smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1nc([C@@H](C)[NH2+][C@@H](C)c2ccc(Br)cc2)cs1 ZINC000049525270 214013721 /nfs/dbraw/zinc/01/37/21/214013721.db2.gz XWBGBLWTDPQGTP-VHSXEESVSA-N 1 1 325.275 4.626 20 0 EJADMO C[N@@H+]1[C@@H]2CC[C@H]1C[C@@H](OC(c1ccc(F)cc1)c1ccc(F)cc1)C2 ZINC000100323002 219096969 /nfs/dbraw/zinc/09/69/69/219096969.db2.gz MHNSOBBJZCWUGS-PMOLBWCYSA-N 1 1 343.417 4.696 20 0 EJADMO C[C@@H]([NH2+]Cc1ccccc1Br)c1ccc(F)c(F)c1 ZINC000034992869 213003723 /nfs/dbraw/zinc/00/37/23/213003723.db2.gz WQFHDYILKCUMQY-SNVBAGLBSA-N 1 1 326.184 4.578 20 0 EJADMO COc1ccc([C@H]2CCC[N@@H+]2Cc2c(F)cccc2Cl)cc1OC ZINC000071854585 203129384 /nfs/dbraw/zinc/12/93/84/203129384.db2.gz WBLNNHMVKJYNRC-QGZVFWFLSA-N 1 1 349.833 4.833 20 0 EJADMO COc1ccc([C@H]2CCC[N@H+]2Cc2c(F)cccc2Cl)cc1OC ZINC000071854585 203129387 /nfs/dbraw/zinc/12/93/87/203129387.db2.gz WBLNNHMVKJYNRC-QGZVFWFLSA-N 1 1 349.833 4.833 20 0 EJADMO Fc1ccc(Br)c(C[NH2+]Cc2ccc(Cl)cc2)c1 ZINC000020210017 212112730 /nfs/dbraw/zinc/11/27/30/212112730.db2.gz FZJJOVBOGOJQSE-UHFFFAOYSA-N 1 1 328.612 4.531 20 0 EJADMO Fc1ccc(C[N@H+]2CCC[C@@H]3CCCC[C@@H]32)cc1Br ZINC000103980844 204092318 /nfs/dbraw/zinc/09/23/18/204092318.db2.gz LFCUNFQZMFQYMR-BBRMVZONSA-N 1 1 326.253 4.743 20 0 EJADMO C[C@H]([NH2+]Cc1ccc(F)c(F)c1)c1sccc1Br ZINC000049577549 214020512 /nfs/dbraw/zinc/02/05/12/214020512.db2.gz HGYPTFJRAFCBHE-QMMMGPOBSA-N 1 1 332.213 4.640 20 0 EJADMO Cc1cnc(C[N@H+](Cc2cccc(Br)c2)C(C)C)s1 ZINC000357306949 526010391 /nfs/dbraw/zinc/01/03/91/526010391.db2.gz MADWMNSICULZGR-UHFFFAOYSA-N 1 1 339.302 4.625 20 0 EJADMO Cc1cnc(C[N@@H+](Cc2cccc(Br)c2)C(C)C)s1 ZINC000357306949 526010404 /nfs/dbraw/zinc/01/04/04/526010404.db2.gz MADWMNSICULZGR-UHFFFAOYSA-N 1 1 339.302 4.625 20 0 EJADMO Fc1ccc(C[N@H+]2CCC[C@H]2C2CCCC2)cc1Br ZINC000103980878 219335215 /nfs/dbraw/zinc/33/52/15/219335215.db2.gz YEUIGQNMTVXXTL-INIZCTEOSA-N 1 1 326.253 4.743 20 0 EJADMO Brc1ccc(C[NH2+][C@H](c2ccco2)c2ccccc2)s1 ZINC000037977594 202072136 /nfs/dbraw/zinc/07/21/36/202072136.db2.gz AXBKKKQOQRASEB-INIZCTEOSA-N 1 1 348.265 4.983 20 0 EJADMO Fc1ccc(Br)c(C[NH2+]Cc2ccc(Cl)s2)c1 ZINC000037997454 213185981 /nfs/dbraw/zinc/18/59/81/213185981.db2.gz QYAWMHAZSINSGB-UHFFFAOYSA-N 1 1 334.641 4.593 20 0 EJADMO C[C@H]([NH2+]Cc1csc(Br)c1)c1c(F)cccc1F ZINC000037771902 213165005 /nfs/dbraw/zinc/16/50/05/213165005.db2.gz CPSWIJNPJQMYET-QMMMGPOBSA-N 1 1 332.213 4.640 20 0 EJADMO COc1ccc(F)cc1[C@@H](C)[NH2+]Cc1csc(Br)c1 ZINC000037089982 213133074 /nfs/dbraw/zinc/13/30/74/213133074.db2.gz JOVGIDNLSAMVKE-SECBINFHSA-N 1 1 344.249 4.509 20 0 EJADMO Fc1ccc(Br)c(C[NH2+]Cc2cccc(Cl)c2)c1 ZINC000037997392 202383443 /nfs/dbraw/zinc/38/34/43/202383443.db2.gz NBOGWBHWNGQGAU-UHFFFAOYSA-N 1 1 328.612 4.531 20 0 EJADMO C[C@@H]([NH2+]Cc1ccc(F)c(F)c1)c1sccc1Br ZINC000049577550 214020527 /nfs/dbraw/zinc/02/05/27/214020527.db2.gz HGYPTFJRAFCBHE-MRVPVSSYSA-N 1 1 332.213 4.640 20 0 EJADMO CC(C)c1oc([C@@H]2CCC[N@H+]2C[C@@H]2CCOC2)nc1-c1ccccc1 ZINC000363363801 519912135 /nfs/dbraw/zinc/91/21/35/519912135.db2.gz FKVCQKPFSCLDLE-WMZOPIPTSA-N 1 1 340.467 4.638 20 0 EJADMO C[N@@H+]1[C@@H]2CC[C@H]1C[C@@H](OC1c3ccccc3CCc3ccccc31)C2 ZINC000100079325 219090618 /nfs/dbraw/zinc/09/06/18/219090618.db2.gz ZWPODSUQWXAZNC-PMOLBWCYSA-N 1 1 333.475 4.516 20 0 in-man EJADMO C[N@@H+]1[C@@H]2CC[C@H]1C[C@@H](N[C@H](c1ccccc1)c1ccc(Cl)cc1)C2 ZINC000101061078 219115000 /nfs/dbraw/zinc/11/50/00/219115000.db2.gz NIYGPRSVPKAIKA-PLACYPQZSA-N 1 1 340.898 4.644 20 0 EJADMO C[C@@H]([NH2+]Cc1cc(F)ccc1Br)c1cccc(F)c1 ZINC000038039014 213195871 /nfs/dbraw/zinc/19/58/71/213195871.db2.gz BWAYSXXJEDLAIC-SNVBAGLBSA-N 1 1 326.184 4.578 20 0 EJADMO CSc1ccccc1NC(=O)CC[N@H+]1CCC[C@@H]1c1cccs1 ZINC000022199356 202080923 /nfs/dbraw/zinc/08/09/23/202080923.db2.gz OQISKPPUSQKGQO-OAHLLOKOSA-N 1 1 346.521 4.636 20 0 EJADMO C[C@H]([NH2+]Cc1cc(F)ccc1Br)c1cccc(F)c1 ZINC000038039013 202092603 /nfs/dbraw/zinc/09/26/03/202092603.db2.gz BWAYSXXJEDLAIC-JTQLQIEISA-N 1 1 326.184 4.578 20 0 EJADMO C[C@H]([NH2+]Cc1ccccc1Br)c1cc(F)ccc1F ZINC000035256201 213015827 /nfs/dbraw/zinc/01/58/27/213015827.db2.gz DCDAGDRIQZZBAV-JTQLQIEISA-N 1 1 326.184 4.578 20 0 EJADMO Cc1cccc(NC(=O)C[N@@H+](C)Cc2csc3ccccc23)c1C ZINC000071952313 203154356 /nfs/dbraw/zinc/15/43/56/203154356.db2.gz QPPHLYMZHPQVEV-UHFFFAOYSA-N 1 1 338.476 4.589 20 0 EJADMO Cc1cccc(NC(=O)C[N@H+](C)Cc2csc3ccccc23)c1C ZINC000071952313 203154358 /nfs/dbraw/zinc/15/43/58/203154358.db2.gz QPPHLYMZHPQVEV-UHFFFAOYSA-N 1 1 338.476 4.589 20 0 EJADMO Cc1c([C@H](C)[NH2+][C@H](C)c2cc(F)c(Cl)cc2Cl)cnn1C ZINC000037321838 525923894 /nfs/dbraw/zinc/92/38/94/525923894.db2.gz WPALWMQILPKJEF-BDAKNGLRSA-N 1 1 330.234 4.586 20 0 EJADMO COc1ccccc1C[NH2+]Cc1ccccc1OCc1ccccc1 ZINC000013720231 564020626 /nfs/dbraw/zinc/02/06/26/564020626.db2.gz FTVMVXOLLCFCEA-UHFFFAOYSA-N 1 1 333.431 4.564 20 0 EJADMO C[C@@H](c1ccccc1)[N@H+]1CCO[C@@H](c2ccc(Br)cc2)C1 ZINC000090549209 201371596 /nfs/dbraw/zinc/37/15/96/201371596.db2.gz YWMUEQLXCPKKRF-KBXCAEBGSA-N 1 1 346.268 4.584 20 0 EJADMO CC[C@H]1c2ccsc2CC[N@H+]1Cc1cncn1Cc1ccccc1 ZINC000012147697 211307611 /nfs/dbraw/zinc/30/76/11/211307611.db2.gz DHPZPMSDZHRMEI-IBGZPJMESA-N 1 1 337.492 4.502 20 0 EJADMO CC[C@H]1c2ccsc2CC[N@@H+]1Cc1cncn1Cc1ccccc1 ZINC000012147697 211307614 /nfs/dbraw/zinc/30/76/14/211307614.db2.gz DHPZPMSDZHRMEI-IBGZPJMESA-N 1 1 337.492 4.502 20 0 EJADMO Fc1ccc2c(c1)[C@H]([NH2+]Cc1ccc(Br)o1)CCS2 ZINC000035043799 526373856 /nfs/dbraw/zinc/37/38/56/526373856.db2.gz FKRFODGKRSDXRH-GFCCVEGCSA-N 1 1 342.233 4.508 20 0 EJADMO CCC[N@H+]1CCCC[C@@H]1c1ccc(N2CCC3(CC(F)C3)CC2)nc1 ZINC001164416160 718884339 /nfs/dbraw/zinc/88/43/39/718884339.db2.gz SRQIZAKAVSPQAJ-LJQANCHMSA-N 1 1 345.506 4.737 20 0 EJADMO C[C@@H]([NH2+]Cc1cc(F)ccc1Br)c1ccccc1F ZINC000038038970 213196022 /nfs/dbraw/zinc/19/60/22/213196022.db2.gz GCAYPJXUGUHJDV-SNVBAGLBSA-N 1 1 326.184 4.578 20 0 EJADMO Brc1ccc(C[NH2+][C@@H](c2ccco2)c2ccccc2)s1 ZINC000037977595 202072175 /nfs/dbraw/zinc/07/21/75/202072175.db2.gz AXBKKKQOQRASEB-MRXNPFEDSA-N 1 1 348.265 4.983 20 0 EJADMO Cc1oc(-c2ccccc2)nc1C[N@@H+]1C[C@H](C)C[C@@H]1c1cccnc1 ZINC000359864779 201114724 /nfs/dbraw/zinc/11/47/24/201114724.db2.gz CDCDNUYGHVFFMC-FOIQADDNSA-N 1 1 333.435 4.628 20 0 EJADMO Cc1oc(-c2ccccc2)nc1C[N@H+]1C[C@H](C)C[C@@H]1c1cccnc1 ZINC000359864779 201114728 /nfs/dbraw/zinc/11/47/28/201114728.db2.gz CDCDNUYGHVFFMC-FOIQADDNSA-N 1 1 333.435 4.628 20 0 EJADMO CC(C)c1[nH+]ccn1Cc1coc(-c2ccc(C(F)(F)F)cc2)n1 ZINC000072101547 203162956 /nfs/dbraw/zinc/16/29/56/203162956.db2.gz LCYKJTKXNPSLEM-UHFFFAOYSA-N 1 1 335.329 4.729 20 0 EJADMO C[C@@H]([NH2+]Cc1cc(F)ccc1F)c1sccc1Br ZINC000104260827 204103552 /nfs/dbraw/zinc/10/35/52/204103552.db2.gz SMAVXMDPSKNZMM-MRVPVSSYSA-N 1 1 332.213 4.640 20 0 EJADMO Cc1cccc(C[N@@H+]2CCCC[C@H]2c2nc(-c3ccccc3)no2)c1 ZINC000078472169 217057565 /nfs/dbraw/zinc/05/75/65/217057565.db2.gz GMICUHFTMQLMFD-IBGZPJMESA-N 1 1 333.435 4.772 20 0 EJADMO Cc1cccc(C[N@H+]2CCCC[C@H]2c2nc(-c3ccccc3)no2)c1 ZINC000078472169 217057567 /nfs/dbraw/zinc/05/75/67/217057567.db2.gz GMICUHFTMQLMFD-IBGZPJMESA-N 1 1 333.435 4.772 20 0 EJADMO Cc1cccc(C[N@@H+]2CCCC[C@@H]2c2nc(-c3ccccc3)no2)c1 ZINC000078472166 217057941 /nfs/dbraw/zinc/05/79/41/217057941.db2.gz GMICUHFTMQLMFD-LJQANCHMSA-N 1 1 333.435 4.772 20 0 EJADMO Cc1cccc(C[N@H+]2CCCC[C@@H]2c2nc(-c3ccccc3)no2)c1 ZINC000078472166 217057943 /nfs/dbraw/zinc/05/79/43/217057943.db2.gz GMICUHFTMQLMFD-LJQANCHMSA-N 1 1 333.435 4.772 20 0 EJADMO Cc1nc([C@@H](C)[NH2+][C@H](C)c2ccc(Br)cc2)cs1 ZINC000049525274 214014005 /nfs/dbraw/zinc/01/40/05/214014005.db2.gz XWBGBLWTDPQGTP-NXEZZACHSA-N 1 1 325.275 4.626 20 0 EJADMO C[C@@H]([NH2+]Cc1ccc(Br)s1)c1c(F)cccc1F ZINC000037996436 213186152 /nfs/dbraw/zinc/18/61/52/213186152.db2.gz FTUZXRYJOCCYHT-MRVPVSSYSA-N 1 1 332.213 4.640 20 0 EJADMO C[C@@H]([NH2+]Cc1ccccc1Br)c1cc(F)ccc1F ZINC000035256202 213015540 /nfs/dbraw/zinc/01/55/40/213015540.db2.gz DCDAGDRIQZZBAV-SNVBAGLBSA-N 1 1 326.184 4.578 20 0 EJADMO C[C@H]([NH2+]Cc1cc(Br)ccc1F)c1ccc(F)c(F)c1 ZINC000034992878 213003744 /nfs/dbraw/zinc/00/37/44/213003744.db2.gz YVGYIPZAKDFLBI-VIFPVBQESA-N 1 1 344.174 4.717 20 0 EJADMO O=C(CC[N@H+]1CCC[C@H]1c1cccs1)Nc1ccccc1Cl ZINC000022194340 212281421 /nfs/dbraw/zinc/28/14/21/212281421.db2.gz ZRJFUIMSMFJJMR-HNNXBMFYSA-N 1 1 334.872 4.567 20 0 EJADMO CC[N@@H+](Cc1cc(Br)ccc1OC)C1CCCCC1 ZINC000070138711 203074723 /nfs/dbraw/zinc/07/47/23/203074723.db2.gz PAPDSWAYVXJUMU-UHFFFAOYSA-N 1 1 326.278 4.612 20 0 EJADMO Cc1ccccc1[C@@H]1CCC[N@@H+]1CC(=O)Nc1ccccc1C(C)C ZINC000097476108 219028100 /nfs/dbraw/zinc/02/81/00/219028100.db2.gz QDMWKYHBKORJII-NRFANRHFSA-N 1 1 336.479 4.894 20 0 EJADMO CC(C)c1oc([C@@H]2CCC[N@H+]2C[C@H]2CCOC2)nc1-c1ccccc1 ZINC000363363798 519912119 /nfs/dbraw/zinc/91/21/19/519912119.db2.gz FKVCQKPFSCLDLE-AEFFLSMTSA-N 1 1 340.467 4.638 20 0 EJADMO COc1ccccc1C[NH2+]Cc1ccc(-c2ccc(Cl)cc2)o1 ZINC000013720650 563716498 /nfs/dbraw/zinc/71/64/98/563716498.db2.gz NWECOXSHWUBREQ-UHFFFAOYSA-N 1 1 327.811 4.898 20 0 EJADMO CSc1ccccc1NC(=O)CC[N@H+]1CCC[C@H]1c1cccs1 ZINC000022199360 202080735 /nfs/dbraw/zinc/08/07/35/202080735.db2.gz OQISKPPUSQKGQO-HNNXBMFYSA-N 1 1 346.521 4.636 20 0 EJADMO Cc1ccc(NC(=O)[C@@H]([NH2+]Cc2ccc(F)cc2)c2ccccc2)cc1 ZINC000021819992 212253579 /nfs/dbraw/zinc/25/35/79/212253579.db2.gz MRGQQIQMUQFIHP-NRFANRHFSA-N 1 1 348.421 4.604 20 0 EJADMO Cc1ccccc1[C@H]1CCC[N@@H+]1CC(=O)Nc1ccccc1C(C)C ZINC000097476109 219028749 /nfs/dbraw/zinc/02/87/49/219028749.db2.gz QDMWKYHBKORJII-OAQYLSRUSA-N 1 1 336.479 4.894 20 0 EJADMO Cc1c([C@@H](C)[NH2+][C@@H](C)c2cc(F)c(Cl)cc2Cl)cnn1C ZINC000037321835 525900885 /nfs/dbraw/zinc/90/08/85/525900885.db2.gz WPALWMQILPKJEF-DTWKUNHWSA-N 1 1 330.234 4.586 20 0 EJADMO COc1ccccc1C[NH2+]Cc1ccc(-c2ccccc2Cl)o1 ZINC000013720762 563716409 /nfs/dbraw/zinc/71/64/09/563716409.db2.gz VLHYDICHZACYOJ-UHFFFAOYSA-N 1 1 327.811 4.898 20 0 EJADMO CCC1CCC([N@@H+](C)Cc2ccc(F)c(Br)c2)CC1 ZINC000103991055 219335986 /nfs/dbraw/zinc/33/59/86/219335986.db2.gz PYGSOINEGVOWOY-UHFFFAOYSA-N 1 1 328.269 4.989 20 0 EJADMO C[C@H]([NH2+]Cc1ccc(Br)s1)c1c(F)cccc1F ZINC000037996435 213186033 /nfs/dbraw/zinc/18/60/33/213186033.db2.gz FTUZXRYJOCCYHT-QMMMGPOBSA-N 1 1 332.213 4.640 20 0 EJADMO C[C@@H]([NH2+]Cc1cc(Br)ccc1F)c1ccc(F)c(F)c1 ZINC000034992879 213004040 /nfs/dbraw/zinc/00/40/40/213004040.db2.gz YVGYIPZAKDFLBI-SECBINFHSA-N 1 1 344.174 4.717 20 0 EJADMO C[C@H]([NH2+]Cc1cc(F)ccc1F)c1sccc1Br ZINC000104260823 204103776 /nfs/dbraw/zinc/10/37/76/204103776.db2.gz SMAVXMDPSKNZMM-QMMMGPOBSA-N 1 1 332.213 4.640 20 0 EJADMO Cc1c([C@@H](C)[NH2+][C@H](C)c2cc(F)c(Cl)cc2Cl)cnn1C ZINC000037321837 525902331 /nfs/dbraw/zinc/90/23/31/525902331.db2.gz WPALWMQILPKJEF-RKDXNWHRSA-N 1 1 330.234 4.586 20 0 EJADMO CCC[N@H+]1CCCC[C@H]1c1ccc(N2CCC3(CC(F)C3)CC2)nc1 ZINC001164416155 718884397 /nfs/dbraw/zinc/88/43/97/718884397.db2.gz SRQIZAKAVSPQAJ-IBGZPJMESA-N 1 1 345.506 4.737 20 0 EJADMO C[C@@H]([NH2+]Cc1cc(Br)cs1)c1c(F)cccc1F ZINC000037771945 202364277 /nfs/dbraw/zinc/36/42/77/202364277.db2.gz LGWPNNUFFNQLNH-MRVPVSSYSA-N 1 1 332.213 4.640 20 0 EJADMO Fc1ccc(Br)cc1C[NH2+]Cc1ccccc1Cl ZINC000019908167 212082874 /nfs/dbraw/zinc/08/28/74/212082874.db2.gz ZCJGDMQWCQNBDJ-UHFFFAOYSA-N 1 1 328.612 4.531 20 0 EJADMO Cc1nc([C@H](C)[NH2+][C@@H](C)c2ccc(Br)cc2)cs1 ZINC000049525272 214014300 /nfs/dbraw/zinc/01/43/00/214014300.db2.gz XWBGBLWTDPQGTP-UWVGGRQHSA-N 1 1 325.275 4.626 20 0 EJADMO CC(C)c1oc([C@H]2CCC[N@H+]2C[C@@H]2CCOC2)nc1-c1ccccc1 ZINC000363363799 519912641 /nfs/dbraw/zinc/91/26/41/519912641.db2.gz FKVCQKPFSCLDLE-FUHWJXTLSA-N 1 1 340.467 4.638 20 0 EJADMO CC[N@H+]1CCCC[C@@H]1c1ccc(N2CCC3(CCCC3)CC2)nc1 ZINC001164419283 718894073 /nfs/dbraw/zinc/89/40/73/718894073.db2.gz HTLDTNHTZTZLAK-LJQANCHMSA-N 1 1 327.516 4.789 20 0 EJADMO Fc1cccc(Cl)c1C[NH2+]Cc1ccc(Br)s1 ZINC000037985113 213183455 /nfs/dbraw/zinc/18/34/55/213183455.db2.gz KGNGBDLQEWIEID-UHFFFAOYSA-N 1 1 334.641 4.593 20 0 EJADMO C[C@H]([NH2+]Cc1cc(Br)cs1)c1c(F)cccc1F ZINC000037771944 213165818 /nfs/dbraw/zinc/16/58/18/213165818.db2.gz LGWPNNUFFNQLNH-QMMMGPOBSA-N 1 1 332.213 4.640 20 0 EJADMO C[C@@H]([NH2+][C@H](c1cnn(C)c1)c1ccccc1)c1ccc(Cl)s1 ZINC000359906859 201118606 /nfs/dbraw/zinc/11/86/06/201118606.db2.gz WOYVDDISYKBQOO-PXAZEXFGSA-N 1 1 331.872 4.575 20 0 EJADMO C[C@@H]1C[C@H](C)C[N@H+](CCC(=O)Nc2ccccc2-c2ccccc2)C1 ZINC000022197894 212281656 /nfs/dbraw/zinc/28/16/56/212281656.db2.gz KCQYYUIOBIIVPX-HDICACEKSA-N 1 1 336.479 4.660 20 0 EJADMO CC1(C)CC(NCc2ccc(-c3ccccc3)s2)CC(C)(C)[NH2+]1 ZINC000008936592 211019725 /nfs/dbraw/zinc/01/97/25/211019725.db2.gz WZYZKWMLYOEPCL-UHFFFAOYSA-N 1 1 328.525 4.814 20 0 EJADMO Clc1ccc(-c2nnc(C[N@H+]3CCC[C@H]3C3CCCC3)o2)cc1 ZINC000067978346 215265535 /nfs/dbraw/zinc/26/55/35/215265535.db2.gz QVGLJKPFUPKROX-INIZCTEOSA-N 1 1 331.847 4.545 20 0 EJADMO COc1ccc(F)cc1[C@H](C)[NH2+]Cc1csc(Br)c1 ZINC000037089981 213133170 /nfs/dbraw/zinc/13/31/70/213133170.db2.gz JOVGIDNLSAMVKE-VIFPVBQESA-N 1 1 344.249 4.509 20 0 EJADMO C[C@H]([NH2+]Cc1cc(F)ccc1F)c1ccccc1Br ZINC000036945373 213127751 /nfs/dbraw/zinc/12/77/51/213127751.db2.gz KYQGUPGUMBOUCO-JTQLQIEISA-N 1 1 326.184 4.578 20 0 EJADMO C[C@@H]([NH2+]Cc1csc(Br)c1)c1c(F)cccc1F ZINC000037771903 213166258 /nfs/dbraw/zinc/16/62/58/213166258.db2.gz CPSWIJNPJQMYET-MRVPVSSYSA-N 1 1 332.213 4.640 20 0 EJADMO Cc1oc(-c2ccccc2)nc1C[N@@H+]1C[C@@H](C)C[C@@H]1c1cccnc1 ZINC000359864786 201115076 /nfs/dbraw/zinc/11/50/76/201115076.db2.gz CDCDNUYGHVFFMC-MGPUTAFESA-N 1 1 333.435 4.628 20 0 EJADMO Cc1oc(-c2ccccc2)nc1C[N@H+]1C[C@@H](C)C[C@@H]1c1cccnc1 ZINC000359864786 201115079 /nfs/dbraw/zinc/11/50/79/201115079.db2.gz CDCDNUYGHVFFMC-MGPUTAFESA-N 1 1 333.435 4.628 20 0 EJADMO Cc1ccc(NC(=O)[C@H]([NH2+]Cc2ccc(F)cc2)c2ccccc2)cc1 ZINC000021819994 212253566 /nfs/dbraw/zinc/25/35/66/212253566.db2.gz MRGQQIQMUQFIHP-OAQYLSRUSA-N 1 1 348.421 4.604 20 0 EJADMO Fc1ccc(Br)c(C[NH2+]Cc2ccccc2Cl)c1 ZINC000020045589 212097054 /nfs/dbraw/zinc/09/70/54/212097054.db2.gz NIJRYUMXKAYBNK-UHFFFAOYSA-N 1 1 328.612 4.531 20 0 EJADMO Cc1cc([C@@H](C)[NH2+]Cc2cc(Br)ccc2F)c(C)o1 ZINC000041069261 204000213 /nfs/dbraw/zinc/00/02/13/204000213.db2.gz GQEDPTVYSQNICK-SNVBAGLBSA-N 1 1 326.209 4.649 20 0 EJADMO Fc1ccc(Br)c(C[NH2+]Cc2ccc(F)c(Cl)c2)c1 ZINC000053156650 214166582 /nfs/dbraw/zinc/16/65/82/214166582.db2.gz AAAKFOBDKQONDW-UHFFFAOYSA-N 1 1 346.602 4.671 20 0 EJADMO C[C@@H]([NH2+]Cc1cc(F)ccc1F)c1ccccc1Br ZINC000036945374 213127397 /nfs/dbraw/zinc/12/73/97/213127397.db2.gz KYQGUPGUMBOUCO-SNVBAGLBSA-N 1 1 326.184 4.578 20 0 EJADMO C[N@H+](Cc1coc(-c2ccc(C(F)(F)F)cc2)n1)Cc1ccccc1 ZINC000072185645 203183408 /nfs/dbraw/zinc/18/34/08/203183408.db2.gz ZDFWXQJHFFWVAM-UHFFFAOYSA-N 1 1 346.352 4.992 20 0 EJADMO C[N@@H+](Cc1coc(-c2ccc(C(F)(F)F)cc2)n1)Cc1ccccc1 ZINC000072185645 203183412 /nfs/dbraw/zinc/18/34/12/203183412.db2.gz ZDFWXQJHFFWVAM-UHFFFAOYSA-N 1 1 346.352 4.992 20 0 EJADMO Cc1nc(C[NH2+][C@@H](c2ccc(F)cc2)C(C)(C)C)nc2ccccc12 ZINC000097079398 218938814 /nfs/dbraw/zinc/93/88/14/218938814.db2.gz DWTSAPFMHDKWAA-FQEVSTJZSA-N 1 1 337.442 4.954 20 0 EJADMO Cc1c([C@H](C)[NH2+][C@@H](C)c2cc(F)c(Cl)cc2Cl)cnn1C ZINC000037321836 525921385 /nfs/dbraw/zinc/92/13/85/525921385.db2.gz WPALWMQILPKJEF-IUCAKERBSA-N 1 1 330.234 4.586 20 0 EJADMO CC[NH+](CC)CCCNCc1cn(Cc2ccccc2)c2ccccc12 ZINC000248242879 564053117 /nfs/dbraw/zinc/05/31/17/564053117.db2.gz HVRDPYCAMUBVDR-UHFFFAOYSA-N 1 1 349.522 4.511 20 0 EJADMO C[N@@H+](Cc1ccc(N2CCC(CCc3ccccc3)CC2)nc1)C1CC1 ZINC001165045130 721940427 /nfs/dbraw/zinc/94/04/27/721940427.db2.gz URUZMQPMLORXKG-UHFFFAOYSA-N 1 1 349.522 4.525 20 0 EJADMO C[C@@H]1C[C@H](C)C[N@H+](Cc2nnc(-c3ccc(Cl)cc3Cl)o2)C1 ZINC000066411090 215039427 /nfs/dbraw/zinc/03/94/27/215039427.db2.gz MMQNGFYBCXZTIX-PHIMTYICSA-N 1 1 340.254 4.521 20 0 EJADMO Fc1ccc(C[N@H+]2CCC[C@@H]2C2CCCC2)cc1Br ZINC000103980872 219335446 /nfs/dbraw/zinc/33/54/46/219335446.db2.gz YEUIGQNMTVXXTL-MRXNPFEDSA-N 1 1 326.253 4.743 20 0 EJADMO O[C@@H](C[N@@H+](Cc1ccccc1)Cc1ccc(F)cc1)c1ccccc1 ZINC000036031423 213056436 /nfs/dbraw/zinc/05/64/36/213056436.db2.gz NEHIDZQEWZMFJX-QFIPXVFZSA-N 1 1 335.422 4.562 20 0 EJADMO O[C@H](C[N@@H+](Cc1ccccc1)Cc1ccc(F)cc1)c1ccccc1 ZINC000036031425 213056317 /nfs/dbraw/zinc/05/63/17/213056317.db2.gz NEHIDZQEWZMFJX-JOCHJYFZSA-N 1 1 335.422 4.562 20 0 EJADMO CC(C)c1ccccc1NC(=O)C[N@@H+]1CCC[C@H]1c1cccc(F)c1 ZINC000097476906 219028822 /nfs/dbraw/zinc/02/88/22/219028822.db2.gz VABVKGGYRNZNQB-FQEVSTJZSA-N 1 1 340.442 4.725 20 0 EJADMO CC(C)c1ccccc1NC(=O)C[N@H+]1CCC[C@H]1c1cccc(F)c1 ZINC000097476906 219028824 /nfs/dbraw/zinc/02/88/24/219028824.db2.gz VABVKGGYRNZNQB-FQEVSTJZSA-N 1 1 340.442 4.725 20 0 EJADMO C[C@@H]1C[C@H](C)C[N@H+](Cc2coc(-c3ccc(Br)cc3)n2)C1 ZINC000072186135 216067531 /nfs/dbraw/zinc/06/75/31/216067531.db2.gz XRNINQOREKYDPG-BETUJISGSA-N 1 1 349.272 4.582 20 0 EJADMO COc1ccc([C@H]2CCC[N@H+]2Cc2ccccc2Cl)cc1OC ZINC000071854583 203128995 /nfs/dbraw/zinc/12/89/95/203128995.db2.gz LDTZKOACKDDCPU-QGZVFWFLSA-N 1 1 331.843 4.694 20 0 EJADMO CC(C)c1oc([C@H]2CCC[N@H+]2C[C@H]2CCOC2)nc1-c1ccccc1 ZINC000363363800 519912934 /nfs/dbraw/zinc/91/29/34/519912934.db2.gz FKVCQKPFSCLDLE-SJLPKXTDSA-N 1 1 340.467 4.638 20 0 EJADMO Cc1ccc2c(C[NH2+][C@@H](C)c3ccc(F)cc3F)cc(=O)oc2c1C ZINC000007374703 526130830 /nfs/dbraw/zinc/13/08/30/526130830.db2.gz ALPLCTNVTQIAAC-ZDUSSCGKSA-N 1 1 343.373 4.539 20 0 EJADMO CC(C)c1ccc(C[N@H+](Cc2nnc(-c3ccco3)o2)C2CC2)cc1 ZINC000050275014 214051643 /nfs/dbraw/zinc/05/16/43/214051643.db2.gz HCCRCXXPXCGAON-UHFFFAOYSA-N 1 1 337.423 4.618 20 0 EJADMO CC(C)c1ccc(C[N@@H+](Cc2nnc(-c3ccco3)o2)C2CC2)cc1 ZINC000050275014 214051644 /nfs/dbraw/zinc/05/16/44/214051644.db2.gz HCCRCXXPXCGAON-UHFFFAOYSA-N 1 1 337.423 4.618 20 0 EJADMO C[C@H](c1ccccc1)N1CC[NH+](Cc2ccc3ccccc3c2)CC1 ZINC000039199142 213231312 /nfs/dbraw/zinc/23/13/12/213231312.db2.gz IUYXZBIKBMPWJY-LJQANCHMSA-N 1 1 330.475 4.719 20 0 EJADMO CSc1ccc(C[NH2+]Cc2cc(F)ccc2Br)cc1 ZINC000037997399 202080238 /nfs/dbraw/zinc/08/02/38/202080238.db2.gz SITFKXOXNKEAHC-UHFFFAOYSA-N 1 1 340.261 4.600 20 0 EJADMO C[C@@H]([NH2+][C@@H](c1cnn(C)c1)c1ccccc1)c1ccc(Cl)s1 ZINC000359906875 201118313 /nfs/dbraw/zinc/11/83/13/201118313.db2.gz WOYVDDISYKBQOO-SJKOYZFVSA-N 1 1 331.872 4.575 20 0 EJADMO COc1ccc(C[NH2+]C(c2ccccc2)c2ccccc2)c(OC)c1 ZINC000022772441 212323342 /nfs/dbraw/zinc/32/33/42/212323342.db2.gz DERPLPAWBASBQW-UHFFFAOYSA-N 1 1 333.431 4.583 20 0 EJADMO CC[N@H+]1CCCC[C@H]1c1ccc(N2CCC3(CCCC3)CC2)nc1 ZINC001164419282 718894163 /nfs/dbraw/zinc/89/41/63/718894163.db2.gz HTLDTNHTZTZLAK-IBGZPJMESA-N 1 1 327.516 4.789 20 0 EJADMO CCN(CC)C(=O)[C@H]([NH2+][C@@H](C)c1cccc(Cl)c1)c1ccccc1 ZINC000098081310 219080231 /nfs/dbraw/zinc/08/02/31/219080231.db2.gz WLHYHFBHFUJXRC-HNAYVOBHSA-N 1 1 344.886 4.600 20 0 EJADMO C[C@@H]([NH2+]Cc1cc(F)ccc1Br)c1ccc(F)cc1 ZINC000038038975 213196080 /nfs/dbraw/zinc/19/60/80/213196080.db2.gz SMNSOVHUOVNIRJ-SNVBAGLBSA-N 1 1 326.184 4.578 20 0 EJADMO C[C@H]([NH2+]Cc1ccccc1Br)c1ccc(F)c(F)c1 ZINC000034992868 213003773 /nfs/dbraw/zinc/00/37/73/213003773.db2.gz WQFHDYILKCUMQY-JTQLQIEISA-N 1 1 326.184 4.578 20 0 EJADMO O=C(CC[N@H+]1CCC[C@@H]1c1cccs1)Nc1ccccc1Cl ZINC000022194337 212281501 /nfs/dbraw/zinc/28/15/01/212281501.db2.gz ZRJFUIMSMFJJMR-OAHLLOKOSA-N 1 1 334.872 4.567 20 0 EJADMO Fc1ccc(C[NH2+]Cc2ccccc2Cl)c(Br)c1 ZINC000020045613 212097285 /nfs/dbraw/zinc/09/72/85/212097285.db2.gz BIQOXNZVZWMRNA-UHFFFAOYSA-N 1 1 328.612 4.531 20 0 EJADMO Fc1ccc2c(c1)[C@@H]([NH2+]Cc1ccc(Br)o1)CCS2 ZINC000035043802 526372663 /nfs/dbraw/zinc/37/26/63/526372663.db2.gz FKRFODGKRSDXRH-LBPRGKRZSA-N 1 1 342.233 4.508 20 0 EJADMO