 570517897 /nfs/dbraw/zinc/51/78/97/570517897.db2.gz OAGYCEBPECVNCK-IBGZPJMESA-N 1 0 375.465 4.060 10 0 GIAERO CCc1ccccc1Nc1cc(C(=O)NCC[NH+]2CCCC2)c2ccccc2n1 ZINC000004910385 570897365 /nfs/dbraw/zinc/89/73/65/570897365.db2.gz GFBWYGWBIRWNNL-UHFFFAOYSA-N 1 0 388.515 4.366 10 0 GIAERO OC[C@@H](C[NH+]1CCCC1)NC(c1ccccc1)(c1ccccc1)c1ccccc1 ZINC000675058426 570903273 /nfs/dbraw/zinc/90/32/73/570903273.db2.gz FOJAUYLDNUKRJS-RUZDIDTESA-N 1 0 386.539 4.025 10 0 GIAERO NC(=O)[C@H]1CCC[N@H+](CCCCOc2ccccc2/C=C/c2ccccc2)C1 ZINC000027729770 212157140 /nfs/dbraw/zinc/15/71/40/212157140.db2.gz MYZHBNIWWIIDNL-FRFYRWIFSA-N 1 0 378.516 4.213 10 0 GIAERO Cc1nc(N2CCC[C@@H]([NH2+]Cc3cccc(F)c3)CC2)nc2ccc(F)cc12 ZINC000011910608 221135662 /nfs/dbraw/zinc/13/56/62/221135662.db2.gz YKXHPVZFBQKAAT-LJQANCHMSA-N 1 0 382.458 4.365 10 0 GIAERO CC[N@H+](Cc1ccncc1)[C@H]1CCCN(C(=O)c2csc3c2CCCC3)C1 ZINC000012443523 221194910 /nfs/dbraw/zinc/19/49/10/221194910.db2.gz JRQOWDPGTIOETB-SFHVURJKSA-N 1 0 383.561 4.149 10 0 GIAERO COc1cccc(-c2cnnc(NC[C@H](c3ccccc3)[NH+]3CCCCC3)n2)c1 ZINC000012715910 221221131 /nfs/dbraw/zinc/22/11/31/221221131.db2.gz IRUKYHJIBQFHQP-JOCHJYFZSA-N 1 0 389.503 4.186 10 0 GIAERO C[C@@H](CN1CCc2onc(-c3ccc(C(F)(F)F)cc3)c2C1)[NH+]1CCCC1 ZINC000067878259 222165804 /nfs/dbraw/zinc/16/58/04/222165804.db2.gz IWGNEBVCGRTBLZ-AWEZNQCLSA-N 1 0 379.426 4.203 10 0 GIAERO OCC[C@@H]1C[N@H+](Cc2cc3ccccc3s2)CCN1Cc1ccc(F)cc1 ZINC000095508634 222340964 /nfs/dbraw/zinc/34/09/64/222340964.db2.gz HCJAGWYIJGXFNN-HXUWFJFHSA-N 1 0 384.520 4.109 10 0 GIAERO C[N@H+](CCc1nn2c(nnc2-c2cc3ccccc3o2)s1)Cc1ccccc1 ZINC000096194084 222396613 /nfs/dbraw/zinc/39/66/13/222396613.db2.gz PFKPSAVOEXCXCC-UHFFFAOYSA-N 1 0 389.484 4.274 10 0 GIAERO CCc1c(C)nc(-c2ccc(C(F)(F)F)cc2)nc1NC[C@@H]1CCC[NH2+]C1 ZINC000073684959 523707510 /nfs/dbraw/zinc/70/75/10/523707510.db2.gz UCQIUALXHNTHIB-CQSZACIVSA-N 1 0 378.442 4.445 10 0 GIAERO Clc1ccc(-c2nc(NC[C@@H]3CCC[NH2+]C3)cc(-c3ccccn3)n2)cc1 ZINC000073685011 526934225 /nfs/dbraw/zinc/93/42/25/526934225.db2.gz WNWIQSXOAUXFLE-OAHLLOKOSA-N 1 0 379.895 4.271 10 0 GIAERO Clc1ccc(-c2nc(NC[C@@H]3CCC[NH2+]C3)cc(-c3ccncc3)n2)cc1 ZINC000073685002 526936437 /nfs/dbraw/zinc/93/64/37/526936437.db2.gz OTACRVAXFDMLIS-OAHLLOKOSA-N 1 0 379.895 4.271 10 0 GIAERO COc1ccc(-c2csc3ncnc(N4CCC([NH+]5CCCC5)CC4)c23)cc1 ZINC000052405791 536502282 /nfs/dbraw/zinc/50/22/82/536502282.db2.gz OERPSEYHFBUAHH-UHFFFAOYSA-N 1 0 394.544 4.432 10 0 GIAERO C[NH+]1CCN(CCCN2c3ccc(O)cc3Sc3ccc(Cl)cc32)CC1 ZINC000022061104 570303934 /nfs/dbraw/zinc/30/39/34/570303934.db2.gz BRUHMTGXYBUCRP-UHFFFAOYSA-N 1 0 389.952 4.286 10 0 in-vitro GIAERO Brc1cccc(-c2nnc3sc(C[NH+]4CCCCC4)cn32)c1 ZINC000002467007 570498476 /nfs/dbraw/zinc/49/84/76/570498476.db2.gz BLVXKIHPFDSIPN-UHFFFAOYSA-N 1 0 377.311 4.206 10 0 GIAERO CC(=O)N(CC[NH+](C)C)Cc1c(-c2ccccc2)noc1N(C)C1CCCCC1 ZINC000036249553 570586292 /nfs/dbraw/zinc/58/62/92/570586292.db2.gz SZFNDZKQHOVJAB-UHFFFAOYSA-N 1 0 398.551 4.021 10 0 GIAERO CC(C)(C)OC(=O)N[C@@H]1CC[NH2+][C@H](c2cc(Cl)ccc2Br)C1 ZINC000675055713 570899604 /nfs/dbraw/zinc/89/96/04/570899604.db2.gz WWGJHOGBAQNVEM-RISCZKNCSA-N 1 0 389.721 4.420 10 0 GIAERO COc1cccc([C@@H]2C[N@H+](Cc3ccco3)C[C@@H]2CN(CC(C)C)C(C)=O)c1 ZINC000105050445 570913646 /nfs/dbraw/zinc/91/36/46/570913646.db2.gz JAWLKVGQWHPKTF-OFNKIYASSA-N 1 0 384.520 4.008 10 0 GIAERO CCn1c2ccccc2n([C@@H]2CC[N@H+](CC3CCCCCCC3)C[C@H]2CO)c1=O ZINC000001483900 212247563 /nfs/dbraw/zinc/24/75/63/212247563.db2.gz MBGVUMXBUGIIBQ-LEWJYISDSA-N 1 0 399.579 4.039 10 0 in-vivo GIAERO CCC(=O)N(c1ccccc1)C1(COC)CC[NH+](CCc2ccccc2)CC1 ZINC000005768110 212148390 /nfs/dbraw/zinc/14/83/90/212148390.db2.gz GARXJOUQUSNOGK-UHFFFAOYSA-N 1 0 380.532 4.153 10 0 in-vivo GIAERO Cc1cccc(-c2nnc3sc(C4=CC[N@H+](Cc5ccccc5)CC4)nn32)c1 ZINC000226250596 212114752 /nfs/dbraw/zinc/11/47/52/212114752.db2.gz NEBBMWRMSKGIHB-UHFFFAOYSA-N 1 0 387.512 4.451 10 0 GIAERO [NH2+]=C(Nc1ccc(I)cc1)NC12CC3CC(CC(C3)C1)C2 ZINC000005161908 220838703 /nfs/dbraw/zinc/83/87/03/220838703.db2.gz BNRDJYCVXAIEIV-UHFFFAOYSA-N 1 0 395.288 4.196 10 0 GIAERO O=C(c1ccncc1)N1CCC([C@@H]2CC[N@@H+](Cc3ccc(Cl)cc3)C2)CC1 ZINC000012072862 221147119 /nfs/dbraw/zinc/14/71/19/221147119.db2.gz YCWHPFDLFQTWTA-HXUWFJFHSA-N 1 0 383.923 4.109 10 0 GIAERO OC[C@]1(CCc2ccccc2)CCC[N@H+](Cc2cccn2-c2cccnc2)C1 ZINC000012305843 221177826 /nfs/dbraw/zinc/17/78/26/221177826.db2.gz NQEYTNAXYINSNW-DEOSSOPVSA-N 1 0 375.516 4.080 10 0 GIAERO CC(=O)c1ccc(C(=O)N2CC[C@@]3(C2)CCC[N@H+](CC2CCCCC2)C3)s1 ZINC000012465352 221198306 /nfs/dbraw/zinc/19/83/06/221198306.db2.gz XKAYQMWKFLMTHX-QFIPXVFZSA-N 1 0 388.577 4.459 10 0 GIAERO COC[C@H]1CC[N@H+](Cc2cn(-c3ccccc3)nc2-c2cccc(OC)c2)C1 ZINC000012387265 221187447 /nfs/dbraw/zinc/18/74/47/221187447.db2.gz PHHARZUXPAXBCJ-SFHVURJKSA-N 1 0 377.488 4.016 10 0 GIAERO COc1cc2c(cc1OC)[C@H](O)[C@@H](CC1CC[NH+](Cc3ccccc3)CC1)C2 ZINC000013744604 221287400 /nfs/dbraw/zinc/28/74/00/221287400.db2.gz UGTUAFCYSWJIHS-GBXCKJPGSA-N 1 0 381.516 4.212 10 0 in-vitro GIAERO O=C1NCN(c2ccccc2)C12CC[NH+]([C@H]1CCCC[C@H]1c1ccccc1)CC2 ZINC000013981793 221294094 /nfs/dbraw/zinc/29/40/94/221294094.db2.gz XMWPUEPUQVYCIC-GOTSBHOMSA-N 1 0 389.543 4.141 10 0 GIAERO CSC[C@@H](C)[NH+]1CCC(n2nccc2NC(=O)Nc2cccc(F)c2)CC1 ZINC000015078547 221332493 /nfs/dbraw/zinc/33/24/93/221332493.db2.gz ZATPMVDXNGEIDQ-CQSZACIVSA-N 1 0 391.516 4.055 10 0 GIAERO O=C1CC[C@@H]2C[N@@H+](C3Cc4ccccc4C3)CC[C@@H]2N1CCC1CCCCC1 ZINC000014982653 221324600 /nfs/dbraw/zinc/32/46/00/221324600.db2.gz SBKSQYKCESZJDK-VWNXMTODSA-N 1 0 380.576 4.437 10 0 GIAERO COc1ccccc1C[N@@H+]1CCC[C@H](CNC(=O)c2cccc3ccccc32)C1 ZINC000015941207 221352509 /nfs/dbraw/zinc/35/25/09/221352509.db2.gz PUPZGSZJMPCGRY-LJQANCHMSA-N 1 0 388.511 4.490 10 0 GIAERO O=C(CC[C@@H]1CCC[N@@H+](C2Cc3ccccc3C2)C1)NCc1ccccc1F ZINC000019113137 221396918 /nfs/dbraw/zinc/39/69/18/221396918.db2.gz VIDWWSVKXWSXIT-SFHVURJKSA-N 1 0 380.507 4.102 10 0 GIAERO [NH3+][C@H](Cc1cc(Br)cs1)Cc1cccc(Br)c1 ZINC000053819184 222012525 /nfs/dbraw/zinc/01/25/25/222012525.db2.gz QILAYRMFQCUZKR-LBPRGKRZSA-N 1 0 375.129 4.386 10 0 GIAERO CC(C)C(=O)Nc1ccc(C2(C(=O)NCC[NH+]3CCCCC3)CCCCC2)cc1 ZINC000065027510 222094413 /nfs/dbraw/zinc/09/44/13/222094413.db2.gz XNDMJIBDKNWFHG-UHFFFAOYSA-N 1 0 399.579 4.085 10 0 GIAERO Cc1cc(C(F)(F)F)cc(-c2cc(NC3CC[NH2+]CC3)nc3[nH]ccc32)n1 ZINC000072473001 222263807 /nfs/dbraw/zinc/26/38/07/222263807.db2.gz ALAPYRXWJUOSMX-UHFFFAOYSA-N 1 0 375.398 4.116 10 0 GIAERO COc1cc(/C=C/C(=O)Nc2ccccc2CC[C@H]2CCCC[N@@H+]2C)ccc1O ZINC000077303352 222277217 /nfs/dbraw/zinc/27/72/17/222277217.db2.gz MHMCLOWOLMUORZ-WLEBTQASSA-N 1 0 394.515 4.470 10 0 in-vitro GIAERO CC(C)(C)OC(=O)N[C@@H]1CC[NH2+][C@@H](c2ccc(Cl)c(Br)c2)C1 ZINC000675055104 570375266 /nfs/dbraw/zinc/37/52/66/570375266.db2.gz PZYITSARZHWWPR-BXUZGUMPSA-N 1 0 389.721 4.420 10 0 GIAERO CCCCNc1ncc2c(-c3ccc(F)cc3)nn(C[C@H]3CC[C@H]([NH3+])CC3)c2n1 ZINC000254077925 570484680 /nfs/dbraw/zinc/48/46/80/570484680.db2.gz OGEBRHQLRGFBNV-RZDIXWSQSA-N 1 0 396.514 4.362 10 0 GIAERO Cc1cn2c(nc(C[N@@H+](Cc3ccc(Cl)cc3)CC(C)C)cc2=O)s1 ZINC000033068920 570768995 /nfs/dbraw/zinc/76/89/95/570768995.db2.gz XWBNWJWFVFNVOQ-UHFFFAOYSA-N 1 0 375.925 4.376 10 0 GIAERO CC(C)(C)OC(=O)N[C@H]1CC[NH2+][C@H](c2cc(Cl)ccc2Br)C1 ZINC000675055712 570899617 /nfs/dbraw/zinc/89/96/17/570899617.db2.gz WWGJHOGBAQNVEM-FZMZJTMJSA-N 1 0 389.721 4.420 10 0 GIAERO CN1CC[NH+](C[C@H](Cc2ccccc2)[C@](O)(c2ccccc2)C2CCCC2)CC1 ZINC000022860137 212153733 /nfs/dbraw/zinc/15/37/33/212153733.db2.gz DJPAVLKJTMRFBI-UIOOFZCWSA-N 1 0 392.587 4.171 10 0 GIAERO O=c1c(-c2ccccc2)cc(-c2cccc(Cl)c2)nn1CC[NH+]1CCCC1 ZINC000003616486 212147012 /nfs/dbraw/zinc/14/70/12/212147012.db2.gz VWGZPUJOGKORCR-UHFFFAOYSA-N 1 0 379.891 4.327 10 0 GIAERO C[C@H](C[NH+]1CCC2(C[C@H]2C(=O)NCCc2ccccc2)CC1)c1ccccc1 ZINC000012039909 221144495 /nfs/dbraw/zinc/14/44/95/221144495.db2.gz QZTAZHQLEDAUTJ-OFNKIYASSA-N 1 0 376.544 4.251 10 0 GIAERO O=C1CC[C@H](CC[NH2+]CCOc2ccc(F)cc2)N1Cc1ccc(Cl)s1 ZINC000012041648 221145588 /nfs/dbraw/zinc/14/55/88/221145588.db2.gz KHRCXOPXMKMEPQ-OAHLLOKOSA-N 1 0 396.915 4.090 10 0 GIAERO CCc1ccc(C[NH+]2CCC3(C[C@@H]3C(=O)Nc3ccccc3OC)CC2)cc1 ZINC000012098456 221150358 /nfs/dbraw/zinc/15/03/58/221150358.db2.gz UHLYJTPEYRTBHY-HXUWFJFHSA-N 1 0 378.516 4.498 10 0 GIAERO Cc1ccc(CNC(=O)CC[C@H]2CCC[N@H+](Cc3cccc4cccnc43)C2)o1 ZINC000012315670 221181060 /nfs/dbraw/zinc/18/10/60/221181060.db2.gz IRUNKAFOIOTZLV-LJQANCHMSA-N 1 0 391.515 4.445 10 0 GIAERO COc1cccc(C[N@@H+]2CCC[C@]3(CCN(C(=O)c4ccc(C)s4)C3)C2)c1 ZINC000012718559 221221567 /nfs/dbraw/zinc/22/15/67/221221567.db2.gz PDRJEFJVTJJWNE-QFIPXVFZSA-N 1 0 384.545 4.193 10 0 GIAERO COc1ccc(C(=O)[C@H]2CCC[N@H+](Cc3ccc4ccccc4n3)C2)c(OC)c1 ZINC000015063763 221327890 /nfs/dbraw/zinc/32/78/90/221327890.db2.gz MJIGMXBWLMCSQL-SFHVURJKSA-N 1 0 390.483 4.347 10 0 GIAERO Cc1ccccc1N1CCC([N@@H+]2CCC[C@@](CO)(Cc3ccc(F)cc3)C2)CC1 ZINC000015067351 221330232 /nfs/dbraw/zinc/33/02/32/221330232.db2.gz NTVDPEJNPZMQAX-RUZDIDTESA-N 1 0 396.550 4.420 10 0 GIAERO Cc1ccc(C[N@H+]2C[C@H](Sc3ccc(F)cc3)C[C@H]2C(=O)N(C)C)s1 ZINC000064015136 222068519 /nfs/dbraw/zinc/06/85/19/222068519.db2.gz ZYPSPXOLQRRWMU-MSOLQXFVSA-N 1 0 378.538 4.019 10 0 GIAERO CCn1cc(C[NH+]2CCC(C(=O)NCc3ccccc3)CC2)c2ccccc21 ZINC000064669804 222077950 /nfs/dbraw/zinc/07/79/50/222077950.db2.gz HGTKZUMXPQXBAA-UHFFFAOYSA-N 1 0 375.516 4.190 10 0 GIAERO Fc1cccc(F)c1-c1c[nH]nc1[C@@H]1CCC[N@H+](Cc2ccc3c(c2)OCO3)C1 ZINC000019795187 570219953 /nfs/dbraw/zinc/21/99/53/570219953.db2.gz WKSOWQDLBGNAGB-OAHLLOKOSA-N 1 0 397.425 4.463 10 0 GIAERO C[C@H]([NH2+]CC[C@H](CO)[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@H]1C)c1ccccc1 ZINC000725267176 570325451 /nfs/dbraw/zinc/32/54/51/570325451.db2.gz UIIKLRGOZOJZOR-KOUHRCEDSA-N 1 0 390.568 4.229 10 0 GIAERO COCCC[N@H+](Cc1cccn1Cc1ccc(C(C)(C)C)cc1)C(C)(C)CO ZINC000004515499 570827822 /nfs/dbraw/zinc/82/78/22/570827822.db2.gz CRRHPVUVESGTCE-UHFFFAOYSA-N 1 0 386.580 4.443 10 0 GIAERO