smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@@H]1CN(C(=O)c2cc3cc(C4(O)CC[NH+](Cc5ccc(F)cc5F)CC4)ccc3o2)C[C@H](C)O1 ZINC000012332907 524857700 /nfs/dbraw/zinc/85/77/00/524857700.db2.gz WIDUXYUAZGPVQB-HDICACEKSA-N 1 1 484.543 4.444 10 0 JIAEMO C[C@H](C(=O)N1CC[NH+](C)CC1)[C@@H]1CC[C@@]2(C)Cc3sc(-c4ccccc4)nc3[C@@H](C)[C@@H]2[C@H]1O ZINC000020504522 525980992 /nfs/dbraw/zinc/98/09/92/525980992.db2.gz BQCYYGLGCFKTRR-UTGMFCSKSA-N 1 1 467.679 4.273 10 0 JIAEMO COc1ccc(-c2cc(C3CCN(c4nc(N)c5cc(OC)c(OC)cc5[nH+]4)CC3)[nH]n2)cc1OC ZINC000000622006 553711542 /nfs/dbraw/zinc/71/15/42/553711542.db2.gz WUIAKYXYWHADMQ-UHFFFAOYSA-N 1 1 490.564 4.021 10 0 JIAEMO COc1ccc2c(c1)nc([S@](=O)Cc1ncc(C)c(OC)c1C)n2Cc1[nH+]cc(C)c(OC)c1C ZINC000077302286 569705701 /nfs/dbraw/zinc/70/57/01/569705701.db2.gz GJPZYHZOTROFEH-DHUJRADRSA-N 1 1 494.617 4.442 10 0 in-vitro JIAEMO COc1ccc2c(c1)N1CC[N@H+](Cc3ccc(F)cc3)C[C@H]1[C@@H](C(=O)NCc1ccc(F)cc1)C2 ZINC000230138115 570045763 /nfs/dbraw/zinc/04/57/63/570045763.db2.gz DMEJODBZYUEDRQ-BDYUSTAISA-N 1 1 477.555 4.153 10 0 JIAEMO CCOc1cc(CN2CCC[C@@H](c3ccnc(SCC[NH+]4CCCC4)n3)C2)ccc1OC ZINC000014994571 520695685 /nfs/dbraw/zinc/69/56/85/520695685.db2.gz LPEKYNSTAIVZIT-OAQYLSRUSA-N 1 1 456.656 4.451 10 0 JIAEMO CN1CCC([N@@H+](C)Cc2cccc(OC[C@@H]3CCCN(C(=O)Cc4cccs4)C3)c2)CC1 ZINC000012218706 523319370 /nfs/dbraw/zinc/31/93/70/523319370.db2.gz LTWNULRLJMUPSD-JOCHJYFZSA-N 1 1 455.668 4.134 10 0 JIAEMO CN(Cc1cccc(OC[C@@H]2CCCN(C(=O)Cc3cccs3)C2)c1)C1CC[NH+](C)CC1 ZINC000012218706 523319381 /nfs/dbraw/zinc/31/93/81/523319381.db2.gz LTWNULRLJMUPSD-JOCHJYFZSA-N 1 1 455.668 4.134 10 0 JIAEMO CC[N@H+]1CCC[C@@H]1CNC(=O)[C@@H](C)[C@H]1Sc2ccccc2N(Cc2ccc(C)cc2)C1=O ZINC000009692897 555421741 /nfs/dbraw/zinc/42/17/41/555421741.db2.gz RLBHAGANARNYSZ-XZDHIHRUSA-N 1 1 451.636 4.239 10 0 JIAEMO CC[N@H+]1CCC[C@@H]1CNC(=O)[C@H](C)[C@H]1Sc2ccccc2N(Cc2ccc(C)cc2)C1=O ZINC000248113217 570074346 /nfs/dbraw/zinc/07/43/46/570074346.db2.gz RLBHAGANARNYSZ-ZILOHOTNSA-N 1 1 451.636 4.239 10 0 JIAEMO COc1cccc(NC(=O)CC[C@H]2C[N@@H+](Cc3ccc(Cl)cc3)CC[C@H]2N2CCOCC2)c1 ZINC000020782198 195224966 /nfs/dbraw/zinc/22/49/66/195224966.db2.gz INRVIRMEEPYJSQ-SQJMNOBHSA-N 1 1 472.029 4.290 10 0 JIAEMO COc1cccc(NC(=O)CC[C@H]2CN(Cc3ccc(Cl)cc3)CC[C@H]2[NH+]2CCOCC2)c1 ZINC000020782198 195224969 /nfs/dbraw/zinc/22/49/69/195224969.db2.gz INRVIRMEEPYJSQ-SQJMNOBHSA-N 1 1 472.029 4.290 10 0 JIAEMO COCCC[N@@H+](Cc1nc(=O)c2c(-c3ccccc3)csc2[nH]1)C[C@H](O)Cc1ccccc1 ZINC000036205520 523269675 /nfs/dbraw/zinc/26/96/75/523269675.db2.gz SUHFKZDBYSYUDG-OAQYLSRUSA-N 1 1 463.603 4.094 10 0 JIAEMO COCCC[N@H+](Cc1nc(=O)c2c(-c3ccccc3)csc2[nH]1)C[C@H](O)Cc1ccccc1 ZINC000036205520 523269683 /nfs/dbraw/zinc/26/96/83/523269683.db2.gz SUHFKZDBYSYUDG-OAQYLSRUSA-N 1 1 463.603 4.094 10 0 JIAEMO COCCNC(=O)c1coc(C[N@H+](CCc2c[nH]c3ccccc23)Cc2sccc2C)n1 ZINC000036073599 523929933 /nfs/dbraw/zinc/92/99/33/523929933.db2.gz CYXUXHQEAJNAID-UHFFFAOYSA-N 1 1 452.580 4.147 10 0 JIAEMO COCCNC(=O)c1coc(C[N@@H+](CCc2c[nH]c3ccccc23)Cc2sccc2C)n1 ZINC000036073599 523929938 /nfs/dbraw/zinc/92/99/38/523929938.db2.gz CYXUXHQEAJNAID-UHFFFAOYSA-N 1 1 452.580 4.147 10 0 JIAEMO COc1cccc(C[N@@H+](C[C@H](O)c2ccccc2)C[C@@H]2CC(c3ccc4c(c3)OCO4)=NO2)c1 ZINC000036146508 525924031 /nfs/dbraw/zinc/92/40/31/525924031.db2.gz FUVJSQZQGIITOX-ZCYQVOJMSA-N 1 1 460.530 4.153 10 0 JIAEMO O=C(CC[N@@H+]1Cc2ccccc2O[C@H](c2ccccc2)C1)N1CCN(c2ncc3ccccc3n2)CC1 ZINC000014993010 526496400 /nfs/dbraw/zinc/49/64/00/526496400.db2.gz ZWRLOAYSPJSYSH-NDEPHWFRSA-N 1 1 493.611 4.304 10 0 JIAEMO O=C(NC[C@H]1CCCO1)c1cc2cc(C3(O)CC[NH+](Cc4ccc(F)cc4F)CC3)ccc2o1 ZINC000014994081 526600197 /nfs/dbraw/zinc/60/01/97/526600197.db2.gz QVYDRBBDUPLDCV-OAQYLSRUSA-N 1 1 470.516 4.103 10 0 JIAEMO COc1ccc(CC[C@H](C)[N@H+]2CCc3c(c(C(=O)NCc4cccnc4)nn3CC(C)C)C2)cc1 ZINC000014542093 555832700 /nfs/dbraw/zinc/83/27/00/555832700.db2.gz FBAAMNGDCOUKEP-NRFANRHFSA-N 1 1 475.637 4.252 10 0 JIAEMO COc1ccccc1[C@@H]1C[N@H+](CCNC(=O)c2ccccc2-c2ncc[nH]2)Cc2ccccc2O1 ZINC000011911542 555859375 /nfs/dbraw/zinc/85/93/75/555859375.db2.gz ISPVBEDKIXTWHK-SANMLTNESA-N 1 1 468.557 4.451 10 0 JIAEMO COc1ccccc1[C@@H]1C[N@@H+](CCNC(=O)c2ccccc2-c2ncc[nH]2)Cc2ccccc2O1 ZINC000011911542 555859378 /nfs/dbraw/zinc/85/93/78/555859378.db2.gz ISPVBEDKIXTWHK-SANMLTNESA-N 1 1 468.557 4.451 10 0 JIAEMO CC[N@H+]1CCC[C@@H]1CNC(=O)c1cnn(-c2ncc(C)c(-c3ccc(F)cc3)n2)c1C(C)C ZINC000011978287 562958136 /nfs/dbraw/zinc/95/81/36/562958136.db2.gz GHQNSLRCTWTRLH-HXUWFJFHSA-N 1 1 450.562 4.114 10 0 JIAEMO COc1ccc(C[N@@H+]2CCc3cc(OC)c(OC)cc3[C@H]2[C@@H](C)NC(=O)NC(C)(C)C)cc1 ZINC000036043186 569754617 /nfs/dbraw/zinc/75/46/17/569754617.db2.gz WFAAVMJOLCKLMM-MZNJEOGPSA-N 1 1 455.599 4.298 10 0 JIAEMO COc1ccc(C[N@H+]2CCc3cc(OC)c(OC)cc3[C@H]2[C@@H](C)NC(=O)NC(C)(C)C)cc1 ZINC000036043186 569754618 /nfs/dbraw/zinc/75/46/18/569754618.db2.gz WFAAVMJOLCKLMM-MZNJEOGPSA-N 1 1 455.599 4.298 10 0 JIAEMO O=C(CC[C@H]1C[N@@H+](Cc2ccc(Cl)cc2)CC[C@H]1N1CCOCC1)Nc1ccc(F)cc1 ZINC000019745265 556365981 /nfs/dbraw/zinc/36/59/81/556365981.db2.gz CTHRONVBFMHWGD-GBXCKJPGSA-N 1 1 459.993 4.421 10 0 JIAEMO O=C(CC[C@H]1CN(Cc2ccc(Cl)cc2)CC[C@H]1[NH+]1CCOCC1)Nc1ccc(F)cc1 ZINC000019745265 556365984 /nfs/dbraw/zinc/36/59/84/556365984.db2.gz CTHRONVBFMHWGD-GBXCKJPGSA-N 1 1 459.993 4.421 10 0 JIAEMO COc1ccc2c(c1)N1CC[N@H+](Cc3ccc(F)cc3)C[C@@H]1[C@H](C(=O)NCc1ccc(F)cc1)C2 ZINC000035911154 569726391 /nfs/dbraw/zinc/72/63/91/569726391.db2.gz DMEJODBZYUEDRQ-XNMGPUDCSA-N 1 1 477.555 4.153 10 0 JIAEMO CC[N@H+]1CCC[C@@H]1CNC(=O)[C@H](C)[C@@H]1Sc2ccccc2N(Cc2ccc(C)cc2)C1=O ZINC000104773064 569846282 /nfs/dbraw/zinc/84/62/82/569846282.db2.gz RLBHAGANARNYSZ-ZYKOEDHHSA-N 1 1 451.636 4.239 10 0 JIAEMO COc1ccc(CC[C@@H](C)[N@H+]2CCc3c(c(C(=O)NCc4cccnc4)nn3CC(C)C)C2)cc1 ZINC000014542092 523981294 /nfs/dbraw/zinc/98/12/94/523981294.db2.gz FBAAMNGDCOUKEP-OAQYLSRUSA-N 1 1 475.637 4.252 10 0 JIAEMO COc1cccc(C[C@@H](C2CCN(C(=O)COc3ccccc3)CC2)[N@@H+](C)Cc2ccccn2)c1 ZINC000014884328 526069907 /nfs/dbraw/zinc/06/99/07/526069907.db2.gz FRKUEJKDASOMFZ-NDEPHWFRSA-N 1 1 473.617 4.451 10 0 JIAEMO CC[N@H+]1CCC[C@@H]1CNC(=O)c1cnn(-c2nccc(-c3cc4ccccc4o3)n2)c1C1CC1 ZINC000012004699 562958455 /nfs/dbraw/zinc/95/84/55/562958455.db2.gz ABSGASSTGJDGNJ-LJQANCHMSA-N 1 1 456.550 4.167 10 0 JIAEMO CC[NH+]1CCN(c2nn3c(nc(-c4cc(OC)c(O)c(OC)c4)c3NC3CCCCC3)s2)CC1 ZINC000064746066 569625221 /nfs/dbraw/zinc/62/52/21/569625221.db2.gz DIKVOVVZXAZXLU-UHFFFAOYSA-N 1 1 486.642 4.067 10 0 JIAEMO CC[C@H]1C[N@@H+](CCC(=O)N2CCN(c3cccc(OC)c3)CC2)Cc2ccc(Cl)cc2O1 ZINC000014984285 523275256 /nfs/dbraw/zinc/27/52/56/523275256.db2.gz YOOWTKQZOTUPGH-QFIPXVFZSA-N 1 1 458.002 4.061 10 0 JIAEMO COCCCN1C(=O)N(Cc2ccc3ccccc3c2)C(=O)C12CC[NH+](Cc1nccs1)CC2 ZINC000014743140 523290365 /nfs/dbraw/zinc/29/03/65/523290365.db2.gz ASQAFEXADSSMHH-UHFFFAOYSA-N 1 1 478.618 4.132 10 0 JIAEMO COCCNC(=O)[C@@H]1C[C@H](Sc2nc3ccccc3[nH]2)C[N@@H+]1Cc1ccc(C(F)(F)F)cc1 ZINC000014985136 523914546 /nfs/dbraw/zinc/91/45/46/523914546.db2.gz KGTNLONOYITDJT-PXNSSMCTSA-N 1 1 478.540 4.080 10 0 JIAEMO COCCNC(=O)[C@@H]1C[C@H](Sc2nc3ccccc3[nH]2)C[N@H+]1Cc1ccc(C(F)(F)F)cc1 ZINC000014985136 523914553 /nfs/dbraw/zinc/91/45/53/523914553.db2.gz KGTNLONOYITDJT-PXNSSMCTSA-N 1 1 478.540 4.080 10 0 JIAEMO C[NH+](C)CCCOc1ccc(CN2CC[C@H](NC(=O)c3ccc(Cl)c(Cl)c3)C2)cc1 ZINC000003964101 562931168 /nfs/dbraw/zinc/93/11/68/562931168.db2.gz AMSSIFVGNFEEFU-IBGZPJMESA-N 1 1 450.410 4.328 10 0 in-vitro JIAEMO CCOc1ccc(C[NH+]2CCN(c3cccc4c3C(=O)N(Cc3ccsc3)C4=O)CC2)cc1 ZINC000014990934 520976309 /nfs/dbraw/zinc/97/63/09/520976309.db2.gz WRVUHTHVTSPAGJ-UHFFFAOYSA-N 1 1 461.587 4.265 10 0 JIAEMO COc1cc(/C=C/CN2CCC[C@H](c3ccnc(SCC[NH+]4CCCC4)n3)C2)ccc1O ZINC000014972391 521940602 /nfs/dbraw/zinc/94/06/02/521940602.db2.gz KQMVEDRZWQSXFS-LWQICCLCSA-N 1 1 454.640 4.272 10 0 JIAEMO C[N@@H+](Cc1ccc(OCCN2CCN(C(=O)C3CCC3)CC2)cc1)Cc1ccc2ncccc2c1 ZINC000012246811 523273306 /nfs/dbraw/zinc/27/33/06/523273306.db2.gz PSQIFNCNQCFATM-UHFFFAOYSA-N 1 1 472.633 4.190 10 0 JIAEMO COc1cccc(C[C@H](C2CCN(C(=O)COc3ccccc3)CC2)[N@@H+](C)Cc2ccccn2)c1 ZINC000014884330 526076484 /nfs/dbraw/zinc/07/64/84/526076484.db2.gz FRKUEJKDASOMFZ-MUUNZHRXSA-N 1 1 473.617 4.451 10 0 JIAEMO O=C(CCc1nc2cc(F)ccc2[nH]1)NCC[N@@H+]1Cc2ccccc2O[C@H](c2ccccc2)C1 ZINC000012218612 526653020 /nfs/dbraw/zinc/65/30/20/526653020.db2.gz LNMMTFZSPZTCGP-VWLOTQADSA-N 1 1 458.537 4.387 10 0 JIAEMO COc1cc(=O)n2c(c1C(=O)N[C@H](C)c1ccco1)CC[N@H+](Cc1ccc(CC(C)C)cc1)CC2 ZINC000020600554 555841733 /nfs/dbraw/zinc/84/17/33/555841733.db2.gz ZXGNGMBLWKYOJO-HXUWFJFHSA-N 1 1 477.605 4.198 10 0 JIAEMO O=C(c1cccs1)N1CCOc2ccc(C[N@@H+]3CCC[C@@H](C(=O)c4cccnc4)C3)cc2C1 ZINC000011841959 562957793 /nfs/dbraw/zinc/95/77/93/562957793.db2.gz JQTQXGWAJMYOQY-OAQYLSRUSA-N 1 1 461.587 4.273 10 0 JIAEMO Cc1cc(-c2cc(O)ccc2Cl)cc2nnc(Nc3ccc(C(=O)N4CC[NH+](C)CC4)cc3)nc12 ZINC000028957637 563088522 /nfs/dbraw/zinc/08/85/22/563088522.db2.gz DKNHELJFXSXKQW-UHFFFAOYSA-N 1 1 488.979 4.490 10 0 JIAEMO CCN(CC)C(=O)[C@H]1CCC[N@@H+](Cc2ccc3c(c2)CN(Cc2ccc4c(c2)CCO4)CCO3)C1 ZINC000014994983 520539889 /nfs/dbraw/zinc/53/98/89/520539889.db2.gz VQTVCYDTYPYUAC-VWLOTQADSA-N 1 1 477.649 4.097 10 0 JIAEMO COc1ccc(C[N@@H+]2CCc3cc(OC)c(OC)cc3[C@@H]2[C@H](C)NC(=O)NC(C)(C)C)cc1 ZINC000036043187 569754611 /nfs/dbraw/zinc/75/46/11/569754611.db2.gz WFAAVMJOLCKLMM-XDHUDOTRSA-N 1 1 455.599 4.298 10 0 JIAEMO COc1ccc(C[N@H+]2CCc3cc(OC)c(OC)cc3[C@@H]2[C@H](C)NC(=O)NC(C)(C)C)cc1 ZINC000036043187 569754612 /nfs/dbraw/zinc/75/46/12/569754612.db2.gz WFAAVMJOLCKLMM-XDHUDOTRSA-N 1 1 455.599 4.298 10 0 JIAEMO C[N@@H+](Cc1ccc(OC2CCN(C(=O)c3cnsn3)CC2)cc1)Cc1ccc2ncccc2c1 ZINC000014991597 523274139 /nfs/dbraw/zinc/27/41/39/523274139.db2.gz DCLGXJSEFYADBJ-UHFFFAOYSA-N 1 1 473.602 4.402 10 0 JIAEMO COCC[N@@H+](Cc1ccc2c(n1)sc(C(=O)OC)c2NC(=O)Cc1cccc(F)c1)C(C)C ZINC000014886622 523753099 /nfs/dbraw/zinc/75/30/99/523753099.db2.gz GIAUIRNWBNILFA-UHFFFAOYSA-N 1 1 473.570 4.260 10 0 JIAEMO O=C(CC[C@H]1C[N@H+](Cc2ccncc2)CC[C@H]1N1CCN(c2ccccc2F)CC1)N1CCCCC1 ZINC000023337687 556047102 /nfs/dbraw/zinc/04/71/02/556047102.db2.gz NILJMXXBEHNBIM-AHKZPQOWSA-N 1 1 493.671 4.026 10 0 JIAEMO O=C(CC[C@H]1CN(Cc2ccncc2)CC[C@H]1[NH+]1CCN(c2ccccc2F)CC1)N1CCCCC1 ZINC000023337687 556047105 /nfs/dbraw/zinc/04/71/05/556047105.db2.gz NILJMXXBEHNBIM-AHKZPQOWSA-N 1 1 493.671 4.026 10 0 JIAEMO O=C(N[C@H]1CCCc2ccccc21)c1ccc(CN2CC[NH+](C/C=C/c3ccccc3)CC2)[nH]c1=O ZINC000023360305 556048914 /nfs/dbraw/zinc/04/89/14/556048914.db2.gz FRNYQFSLADIKHH-WBYFNBFHSA-N 1 1 482.628 4.013 10 0 JIAEMO Cc1nnc(SCc2ccccc2C(=O)N2CC[NH+](C)CC2)n1-c1cccc(C(F)(F)F)c1 ZINC000095538758 569726276 /nfs/dbraw/zinc/72/62/76/569726276.db2.gz IHUBQSIWADIJLH-UHFFFAOYSA-N 1 1 475.540 4.274 10 0 JIAEMO Cc1ccccc1S(=O)(=O)Cc1ccc(C(=O)NC[C@H]2CC[N@H+]([C@H](C)c3ccccc3)C2)o1 ZINC000003063703 194222991 /nfs/dbraw/zinc/22/29/91/194222991.db2.gz ILSFWBRSRHPNAG-NHCUHLMSSA-N 1 1 466.603 4.375 10 0 JIAEMO COc1ccccc1[C@@H]1CCC[N@H+]1C1CCN(c2nc(C)c3ccc(S(C)(=O)=O)cc3n2)CC1 ZINC000014991904 524753705 /nfs/dbraw/zinc/75/37/05/524753705.db2.gz IWLMLRIBOFTNLK-DEOSSOPVSA-N 1 1 480.634 4.156 10 0 JIAEMO COc1cc(=O)n2c(c1C(=O)N[C@@H](C)c1ccco1)CC[N@H+](Cc1ccc(CC(C)C)cc1)CC2 ZINC000020600553 555841616 /nfs/dbraw/zinc/84/16/16/555841616.db2.gz ZXGNGMBLWKYOJO-FQEVSTJZSA-N 1 1 477.605 4.198 10 0 JIAEMO CC[N@H+]1CCC[C@H]1CNC(=O)c1cnn(-c2ncc(C)c(-c3ccc(F)cc3)n2)c1C(C)C ZINC000011978291 562958171 /nfs/dbraw/zinc/95/81/71/562958171.db2.gz GHQNSLRCTWTRLH-FQEVSTJZSA-N 1 1 450.562 4.114 10 0 JIAEMO COc1ccc2c(c1)N1CC[N@H+](Cc3ccc(F)cc3)C[C@@H]1[C@@H](C(=O)NCc1ccc(F)cc1)C2 ZINC000169677584 569868805 /nfs/dbraw/zinc/86/88/05/569868805.db2.gz DMEJODBZYUEDRQ-AHKZPQOWSA-N 1 1 477.555 4.153 10 0 JIAEMO Cn1cc(C[N@@H+]2C[C@H]3C[C@H](Cn4c3ccc(NC(=O)C3CCCCC3)c4=O)C2)c2ccccc21 ZINC000003841797 194363885 /nfs/dbraw/zinc/36/38/85/194363885.db2.gz MQCFREBQDFGPCB-PZJWPPBQSA-N 1 1 458.606 4.478 10 0 biogenic JIAEMO O=C(c1ccc2c(=O)[nH]c3c(-c4ccc(Cl)cc4)nnn3c2c1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000021867316 526720773 /nfs/dbraw/zinc/72/07/73/526720773.db2.gz ZBFSRDFNHLBDHA-UHFFFAOYSA-N 1 1 498.974 4.262 10 0 JIAEMO CCOC(=O)c1ccccc1NC(=O)C[N@@H+]1CC[C@]2(O)CCCC[C@@H]2[C@@H]1c1ccccc1OC ZINC000020353023 555780845 /nfs/dbraw/zinc/78/08/45/555780845.db2.gz KFSXJKIUVUBXHR-NKPLSRDGSA-N 1 1 466.578 4.179 10 0 JIAEMO CCOC(=O)c1ccccc1NC(=O)C[N@H+]1CC[C@]2(O)CCCC[C@@H]2[C@@H]1c1ccccc1OC ZINC000020353023 555780851 /nfs/dbraw/zinc/78/08/51/555780851.db2.gz KFSXJKIUVUBXHR-NKPLSRDGSA-N 1 1 466.578 4.179 10 0 JIAEMO c1[nH]c2ccccc2c1C[N@@H+]1CCOc2ccc(CN3CCN(Cc4ccccn4)CC3)cc2C1 ZINC000020542932 555806277 /nfs/dbraw/zinc/80/62/77/555806277.db2.gz QOXYQLFPFFQIEP-UHFFFAOYSA-N 1 1 467.617 4.275 10 0 JIAEMO COc1ccc(C[N@@H+]2CCc3cc(OC)c(OC)cc3[C@@H]2[C@@H](C)NC(=O)NC(C)(C)C)cc1 ZINC000036043188 569754629 /nfs/dbraw/zinc/75/46/29/569754629.db2.gz WFAAVMJOLCKLMM-OSPHWJPCSA-N 1 1 455.599 4.298 10 0 JIAEMO COc1ccc(C[N@H+]2CCc3cc(OC)c(OC)cc3[C@@H]2[C@@H](C)NC(=O)NC(C)(C)C)cc1 ZINC000036043188 569754630 /nfs/dbraw/zinc/75/46/30/569754630.db2.gz WFAAVMJOLCKLMM-OSPHWJPCSA-N 1 1 455.599 4.298 10 0 JIAEMO Cc1ccc(C)c(Cc2c(C)nc(C)nc2N2CC[NH+](C[C@H](O)COc3ccccc3C)CC2)c1 ZINC000036340298 569763694 /nfs/dbraw/zinc/76/36/94/569763694.db2.gz LOHHPDIARLFBHI-SANMLTNESA-N 1 1 474.649 4.171 10 0 JIAEMO COc1ccc2c(c1)N1CC[N@H+](Cc3ccc(F)cc3)C[C@H]1[C@H](C(=O)NCc1ccc(F)cc1)C2 ZINC000230138119 570045779 /nfs/dbraw/zinc/04/57/79/570045779.db2.gz DMEJODBZYUEDRQ-VPUSJEBWSA-N 1 1 477.555 4.153 10 0 JIAEMO CC(=O)Nc1cc2nc(C)n(Cc3ccccc3)c2c(C(=O)N(C)C[C@H]2Cc3ccccc3C[N@H+]2C)c1 ZINC000020773849 195223414 /nfs/dbraw/zinc/22/34/14/195223414.db2.gz FRMGWKXVEKBWAT-AREMUKBSSA-N 1 1 495.627 4.480 10 0 JIAEMO CC(C)COC[C@H](O)C[N@@H+](CCc1nc(-c2ccc(Br)cc2)no1)Cc1ccco1 ZINC000036154834 519757405 /nfs/dbraw/zinc/75/74/05/519757405.db2.gz PKLJKISDZNOXRA-LJQANCHMSA-N 1 1 478.387 4.170 10 0 JIAEMO C[N@@H+](Cc1ccc(OCCN2CCN(C(=O)c3ccco3)CC2)cc1)Cc1ccc2ncccc2c1 ZINC000020364086 523272624 /nfs/dbraw/zinc/27/26/24/523272624.db2.gz WGXNVBIRRXJOJC-UHFFFAOYSA-N 1 1 484.600 4.297 10 0 JIAEMO O=C(NCc1ccccn1)c1nn(CCc2ccccc2)c2c1C[N@H+](Cc1c(F)cccc1F)CC2 ZINC000014743573 526765541 /nfs/dbraw/zinc/76/55/41/526765541.db2.gz VCZAUGSPSLVXFW-UHFFFAOYSA-N 1 1 487.554 4.287 10 0 JIAEMO O=C(NCc1ccccn1)c1nn(CCc2ccccc2)c2c1C[N@@H+](Cc1c(F)cccc1F)CC2 ZINC000014743573 526765544 /nfs/dbraw/zinc/76/55/44/526765544.db2.gz VCZAUGSPSLVXFW-UHFFFAOYSA-N 1 1 487.554 4.287 10 0 JIAEMO COc1cc(OC)c(OC)cc1CN1CCC[C@H](c2ccnc(SCC[NH+]3CCCC3)n2)C1 ZINC000011965520 555871602 /nfs/dbraw/zinc/87/16/02/555871602.db2.gz VZYHRZLTRBBUIS-IBGZPJMESA-N 1 1 472.655 4.070 10 0 JIAEMO COc1ccc([C@H](C)[N@H+](C)Cc2nc3ccccc3c(N3CCN(C(=O)c4ccco4)CC3)n2)cc1 ZINC000012047803 562958876 /nfs/dbraw/zinc/95/88/76/562958876.db2.gz DHFXQCPRNCNPDO-FQEVSTJZSA-N 1 1 485.588 4.387 10 0 JIAEMO COc1ccc([C@H](C)[N@@H+](C)Cc2nc3ccccc3c(N3CCN(C(=O)c4ccco4)CC3)n2)cc1 ZINC000012047803 562958877 /nfs/dbraw/zinc/95/88/77/562958877.db2.gz DHFXQCPRNCNPDO-FQEVSTJZSA-N 1 1 485.588 4.387 10 0 JIAEMO CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1C(=O)c4ccc(O)c5c4[C@@]3(CC[N@@H+]1CC1CC1)[C@H]2O5 ZINC000065748322 569676627 /nfs/dbraw/zinc/67/66/27/569676627.db2.gz GGINARYJPXPMEJ-HPJZSENPSA-N 1 1 481.633 4.054 10 0 in-vitro JIAEMO COc1ccc(C[NH+]2CCC(N(c3ccc4c(c3)OCO4)S(=O)(=O)c3ccc(F)cc3)CC2)cc1 ZINC000037587802 569796682 /nfs/dbraw/zinc/79/66/82/569796682.db2.gz MPOOJMRFGOJLEZ-UHFFFAOYSA-N 1 1 498.576 4.423 10 0 JIAEMO CCOc1cc(CN2CCC[C@H](c3ccnc(SCC[NH+]4CCCC4)n3)C2)ccc1OC ZINC000014994573 520700913 /nfs/dbraw/zinc/70/09/13/520700913.db2.gz LPEKYNSTAIVZIT-NRFANRHFSA-N 1 1 456.656 4.451 10 0 JIAEMO CNC(=O)CC[C@H]1C[N@H+](Cc2ccccc2Cl)CC[C@H]1N1CCN(c2ccccc2F)CC1 ZINC000012242680 524069760 /nfs/dbraw/zinc/06/97/60/524069760.db2.gz HWNUFLHTSQQLDP-XUZZJYLKSA-N 1 1 473.036 4.018 10 0 JIAEMO CNC(=O)CC[C@H]1C[N@@H+](Cc2ccccc2Cl)CC[C@H]1N1CCN(c2ccccc2F)CC1 ZINC000012242680 524069763 /nfs/dbraw/zinc/06/97/63/524069763.db2.gz HWNUFLHTSQQLDP-XUZZJYLKSA-N 1 1 473.036 4.018 10 0 JIAEMO C[C@H](C(=O)N1CC[NH+](C)CC1)[C@H]1CC[C@@]2(C)Cc3sc(-c4ccccc4)nc3[C@@H](C)[C@@H]2[C@H]1O ZINC000020504524 525979771 /nfs/dbraw/zinc/97/97/71/525979771.db2.gz BQCYYGLGCFKTRR-BTBORRGXSA-N 1 1 467.679 4.273 10 0 JIAEMO O=C1CCc2ccc(OCCCC[NH+]3CCN(c4ccccc4Br)CC3)cc2N1 ZINC000022065490 555869048 /nfs/dbraw/zinc/86/90/48/555869048.db2.gz BRNJRGYNAGBQRV-UHFFFAOYSA-N 1 1 458.400 4.315 10 0 in-vitro JIAEMO CN1CCC([N@@H+](C)Cc2cccc(OC[C@H]3CCCN(C(=O)Cc4cccs4)C3)c2)CC1 ZINC000012218707 523318966 /nfs/dbraw/zinc/31/89/66/523318966.db2.gz LTWNULRLJMUPSD-QFIPXVFZSA-N 1 1 455.668 4.134 10 0 JIAEMO CN(Cc1cccc(OC[C@H]2CCCN(C(=O)Cc3cccs3)C2)c1)C1CC[NH+](C)CC1 ZINC000012218707 523318977 /nfs/dbraw/zinc/31/89/77/523318977.db2.gz LTWNULRLJMUPSD-QFIPXVFZSA-N 1 1 455.668 4.134 10 0 JIAEMO CC[N@H+]1CCC[C@H]1CNC(=O)c1cnn(-c2nccc(-c3cc4ccccc4o3)n2)c1C1CC1 ZINC000012004706 562958476 /nfs/dbraw/zinc/95/84/76/562958476.db2.gz ABSGASSTGJDGNJ-IBGZPJMESA-N 1 1 456.550 4.167 10 0 JIAEMO O=C(CC[N@H+]1CCc2sccc2[C@@H]1c1cccc(F)c1)N1CCN(C(=O)C2CCCC2)CC1 ZINC000034830487 569663771 /nfs/dbraw/zinc/66/37/71/569663771.db2.gz CQIXNCSYCUESEN-VWLOTQADSA-N 1 1 469.626 4.086 10 0 JIAEMO CC[N@@H+](CCNC(=O)C1CCN(c2ccnc(-c3cccc(C)c3)n2)CC1)Cc1ccccc1 ZINC000085649105 569712201 /nfs/dbraw/zinc/71/22/01/569712201.db2.gz WNIQOWBDAQHKLY-UHFFFAOYSA-N 1 1 457.622 4.307 10 0 JIAEMO Cc1ccccc1S(=O)(=O)Cc1ccc(C(=O)NC[C@@H]2CC[N@H+]([C@@H](C)c3ccccc3)C2)o1 ZINC000020737119 195213362 /nfs/dbraw/zinc/21/33/62/195213362.db2.gz ILSFWBRSRHPNAG-SFTDATJTSA-N 1 1 466.603 4.375 10 0 JIAEMO CCN(CC)C(=O)[C@@H]1CCC[N@@H+](Cc2ccc3c(c2)CN(Cc2ccc4c(c2)CCO4)CCO3)C1 ZINC000014994981 520527245 /nfs/dbraw/zinc/52/72/45/520527245.db2.gz VQTVCYDTYPYUAC-RUZDIDTESA-N 1 1 477.649 4.097 10 0 JIAEMO CC[C@H]1CCCC[N@H+]1CCCNC(=O)c1ncoc1-c1ccccc1C(=O)N1CCCCC1 ZINC000035460756 523019284 /nfs/dbraw/zinc/01/92/84/523019284.db2.gz IEMWLZYRBDATBN-FQEVSTJZSA-N 1 1 452.599 4.352 10 0 JIAEMO COc1cccc(C[C@H](C2CCN(C(=O)CCn3nc(C)cc3C)CC2)[N@@H+](C)Cc2ccccn2)c1 ZINC000014887019 526077069 /nfs/dbraw/zinc/07/70/69/526077069.db2.gz HQYGGJBGVQSQDA-MUUNZHRXSA-N 1 1 489.664 4.276 10 0 JIAEMO CC[N@H+]1CCC[C@@H]1CNC(=O)[C@@H](C)[C@@H]1Sc2ccccc2N(Cc2ccc(C)cc2)C1=O ZINC000020237536 555731610 /nfs/dbraw/zinc/73/16/10/555731610.db2.gz RLBHAGANARNYSZ-LEEZEASISA-N 1 1 451.636 4.239 10 0 JIAEMO COc1ccc(C[NH+]2CCN(c3ccccc3C)CC2)cc1OCCNC(=O)c1ccc(C)cc1 ZINC000014999371 555843734 /nfs/dbraw/zinc/84/37/34/555843734.db2.gz JYCVEDCTVWBCIB-UHFFFAOYSA-N 1 1 473.617 4.443 10 0 JIAEMO Cc1ccc(C)c(C[N@H+]2C[C@H](Sc3nc4ccccc4[nH]3)C[C@H]2C(=O)N2CCCN(C)CC2)c1 ZINC000012078814 562959140 /nfs/dbraw/zinc/95/91/40/562959140.db2.gz UCQBFTSFLVWTJM-RDGATRHJSA-N 1 1 477.678 4.079 10 0 JIAEMO Cc1ccc(C)c(C[N@@H+]2C[C@H](Sc3nc4ccccc4[nH]3)C[C@H]2C(=O)N2CCCN(C)CC2)c1 ZINC000012078814 562959141 /nfs/dbraw/zinc/95/91/41/562959141.db2.gz UCQBFTSFLVWTJM-RDGATRHJSA-N 1 1 477.678 4.079 10 0 JIAEMO Cc1cc(Cl)ccc1OCC(=O)N1CCOc2ccc(C[N@@H+]3C[C@@H](C)O[C@@H](C)C3)cc2C1 ZINC000019958754 563015471 /nfs/dbraw/zinc/01/54/71/563015471.db2.gz SGTXHGMBDYEWQC-KDURUIRLSA-N 1 1 458.986 4.058 10 0 JIAEMO Cc1cc(Cl)ccc1OCC(=O)N1CCOc2ccc(C[N@H+]3C[C@@H](C)O[C@@H](C)C3)cc2C1 ZINC000019958754 563015473 /nfs/dbraw/zinc/01/54/73/563015473.db2.gz SGTXHGMBDYEWQC-KDURUIRLSA-N 1 1 458.986 4.058 10 0 JIAEMO C[NH+]1CCN(C(=O)c2ccccc2CSc2nnc(-c3ccco3)n2Cc2ccccc2)CC1 ZINC000085410570 569710538 /nfs/dbraw/zinc/71/05/38/569710538.db2.gz QDINZCIJPMGIHM-UHFFFAOYSA-N 1 1 473.602 4.266 10 0 JIAEMO COc1cccc(C[N@@H+](C[C@@H](O)c2ccccc2)C[C@@H]2CC(c3ccc4c(c3)OCO4)=NO2)c1 ZINC000169679270 569869672 /nfs/dbraw/zinc/86/96/72/569869672.db2.gz FUVJSQZQGIITOX-UKILVPOCSA-N 1 1 460.530 4.153 10 0 JIAEMO O=C1C[N@H+](Cc2cccc3ncccc23)C[C@H](OCc2cccnc2)CN1Cc1ccccc1 ZINC000020859130 195232730 /nfs/dbraw/zinc/23/27/30/195232730.db2.gz YGIZLQMXMVSLOD-VWLOTQADSA-N 1 1 452.558 4.060 10 0 JIAEMO O=C1C[N@@H+](Cc2cccc3ncccc23)C[C@H](OCc2cccnc2)CN1Cc1ccccc1 ZINC000020859130 195232733 /nfs/dbraw/zinc/23/27/33/195232733.db2.gz YGIZLQMXMVSLOD-VWLOTQADSA-N 1 1 452.558 4.060 10 0 JIAEMO COCCC[N@@H+](Cc1nc(=O)c2c(-c3ccccc3)csc2[nH]1)C[C@@H](O)Cc1ccccc1 ZINC000036205523 523270403 /nfs/dbraw/zinc/27/04/03/523270403.db2.gz SUHFKZDBYSYUDG-NRFANRHFSA-N 1 1 463.603 4.094 10 0 JIAEMO COCCC[N@H+](Cc1nc(=O)c2c(-c3ccccc3)csc2[nH]1)C[C@@H](O)Cc1ccccc1 ZINC000036205523 523270409 /nfs/dbraw/zinc/27/04/09/523270409.db2.gz SUHFKZDBYSYUDG-NRFANRHFSA-N 1 1 463.603 4.094 10 0 JIAEMO C[NH+]1CCN(C(=O)c2cccc(CSc3nnc(-c4ccco4)n3Cc3ccccc3)c2)CC1 ZINC000095925559 569730228 /nfs/dbraw/zinc/73/02/28/569730228.db2.gz IZDBIEPBDBSXIY-UHFFFAOYSA-N 1 1 473.602 4.266 10 0 JIAEMO COc1ccc(CN(Cc2cc3ccc(F)cc3nc2N(C)C)C(=O)[C@@H]2CCCC[N@H+]2C)cc1 ZINC000020914220 195246286 /nfs/dbraw/zinc/24/62/86/195246286.db2.gz IQAGWYOBVDEMDB-VWLOTQADSA-N 1 1 464.585 4.462 10 0 JIAEMO CCn1nc(C(=O)N2CCN(c3ccccc3)CC2)c2c1CC[N@H+](Cc1cc(C)c(OC)cc1C)C2 ZINC000014732321 523614042 /nfs/dbraw/zinc/61/40/42/523614042.db2.gz APWAZALMRYMNEO-UHFFFAOYSA-N 1 1 487.648 4.049 10 0 JIAEMO CCn1nc(C(=O)N2CCN(c3ccccc3)CC2)c2c1CC[N@@H+](Cc1cc(C)c(OC)cc1C)C2 ZINC000014732321 523614051 /nfs/dbraw/zinc/61/40/51/523614051.db2.gz APWAZALMRYMNEO-UHFFFAOYSA-N 1 1 487.648 4.049 10 0 JIAEMO COc1ccc(NC(=O)N2CC[NH+](CCn3c4ncccc4nc3C(C)C)CC2)cc1Cl ZINC000033139858 524547077 /nfs/dbraw/zinc/54/70/77/524547077.db2.gz UOOOQNVJQJNWLT-UHFFFAOYSA-N 1 1 456.978 4.066 10 0 JIAEMO Cc1cc(Br)c(NC(=O)C[N@H+](C)CCOc2ccccc2)c(Br)c1 ZINC000009119422 554910447 /nfs/dbraw/zinc/91/04/47/554910447.db2.gz IFCUXJZPWXXULG-UHFFFAOYSA-N 1 1 456.178 4.469 10 0 JIAEMO Cc1cc(Br)c(NC(=O)C[N@@H+](C)CCOc2ccccc2)c(Br)c1 ZINC000009119422 554910449 /nfs/dbraw/zinc/91/04/49/554910449.db2.gz IFCUXJZPWXXULG-UHFFFAOYSA-N 1 1 456.178 4.469 10 0 JIAEMO O=S(=O)(c1ccc(F)cc1)N(c1ccccc1)C1CC[NH+](Cc2ccc3c(c2)OCCO3)CC1 ZINC000034683664 527275156 /nfs/dbraw/zinc/27/51/56/527275156.db2.gz MPHOMWQQBHSLHE-UHFFFAOYSA-N 1 1 482.577 4.457 10 0 JIAEMO COc1ccc(S[C@@H]2C[C@@H](C(=O)N3CCC[N@@H+](C)CC3)N(Cc3cccc(Cl)c3)C2)cc1 ZINC000015006867 555851603 /nfs/dbraw/zinc/85/16/03/555851603.db2.gz YXJWZOXWXHSILI-RPWUZVMVSA-N 1 1 474.070 4.248 10 0 JIAEMO O=C(CC[N@H+]1CCc2sccc2[C@H]1c1cccc(F)c1)N1CCN(C(=O)C2CCCC2)CC1 ZINC000034830486 569663789 /nfs/dbraw/zinc/66/37/89/569663789.db2.gz CQIXNCSYCUESEN-RUZDIDTESA-N 1 1 469.626 4.086 10 0 JIAEMO Cc1ccc(C)c(Cc2c(C)nc(C)nc2N2CC[NH+](C[C@@H](O)COc3ccccc3C)CC2)c1 ZINC000036340299 569763755 /nfs/dbraw/zinc/76/37/55/569763755.db2.gz LOHHPDIARLFBHI-AREMUKBSSA-N 1 1 474.649 4.171 10 0 JIAEMO COc1cccc(C[N@@H+](C[C@@H](O)c2ccccc2)C[C@H]2CC(c3ccc4c(c3)OCO4)=NO2)c1 ZINC000104985152 569848635 /nfs/dbraw/zinc/84/86/35/569848635.db2.gz FUVJSQZQGIITOX-ILBGXUMGSA-N 1 1 460.530 4.153 10 0 JIAEMO Cc1nc(N2CCC(C(=O)NCC3([NH+]4CCOCC4)CCCC3)CC2)nc2ccc(C(C)C)cc12 ZINC000020995150 195264027 /nfs/dbraw/zinc/26/40/27/195264027.db2.gz JHILREYAGKJOHZ-UHFFFAOYSA-N 1 1 479.669 4.039 10 0 JIAEMO CCN1C(=O)N(Cc2ccccn2)C(=O)C12CC[NH+](Cc1nc(-c3ccccc3)cs1)CC2 ZINC000014740468 521527792 /nfs/dbraw/zinc/52/77/92/521527792.db2.gz NLAXPYYCZGKGCQ-UHFFFAOYSA-N 1 1 461.591 4.024 10 0 JIAEMO O=C(Nc1ccc(N2CCC([NH2+]Cc3nc(-c4ccccc4)n[nH]3)CC2)cc1)c1ccc2c(c1)OCO2 ZINC000012242732 527221713 /nfs/dbraw/zinc/22/17/13/527221713.db2.gz JMNVSQSLYBDCDY-UHFFFAOYSA-N 1 1 496.571 4.211 10 0 JIAEMO O=C(NC[C@H]1CCCO1)c1cc2cc(C3(O)CC[NH+](Cc4c(F)cccc4F)CC3)ccc2o1 ZINC000012036047 555889142 /nfs/dbraw/zinc/88/91/42/555889142.db2.gz WKPSXFOEWKRKOE-LJQANCHMSA-N 1 1 470.516 4.103 10 0 JIAEMO COc1ccc(S[C@@H]2C[C@@H](C(=O)NCc3cn4ccccc4n3)[N@@H+](Cc3ccccc3)C2)cc1 ZINC000012151537 555924199 /nfs/dbraw/zinc/92/41/99/555924199.db2.gz ZCFHBIBFUXIRMB-RPBOFIJWSA-N 1 1 472.614 4.395 10 0 JIAEMO CCNC(=O)c1noc(-c2cc(C(C)(C)C)c(O)cc2O)c1-c1ccc(C[NH+]2CCOCC2)cc1 ZINC000014974925 519902951 /nfs/dbraw/zinc/90/29/51/519902951.db2.gz WLYWTGDTMWWNNG-UHFFFAOYSA-N 1 1 479.577 4.299 10 0 investigational JIAEMO CCOc1cc(C[NH+]2CCN(c3cccc4c3C(=O)N(Cc3ccsc3)C4=O)CC2)ccc1OC ZINC000014993249 520700536 /nfs/dbraw/zinc/70/05/36/520700536.db2.gz CFJRPWNWSZQJIM-UHFFFAOYSA-N 1 1 491.613 4.274 10 0 JIAEMO C[N@@H+](Cc1ccsc1)Cc1cccc(OC2CCN(C(=O)c3cnn4cccnc34)CC2)c1 ZINC000014975176 523483745 /nfs/dbraw/zinc/48/37/45/523483745.db2.gz PKZZJZUQUURGQY-UHFFFAOYSA-N 1 1 461.591 4.106 10 0 JIAEMO CN(C)C(=O)CCC(=O)N1CCC(Oc2cccc(C[N@@H+](C)Cc3cccc4ncccc34)c2)CC1 ZINC000012213897 523974272 /nfs/dbraw/zinc/97/42/72/523974272.db2.gz RGVSFWJGKPPMJX-UHFFFAOYSA-N 1 1 488.632 4.105 10 0 JIAEMO O=C(NC[C@@H]1CCCO1)c1cc2cc(C3(O)CC[NH+](Cc4cc(F)ccc4F)CC3)ccc2o1 ZINC000014996255 526519826 /nfs/dbraw/zinc/51/98/26/526519826.db2.gz DBZBLWFSPPJCHM-NRFANRHFSA-N 1 1 470.516 4.103 10 0 JIAEMO Cc1nonc1C[N@@H+](C)[C@H]1CCc2c(sc3ncn(Cc4cc5ccccc5s4)c(=O)c23)C1 ZINC000019836220 555507219 /nfs/dbraw/zinc/50/72/19/555507219.db2.gz JBYFLLCTNLWXKN-INIZCTEOSA-N 1 1 477.615 4.402 10 0 JIAEMO Cc1nonc1C[N@H+](C)[C@H]1CCc2c(sc3ncn(Cc4cc5ccccc5s4)c(=O)c23)C1 ZINC000019836220 555507224 /nfs/dbraw/zinc/50/72/24/555507224.db2.gz JBYFLLCTNLWXKN-INIZCTEOSA-N 1 1 477.615 4.402 10 0 JIAEMO COc1cc(OC)c(OC)cc1CN1CCC[C@@H](c2ccnc(SCC[NH+]3CCCC3)n2)C1 ZINC000011965512 555871651 /nfs/dbraw/zinc/87/16/51/555871651.db2.gz VZYHRZLTRBBUIS-LJQANCHMSA-N 1 1 472.655 4.070 10 0 JIAEMO COc1ccccc1N1CCN([C@@H]2CC[N@@H+](Cc3ccccc3)C[C@@H]2CCC(=O)N2CCCC2)CC1 ZINC000012213257 555943980 /nfs/dbraw/zinc/94/39/80/555943980.db2.gz FKJLCZOOMMWUEZ-RRPNLBNLSA-N 1 1 490.692 4.111 10 0 JIAEMO COc1ccccc1N1CC[NH+]([C@@H]2CCN(Cc3ccccc3)C[C@@H]2CCC(=O)N2CCCC2)CC1 ZINC000012213257 555943985 /nfs/dbraw/zinc/94/39/85/555943985.db2.gz FKJLCZOOMMWUEZ-RRPNLBNLSA-N 1 1 490.692 4.111 10 0 JIAEMO COc1cc2ncc(C(N)=O)c(Nc3cccc(Cl)c3Cl)c2cc1N1CC[NH+](C)CC1 ZINC000040933091 563156714 /nfs/dbraw/zinc/15/67/14/563156714.db2.gz NFTNRGTUJZJZRI-UHFFFAOYSA-N 1 1 460.365 4.145 10 0 JIAEMO CO[C@]12CC[C@@]3(C[C@@H]1[C@@](C)(O)C(C)(C)C)[C@H]1C(=O)c4ccc(O)c5c4[C@@]3(CC[N@@H+]1CC1CC1)[C@H]2O5 ZINC000065748320 569676621 /nfs/dbraw/zinc/67/66/21/569676621.db2.gz GGINARYJPXPMEJ-CZZSAKKJSA-N 1 1 481.633 4.054 10 0 in-vitro JIAEMO COc1ccc2c(c1)nc([S@@](=O)Cc1ncc(C)c(OC)c1C)n2Cc1[nH+]cc(C)c(OC)c1C ZINC000077302283 569705748 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COc1ccc([C@@H](C)[N@H+](C)Cc2nc3ccccc3c(N3CCN(C(=O)c4ccco4)CC3)n2)cc1 ZINC000012047801 562958920 /nfs/dbraw/zinc/95/89/20/562958920.db2.gz DHFXQCPRNCNPDO-HXUWFJFHSA-N 1 1 485.588 4.387 10 0 JIAEMO COc1ccc([C@@H](C)[N@@H+](C)Cc2nc3ccccc3c(N3CCN(C(=O)c4ccco4)CC3)n2)cc1 ZINC000012047801 562958921 /nfs/dbraw/zinc/95/89/21/562958921.db2.gz DHFXQCPRNCNPDO-HXUWFJFHSA-N 1 1 485.588 4.387 10 0 JIAEMO O=C1C[N@H+](Cc2cccc3ncccc23)C[C@@H](OCc2cccnc2)CN1Cc1ccccc1 ZINC000020859125 195232641 /nfs/dbraw/zinc/23/26/41/195232641.db2.gz YGIZLQMXMVSLOD-RUZDIDTESA-N 1 1 452.558 4.060 10 0 JIAEMO O=C1C[N@@H+](Cc2cccc3ncccc23)C[C@@H](OCc2cccnc2)CN1Cc1ccccc1 ZINC000020859125 195232644 /nfs/dbraw/zinc/23/26/44/195232644.db2.gz YGIZLQMXMVSLOD-RUZDIDTESA-N 1 1 452.558 4.060 10 0 JIAEMO CCCn1nc(C(=O)N2CCCCC2)c2c1CC[C@@H]([N@@H+]1CCOc3ccc(Cl)cc3C1)C2 ZINC000014747828 521664082 /nfs/dbraw/zinc/66/40/82/521664082.db2.gz TZXYCRVRXKHDGX-HXUWFJFHSA-N 1 1 457.018 4.325 10 0 JIAEMO CCCn1nc(C(=O)N2CCCCC2)c2c1CC[C@@H]([N@H+]1CCOc3ccc(Cl)cc3C1)C2 ZINC000014747828 521664087 /nfs/dbraw/zinc/66/40/87/521664087.db2.gz TZXYCRVRXKHDGX-HXUWFJFHSA-N 1 1 457.018 4.325 10 0 JIAEMO COc1cc(/C=C/CN2CCC[C@@H](c3ccnc(SCC[NH+]4CCCC4)n3)C2)ccc1O ZINC000014972387 521940337 /nfs/dbraw/zinc/94/03/37/521940337.db2.gz KQMVEDRZWQSXFS-KOXUSJRISA-N 1 1 454.640 4.272 10 0 JIAEMO CC[C@@H]1CCCC[N@H+]1CCCNC(=O)c1ncoc1-c1ccccc1C(=O)N1CCCCC1 ZINC000035460753 523170667 /nfs/dbraw/zinc/17/06/67/523170667.db2.gz IEMWLZYRBDATBN-HXUWFJFHSA-N 1 1 452.599 4.352 10 0 JIAEMO COc1ccccc1[C@H]1CCC[N@H+]1C1CCN(c2nc(C)c3ccc(S(C)(=O)=O)cc3n2)CC1 ZINC000014991906 524810175 /nfs/dbraw/zinc/81/01/75/524810175.db2.gz IWLMLRIBOFTNLK-XMMPIXPASA-N 1 1 480.634 4.156 10 0 JIAEMO O=C(c1ccco1)N1CCC(Oc2ccc(C[NH+]3CCN(c4ccccc4F)CC3)cc2)CC1 ZINC000014975062 526826105 /nfs/dbraw/zinc/82/61/05/526826105.db2.gz UAOZEFANLDJMCR-UHFFFAOYSA-N 1 1 463.553 4.425 10 0 JIAEMO Cc1c(C(=O)N[C@@H]2CCC[N@@H+](Cc3ccccc3)C2)cnn1-c1nccc(-c2ccccc2F)n1 ZINC000012159098 555930022 /nfs/dbraw/zinc/93/00/22/555930022.db2.gz AKKUGVVIHKCSJT-OAQYLSRUSA-N 1 1 470.552 4.171 10 0 JIAEMO CC(=O)Nc1cc2nc(C)n(Cc3ccccc3)c2c(C(=O)N(C)C[C@@H]2Cc3ccccc3C[N@H+]2C)c1 ZINC000020773852 195223429 /nfs/dbraw/zinc/22/34/29/195223429.db2.gz FRMGWKXVEKBWAT-SANMLTNESA-N 1 1 495.627 4.480 10 0 JIAEMO COc1ccc(/C=C(/NC(C)=O)C(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1OC ZINC000033564813 523381113 /nfs/dbraw/zinc/38/11/13/523381113.db2.gz AGSDUSOMXQFGHS-LHLOQNFPSA-N 1 1 499.611 4.115 10 0 JIAEMO O=C(NC[C@@H]1CCCO1)c1cc2cc(C3(O)CC[NH+](Cc4ccc(F)cc4F)CC3)ccc2o1 ZINC000014994079 526520917 /nfs/dbraw/zinc/52/09/17/526520917.db2.gz QVYDRBBDUPLDCV-NRFANRHFSA-N 1 1 470.516 4.103 10 0 JIAEMO O=C(COc1ccc(-c2ncccn2)cc1C[N@@H+]1CC=C(c2ccccc2)CC1)NC[C@@H]1CCCO1 ZINC000014991043 526945688 /nfs/dbraw/zinc/94/56/88/526945688.db2.gz PCUFTZJRWQPXDN-SANMLTNESA-N 1 1 484.600 4.107 10 0 JIAEMO O=C(NC[C@@H]1CCCO1)c1cc2cc(C3(O)CC[NH+](Cc4c(F)cccc4F)CC3)ccc2o1 ZINC000012036043 555889186 /nfs/dbraw/zinc/88/91/86/555889186.db2.gz WKPSXFOEWKRKOE-IBGZPJMESA-N 1 1 470.516 4.103 10 0 JIAEMO O=C(N[C@H]1CC[N@@H+](Cc2ccccc2)C1)c1cnn(-c2ncc3c(n2)-c2ccccc2CC3)c1C1CC1 ZINC000012132712 562959346 /nfs/dbraw/zinc/95/93/46/562959346.db2.gz SRCOZNFLMMWACR-DEOSSOPVSA-N 1 1 490.611 4.310 10 0 JIAEMO C[C@@H](CNS(=O)(=O)c1cccc2nsnc21)Oc1cccc(C[N@@H+](C)Cc2ccsc2)c1 ZINC000014995433 524746208 /nfs/dbraw/zinc/74/62/08/524746208.db2.gz LWLSXGWZJRZXJE-INIZCTEOSA-N 1 1 488.660 4.131 10 0 JIAEMO COc1cccc(C[C@@H](C2CCN(C(=O)CCn3nc(C)cc3C)CC2)[N@@H+](C)Cc2ccccn2)c1 ZINC000014887017 526069410 /nfs/dbraw/zinc/06/94/10/526069410.db2.gz HQYGGJBGVQSQDA-NDEPHWFRSA-N 1 1 489.664 4.276 10 0 JIAEMO Cc1nonc1C[N@@H+](C)[C@@H]1CCc2c(sc3ncn(Cc4cc5ccccc5s4)c(=O)c23)C1 ZINC000019836218 555507213 /nfs/dbraw/zinc/50/72/13/555507213.db2.gz JBYFLLCTNLWXKN-MRXNPFEDSA-N 1 1 477.615 4.402 10 0 JIAEMO Cc1nonc1C[N@H+](C)[C@@H]1CCc2c(sc3ncn(Cc4cc5ccccc5s4)c(=O)c23)C1 ZINC000019836218 555507214 /nfs/dbraw/zinc/50/72/14/555507214.db2.gz JBYFLLCTNLWXKN-MRXNPFEDSA-N 1 1 477.615 4.402 10 0 JIAEMO Cc1cc(C(=O)NCc2nnc3n2CC[N@H+](Cc2ccc(N(C)c4ccccc4)cc2)CC3)c(C)o1 ZINC000012151722 555924922 /nfs/dbraw/zinc/92/49/22/555924922.db2.gz URUBGVQFPLYLDK-UHFFFAOYSA-N 1 1 484.604 4.244 10 0 JIAEMO CC[NH+](CC)Cc1nc2sc(C)c(C)c2c(SCc2nnc3n2c2ccccc2c(=O)n3C)n1 ZINC000012633230 195065384 /nfs/dbraw/zinc/06/53/84/195065384.db2.gz MWAPVESIVZKYAP-UHFFFAOYSA-N 1 1 493.662 4.337 10 0 JIAEMO CCCn1nc(C(=O)N2CCCCC2)c2c1CC[C@H]([N@@H+]1CCOc3ccc(Cl)cc3C1)C2 ZINC000014747827 521664170 /nfs/dbraw/zinc/66/41/70/521664170.db2.gz TZXYCRVRXKHDGX-FQEVSTJZSA-N 1 1 457.018 4.325 10 0 JIAEMO CCCn1nc(C(=O)N2CCCCC2)c2c1CC[C@H]([N@H+]1CCOc3ccc(Cl)cc3C1)C2 ZINC000014747827 521664175 /nfs/dbraw/zinc/66/41/75/521664175.db2.gz TZXYCRVRXKHDGX-FQEVSTJZSA-N 1 1 457.018 4.325 10 0 JIAEMO CC[C@H]1C[N@@H+](CCC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)Cc2cc(OC)ccc2O1 ZINC000012513770 523275474 /nfs/dbraw/zinc/27/54/74/523275474.db2.gz QQYXTDXXKNTYDV-QFIPXVFZSA-N 1 1 491.554 4.426 10 0 JIAEMO C[C@H](CNS(=O)(=O)c1cccc2nsnc21)Oc1cccc(C[N@@H+](C)Cc2ccsc2)c1 ZINC000014995435 524492477 /nfs/dbraw/zinc/49/24/77/524492477.db2.gz LWLSXGWZJRZXJE-MRXNPFEDSA-N 1 1 488.660 4.131 10 0 JIAEMO COc1cccc(C[N@@H+](C[C@H](O)c2ccccc2)C[C@H]2CC(c3ccc4c(c3)OCO4)=NO2)c1 ZINC000036146509 525924153 /nfs/dbraw/zinc/92/41/53/525924153.db2.gz FUVJSQZQGIITOX-NOZRDPDXSA-N 1 1 460.530 4.153 10 0 JIAEMO O=C(CCc1nc2cc(F)ccc2[nH]1)NCC[N@@H+]1Cc2ccccc2O[C@@H](c2ccccc2)C1 ZINC000012218613 526652626 /nfs/dbraw/zinc/65/26/26/526652626.db2.gz LNMMTFZSPZTCGP-RUZDIDTESA-N 1 1 458.537 4.387 10 0 JIAEMO O=C(NCc1ccccn1)c1nn(CCc2ccccc2)c2c1C[N@H+](Cc1ccccc1)CC2 ZINC000014745987 526765455 /nfs/dbraw/zinc/76/54/55/526765455.db2.gz GQKIDVSAKFZMFQ-UHFFFAOYSA-N 1 1 451.574 4.009 10 0 JIAEMO O=C(NCc1ccccn1)c1nn(CCc2ccccc2)c2c1C[N@@H+](Cc1ccccc1)CC2 ZINC000014745987 526765462 /nfs/dbraw/zinc/76/54/62/526765462.db2.gz GQKIDVSAKFZMFQ-UHFFFAOYSA-N 1 1 451.574 4.009 10 0 JIAEMO COc1ccccc1[C@H]1C[N@H+](CCNC(=O)c2ccccc2-c2ncc[nH]2)Cc2ccccc2O1 ZINC000011911543 555859341 /nfs/dbraw/zinc/85/93/41/555859341.db2.gz ISPVBEDKIXTWHK-AREMUKBSSA-N 1 1 468.557 4.451 10 0 JIAEMO COc1ccccc1[C@H]1C[N@@H+](CCNC(=O)c2ccccc2-c2ncc[nH]2)Cc2ccccc2O1 ZINC000011911543 555859345 /nfs/dbraw/zinc/85/93/45/555859345.db2.gz ISPVBEDKIXTWHK-AREMUKBSSA-N 1 1 468.557 4.451 10 0 JIAEMO COc1cc2ncc(C(N)=O)c(Nc3ccc(Cl)cc3Cl)c2cc1N1CC[NH+](C)CC1 ZINC000040919097 563156576 /nfs/dbraw/zinc/15/65/76/563156576.db2.gz UWMKTPGQKQFRHE-UHFFFAOYSA-N 1 1 460.365 4.145 10 0 JIAEMO CC[C@@H]1C[N@@H+](CCC(=O)N2CCN(c3cccc(OC)c3)CC2)Cc2ccc(Cl)cc2O1 ZINC000014984282 523437773 /nfs/dbraw/zinc/43/77/73/523437773.db2.gz YOOWTKQZOTUPGH-JOCHJYFZSA-N 1 1 458.002 4.061 10 0 JIAEMO COc1ccc(N(C2CC[NH+](Cc3ccco3)CC2)S(=O)(=O)c2ccc(F)cc2)cc1OC ZINC000034683750 524358056 /nfs/dbraw/zinc/35/80/56/524358056.db2.gz GJVAZPWOQVKHHI-UHFFFAOYSA-N 1 1 474.554 4.296 10 0 JIAEMO Cc1ccccc1S(=O)(=O)Cc1ccc(C(=O)NC[C@H]2CC[N@H+]([C@@H](C)c3ccccc3)C2)o1 ZINC000036213574 525328800 /nfs/dbraw/zinc/32/88/00/525328800.db2.gz ILSFWBRSRHPNAG-LEWJYISDSA-N 1 1 466.603 4.375 10 0 JIAEMO O=C(N[C@@H]1CCCc2ccccc21)c1ccc(CN2CC[NH+](C/C=C/c3ccccc3)CC2)[nH]c1=O ZINC000023360299 556048849 /nfs/dbraw/zinc/04/88/49/556048849.db2.gz FRNYQFSLADIKHH-NRTJEHLZSA-N 1 1 482.628 4.013 10 0 JIAEMO O=C(c1cccs1)N1CCOc2ccc(C[N@@H+]3CCC[C@H](C(=O)c4cccnc4)C3)cc2C1 ZINC000011841961 562957738 /nfs/dbraw/zinc/95/77/38/562957738.db2.gz JQTQXGWAJMYOQY-NRFANRHFSA-N 1 1 461.587 4.273 10 0 JIAEMO CS(=O)(=O)CC[NH2+]Cc1ccc(-c2ccc3ncnc(Nc4ccc(O)c(Cl)c4)c3c2)o1 ZINC000077286526 569705481 /nfs/dbraw/zinc/70/54/81/569705481.db2.gz SVTCWAMLLWYBEI-UHFFFAOYSA-N 1 1 472.954 4.127 10 0 in-vitro JIAEMO O=C(CN1CC[NH+](Cc2ccccc2)CC1)N1N=C(c2ccccc2F)C[C@H]1c1ccccc1 ZINC000036341621 569764706 /nfs/dbraw/zinc/76/47/06/569764706.db2.gz AFAGIRQAPUEJTP-MHZLTWQESA-N 1 1 456.565 4.321 10 0 JIAEMO C[N@@H+](CCc1ccccn1)Cc1ccc2c(c1)CN(C(=O)CCc1nc3cc(F)ccc3[nH]1)CCO2 ZINC000012246244 522966126 /nfs/dbraw/zinc/96/61/26/522966126.db2.gz HOVSPQLUTSRHNV-UHFFFAOYSA-N 1 1 487.579 4.125 10 0 JIAEMO C[N@H+](CCc1ccccn1)Cc1ccc2c(c1)CN(C(=O)CCc1nc3ccc(F)cc3[nH]1)CCO2 ZINC000012246244 522966136 /nfs/dbraw/zinc/96/61/36/522966136.db2.gz HOVSPQLUTSRHNV-UHFFFAOYSA-N 1 1 487.579 4.125 10 0 JIAEMO C[N@@H+](CCc1ccccn1)Cc1ccc2c(c1)CN(C(=O)CCc1nc3ccc(F)cc3[nH]1)CCO2 ZINC000012246244 522966143 /nfs/dbraw/zinc/96/61/43/522966143.db2.gz HOVSPQLUTSRHNV-UHFFFAOYSA-N 1 1 487.579 4.125 10 0 JIAEMO COc1ccc(Cl)c(Nc2ncnc3cc(OC)cc(OCCC[NH+]4CCOCC4)c32)c1 ZINC000014949394 524186807 /nfs/dbraw/zinc/18/68/07/524186807.db2.gz NGTKKGNCMAPUNI-UHFFFAOYSA-N 1 1 458.946 4.145 10 0 JIAEMO O=C(CC[N@@H+]1Cc2ccccc2O[C@@H](c2ccccc2)C1)N1CCN(c2ncc3ccccc3n2)CC1 ZINC000014993012 526495565 /nfs/dbraw/zinc/49/55/65/526495565.db2.gz ZWRLOAYSPJSYSH-MUUNZHRXSA-N 1 1 493.611 4.304 10 0 JIAEMO O=C(NC[C@H]1CCCO1)c1cc2cc(C3(O)CC[NH+](Cc4cc(F)ccc4F)CC3)ccc2o1 ZINC000014996258 526600213 /nfs/dbraw/zinc/60/02/13/526600213.db2.gz DBZBLWFSPPJCHM-OAQYLSRUSA-N 1 1 470.516 4.103 10 0 JIAEMO O=C(COc1ccc(-c2ncccn2)cc1C[N@@H+]1CC=C(c2ccccc2)CC1)NC[C@H]1CCCO1 ZINC000014991046 526945501 /nfs/dbraw/zinc/94/55/01/526945501.db2.gz PCUFTZJRWQPXDN-AREMUKBSSA-N 1 1 484.600 4.107 10 0 JIAEMO O=C(Cc1cccc(F)c1)NCc1nnc2n1CC[N@H+](Cc1ccc(-c3ccccc3Cl)o1)CC2 ZINC000023130065 556019387 /nfs/dbraw/zinc/01/93/87/556019387.db2.gz SVWAIXRUKKAVMK-UHFFFAOYSA-N 1 1 493.970 4.248 10 0 JIAEMO COc1ccccc1NC(=O)CC[C@H]1C[N@@H+](Cc2ccc(Cl)cc2)CC[C@H]1N1CCOCC1 ZINC000023144564 556022940 /nfs/dbraw/zinc/02/29/40/556022940.db2.gz BZGMCGHQQKBEJT-XUZZJYLKSA-N 1 1 472.029 4.290 10 0 JIAEMO COc1ccccc1NC(=O)CC[C@H]1CN(Cc2ccc(Cl)cc2)CC[C@H]1[NH+]1CCOCC1 ZINC000023144564 556022942 /nfs/dbraw/zinc/02/29/42/556022942.db2.gz BZGMCGHQQKBEJT-XUZZJYLKSA-N 1 1 472.029 4.290 10 0 JIAEMO O=C(N[C@@H]1CC[N@@H+](Cc2ccccc2)C1)c1cnn(-c2ncc3c(n2)-c2ccccc2CC3)c1C1CC1 ZINC000012132704 562959363 /nfs/dbraw/zinc/95/93/63/562959363.db2.gz SRCOZNFLMMWACR-XMMPIXPASA-N 1 1 490.611 4.310 10 0 JIAEMO C[NH+]1CCN(c2nc3c(c(Oc4ccc(F)cc4)n2)CN(C(=O)Nc2cccc(Cl)c2)CC3)CC1 ZINC000034676824 569641583 /nfs/dbraw/zinc/64/15/83/569641583.db2.gz DIUVORDYTGPNMQ-UHFFFAOYSA-N 1 1 496.974 4.403 10 0 JIAEMO COc1ccc(CN(Cc2cc3ccc(F)cc3nc2N(C)C)C(=O)[C@H]2CCCC[N@H+]2C)cc1 ZINC000020914227 195246404 /nfs/dbraw/zinc/24/64/04/195246404.db2.gz IQAGWYOBVDEMDB-RUZDIDTESA-N 1 1 464.585 4.462 10 0 JIAEMO O=C(CN1CC[NH+](Cc2ccccc2)CC1)N1N=C(c2ccccc2F)C[C@@H]1c1ccccc1 ZINC000036341622 569764702 /nfs/dbraw/zinc/76/47/02/569764702.db2.gz AFAGIRQAPUEJTP-HHHXNRCGSA-N 1 1 456.565 4.321 10 0 JIAEMO Cn1cc(C[N@@H+]2C[C@H]3C[C@H](Cn4c3ccc(NC(=O)c3cccs3)c4=O)C2)c2ccccc21 ZINC000003842054 194363744 /nfs/dbraw/zinc/36/37/44/194363744.db2.gz KKZCLYQSDYCVAS-ZWKOTPCHSA-N 1 1 458.587 4.273 10 0 biogenic JIAEMO Cc1ccccc1S(=O)(=O)Cc1ccc(C(=O)NC[C@@H]2CC[N@H+]([C@H](C)c3ccccc3)C2)o1 ZINC000020737113 195213387 /nfs/dbraw/zinc/21/33/87/195213387.db2.gz ILSFWBRSRHPNAG-RTWAWAEBSA-N 1 1 466.603 4.375 10 0 JIAEMO Cc1ccc(-n2cc3c(c(C(=O)NCC[N@H+](C)C4CCCCC4)c2=O)CC(C)(C)CC3=O)cc1 ZINC000065000492 525909404 /nfs/dbraw/zinc/90/94/04/525909404.db2.gz SRJKYEXYQAOCSS-UHFFFAOYSA-N 1 1 463.622 4.295 10 0 JIAEMO CSc1cccc(NC(=O)CC[C@H]2C[N@H+](Cc3ccccc3)CC[C@H]2N2CCN(C)CC2)c1 ZINC000020599564 555841265 /nfs/dbraw/zinc/84/12/65/555841265.db2.gz SPSWNHGMOQTMIX-JYFHCDHNSA-N 1 1 466.695 4.265 10 0 JIAEMO CSc1cccc(NC(=O)CC[C@H]2C[N@@H+](Cc3ccccc3)CC[C@H]2N2CCN(C)CC2)c1 ZINC000020599564 555841266 /nfs/dbraw/zinc/84/12/66/555841266.db2.gz SPSWNHGMOQTMIX-JYFHCDHNSA-N 1 1 466.695 4.265 10 0 JIAEMO Cc1c(C(=O)N[C@H]2CCC[N@@H+](Cc3ccccc3)C2)cnn1-c1nccc(-c2ccccc2F)n1 ZINC000012159102 555930045 /nfs/dbraw/zinc/93/00/45/555930045.db2.gz AKKUGVVIHKCSJT-NRFANRHFSA-N 1 1 470.552 4.171 10 0 JIAEMO COc1cc2ncc(C(N)=O)c(Nc3ccc(Cl)c(Cl)c3)c2cc1N1CC[NH+](C)CC1 ZINC000040936093 563157911 /nfs/dbraw/zinc/15/79/11/563157911.db2.gz PSQLDJGYHSFWDB-UHFFFAOYSA-N 1 1 460.365 4.145 10 0 JIAEMO C[NH+]1CCN(c2nc3c(c(Oc4ccccc4)n2)CN(C(=O)c2ccc(C(F)(F)F)cc2)CC3)CC1 ZINC000034676624 569641413 /nfs/dbraw/zinc/64/14/13/569641413.db2.gz PLXKFKMMYCFISD-UHFFFAOYSA-N 1 1 497.521 4.238 10 0 JIAEMO COc1ccc(C(=O)N(Cc2c(-c3ccc(F)cc3)noc2N2CC[NH+](C)CC2)C(C)C)cc1 ZINC000036312124 523612387 /nfs/dbraw/zinc/61/23/87/523612387.db2.gz HBOUTXIBYYTTII-UHFFFAOYSA-N 1 1 466.557 4.292 10 0 JIAEMO COc1ccc(C[N@@H+]2CCc3cc(OC)c(OC)cc3[C@H]2[C@H](C)NC(=O)NC(C)(C)C)cc1 ZINC000036043185 569754632 /nfs/dbraw/zinc/75/46/32/569754632.db2.gz WFAAVMJOLCKLMM-BXKMTCNYSA-N 1 1 455.599 4.298 10 0 JIAEMO COc1ccc(C[N@H+]2CCc3cc(OC)c(OC)cc3[C@H]2[C@H](C)NC(=O)NC(C)(C)C)cc1 ZINC000036043185 569754633 /nfs/dbraw/zinc/75/46/33/569754633.db2.gz WFAAVMJOLCKLMM-BXKMTCNYSA-N 1 1 455.599 4.298 10 0 JIAEMO CC(C)COC[C@@H](O)C[N@@H+](CCc1nc(-c2ccc(Br)cc2)no1)Cc1ccco1 ZINC000036154837 519755713 /nfs/dbraw/zinc/75/57/13/519755713.db2.gz PKLJKISDZNOXRA-IBGZPJMESA-N 1 1 478.387 4.170 10 0 JIAEMO