smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(Nc2[nH+]c3ccccc3n2Cc2ccccc2)cc1 ZINC000000513246 340377488 /nfs/dbraw/zinc/37/74/88/340377488.db2.gz SRWUHAYWJOQRAC-UHFFFAOYSA-N 1 1 313.404 5.137 10 0 DKAEMO C[C@@H]1CCCC[N@H+]1CCc1c2ccccc2[nH]c1-c1ccccc1 ZINC000003922292 181057980 /nfs/dbraw/zinc/05/79/80/181057980.db2.gz PYPVMGCWFRRKNC-QGZVFWFLSA-N 1 1 318.464 5.252 10 0 DKAEMO CCCCCC[C@H]1CCCC[N@H+]1C[C@H](O)c1ccc(Cl)cc1 ZINC000004428720 181109185 /nfs/dbraw/zinc/10/91/85/181109185.db2.gz VXSCAOYQQIVPKR-OALUTQOASA-N 1 1 323.908 5.198 10 0 DKAEMO CCCC[C@@H]1CC[C@]2(C)c3[nH]c4ccccc4c3CCC[N@@H+]2C1 ZINC000005421024 181241221 /nfs/dbraw/zinc/24/12/21/181241221.db2.gz GWOHHWQVHIKTIT-IIBYNOLFSA-N 1 1 310.485 5.232 10 0 DKAEMO CCCC[C@@H]1CC[C@@]2(C)c3[nH]c4ccccc4c3CCC[N@@H+]2C1 ZINC000005421031 181241580 /nfs/dbraw/zinc/24/15/80/181241580.db2.gz GWOHHWQVHIKTIT-IERDGZPVSA-N 1 1 310.485 5.232 10 0 DKAEMO CCCC[C@H]1CC[C@]2(C)c3[nH]c4ccccc4c3CCC[N@@H+]2C1 ZINC000005421281 181241260 /nfs/dbraw/zinc/24/12/60/181241260.db2.gz GWOHHWQVHIKTIT-HRAATJIYSA-N 1 1 310.485 5.232 10 0 DKAEMO CCCC[C@H]1CC[C@@]2(C)c3[nH]c4ccccc4c3CCC[N@@H+]2C1 ZINC000005421287 181241511 /nfs/dbraw/zinc/24/15/11/181241511.db2.gz GWOHHWQVHIKTIT-KKSFZXQISA-N 1 1 310.485 5.232 10 0 DKAEMO Cc1scc(C[N@H+](C)Cc2ccccc2)c1-c1ccc(C)cc1 ZINC000006895166 563898888 /nfs/dbraw/zinc/89/88/88/563898888.db2.gz HBOQKOHPPQDFBS-UHFFFAOYSA-N 1 1 321.489 5.664 10 0 DKAEMO C[C@H]1CCCC[N@H+]1CCc1c2ccccc2[nH]c1-c1ccccc1 ZINC000013913276 181909651 /nfs/dbraw/zinc/90/96/51/181909651.db2.gz PYPVMGCWFRRKNC-KRWDZBQOSA-N 1 1 318.464 5.252 10 0 DKAEMO C[C@@H]1C[C@@H](CN2c3ccccc3Sc3ccccc32)[C@@H](C)[N@H+]1C ZINC000016954995 563412853 /nfs/dbraw/zinc/41/28/53/563412853.db2.gz QQSZFVCXPDARGG-OAGGEKHMSA-N 1 1 324.493 5.018 10 0 DKAEMO C[C@@H]1C[C@H](CN2c3ccccc3Sc3ccccc32)[C@@H](C)[N@H+]1C ZINC000016954998 563412989 /nfs/dbraw/zinc/41/29/89/563412989.db2.gz QQSZFVCXPDARGG-BZUAXINKSA-N 1 1 324.493 5.018 10 0 DKAEMO Clc1ccc(CNc2cc[nH+]c3cc(Cl)ccc23)cc1 ZINC000019230486 182109065 /nfs/dbraw/zinc/10/90/65/182109065.db2.gz AKQZWFAONKRYTD-UHFFFAOYSA-N 1 1 303.192 5.154 10 0 DKAEMO C[C@@H]([NH2+]Cc1ccc(Cl)cc1Cl)c1ccccc1Cl ZINC000019988433 182174482 /nfs/dbraw/zinc/17/44/82/182174482.db2.gz UZDODMKDGJYOQE-SNVBAGLBSA-N 1 1 314.643 5.498 10 0 DKAEMO C[C@H]([NH2+]Cc1ccc(Cl)cc1Cl)c1ccccc1Cl ZINC000019988437 182174417 /nfs/dbraw/zinc/17/44/17/182174417.db2.gz UZDODMKDGJYOQE-JTQLQIEISA-N 1 1 314.643 5.498 10 0 DKAEMO C[C@@H]([NH2+]Cc1cccc(Cl)c1Cl)c1ccccc1Cl ZINC000019989782 182174685 /nfs/dbraw/zinc/17/46/85/182174685.db2.gz RTHOXSAVSXCSDT-SNVBAGLBSA-N 1 1 314.643 5.498 10 0 DKAEMO C[C@H]([NH2+]Cc1cccc(Cl)c1Cl)c1ccccc1Cl ZINC000019989787 182174650 /nfs/dbraw/zinc/17/46/50/182174650.db2.gz RTHOXSAVSXCSDT-JTQLQIEISA-N 1 1 314.643 5.498 10 0 DKAEMO COc1ccccc1[C@@H](C)[NH2+][C@@H](C)c1ccc(Cl)cc1Cl ZINC000019997739 182176001 /nfs/dbraw/zinc/17/60/01/182176001.db2.gz USQWTHGWSCEUKP-NWDGAFQWSA-N 1 1 324.251 5.414 10 0 DKAEMO COc1ccccc1[C@H](C)[NH2+][C@@H](C)c1ccc(Cl)cc1Cl ZINC000019997742 182175982 /nfs/dbraw/zinc/17/59/82/182175982.db2.gz USQWTHGWSCEUKP-RYUDHWBXSA-N 1 1 324.251 5.414 10 0 DKAEMO COc1ccccc1[C@@H](C)[NH2+][C@H](C)c1ccc(Cl)cc1Cl ZINC000019997745 182176029 /nfs/dbraw/zinc/17/60/29/182176029.db2.gz USQWTHGWSCEUKP-VXGBXAGGSA-N 1 1 324.251 5.414 10 0 DKAEMO COc1ccccc1[C@H](C)[NH2+][C@H](C)c1ccc(Cl)cc1Cl ZINC000019997749 182175977 /nfs/dbraw/zinc/17/59/77/182175977.db2.gz USQWTHGWSCEUKP-NEPJUHHUSA-N 1 1 324.251 5.414 10 0 DKAEMO C[C@@H]([NH2+]Cc1ccccc1Cl)c1ccc(Cl)cc1Cl ZINC000020020993 182179540 /nfs/dbraw/zinc/17/95/40/182179540.db2.gz DVMFSMOFBCLMRS-SNVBAGLBSA-N 1 1 314.643 5.498 10 0 DKAEMO C[C@H]([NH2+]Cc1ccccc1Cl)c1ccc(Cl)cc1Cl ZINC000020020995 182179705 /nfs/dbraw/zinc/17/97/05/182179705.db2.gz DVMFSMOFBCLMRS-JTQLQIEISA-N 1 1 314.643 5.498 10 0 DKAEMO C[C@@H]([NH2+]Cc1c(F)cccc1F)c1ccc(Cl)c(Cl)c1 ZINC000020024639 182180303 /nfs/dbraw/zinc/18/03/03/182180303.db2.gz UCFXZQMOFRYGJN-SECBINFHSA-N 1 1 316.178 5.122 10 0 DKAEMO C[C@H]([NH2+]Cc1c(F)cccc1F)c1ccc(Cl)c(Cl)c1 ZINC000020024642 182180399 /nfs/dbraw/zinc/18/03/99/182180399.db2.gz UCFXZQMOFRYGJN-VIFPVBQESA-N 1 1 316.178 5.122 10 0 DKAEMO C[C@@H]([NH2+][C@@H](C)c1ccc(Cl)cc1Cl)c1ccccc1F ZINC000020547516 333362814 /nfs/dbraw/zinc/36/28/14/333362814.db2.gz OGBBZSXZAQEFRI-WDEREUQCSA-N 1 1 312.215 5.544 10 0 DKAEMO C[C@H]([NH2+][C@@H](C)c1ccc(Cl)cc1Cl)c1ccccc1F ZINC000020547517 333362831 /nfs/dbraw/zinc/36/28/31/333362831.db2.gz OGBBZSXZAQEFRI-QWRGUYRKSA-N 1 1 312.215 5.544 10 0 DKAEMO C[C@@H]([NH2+][C@H](C)c1ccc(Cl)cc1Cl)c1ccccc1F ZINC000020547518 333362847 /nfs/dbraw/zinc/36/28/47/333362847.db2.gz OGBBZSXZAQEFRI-GHMZBOCLSA-N 1 1 312.215 5.544 10 0 DKAEMO C[C@@H]([NH2+][C@@H](C)c1ccccc1F)c1ccc(Cl)cc1Cl ZINC000020547519 333322032 /nfs/dbraw/zinc/32/20/32/333322032.db2.gz OGBBZSXZAQEFRI-MNOVXSKESA-N 1 1 312.215 5.544 10 0 DKAEMO C[C@@H]([NH2+][C@@H]1CCOc2ccccc21)c1ccc(Cl)cc1Cl ZINC000020557530 333323101 /nfs/dbraw/zinc/32/31/01/333323101.db2.gz VXCGLINMWIXTIF-BDJLRTHQSA-N 1 1 322.235 5.168 10 0 DKAEMO C[C@H]([NH2+][C@@H]1CCOc2ccccc21)c1ccc(Cl)cc1Cl ZINC000020557532 333323040 /nfs/dbraw/zinc/32/30/40/333323040.db2.gz VXCGLINMWIXTIF-MEDUHNTESA-N 1 1 322.235 5.168 10 0 DKAEMO C[C@@H]([NH2+][C@H]1CCOc2ccccc21)c1ccc(Cl)cc1Cl ZINC000020557534 333323028 /nfs/dbraw/zinc/32/30/28/333323028.db2.gz VXCGLINMWIXTIF-BZNIZROVSA-N 1 1 322.235 5.168 10 0 DKAEMO C[C@H]([NH2+][C@H]1CCOc2ccccc21)c1ccc(Cl)cc1Cl ZINC000020557536 333323036 /nfs/dbraw/zinc/32/30/36/333323036.db2.gz VXCGLINMWIXTIF-ZBEGNZNMSA-N 1 1 322.235 5.168 10 0 DKAEMO CCCOc1ccc(Cl)cc1C[NH2+]Cc1ccccc1Cl ZINC000020928761 182254268 /nfs/dbraw/zinc/25/42/68/182254268.db2.gz HPBJGNMNWRYRQM-UHFFFAOYSA-N 1 1 324.251 5.072 10 0 DKAEMO C[C@H]([NH2+]Cc1cc2ccccc2o1)c1ccc(Cl)cc1Cl ZINC000021519168 333423951 /nfs/dbraw/zinc/42/39/51/333423951.db2.gz CBVAZCOZSGWXPQ-NSHDSACASA-N 1 1 320.219 5.590 10 0 DKAEMO C[C@H]([NH2+]Cc1ccc(Cl)cc1Cl)c1ccc(F)c(F)c1 ZINC000035010021 336390467 /nfs/dbraw/zinc/39/04/67/336390467.db2.gz AZSSODAJYUPOID-VIFPVBQESA-N 1 1 316.178 5.122 10 0 DKAEMO C[C@@H]([NH2+]Cc1ccc(Cl)cc1Cl)c1ccc(F)c(F)c1 ZINC000035010022 336390559 /nfs/dbraw/zinc/39/05/59/336390559.db2.gz AZSSODAJYUPOID-SECBINFHSA-N 1 1 316.178 5.122 10 0 DKAEMO C[C@H]([NH2+]Cc1cccc(Cl)c1Cl)c1ccc(F)c(F)c1 ZINC000035010023 336390506 /nfs/dbraw/zinc/39/05/06/336390506.db2.gz NLRZKIOTYSTMAH-VIFPVBQESA-N 1 1 316.178 5.122 10 0 DKAEMO C[C@@H]([NH2+]Cc1cccc(Cl)c1Cl)c1ccc(F)c(F)c1 ZINC000035010024 336390536 /nfs/dbraw/zinc/39/05/36/336390536.db2.gz NLRZKIOTYSTMAH-SECBINFHSA-N 1 1 316.178 5.122 10 0 DKAEMO C[C@H]([NH2+]Cc1ccc(Cl)cc1Cl)c1ccc(F)cc1F ZINC000035010720 336390598 /nfs/dbraw/zinc/39/05/98/336390598.db2.gz SVBFTWSHFZPXOQ-VIFPVBQESA-N 1 1 316.178 5.122 10 0 DKAEMO C[C@@H]([NH2+]Cc1ccc(Cl)cc1Cl)c1ccc(F)cc1F ZINC000035010722 336390650 /nfs/dbraw/zinc/39/06/50/336390650.db2.gz SVBFTWSHFZPXOQ-SECBINFHSA-N 1 1 316.178 5.122 10 0 DKAEMO C[C@H]([NH2+]Cc1cccc(Cl)c1Cl)c1ccc(F)cc1F ZINC000035010724 336390612 /nfs/dbraw/zinc/39/06/12/336390612.db2.gz PQPDLJWQADXHMV-VIFPVBQESA-N 1 1 316.178 5.122 10 0 DKAEMO C[C@@H]([NH2+]Cc1cccc(Cl)c1Cl)c1ccc(F)cc1F ZINC000035010726 336390715 /nfs/dbraw/zinc/39/07/15/336390715.db2.gz PQPDLJWQADXHMV-SECBINFHSA-N 1 1 316.178 5.122 10 0 DKAEMO COc1ccc(C)cc1[C@@H](C)[NH2+]Cc1ccc(Cl)cc1Cl ZINC000035015127 337392392 /nfs/dbraw/zinc/39/23/92/337392392.db2.gz AWWWAIMGMJCOHW-GFCCVEGCSA-N 1 1 324.251 5.161 10 0 DKAEMO COc1ccc(C)cc1[C@H](C)[NH2+]Cc1ccc(Cl)cc1Cl ZINC000035015129 337392317 /nfs/dbraw/zinc/39/23/17/337392317.db2.gz AWWWAIMGMJCOHW-LBPRGKRZSA-N 1 1 324.251 5.161 10 0 DKAEMO COc1ccc(C)cc1[C@@H](C)[NH2+]Cc1cccc(Cl)c1Cl ZINC000035015131 337392326 /nfs/dbraw/zinc/39/23/26/337392326.db2.gz ZHAKJCURAZNAQI-GFCCVEGCSA-N 1 1 324.251 5.161 10 0 DKAEMO COc1ccc(C)cc1[C@H](C)[NH2+]Cc1cccc(Cl)c1Cl ZINC000035015133 337392356 /nfs/dbraw/zinc/39/23/56/337392356.db2.gz ZHAKJCURAZNAQI-LBPRGKRZSA-N 1 1 324.251 5.161 10 0 DKAEMO COc1ccc(C)cc1C[NH2+][C@@H](C)c1ccc(Cl)cc1Cl ZINC000035161970 337741427 /nfs/dbraw/zinc/74/14/27/337741427.db2.gz NDALVEUJEJUXAD-LBPRGKRZSA-N 1 1 324.251 5.161 10 0 DKAEMO C[C@@H]([NH2+]Cc1ccc(F)cc1)c1c(Cl)ccc(F)c1Cl ZINC000035790331 337745528 /nfs/dbraw/zinc/74/55/28/337745528.db2.gz VAMVGZHESVMGDM-SECBINFHSA-N 1 1 316.178 5.122 10 0 DKAEMO C[C@@H]([NH2+]Cc1cccc(F)c1)c1c(Cl)ccc(F)c1Cl ZINC000035791274 337745600 /nfs/dbraw/zinc/74/56/00/337745600.db2.gz CGONQPOPYJZAQH-SECBINFHSA-N 1 1 316.178 5.122 10 0 DKAEMO Cc1nc([C@@H](C)[NH2+][C@@H](C)c2ccc(Cl)c(Cl)c2)cs1 ZINC000036915273 518192719 /nfs/dbraw/zinc/19/27/19/518192719.db2.gz VXJQHMXRJCBPIE-DTWKUNHWSA-N 1 1 315.269 5.170 10 0 DKAEMO Cc1nc([C@H](C)[NH2+][C@@H](C)c2ccc(Cl)c(Cl)c2)cs1 ZINC000036915274 337794024 /nfs/dbraw/zinc/79/40/24/337794024.db2.gz VXJQHMXRJCBPIE-IUCAKERBSA-N 1 1 315.269 5.170 10 0 DKAEMO Cc1nc([C@@H](C)[NH2+][C@@H](C)c2ccc(C(C)(C)C)cc2)cs1 ZINC000036921680 337794234 /nfs/dbraw/zinc/79/42/34/337794234.db2.gz MYNSOVFHZSUZTJ-QWHCGFSZSA-N 1 1 302.487 5.161 10 0 DKAEMO Cc1nc([C@H](C)[NH2+][C@@H](C)c2ccc(C(C)(C)C)cc2)cs1 ZINC000036921681 337794366 /nfs/dbraw/zinc/79/43/66/337794366.db2.gz MYNSOVFHZSUZTJ-STQMWFEESA-N 1 1 302.487 5.161 10 0 DKAEMO C[C@H]([NH2+][C@@H](C)c1cc(F)ccc1F)c1ccc(F)c(Cl)c1 ZINC000036921801 337794364 /nfs/dbraw/zinc/79/43/64/337794364.db2.gz PLQQINCSAABGET-UWVGGRQHSA-N 1 1 313.750 5.169 10 0 DKAEMO C[C@@H]([NH2+][C@@H](C)c1ccc(F)c(Cl)c1)c1cc(F)ccc1F ZINC000036921803 337794218 /nfs/dbraw/zinc/79/42/18/337794218.db2.gz PLQQINCSAABGET-VHSXEESVSA-N 1 1 313.750 5.169 10 0 DKAEMO Cc1nc([C@@H](C)[NH2+][C@@H](C)c2ccc(CC(C)C)cc2)cs1 ZINC000036954636 331604302 /nfs/dbraw/zinc/60/43/02/331604302.db2.gz SOVSSXBFRWLGPX-UONOGXRCSA-N 1 1 302.487 5.062 10 0 DKAEMO C[C@H]([NH2+]Cc1cc(F)ccc1F)c1ccc(Cl)cc1Cl ZINC000037228352 340777061 /nfs/dbraw/zinc/77/70/61/340777061.db2.gz RRDSUEPDVYSKMH-VIFPVBQESA-N 1 1 316.178 5.122 10 0 DKAEMO C[C@@H]([NH2+]Cc1cc(F)ccc1F)c1ccc(Cl)cc1Cl ZINC000037228353 340777158 /nfs/dbraw/zinc/77/71/58/340777158.db2.gz RRDSUEPDVYSKMH-SECBINFHSA-N 1 1 316.178 5.122 10 0 DKAEMO C[C@H]([NH2+][C@@H](C)c1ccc(Cl)c(Cl)c1Cl)c1ccco1 ZINC000037260315 182876627 /nfs/dbraw/zinc/87/66/27/182876627.db2.gz HHLYSVPCJXKWQZ-IUCAKERBSA-N 1 1 318.631 5.652 10 0 DKAEMO C[C@@H]([NH2+][C@@H](C)c1cc(F)ccc1F)c1ccc(F)cc1Cl ZINC000037272407 340782561 /nfs/dbraw/zinc/78/25/61/340782561.db2.gz PZUBQPNJLBAILG-ZJUUUORDSA-N 1 1 313.750 5.169 10 0 DKAEMO C[C@@H]([NH2+][C@H](C)c1cc(F)ccc1F)c1ccc(F)cc1Cl ZINC000037272411 518178398 /nfs/dbraw/zinc/17/83/98/518178398.db2.gz PZUBQPNJLBAILG-NXEZZACHSA-N 1 1 313.750 5.169 10 0 DKAEMO C[C@@H]([NH2+][C@@H](C)c1ccc(F)c(F)c1)c1ccc(F)cc1Cl ZINC000037277450 340783748 /nfs/dbraw/zinc/78/37/48/340783748.db2.gz QXVVDVOCMUROMO-VHSXEESVSA-N 1 1 313.750 5.169 10 0 DKAEMO C[C@@H]([NH2+][C@H](C)c1ccc(F)cc1Cl)c1ccc(F)c(F)c1 ZINC000037277451 340783696 /nfs/dbraw/zinc/78/36/96/340783696.db2.gz QXVVDVOCMUROMO-NXEZZACHSA-N 1 1 313.750 5.169 10 0 DKAEMO Cc1ccccc1C[NH2+][C@H](C)c1c(Cl)ccc(F)c1Cl ZINC000037718912 340785940 /nfs/dbraw/zinc/78/59/40/340785940.db2.gz NLUNDFHDFWMKOA-LLVKDONJSA-N 1 1 312.215 5.292 10 0 DKAEMO Clc1ccc2[nH+]c(Nc3ccc(Cl)c(Cl)c3)[nH]c2c1 ZINC000040379869 183058092 /nfs/dbraw/zinc/05/80/92/183058092.db2.gz DYYHUQLVHAVKMC-UHFFFAOYSA-N 1 1 312.587 5.267 10 0 DKAEMO Clc1ccc2[nH]c(Nc3ccc(Cl)c(Cl)c3)[nH+]c2c1 ZINC000040379869 183058088 /nfs/dbraw/zinc/05/80/88/183058088.db2.gz DYYHUQLVHAVKMC-UHFFFAOYSA-N 1 1 312.587 5.267 10 0 DKAEMO Cc1cc(Nc2ccccc2C)c2ccc(C(F)(F)F)cc2[nH+]1 ZINC000040570851 183104042 /nfs/dbraw/zinc/10/40/42/183104042.db2.gz VHLORGNZWVPKOQ-UHFFFAOYSA-N 1 1 316.326 5.614 10 0 DKAEMO Cc1cc(Nc2cccc(F)c2)c2ccc(C(F)(F)F)cc2[nH+]1 ZINC000040570870 183103707 /nfs/dbraw/zinc/10/37/07/183103707.db2.gz LHKKMRDLKULLGJ-UHFFFAOYSA-N 1 1 320.289 5.445 10 0 DKAEMO Cc1ccc(Nc2cc[nH+]c3ccc(C(F)(F)F)cc23)cc1 ZINC000041054637 183159417 /nfs/dbraw/zinc/15/94/17/183159417.db2.gz GZRMKQJYSRJLHQ-UHFFFAOYSA-N 1 1 302.299 5.306 10 0 DKAEMO COc1ccc(Nc2cc[nH+]c3ccc(C(F)(F)F)cc23)cc1 ZINC000041054641 183159299 /nfs/dbraw/zinc/15/92/99/183159299.db2.gz RGDRBVDUBYFGPP-UHFFFAOYSA-N 1 1 318.298 5.006 10 0 DKAEMO COc1ccccc1Nc1cc[nH+]c2ccc(C(F)(F)F)cc12 ZINC000041054645 183158980 /nfs/dbraw/zinc/15/89/80/183158980.db2.gz AVGJATGDYMQGAQ-UHFFFAOYSA-N 1 1 318.298 5.006 10 0 DKAEMO Cc1ccccc1Nc1cc[nH+]c2ccc(C(F)(F)F)cc12 ZINC000041054655 183158994 /nfs/dbraw/zinc/15/89/94/183158994.db2.gz CMNCJYQUGMOVOP-UHFFFAOYSA-N 1 1 302.299 5.306 10 0 DKAEMO FC(F)(F)c1ccc2[nH+]ccc(Nc3ccccc3Cl)c2c1 ZINC000041054659 183159185 /nfs/dbraw/zinc/15/91/85/183159185.db2.gz QIXNDHJXRNXQFY-UHFFFAOYSA-N 1 1 322.717 5.651 10 0 DKAEMO FC(F)(F)c1ccc2[nH+]ccc(Nc3cccc(Cl)c3)c2c1 ZINC000041054665 183159561 /nfs/dbraw/zinc/15/95/61/183159561.db2.gz FJHQOUCMDMCOGJ-UHFFFAOYSA-N 1 1 322.717 5.651 10 0 DKAEMO Cc1cccc(Nc2cc[nH+]c3ccc(C(F)(F)F)cc23)c1 ZINC000041054667 183159038 /nfs/dbraw/zinc/15/90/38/183159038.db2.gz RHKCEJQHQDAOTG-UHFFFAOYSA-N 1 1 302.299 5.306 10 0 DKAEMO Cc1cc(C)cc(Nc2cc[nH+]c3ccc(C(F)(F)F)cc23)c1 ZINC000041054669 183159615 /nfs/dbraw/zinc/15/96/15/183159615.db2.gz RWBPHGAESQUKBC-UHFFFAOYSA-N 1 1 316.326 5.614 10 0 DKAEMO Fc1ccccc1Nc1cc[nH+]c2ccc(C(F)(F)F)cc12 ZINC000041054677 183159603 /nfs/dbraw/zinc/15/96/03/183159603.db2.gz PLMGRRUULBPWDS-UHFFFAOYSA-N 1 1 306.262 5.136 10 0 DKAEMO Fc1ccc(Nc2cc[nH+]c3ccc(C(F)(F)F)cc23)c(F)c1 ZINC000041054679 183159324 /nfs/dbraw/zinc/15/93/24/183159324.db2.gz CXFOBOVQVRXGAT-UHFFFAOYSA-N 1 1 324.252 5.275 10 0 DKAEMO Fc1ccc(Nc2cc[nH+]c3ccc(C(F)(F)F)cc23)cc1 ZINC000041054681 183159632 /nfs/dbraw/zinc/15/96/32/183159632.db2.gz GZIHWYURAWZUJY-UHFFFAOYSA-N 1 1 306.262 5.136 10 0 DKAEMO COc1cccc(Nc2cc[nH+]c3ccc(C(F)(F)F)cc23)c1 ZINC000041054683 183159172 /nfs/dbraw/zinc/15/91/72/183159172.db2.gz QCLGALJLEXYFKZ-UHFFFAOYSA-N 1 1 318.298 5.006 10 0 DKAEMO CCc1ccccc1Nc1cc[nH+]c2ccc(C(F)(F)F)cc12 ZINC000041054685 183159198 /nfs/dbraw/zinc/15/91/98/183159198.db2.gz FXLILPFPTWCPFH-UHFFFAOYSA-N 1 1 316.326 5.560 10 0 DKAEMO Cc1cccc(Nc2cc[nH+]c3ccc(C(F)(F)F)cc23)c1C ZINC000041054688 183158882 /nfs/dbraw/zinc/15/88/82/183158882.db2.gz YXHDGPBHAIWHKE-UHFFFAOYSA-N 1 1 316.326 5.614 10 0 DKAEMO Cc1ccc(Nc2cc[nH+]c3ccc(C(F)(F)F)cc23)c(C)c1 ZINC000041054694 183158791 /nfs/dbraw/zinc/15/87/91/183158791.db2.gz NBQKNUAQHNMDIV-UHFFFAOYSA-N 1 1 316.326 5.614 10 0 DKAEMO Fc1cc(F)cc(Nc2cc[nH+]c3ccc(C(F)(F)F)cc23)c1 ZINC000041054720 183159658 /nfs/dbraw/zinc/15/96/58/183159658.db2.gz XAWOSJKYIINSDV-UHFFFAOYSA-N 1 1 324.252 5.275 10 0 DKAEMO FC(F)(F)c1ccc2[nH+]ccc(Nc3ccc(Cl)cc3)c2c1 ZINC000041054722 183158830 /nfs/dbraw/zinc/15/88/30/183158830.db2.gz PQGZOMZKPSGRBF-UHFFFAOYSA-N 1 1 322.717 5.651 10 0 DKAEMO Cc1cccc2c(Nc3ccc(Br)cc3)cc[nH+]c12 ZINC000041055125 183158917 /nfs/dbraw/zinc/15/89/17/183158917.db2.gz GAPZIKLPWDBYIB-UHFFFAOYSA-N 1 1 313.198 5.049 10 0 DKAEMO Cc1cccc2c(Nc3cccc(Br)c3)cc[nH+]c12 ZINC000041055129 183158925 /nfs/dbraw/zinc/15/89/25/183158925.db2.gz XMEZNTHNSGOEEL-UHFFFAOYSA-N 1 1 313.198 5.049 10 0 DKAEMO Cc1cccc2c(Nc3ccccc3C(F)(F)F)cc[nH+]c12 ZINC000041055175 183159663 /nfs/dbraw/zinc/15/96/63/183159663.db2.gz WYFDIYGMHNVGGD-UHFFFAOYSA-N 1 1 302.299 5.306 10 0 DKAEMO Cc1cccc2c(Nc3cccc(C(F)(F)F)c3)cc[nH+]c12 ZINC000041055179 183159437 /nfs/dbraw/zinc/15/94/37/183159437.db2.gz MNUARXYHCHPEHL-UHFFFAOYSA-N 1 1 302.299 5.306 10 0 DKAEMO Cc1cccc2c(Nc3ccc(C(F)(F)F)cc3)cc[nH+]c12 ZINC000041055190 183159396 /nfs/dbraw/zinc/15/93/96/183159396.db2.gz KSUGMDONIIFGRA-UHFFFAOYSA-N 1 1 302.299 5.306 10 0 DKAEMO Cc1cccc2c(Nc3ccccc3Br)cc[nH+]c12 ZINC000041055194 183159570 /nfs/dbraw/zinc/15/95/70/183159570.db2.gz AUMBZZDYLCRMTL-UHFFFAOYSA-N 1 1 313.198 5.049 10 0 DKAEMO COc1ccc2[nH+]ccc(Nc3cccc4ccccc43)c2c1 ZINC000041055420 183160159 /nfs/dbraw/zinc/16/01/59/183160159.db2.gz SMZNTVJGLFSOAE-UHFFFAOYSA-N 1 1 300.361 5.140 10 0 DKAEMO COc1ccc2[nH+]ccc(Nc3ccccc3C(F)(F)F)c2c1 ZINC000041055463 183160222 /nfs/dbraw/zinc/16/02/22/183160222.db2.gz FEBMENDGZOYGRJ-UHFFFAOYSA-N 1 1 318.298 5.006 10 0 DKAEMO COc1ccc2[nH+]ccc(Nc3cccc(C(F)(F)F)c3)c2c1 ZINC000041055467 183160132 /nfs/dbraw/zinc/16/01/32/183160132.db2.gz AFSOTPWJEZHLKG-UHFFFAOYSA-N 1 1 318.298 5.006 10 0 DKAEMO COc1ccc2[nH+]ccc(Nc3ccc(C(F)(F)F)cc3)c2c1 ZINC000041055478 183160461 /nfs/dbraw/zinc/16/04/61/183160461.db2.gz CZDZFSHOQIGCDO-UHFFFAOYSA-N 1 1 318.298 5.006 10 0 DKAEMO Cc1cc(Br)ccc1Nc1cc[nH+]c2ccccc12 ZINC000041055559 183160057 /nfs/dbraw/zinc/16/00/57/183160057.db2.gz HPBMWJWQGYMTMC-UHFFFAOYSA-N 1 1 313.198 5.049 10 0 DKAEMO Cc1ccc(C[NH2+][C@@H](C)c2c(Cl)ccc(F)c2Cl)s1 ZINC000048327233 333585444 /nfs/dbraw/zinc/58/54/44/333585444.db2.gz JDCKGUXYJMDFQH-VIFPVBQESA-N 1 1 318.244 5.353 10 0 DKAEMO C[C@H]([NH2+]Cc1ccc(F)c(F)c1)c1cc(Cl)ccc1Cl ZINC000049577257 334351391 /nfs/dbraw/zinc/35/13/91/334351391.db2.gz LGVJWHXOCMZRRM-VIFPVBQESA-N 1 1 316.178 5.122 10 0 DKAEMO C[C@@H]([NH2+]Cc1ccc(F)c(F)c1)c1cc(Cl)ccc1Cl ZINC000049577258 334351286 /nfs/dbraw/zinc/35/12/86/334351286.db2.gz LGVJWHXOCMZRRM-SECBINFHSA-N 1 1 316.178 5.122 10 0 DKAEMO C[C@H]([NH2+]Cc1ccsc1)c1c(Cl)ccc(F)c1Cl ZINC000057997767 337868022 /nfs/dbraw/zinc/86/80/22/337868022.db2.gz ONZDAUNQBOGKIF-QMMMGPOBSA-N 1 1 304.217 5.045 10 0 DKAEMO C[C@@H]([NH2+]Cc1ccsc1)c1c(Cl)ccc(F)c1Cl ZINC000057997768 337868115 /nfs/dbraw/zinc/86/81/15/337868115.db2.gz ONZDAUNQBOGKIF-MRVPVSSYSA-N 1 1 304.217 5.045 10 0 DKAEMO C[C@H]([NH2+][C@@H](C)c1c(Cl)ccc(F)c1Cl)c1ccsc1 ZINC000061360749 184169164 /nfs/dbraw/zinc/16/91/64/184169164.db2.gz GRMFYWUMAZZQDR-IUCAKERBSA-N 1 1 318.244 5.606 10 0 DKAEMO C[C@@H]([NH2+][C@@H](C)c1c(Cl)ccc(F)c1Cl)c1ccsc1 ZINC000061360750 184169147 /nfs/dbraw/zinc/16/91/47/184169147.db2.gz GRMFYWUMAZZQDR-BDAKNGLRSA-N 1 1 318.244 5.606 10 0 DKAEMO C[C@@H]([NH2+][C@@H](C)c1ccsc1)c1c(Cl)ccc(F)c1Cl ZINC000061360751 184169176 /nfs/dbraw/zinc/16/91/76/184169176.db2.gz GRMFYWUMAZZQDR-DTWKUNHWSA-N 1 1 318.244 5.606 10 0 DKAEMO C[C@@H]([NH2+][C@H](C)c1c(Cl)ccc(F)c1Cl)c1ccsc1 ZINC000061360752 184169157 /nfs/dbraw/zinc/16/91/57/184169157.db2.gz GRMFYWUMAZZQDR-RKDXNWHRSA-N 1 1 318.244 5.606 10 0 DKAEMO CCc1ccc2[nH+]ccc(Nc3ccccc3C(F)(F)F)c2c1 ZINC000065005430 184308313 /nfs/dbraw/zinc/30/83/13/184308313.db2.gz ZBNMSXRGOJFJNF-UHFFFAOYSA-N 1 1 316.326 5.560 10 0 DKAEMO CC1=C(C)[C@H](Cc2ccc(O)cc2)[N@@H+]([C@H](C)c2ccccc2)CC1 ZINC000065748812 184378374 /nfs/dbraw/zinc/37/83/74/184378374.db2.gz QAWSQFZUAHXFBE-GCJKJVERSA-N 1 1 321.464 5.107 10 0 in-vitro DKAEMO CCc1cccc2c(C3=CC[N@@H+](Cc4ccccc4)CC3)c[nH]c21 ZINC000090415673 185295218 /nfs/dbraw/zinc/29/52/18/185295218.db2.gz KUUVBKVEIXUBHP-UHFFFAOYSA-N 1 1 316.448 5.020 10 0 DKAEMO C[C@H]([NH2+][C@@H](C)c1ccc(-c2ccccc2)cc1)c1nccs1 ZINC000134212784 341209588 /nfs/dbraw/zinc/20/95/88/341209588.db2.gz VTROUNDFDDOPMJ-GJZGRUSLSA-N 1 1 308.450 5.222 10 0 DKAEMO C[C@@H]([NH2+][C@@H](C)c1nccs1)c1ccc(-c2ccccc2)cc1 ZINC000134212898 341209632 /nfs/dbraw/zinc/20/96/32/341209632.db2.gz VTROUNDFDDOPMJ-CABCVRRESA-N 1 1 308.450 5.222 10 0 DKAEMO C[C@@H]([NH2+][C@@H](C)c1ccc(-c2ccccc2)cc1)c1nccs1 ZINC000134213003 341209583 /nfs/dbraw/zinc/20/95/83/341209583.db2.gz VTROUNDFDDOPMJ-LSDHHAIUSA-N 1 1 308.450 5.222 10 0 DKAEMO C[C@@H]([NH2+][C@H](C)c1ccc(-c2ccccc2)cc1)c1nccs1 ZINC000134213107 341209622 /nfs/dbraw/zinc/20/96/22/341209622.db2.gz VTROUNDFDDOPMJ-HUUCEWRRSA-N 1 1 308.450 5.222 10 0 DKAEMO CCc1cnc([C@@H](C)Nc2cc[nH+]c3cc(Cl)ccc23)s1 ZINC000134928945 341226767 /nfs/dbraw/zinc/22/67/67/341226767.db2.gz UIFNZGVUKCPKAL-SNVBAGLBSA-N 1 1 317.845 5.080 10 0 DKAEMO CCc1cnc([C@H](C)Nc2cc[nH+]c3cc(Cl)ccc23)s1 ZINC000134928967 341226776 /nfs/dbraw/zinc/22/67/76/341226776.db2.gz UIFNZGVUKCPKAL-JTQLQIEISA-N 1 1 317.845 5.080 10 0 DKAEMO CCc1nc([C@@H](C)[NH2+][C@@H](C)c2sc(C(C)C)nc2C)cs1 ZINC000162303638 522422998 /nfs/dbraw/zinc/42/29/98/522422998.db2.gz VMNPEYNHDHFLCA-MNOVXSKESA-N 1 1 323.531 5.006 10 0 DKAEMO CCc1nc([C@H](C)[NH2+][C@@H](C)c2sc(C(C)C)nc2C)cs1 ZINC000162303763 522453987 /nfs/dbraw/zinc/45/39/87/522453987.db2.gz VMNPEYNHDHFLCA-QWRGUYRKSA-N 1 1 323.531 5.006 10 0 DKAEMO CCc1nc([C@@H](C)[NH2+][C@H](C)c2sc(C(C)C)nc2C)cs1 ZINC000162303876 522421809 /nfs/dbraw/zinc/42/18/09/522421809.db2.gz VMNPEYNHDHFLCA-GHMZBOCLSA-N 1 1 323.531 5.006 10 0 DKAEMO CCc1nc([C@H](C)[NH2+][C@H](C)c2sc(C(C)C)nc2C)cs1 ZINC000162303972 522454902 /nfs/dbraw/zinc/45/49/02/522454902.db2.gz VMNPEYNHDHFLCA-WDEREUQCSA-N 1 1 323.531 5.006 10 0 DKAEMO C[C@@H]([NH2+]Cc1cccc(F)c1Cl)c1ccc(Cl)s1 ZINC000166342058 339053061 /nfs/dbraw/zinc/05/30/61/339053061.db2.gz GARGSJNGLVEIFK-MRVPVSSYSA-N 1 1 304.217 5.045 10 0 DKAEMO C[C@@H]([NH2+][C@@H](c1ccccc1)c1cccnc1)c1ccccc1Cl ZINC000177289909 340438837 /nfs/dbraw/zinc/43/88/37/340438837.db2.gz QLTQTIGAWFSVLJ-QRWLVFNGSA-N 1 1 322.839 5.175 10 0 DKAEMO C[C@H]([NH2+][C@H](c1ccccc1)c1cccnc1)c1ccccc1Cl ZINC000177289918 340438911 /nfs/dbraw/zinc/43/89/11/340438911.db2.gz QLTQTIGAWFSVLJ-MGPUTAFESA-N 1 1 322.839 5.175 10 0 DKAEMO C[C@@H]([NH2+][C@H](c1ccccc1)c1cccnc1)c1ccccc1Cl ZINC000177289932 340438827 /nfs/dbraw/zinc/43/88/27/340438827.db2.gz QLTQTIGAWFSVLJ-FOIQADDNSA-N 1 1 322.839 5.175 10 0 DKAEMO CC[C@H]([NH2+][C@@H](c1ccccc1)c1cccnc1)c1ccccc1F ZINC000180424315 337174381 /nfs/dbraw/zinc/17/43/81/337174381.db2.gz URBNZYXJPWWOKT-SFTDATJTSA-N 1 1 320.411 5.051 10 0 DKAEMO CC[C@@H]([NH2+][C@@H](c1ccccc1)c1cccnc1)c1ccccc1F ZINC000180424330 337174392 /nfs/dbraw/zinc/17/43/92/337174392.db2.gz URBNZYXJPWWOKT-RTWAWAEBSA-N 1 1 320.411 5.051 10 0 DKAEMO CC[C@H]([NH2+][C@H](c1ccccc1)c1cccnc1)c1ccccc1F ZINC000180424347 337174417 /nfs/dbraw/zinc/17/44/17/337174417.db2.gz URBNZYXJPWWOKT-LEWJYISDSA-N 1 1 320.411 5.051 10 0 DKAEMO CC[C@@H]([NH2+][C@H](c1ccccc1)c1cccnc1)c1ccccc1F ZINC000180424373 337174436 /nfs/dbraw/zinc/17/44/36/337174436.db2.gz URBNZYXJPWWOKT-NHCUHLMSSA-N 1 1 320.411 5.051 10 0 DKAEMO CC[C@H]([NH2+][C@@H](C)c1ncc(-c2ccccc2)o1)c1cccs1 ZINC000184101064 337196265 /nfs/dbraw/zinc/19/62/65/337196265.db2.gz XPFQCCHPDHAURE-ZFWWWQNUSA-N 1 1 312.438 5.205 10 0 DKAEMO CC[C@@H]([NH2+][C@@H](C)c1ncc(-c2ccccc2)o1)c1cccs1 ZINC000184101080 337196237 /nfs/dbraw/zinc/19/62/37/337196237.db2.gz XPFQCCHPDHAURE-DZGCQCFKSA-N 1 1 312.438 5.205 10 0 DKAEMO CC[C@H]([NH2+][C@H](C)c1ncc(-c2ccccc2)o1)c1cccs1 ZINC000184101098 337196214 /nfs/dbraw/zinc/19/62/14/337196214.db2.gz XPFQCCHPDHAURE-HIFRSBDPSA-N 1 1 312.438 5.205 10 0 DKAEMO CC[C@@H]([NH2+][C@H](C)c1ncc(-c2ccccc2)o1)c1cccs1 ZINC000184101113 337196280 /nfs/dbraw/zinc/19/62/80/337196280.db2.gz XPFQCCHPDHAURE-UKRRQHHQSA-N 1 1 312.438 5.205 10 0 DKAEMO Cc1c(Cl)c(C[NH2+][C@H](C)c2cccs2)nc2ccccc12 ZINC000193562084 340579812 /nfs/dbraw/zinc/57/98/12/340579812.db2.gz AYICFOHUSZCVHO-GFCCVEGCSA-N 1 1 316.857 5.109 10 0 DKAEMO C[C@@H]([NH2+][C@H](C)c1cc(Cl)sc1Cl)c1cccs1 ZINC000221112358 340521732 /nfs/dbraw/zinc/52/17/32/340521732.db2.gz CCDTWMJGGDIEMH-HTQZYQBOSA-N 1 1 306.283 5.528 10 0 DKAEMO C[C@H]([NH2+][C@@H](C)c1cc(Cl)sc1Cl)c1cccs1 ZINC000221745441 333365301 /nfs/dbraw/zinc/36/53/01/333365301.db2.gz CCDTWMJGGDIEMH-YUMQZZPRSA-N 1 1 306.283 5.528 10 0 DKAEMO C[C@@H]([NH2+][C@@H](C)c1cccs1)c1cc(Cl)sc1Cl ZINC000221745503 333365462 /nfs/dbraw/zinc/36/54/62/333365462.db2.gz CCDTWMJGGDIEMH-SFYZADRCSA-N 1 1 306.283 5.528 10 0 DKAEMO CC1=C(C)[C@@H](Cc2ccc(O)cc2)[N@@H+]([C@@H](C)c2ccccc2)CC1 ZINC000249694986 257107618 /nfs/dbraw/zinc/10/76/18/257107618.db2.gz QAWSQFZUAHXFBE-PGRDOPGGSA-N 1 1 321.464 5.107 10 0 DKAEMO CCc1cnc([C@H](C)Nc2cc[nH+]c3ccc(Cl)cc23)s1 ZINC000301543078 336313610 /nfs/dbraw/zinc/31/36/10/336313610.db2.gz KLFCPRLAEAPIDD-JTQLQIEISA-N 1 1 317.845 5.080 10 0 DKAEMO CCc1cnc([C@@H](C)Nc2cc[nH+]c3ccc(Cl)cc23)s1 ZINC000301543080 336313536 /nfs/dbraw/zinc/31/35/36/336313536.db2.gz KLFCPRLAEAPIDD-SNVBAGLBSA-N 1 1 317.845 5.080 10 0 DKAEMO C[C@@H]([NH2+]Cc1ccsc1Cl)c1ccc(F)c(Cl)c1 ZINC000312765744 331731875 /nfs/dbraw/zinc/73/18/75/331731875.db2.gz ZBBPIJFZQCILPP-MRVPVSSYSA-N 1 1 304.217 5.045 10 0 DKAEMO C/C(=C\CC[N@@H+](C)CCCO)CC/C=C(\C)CCCC(C)C ZINC000584621198 337374852 /nfs/dbraw/zinc/37/48/52/337374852.db2.gz OWJMXYGUCYCPII-LCAIAVFMSA-N 1 1 309.538 5.190 10 0 DKAEMO CC(C)(C)C1CCC2(CC[N@@H+](Cc3ccccc3Cl)C2)CC1 ZINC000584624961 337375316 /nfs/dbraw/zinc/37/53/16/337375316.db2.gz SKIREKHVDONNLI-UHFFFAOYSA-N 1 1 319.920 5.768 10 0 DKAEMO FC(F)(F)[C@H]1CCC[C@@]2(CC[N@H+](C3CCCCCCC3)C2)C1 ZINC000584624965 337375364 /nfs/dbraw/zinc/37/53/64/337375364.db2.gz ULQQSGUZZPSMER-DOTOQJQBSA-N 1 1 317.439 5.544 10 0 DKAEMO FC(F)(F)[C@@H]1CCC[C@@]2(CC[N@H+](C3CCCCCCC3)C2)C1 ZINC000584624966 337375386 /nfs/dbraw/zinc/37/53/86/337375386.db2.gz ULQQSGUZZPSMER-NVXWUHKLSA-N 1 1 317.439 5.544 10 0 DKAEMO FC(F)(F)[C@H]1CCC[C@]2(CC[N@H+](C3CCCCCCC3)C2)C1 ZINC000584624967 337375313 /nfs/dbraw/zinc/37/53/13/337375313.db2.gz ULQQSGUZZPSMER-RDJZCZTQSA-N 1 1 317.439 5.544 10 0 DKAEMO FC(F)(F)[C@@H]1CCC[C@]2(CC[N@H+](C3CCCCCCC3)C2)C1 ZINC000584624968 337375372 /nfs/dbraw/zinc/37/53/72/337375372.db2.gz ULQQSGUZZPSMER-WBVHZDCISA-N 1 1 317.439 5.544 10 0 DKAEMO CCCCCC[N@H+]1CC[C@](CCC)(c2cccc(OC)c2)C1 ZINC000584650518 337380762 /nfs/dbraw/zinc/38/07/62/337380762.db2.gz PTVPLEYMDFMRIS-FQEVSTJZSA-N 1 1 303.490 5.019 10 0 DKAEMO CCCCCC[N@H+]1CC[C@@](CCC)(c2cccc(OC)c2)C1 ZINC000584650519 337380839 /nfs/dbraw/zinc/38/08/39/337380839.db2.gz PTVPLEYMDFMRIS-HXUWFJFHSA-N 1 1 303.490 5.019 10 0 DKAEMO COc1ccc(C[N@H+]2CC3(CCCCC3)[C@@H]2c2ccccc2)cc1 ZINC000584904617 563860369 /nfs/dbraw/zinc/86/03/69/563860369.db2.gz XTKSLLICGRDUTA-NRFANRHFSA-N 1 1 321.464 5.203 10 0 DKAEMO COc1ccc(C[N@H+]2CC3(CCCCC3)[C@H]2c2ccccc2)cc1 ZINC000584904618 563860524 /nfs/dbraw/zinc/86/05/24/563860524.db2.gz XTKSLLICGRDUTA-OAQYLSRUSA-N 1 1 321.464 5.203 10 0 DKAEMO