smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1c(C(=O)OCC(C)C)sc2ncnc(Nc3ccc([NH+](C)C)cc3)c12 ZINC000012084718 204369969 /nfs/dbraw/zinc/36/99/69/204369969.db2.gz BWGURSILZCCPMG-UHFFFAOYSA-N 1 2 384.505 4.622 10 0 GJAELO Cc1ccc(NC(=O)CCn2c[nH+]c(-c3ccccc3)c2[C@H]2CCOC2)c(C)c1 ZINC000065500098 205235816 /nfs/dbraw/zinc/23/58/16/205235816.db2.gz QWTIZCFKZMBOCV-FQEVSTJZSA-N 1 2 389.499 4.700 10 0 GJAELO Cc1ccc(NC(=O)CCn2c[nH+]c(-c3ccccc3)c2[C@@H]2CCOC2)c(C)c1 ZINC000065500093 205236342 /nfs/dbraw/zinc/23/63/42/205236342.db2.gz QWTIZCFKZMBOCV-HXUWFJFHSA-N 1 2 389.499 4.700 10 0 GJAELO Cc1cc2[nH]c(-c3ccc(Br)cc3)[nH+]c2c(Br)c1N ZINC000078400730 211147017 /nfs/dbraw/zinc/14/70/17/211147017.db2.gz RFZKIDZQOJEDLQ-UHFFFAOYSA-N 1 2 381.071 4.646 10 0 GJAELO Cc1ccc(CCC(=O)Nc2ccc3c(c2)C[N@@H+](Cc2nccs2)CC3)cc1 ZINC000019835551 210302290 /nfs/dbraw/zinc/30/22/90/210302290.db2.gz IXRCWRCRIAJYOI-UHFFFAOYSA-N 1 2 391.540 4.581 10 0 GJAELO Cc1ccc(CCC(=O)Nc2ccc3c(c2)C[N@H+](Cc2nccs2)CC3)cc1 ZINC000019835551 210302295 /nfs/dbraw/zinc/30/22/95/210302295.db2.gz IXRCWRCRIAJYOI-UHFFFAOYSA-N 1 2 391.540 4.581 10 0 GJAELO Nc1c(Nc2ccc(Cl)cc2Cl)nc[nH+]c1NCc1ccc(F)cc1 ZINC000040783327 205072050 /nfs/dbraw/zinc/07/20/50/205072050.db2.gz HMZUHQHPKXOQTL-UHFFFAOYSA-N 1 2 378.238 4.860 10 0 GJAELO C[C@H]([NH2+]Cc1c[nH]nc1-c1cc2ccccc2o1)c1nc(-c2ccccc2)no1 ZINC000020781924 210361438 /nfs/dbraw/zinc/36/14/38/210361438.db2.gz VUHYEQPWXWHVKU-AWEZNQCLSA-N 1 2 385.427 4.724 10 0 GJAELO COc1ccc(Nc2nc(Cl)c3c(n2)CC[N@@H+](Cc2ccccc2)C3)cc1F ZINC000057343733 524718709 /nfs/dbraw/zinc/71/87/09/524718709.db2.gz OLQDPZKUTAMABO-UHFFFAOYSA-N 1 2 398.869 4.580 10 0 GJAELO COc1ccc(Nc2nc(Cl)c3c(n2)CC[N@H+](Cc2ccccc2)C3)cc1F ZINC000057343733 524718721 /nfs/dbraw/zinc/71/87/21/524718721.db2.gz OLQDPZKUTAMABO-UHFFFAOYSA-N 1 2 398.869 4.580 10 0 GJAELO Fc1ccc(C[NH2+][C@H](c2nnc(-c3ccccc3)o2)c2ccc(F)cc2)cc1 ZINC000020988496 570273201 /nfs/dbraw/zinc/27/32/01/570273201.db2.gz ZYKRJNIATLYSKW-FQEVSTJZSA-N 1 2 377.394 4.894 10 0 GJAELO O[C@@H](C[C@H]1c2ccccc2-c2c[nH+]cn21)C1CCC(OCc2ccccc2)CC1 ZINC000207679402 570565295 /nfs/dbraw/zinc/56/52/95/570565295.db2.gz BGZYLMZZDLEDEY-DAEVLTMZSA-N 1 2 388.511 4.980 10 0 GJAELO COc1cc(C[N@@H+]2CCCn3cccc3[C@H]2c2cccc(F)c2F)cc(OC)c1 ZINC000037522502 205027181 /nfs/dbraw/zinc/02/71/81/205027181.db2.gz DHRWBBOPIFOITP-HSZRJFAPSA-N 1 2 398.453 4.779 10 0 GJAELO COc1cc(C[N@H+]2CCCn3cccc3[C@H]2c2cccc(F)c2F)cc(OC)c1 ZINC000037522502 205027185 /nfs/dbraw/zinc/02/71/85/205027185.db2.gz DHRWBBOPIFOITP-HSZRJFAPSA-N 1 2 398.453 4.779 10 0 GJAELO C[C@@H]1CN(c2nc(NCc3ccccc3Cl)c3ccccc3[nH+]2)C[C@H](C)O1 ZINC000072260570 136167724 /nfs/dbraw/zinc/16/77/24/136167724.db2.gz TVYRVHQYFOKWDL-GASCZTMLSA-N 1 2 382.895 4.509 10 0 GJAELO Fc1ccc(Nc2nc(Cl)c3c(n2)CC[N@@H+](Cc2ccccc2)C3)cc1F ZINC000057343707 526355602 /nfs/dbraw/zinc/35/56/02/526355602.db2.gz USGSCTPQOPKSTK-UHFFFAOYSA-N 1 2 386.833 4.710 10 0 GJAELO Fc1ccc(Nc2nc(Cl)c3c(n2)CC[N@H+](Cc2ccccc2)C3)cc1F ZINC000057343707 526355604 /nfs/dbraw/zinc/35/56/04/526355604.db2.gz USGSCTPQOPKSTK-UHFFFAOYSA-N 1 2 386.833 4.710 10 0 GJAELO CCCNC(=O)N(Cc1[nH+]ccn1Cc1ccc(Cl)c(Cl)c1)CC1CC1 ZINC000006690516 570533276 /nfs/dbraw/zinc/53/32/76/570533276.db2.gz WFUUQQAFJAKRMA-UHFFFAOYSA-N 1 2 395.334 4.570 10 0 GJAELO OC[C@@H]1CCCN(c2[nH+]c3ccccc3n2Cc2ccc(Cl)c(Cl)c2)C1 ZINC000095078550 211219026 /nfs/dbraw/zinc/21/90/26/211219026.db2.gz FOTBONHBRLCEKV-OAHLLOKOSA-N 1 2 390.314 4.600 10 0 GJAELO OC[C@H]1CCCCN1c1[nH+]c2ccccc2n1Cc1ccc(Cl)c(Cl)c1 ZINC000095078487 211218920 /nfs/dbraw/zinc/21/89/20/211218920.db2.gz VUPQPBLSMZPUOH-OAHLLOKOSA-N 1 2 390.314 4.743 10 0 GJAELO C[N@H+](Cc1ccc(C(F)(F)F)cc1)Cc1nc(N)c2ccc(Cl)cc2n1 ZINC000059433876 210925064 /nfs/dbraw/zinc/92/50/64/210925064.db2.gz CBVHBVZEUFLJQV-UHFFFAOYSA-N 1 2 380.801 4.516 10 0 GJAELO C[N@@H+](Cc1ccc(C(F)(F)F)cc1)Cc1nc(N)c2ccc(Cl)cc2n1 ZINC000059433876 210925066 /nfs/dbraw/zinc/92/50/66/210925066.db2.gz CBVHBVZEUFLJQV-UHFFFAOYSA-N 1 2 380.801 4.516 10 0 GJAELO O=C(CCC1CCCC1)N[C@@H]1CCN(c2[nH+]c3ccccc3n2C2CCCC2)C1 ZINC000034907195 210670910 /nfs/dbraw/zinc/67/09/10/210670910.db2.gz GBBKDHXYTDMWDP-LJQANCHMSA-N 1 2 394.563 4.817 10 0 GJAELO Cc1cc(Nc2nc(Cl)c3c(n2)CC[N@@H+](Cc2ccccc2)C3)ccc1F ZINC000057343723 525307080 /nfs/dbraw/zinc/30/70/80/525307080.db2.gz YFQHXFJYUFMCSF-UHFFFAOYSA-N 1 2 382.870 4.879 10 0 GJAELO Cc1cc(Nc2nc(Cl)c3c(n2)CC[N@H+](Cc2ccccc2)C3)ccc1F ZINC000057343723 525307090 /nfs/dbraw/zinc/30/70/90/525307090.db2.gz YFQHXFJYUFMCSF-UHFFFAOYSA-N 1 2 382.870 4.879 10 0 GJAELO COc1ccc([C@H]2c3cccn3CCC[N@H+]2Cc2cccc(Cl)c2)cc1O ZINC000036348736 205013306 /nfs/dbraw/zinc/01/33/06/205013306.db2.gz GPVSZVDCGAIXAO-QFIPXVFZSA-N 1 2 382.891 4.851 10 0 GJAELO COc1ccc([C@H]2c3cccn3CCC[N@@H+]2Cc2cccc(Cl)c2)cc1O ZINC000036348736 205013309 /nfs/dbraw/zinc/01/33/09/205013309.db2.gz GPVSZVDCGAIXAO-QFIPXVFZSA-N 1 2 382.891 4.851 10 0 GJAELO CCCCOC(=O)c1ccc(-c2[nH]c3ccc(N)c(Br)c3[nH+]2)cc1 ZINC000078400772 211148047 /nfs/dbraw/zinc/14/80/47/211148047.db2.gz TYHNVWIMVWSMTM-UHFFFAOYSA-N 1 2 388.265 4.532 10 0 GJAELO Fc1ccc(Nc2nc(Cl)c3c(n2)CC[N@@H+](Cc2ccccc2)C3)c(F)c1 ZINC000057343696 526354991 /nfs/dbraw/zinc/35/49/91/526354991.db2.gz ICSUXKGCLPALAF-UHFFFAOYSA-N 1 2 386.833 4.710 10 0 GJAELO Fc1ccc(Nc2nc(Cl)c3c(n2)CC[N@H+](Cc2ccccc2)C3)c(F)c1 ZINC000057343696 526354997 /nfs/dbraw/zinc/35/49/97/526354997.db2.gz ICSUXKGCLPALAF-UHFFFAOYSA-N 1 2 386.833 4.710 10 0 GJAELO Cc1ccc(C[N@@H+]2CCOc3c(O)cc(-c4nc5ccccc5s4)cc3C2)o1 ZINC000014974122 210139631 /nfs/dbraw/zinc/13/96/31/210139631.db2.gz JDMNQQXDSOCVTK-UHFFFAOYSA-N 1 2 392.480 4.965 10 0 GJAELO Cc1ccc(C[N@H+]2CCOc3c(O)cc(-c4nc5ccccc5s4)cc3C2)o1 ZINC000014974122 210139636 /nfs/dbraw/zinc/13/96/36/210139636.db2.gz JDMNQQXDSOCVTK-UHFFFAOYSA-N 1 2 392.480 4.965 10 0 GJAELO OC[C@@H]1CCCN(c2[nH+]c3ccccc3n2Cc2ccc(Cl)cc2Cl)C1 ZINC000095078564 211218395 /nfs/dbraw/zinc/21/83/95/211218395.db2.gz UYVKPTWPGIHMCK-CQSZACIVSA-N 1 2 390.314 4.600 10 0 GJAELO CC(=O)NCCCCCc1[nH+]c2ccccc2n1CCOc1c(C)cccc1C ZINC000035146637 210677678 /nfs/dbraw/zinc/67/76/78/210677678.db2.gz YQVWJVUSFHSUGP-UHFFFAOYSA-N 1 2 393.531 4.581 10 0 GJAELO Fc1ccccc1CSc1nc2cccnc2n1Cc1cn2ccccc2[nH+]1 ZINC000021528353 210384309 /nfs/dbraw/zinc/38/43/09/210384309.db2.gz CDANYGDCMORYGG-UHFFFAOYSA-N 1 2 389.459 4.559 10 0 GJAELO Cc1ccc(Nc2nc(Cl)c3c(n2)CC[N@@H+](Cc2ccccc2)C3)cc1F ZINC000057343695 525324883 /nfs/dbraw/zinc/32/48/83/525324883.db2.gz KXGFOGVRHJYFDE-UHFFFAOYSA-N 1 2 382.870 4.879 10 0 GJAELO Cc1ccc(Nc2nc(Cl)c3c(n2)CC[N@H+](Cc2ccccc2)C3)cc1F ZINC000057343695 525324890 /nfs/dbraw/zinc/32/48/90/525324890.db2.gz KXGFOGVRHJYFDE-UHFFFAOYSA-N 1 2 382.870 4.879 10 0 GJAELO CC1(C)CCC/C(=C\c2ccc(Br)cc2)[C@@]1(O)Cn1cc[nH+]c1 ZINC000020568390 570268559 /nfs/dbraw/zinc/26/85/59/570268559.db2.gz RQUNKOFOOZBILH-BAILOTOSSA-N 1 2 375.310 4.670 10 0 GJAELO O=C(CCC1CCCC1)N[C@H]1CCN(c2[nH+]c3ccccc3n2C2CCCC2)C1 ZINC000034907194 570339471 /nfs/dbraw/zinc/33/94/71/570339471.db2.gz GBBKDHXYTDMWDP-IBGZPJMESA-N 1 2 394.563 4.817 10 0 GJAELO Cc1oc(-c2cc(F)cc(F)c2)nc1C[NH+]1CCN(c2cc(C)ccc2C)CC1 ZINC000055074394 570464466 /nfs/dbraw/zinc/46/44/66/570464466.db2.gz BWGFBUNIGLHVHO-UHFFFAOYSA-N 1 2 397.469 4.867 10 0 GJAELO O[C@@H](C[C@@H]1c2ccccc2-c2c[nH+]cn21)C1CCC(OCc2ccccc2)CC1 ZINC000207679307 570564991 /nfs/dbraw/zinc/56/49/91/570564991.db2.gz BGZYLMZZDLEDEY-SYZGEQSJSA-N 1 2 388.511 4.980 10 0 GJAELO Cc1[nH+]cc(NC(=O)c2ccc(C)cc2)n1-c1nc(-c2cccs2)cs1 ZINC000032642162 209179887 /nfs/dbraw/zinc/17/98/87/209179887.db2.gz JLEKBCBJCDNVIQ-UHFFFAOYSA-N 1 2 380.498 4.926 10 0 GJAELO Cc1ccc(C)c(-n2cc(C[NH2+]Cc3nc(C)cc(C)n3)c(-c3ccccc3)n2)c1 ZINC000055271501 205146084 /nfs/dbraw/zinc/14/60/84/205146084.db2.gz OCNQUNPXNMOLFO-UHFFFAOYSA-N 1 2 397.526 4.853 10 0 GJAELO OC[C@@H]1CCCN(c2[nH+]c3ccccc3n2Cc2c(Cl)cccc2Cl)C1 ZINC000095078546 211218935 /nfs/dbraw/zinc/21/89/35/211218935.db2.gz STZOSMSFRSWNHY-CQSZACIVSA-N 1 2 390.314 4.600 10 0 GJAELO OC[C@H]1CCCN(c2[nH+]c3ccccc3n2Cc2cc(Cl)ccc2Cl)C1 ZINC000095078553 211219104 /nfs/dbraw/zinc/21/91/04/211219104.db2.gz CZYSQXPSLJGPBX-AWEZNQCLSA-N 1 2 390.314 4.600 10 0 GJAELO O[C@H](C[C@H]1c2ccccc2-c2c[nH+]cn21)C1CCC(OCc2ccccc2)CC1 ZINC000207679357 570565155 /nfs/dbraw/zinc/56/51/55/570565155.db2.gz BGZYLMZZDLEDEY-ONHKWDPESA-N 1 2 388.511 4.980 10 0 GJAELO COc1ccc([C@@H]2c3cccn3CCC[N@H+]2Cc2cccc(Cl)c2)cc1O ZINC000036348734 205013349 /nfs/dbraw/zinc/01/33/49/205013349.db2.gz GPVSZVDCGAIXAO-JOCHJYFZSA-N 1 2 382.891 4.851 10 0 GJAELO COc1ccc([C@@H]2c3cccn3CCC[N@@H+]2Cc2cccc(Cl)c2)cc1O ZINC000036348734 205013353 /nfs/dbraw/zinc/01/33/53/205013353.db2.gz GPVSZVDCGAIXAO-JOCHJYFZSA-N 1 2 382.891 4.851 10 0 GJAELO Nc1c(NC2CCCCCC2)nc[nH+]c1Nc1ccc(Br)cc1 ZINC000040782318 205072080 /nfs/dbraw/zinc/07/20/80/205072080.db2.gz AUPDVTLBYGBRIH-UHFFFAOYSA-N 1 2 376.302 4.700 10 0 GJAELO Nc1c(Nc2ccc(Br)cc2)nc[nH+]c1NC1CCCCCC1 ZINC000040782318 205072083 /nfs/dbraw/zinc/07/20/83/205072083.db2.gz AUPDVTLBYGBRIH-UHFFFAOYSA-N 1 2 376.302 4.700 10 0 GJAELO CCN(Cc1[nH+]ccn1Cc1ccc(Cl)c(Cl)c1)C(=O)C1CCCC1 ZINC000006689450 570532816 /nfs/dbraw/zinc/53/28/16/570532816.db2.gz BJXIHBOFZSNMPJ-UHFFFAOYSA-N 1 2 380.319 4.777 10 0 GJAELO CCOc1cc(C[N@@H+]2CCCn3cccc3[C@H]2c2ccc(F)c(F)c2)ccc1O ZINC000036348679 570631040 /nfs/dbraw/zinc/63/10/40/570631040.db2.gz HHBPJNPBCSQIGX-HSZRJFAPSA-N 1 2 398.453 4.866 10 0 GJAELO CCOc1cc(C[N@H+]2CCCn3cccc3[C@H]2c2ccc(F)c(F)c2)ccc1O ZINC000036348679 570631043 /nfs/dbraw/zinc/63/10/43/570631043.db2.gz HHBPJNPBCSQIGX-HSZRJFAPSA-N 1 2 398.453 4.866 10 0 GJAELO Cc1ccc2c(Nc3ncnc(Nc4cc(F)ccc4F)c3N)cccc2[nH+]1 ZINC000040800197 205072306 /nfs/dbraw/zinc/07/23/06/205072306.db2.gz KQVCNEKCMIHBMU-UHFFFAOYSA-N 1 2 378.386 4.681 10 0 GJAELO COc1ccc([C@@H]2c3cccn3CCC[N@H+]2Cc2ccc(Cl)cc2)cc1O ZINC000036348731 570630851 /nfs/dbraw/zinc/63/08/51/570630851.db2.gz SWOKKWHCMGEKMF-JOCHJYFZSA-N 1 2 382.891 4.851 10 0 GJAELO COc1ccc([C@@H]2c3cccn3CCC[N@@H+]2Cc2ccc(Cl)cc2)cc1O ZINC000036348731 570630853 /nfs/dbraw/zinc/63/08/53/570630853.db2.gz SWOKKWHCMGEKMF-JOCHJYFZSA-N 1 2 382.891 4.851 10 0 GJAELO OC[C@H]1CCCN(c2[nH+]c3ccccc3n2Cc2c(Cl)cccc2Cl)C1 ZINC000095078545 211218879 /nfs/dbraw/zinc/21/88/79/211218879.db2.gz STZOSMSFRSWNHY-AWEZNQCLSA-N 1 2 390.314 4.600 10 0 GJAELO Cc1ccc(F)cc1Nc1nc(Cl)c2c(n1)CC[N@@H+](Cc1ccccc1)C2 ZINC000057343701 524870360 /nfs/dbraw/zinc/87/03/60/524870360.db2.gz VJJYUGWRASYISU-UHFFFAOYSA-N 1 2 382.870 4.879 10 0 GJAELO Cc1ccc(F)cc1Nc1nc(Cl)c2c(n1)CC[N@H+](Cc1ccccc1)C2 ZINC000057343701 524870370 /nfs/dbraw/zinc/87/03/70/524870370.db2.gz VJJYUGWRASYISU-UHFFFAOYSA-N 1 2 382.870 4.879 10 0 GJAELO Cc1ccc(CNc2nc(C[N@@H+]3CCc4ccccc4C3)nc3ccccc32)o1 ZINC000014979630 210139163 /nfs/dbraw/zinc/13/91/63/210139163.db2.gz NEOVFSINIPMMNT-UHFFFAOYSA-N 1 2 384.483 4.702 10 0 GJAELO Cc1ccc(CNc2nc(C[N@H+]3CCc4ccccc4C3)nc3ccccc32)o1 ZINC000014979630 210139167 /nfs/dbraw/zinc/13/91/67/210139167.db2.gz NEOVFSINIPMMNT-UHFFFAOYSA-N 1 2 384.483 4.702 10 0 GJAELO OCC1CCN(c2[nH+]c3ccccc3n2Cc2cc(Cl)ccc2Cl)CC1 ZINC000095078686 211218715 /nfs/dbraw/zinc/21/87/15/211218715.db2.gz WFAZDBOCWGLBIW-UHFFFAOYSA-N 1 2 390.314 4.600 10 0 GJAELO CCCN(CCC)c1nc(N(CCC)CCC)[nH+]c(N(CCC)CCC)n1 ZINC000005310559 204124161 /nfs/dbraw/zinc/12/41/61/204124161.db2.gz BPWJOJGMQGGGGD-UHFFFAOYSA-N 1 2 378.609 4.751 10 0 GJAELO Cc1ccc(C[N@H+](Cc2nc(C(=O)NC(C)C)co2)Cc2ccccc2)c(C)c1 ZINC000036082904 205004408 /nfs/dbraw/zinc/00/44/08/205004408.db2.gz ZFWCCMXERLCGRF-UHFFFAOYSA-N 1 2 391.515 4.632 10 0 GJAELO Cc1ccc(C[N@@H+](Cc2nc(C(=O)NC(C)C)co2)Cc2ccccc2)c(C)c1 ZINC000036082904 205004411 /nfs/dbraw/zinc/00/44/11/205004411.db2.gz ZFWCCMXERLCGRF-UHFFFAOYSA-N 1 2 391.515 4.632 10 0 GJAELO COc1ccc(C[N@@H+]2CCCn3cccc3[C@H]2c2cccc(F)c2F)cc1OC ZINC000037523568 205027102 /nfs/dbraw/zinc/02/71/02/205027102.db2.gz WVQQHBUXRQYZHN-HSZRJFAPSA-N 1 2 398.453 4.779 10 0 GJAELO COc1ccc(C[N@H+]2CCCn3cccc3[C@H]2c2cccc(F)c2F)cc1OC ZINC000037523568 205027107 /nfs/dbraw/zinc/02/71/07/205027107.db2.gz WVQQHBUXRQYZHN-HSZRJFAPSA-N 1 2 398.453 4.779 10 0 GJAELO C[C@H]1CN(c2nc(NCc3ccccc3Cl)c3ccccc3[nH+]2)C[C@H](C)O1 ZINC000072260571 136167785 /nfs/dbraw/zinc/16/77/85/136167785.db2.gz TVYRVHQYFOKWDL-GJZGRUSLSA-N 1 2 382.895 4.509 10 0 GJAELO OC[C@H]1CCCCN1c1[nH+]c2ccccc2n1Cc1ccc(Cl)cc1Cl ZINC000095078501 208153036 /nfs/dbraw/zinc/15/30/36/208153036.db2.gz ZLPYYCJGZLNDIC-MRXNPFEDSA-N 1 2 390.314 4.743 10 0 GJAELO COc1ccc(Cn2cc[nH+]c2CN(C(=O)c2ccc(Cl)cc2)C(C)C)cc1 ZINC000006723689 220953341 /nfs/dbraw/zinc/95/33/41/220953341.db2.gz LFLPUQUCHYMISO-UHFFFAOYSA-N 1 2 397.906 4.644 10 0 GJAELO Fc1cccc(Cl)c1[C@H]1c2[nH]c3ccccc3c2CCN1Cc1[nH]cc[nH+]1 ZINC000011819006 221130005 /nfs/dbraw/zinc/13/00/05/221130005.db2.gz HBLRBXFMEJMNOG-NRFANRHFSA-N 1 2 380.854 4.831 10 0 GJAELO OC[C@@H]1CCCCN1c1[nH+]c2ccccc2n1Cc1cc(Cl)ccc1Cl ZINC000095078492 208151854 /nfs/dbraw/zinc/15/18/54/208151854.db2.gz TVDBEJVJTXLVPE-INIZCTEOSA-N 1 2 390.314 4.743 10 0 GJAELO COc1ccc(Cc2ccc(N(C)C)[nH+]c2)c(F)c1-c1cccc(C(C)=O)c1 ZINC000088388338 222328051 /nfs/dbraw/zinc/32/80/51/222328051.db2.gz JHWPGYIYXDTCCK-UHFFFAOYSA-N 1 2 378.447 4.756 10 0 GJAELO OC[C@@H]1CCCCN1c1[nH+]c2ccccc2n1Cc1c(Cl)cccc1Cl ZINC000095078484 222329330 /nfs/dbraw/zinc/32/93/30/222329330.db2.gz NFIJSBQIFJWOMY-AWEZNQCLSA-N 1 2 390.314 4.743 10 0 GJAELO COc1cc(Sc2c3ccccc3[nH]c2-n2cc[nH+]c2)cc(OC)c1OC ZINC000095595626 222358528 /nfs/dbraw/zinc/35/85/28/222358528.db2.gz AVBIIULMFIIGCG-UHFFFAOYSA-N 1 2 381.457 4.531 10 0 GJAELO Cc1[nH+]cc(NC(=O)c2ccccc2F)n1-c1nc(-c2cccs2)cs1 ZINC000032642170 212109156 /nfs/dbraw/zinc/10/91/56/212109156.db2.gz JWRFENXDZGKGEN-UHFFFAOYSA-N 1 2 384.461 4.757 10 0 GJAELO COc1cccc(-c2nn(-c3ccccc3)cc2C[N@H+](C)[C@@H](C)c2ccon2)c1 ZINC000012073745 221147011 /nfs/dbraw/zinc/14/70/11/221147011.db2.gz DHRFQRVILZBOBJ-KRWDZBQOSA-N 1 2 388.471 4.729 10 0 GJAELO COc1cccc(-c2nn(-c3ccccc3)cc2C[N@@H+](C)[C@@H](C)c2ccon2)c1 ZINC000012073745 221147015 /nfs/dbraw/zinc/14/70/15/221147015.db2.gz DHRFQRVILZBOBJ-KRWDZBQOSA-N 1 2 388.471 4.729 10 0 GJAELO Cc1cc(F)ccc1Nc1nc(Cl)c2c(n1)CC[N@@H+](Cc1ccccc1)C2 ZINC000057343715 524998663 /nfs/dbraw/zinc/99/86/63/524998663.db2.gz KXEGSYSMBZCVIE-UHFFFAOYSA-N 1 2 382.870 4.879 10 0 GJAELO Cc1cc(F)ccc1Nc1nc(Cl)c2c(n1)CC[N@H+](Cc1ccccc1)C2 ZINC000057343715 524998677 /nfs/dbraw/zinc/99/86/77/524998677.db2.gz KXEGSYSMBZCVIE-UHFFFAOYSA-N 1 2 382.870 4.879 10 0 GJAELO OC[C@@H]1CCCCN1c1[nH+]c2ccccc2n1Cc1ccc(Cl)cc1Cl ZINC000095078502 208153772 /nfs/dbraw/zinc/15/37/72/208153772.db2.gz ZLPYYCJGZLNDIC-INIZCTEOSA-N 1 2 390.314 4.743 10 0 GJAELO CC1(C)CCC/C(=C\c2ccc(Br)cc2)[C@]1(O)Cn1cc[nH+]c1 ZINC000020568391 221498883 /nfs/dbraw/zinc/49/88/83/221498883.db2.gz RQUNKOFOOZBILH-APEZIOSESA-N 1 2 375.310 4.670 10 0 GJAELO OCC1CCN(c2[nH+]c3ccccc3n2Cc2ccc(Cl)cc2Cl)CC1 ZINC000095078691 222329435 /nfs/dbraw/zinc/32/94/35/222329435.db2.gz IMJUPMYPVILENX-UHFFFAOYSA-N 1 2 390.314 4.600 10 0 GJAELO CCOc1cc(C[N@@H+]2CCCn3cccc3[C@@H]2c2ccc(F)c(F)c2)ccc1O ZINC000036348677 570631012 /nfs/dbraw/zinc/63/10/12/570631012.db2.gz HHBPJNPBCSQIGX-QHCPKHFHSA-N 1 2 398.453 4.866 10 0 GJAELO CCOc1cc(C[N@H+]2CCCn3cccc3[C@@H]2c2ccc(F)c(F)c2)ccc1O ZINC000036348677 570631013 /nfs/dbraw/zinc/63/10/13/570631013.db2.gz HHBPJNPBCSQIGX-QHCPKHFHSA-N 1 2 398.453 4.866 10 0 GJAELO COC(=O)c1sc2ncnc(Nc3ccc([NH+]4CCC(C)CC4)cc3)c2c1C ZINC000012084636 221148398 /nfs/dbraw/zinc/14/83/98/221148398.db2.gz GPZDFNMIWQBQLL-UHFFFAOYSA-N 1 2 396.516 4.766 10 0 GJAELO OC[C@H]1CCCN(c2[nH+]c3ccccc3n2Cc2ccc(Cl)cc2Cl)C1 ZINC000095078563 222329445 /nfs/dbraw/zinc/32/94/45/222329445.db2.gz UYVKPTWPGIHMCK-AWEZNQCLSA-N 1 2 390.314 4.600 10 0 GJAELO Fc1cccc(F)c1Nc1nc(Cl)c2c(n1)CC[N@@H+](Cc1ccccc1)C2 ZINC000057343694 526394055 /nfs/dbraw/zinc/39/40/55/526394055.db2.gz ITPGKBQFIQKUOH-UHFFFAOYSA-N 1 2 386.833 4.710 10 0 GJAELO Fc1cccc(F)c1Nc1nc(Cl)c2c(n1)CC[N@H+](Cc1ccccc1)C2 ZINC000057343694 526394063 /nfs/dbraw/zinc/39/40/63/526394063.db2.gz ITPGKBQFIQKUOH-UHFFFAOYSA-N 1 2 386.833 4.710 10 0 GJAELO Cc1c(C)n(-c2ccc(F)cc2)c2nc[nH+]c(Nc3ccc4c(c3)OCCO4)c12 ZINC000033252575 570860768 /nfs/dbraw/zinc/86/07/68/570860768.db2.gz JAYZVBDECQJPKY-UHFFFAOYSA-N 1 2 390.418 4.691 10 0 GJAELO Cc1cc(OCc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c2ccccc2[nH+]1 ZINC000003788826 206293879 /nfs/dbraw/zinc/29/38/79/206293879.db2.gz QDJMXUYLLXTIHJ-UHFFFAOYSA-N 1 2 393.450 4.969 10 0 GJAELO COc1ccccc1[C@@H]1C[N@H+](Cc2nc3ccccc3n2C)Cc2ccccc2O1 ZINC000020909158 207219980 /nfs/dbraw/zinc/21/99/80/207219980.db2.gz FAHIKEAHZHBQRF-DEOSSOPVSA-N 1 2 399.494 4.718 10 0 GJAELO COc1ccccc1[C@@H]1C[N@@H+](Cc2nc3ccccc3n2C)Cc2ccccc2O1 ZINC000020909158 207219983 /nfs/dbraw/zinc/21/99/83/207219983.db2.gz FAHIKEAHZHBQRF-DEOSSOPVSA-N 1 2 399.494 4.718 10 0 GJAELO CCOc1ccccc1[C@@H]1c2[nH]c3ccccc3c2CCN1Cc1[nH]c[nH+]c1C ZINC000012305600 221177694 /nfs/dbraw/zinc/17/76/94/221177694.db2.gz SVKGIIZEKUBOCB-XMMPIXPASA-N 1 2 386.499 4.746 10 0 GJAELO COc1ccc([C@H]2c3cccn3CCC[N@H+]2Cc2ccc(Cl)cc2)cc1O ZINC000036348733 570630823 /nfs/dbraw/zinc/63/08/23/570630823.db2.gz SWOKKWHCMGEKMF-QFIPXVFZSA-N 1 2 382.891 4.851 10 0 GJAELO COc1ccc([C@H]2c3cccn3CCC[N@@H+]2Cc2ccc(Cl)cc2)cc1O ZINC000036348733 570630825 /nfs/dbraw/zinc/63/08/25/570630825.db2.gz SWOKKWHCMGEKMF-QFIPXVFZSA-N 1 2 382.891 4.851 10 0 GJAELO COc1ccc(CNc2nc(N3CCc4ccccc4C3)[nH+]c3ccccc32)cc1 ZINC000072260755 136167835 /nfs/dbraw/zinc/16/78/35/136167835.db2.gz MRHJINJKAOJYOW-UHFFFAOYSA-N 1 2 396.494 4.813 10 0 GJAELO Cc1c(F)cccc1Nc1nc(Cl)c2c(n1)CC[N@@H+](Cc1ccccc1)C2 ZINC000057343728 525812877 /nfs/dbraw/zinc/81/28/77/525812877.db2.gz XPFRIAYLFGUGSM-UHFFFAOYSA-N 1 2 382.870 4.879 10 0 GJAELO Cc1c(F)cccc1Nc1nc(Cl)c2c(n1)CC[N@H+](Cc1ccccc1)C2 ZINC000057343728 525812883 /nfs/dbraw/zinc/81/28/83/525812883.db2.gz XPFRIAYLFGUGSM-UHFFFAOYSA-N 1 2 382.870 4.879 10 0 GJAELO CC(C)N(Cc1[nH+]ccn1Cc1ccc(C(F)(F)F)cc1)C(=O)c1ccco1 ZINC000006689510 570532569 /nfs/dbraw/zinc/53/25/69/570532569.db2.gz BOOVZZCOVBALJB-UHFFFAOYSA-N 1 2 391.393 4.594 10 0 GJAELO COc1cc(C(=O)C[N@H+](C)Cc2ccccc2)ccc1OCc1ccccc1 ZINC000077272996 570949385 /nfs/dbraw/zinc/94/93/85/570949385.db2.gz MHSPKHAWBWPVGJ-UHFFFAOYSA-N 1 2 375.468 4.589 10 0 in-vitro GJAELO COc1cc(C(=O)C[N@@H+](C)Cc2ccccc2)ccc1OCc1ccccc1 ZINC000077272996 570949388 /nfs/dbraw/zinc/94/93/88/570949388.db2.gz MHSPKHAWBWPVGJ-UHFFFAOYSA-N 1 2 375.468 4.589 10 0 in-vitro GJAELO COc1cccc(-c2cc3c(c(OC)c2)OCC[N@H+](Cc2ccc(F)cc2)C3)c1 ZINC000014997394 207039957 /nfs/dbraw/zinc/03/99/57/207039957.db2.gz PDGITADFVWBSLZ-UHFFFAOYSA-N 1 2 393.458 4.905 10 0 GJAELO COc1cccc(-c2cc3c(c(OC)c2)OCC[N@@H+](Cc2ccc(F)cc2)C3)c1 ZINC000014997394 207039961 /nfs/dbraw/zinc/03/99/61/207039961.db2.gz PDGITADFVWBSLZ-UHFFFAOYSA-N 1 2 393.458 4.905 10 0 GJAELO COc1ccccc1[C@H]1C[N@H+](Cc2nc3ccccc3n2C)Cc2ccccc2O1 ZINC000020909161 207219633 /nfs/dbraw/zinc/21/96/33/207219633.db2.gz FAHIKEAHZHBQRF-XMMPIXPASA-N 1 2 399.494 4.718 10 0 GJAELO COc1ccccc1[C@H]1C[N@@H+](Cc2nc3ccccc3n2C)Cc2ccccc2O1 ZINC000020909161 207219637 /nfs/dbraw/zinc/21/96/37/207219637.db2.gz FAHIKEAHZHBQRF-XMMPIXPASA-N 1 2 399.494 4.718 10 0 GJAELO C[C@@H]1CN(c2nc(NCc3ccccc3Cl)c3ccccc3[nH+]2)C[C@@H](C)O1 ZINC000072260572 136167753 /nfs/dbraw/zinc/16/77/53/136167753.db2.gz TVYRVHQYFOKWDL-HUUCEWRRSA-N 1 2 382.895 4.509 10 0 GJAELO COc1cc2c(cc1OC(=O)c1ccccc1)[C@H]1Cc3ccccc3C[N@@H+]1CC2 ZINC000039123634 221885815 /nfs/dbraw/zinc/88/58/15/221885815.db2.gz JRJQPJYUNYATPC-JOCHJYFZSA-N 1 2 385.463 4.570 10 0 GJAELO COc1cc2c(cc1OC(=O)c1ccccc1)[C@H]1Cc3ccccc3C[N@H+]1CC2 ZINC000039123634 221885819 /nfs/dbraw/zinc/88/58/19/221885819.db2.gz JRJQPJYUNYATPC-JOCHJYFZSA-N 1 2 385.463 4.570 10 0 GJAELO Cc1ccc(F)c(Nc2nc(Cl)c3c(n2)CC[N@@H+](Cc2ccccc2)C3)c1 ZINC000057343731 524825883 /nfs/dbraw/zinc/82/58/83/524825883.db2.gz QWFLYISQMMJYCM-UHFFFAOYSA-N 1 2 382.870 4.879 10 0 GJAELO Cc1ccc(F)c(Nc2nc(Cl)c3c(n2)CC[N@H+](Cc2ccccc2)C3)c1 ZINC000057343731 524825892 /nfs/dbraw/zinc/82/58/92/524825892.db2.gz QWFLYISQMMJYCM-UHFFFAOYSA-N 1 2 382.870 4.879 10 0 GJAELO Fc1ccc(C[NH2+][C@@H](c2nnc(-c3ccccc3)o2)c2ccc(F)cc2)cc1 ZINC000020988500 570273117 /nfs/dbraw/zinc/27/31/17/570273117.db2.gz ZYKRJNIATLYSKW-HXUWFJFHSA-N 1 2 377.394 4.894 10 0 GJAELO CC(C)NC(=O)N(Cc1[nH+]ccn1Cc1ccc(Cl)cc1Cl)C(C)C ZINC000006690093 206662602 /nfs/dbraw/zinc/66/26/02/206662602.db2.gz YKUVCHXDFACIBE-UHFFFAOYSA-N 1 2 383.323 4.567 10 0 GJAELO C[C@H]1C[N@H+](Cc2ccc(Oc3ncccn3)cc2)Cc2cc(Cl)ccc2O1 ZINC000014981884 207038782 /nfs/dbraw/zinc/03/87/82/207038782.db2.gz QDZOCTMRQKLPNM-HNNXBMFYSA-N 1 2 381.863 4.705 10 0 GJAELO C[C@H]1C[N@@H+](Cc2ccc(Oc3ncccn3)cc2)Cc2cc(Cl)ccc2O1 ZINC000014981884 207038785 /nfs/dbraw/zinc/03/87/85/207038785.db2.gz QDZOCTMRQKLPNM-HNNXBMFYSA-N 1 2 381.863 4.705 10 0 GJAELO COc1ccc(C(=O)Nc2c[nH+]c(C)n2-c2nc(-c3cccs3)cs2)cc1 ZINC000032508790 206256890 /nfs/dbraw/zinc/25/68/90/206256890.db2.gz HTEIPLJHOPZWHG-UHFFFAOYSA-N 1 2 396.497 4.627 10 0 GJAELO OC[C@@H]1CCCN(c2[nH+]c3ccccc3n2Cc2cc(Cl)ccc2Cl)C1 ZINC000095078554 208153214 /nfs/dbraw/zinc/15/32/14/208153214.db2.gz CZYSQXPSLJGPBX-CQSZACIVSA-N 1 2 390.314 4.600 10 0 GJAELO O[C@H](C[C@@H]1c2ccccc2-c2c[nH+]cn21)C1CCC(OCc2ccccc2)CC1 ZINC000207679263 570565143 /nfs/dbraw/zinc/56/51/43/570565143.db2.gz BGZYLMZZDLEDEY-LIZXNZSYSA-N 1 2 388.511 4.980 10 0 GJAELO Cc1ccc(F)c(O[C@H](CC[NH+]2CCOCC2)c2cccc(C(F)(F)F)c2)c1 ZINC000096281688 222408676 /nfs/dbraw/zinc/40/86/76/222408676.db2.gz DPTYANATUZGBRQ-LJQANCHMSA-N 1 2 397.412 4.995 10 0 GJAELO Cn1c(CCc2cccc(NC(=O)CCc3ccccc3)c2)[nH+]c2ccccc21 ZINC000015863699 207065006 /nfs/dbraw/zinc/06/50/06/207065006.db2.gz JHRRILXDTPOLDQ-UHFFFAOYSA-N 1 2 383.495 4.930 10 0 GJAELO Cc1oc(-c2ccc(C)cc2)nc1C[N@@H+](Cc1ccccn1)C[C@H]1CCCO1 ZINC000055341747 222019862 /nfs/dbraw/zinc/01/98/62/222019862.db2.gz XCXGNRNSMKUBRM-OAQYLSRUSA-N 1 2 377.488 4.535 10 0 GJAELO Cc1oc(-c2ccc(C)cc2)nc1C[N@H+](Cc1ccccn1)C[C@H]1CCCO1 ZINC000055341747 222019866 /nfs/dbraw/zinc/01/98/66/222019866.db2.gz XCXGNRNSMKUBRM-OAQYLSRUSA-N 1 2 377.488 4.535 10 0 GJAELO Fc1ccc(F)c(Nc2nc(Cl)c3c(n2)CC[N@@H+](Cc2ccccc2)C3)c1 ZINC000057343705 526351190 /nfs/dbraw/zinc/35/11/90/526351190.db2.gz MMKPKYMHYFSZFW-UHFFFAOYSA-N 1 2 386.833 4.710 10 0 GJAELO Fc1ccc(F)c(Nc2nc(Cl)c3c(n2)CC[N@H+](Cc2ccccc2)C3)c1 ZINC000057343705 526351196 /nfs/dbraw/zinc/35/11/96/526351196.db2.gz MMKPKYMHYFSZFW-UHFFFAOYSA-N 1 2 386.833 4.710 10 0 GJAELO Fc1cc(F)cc(Nc2nc(Cl)c3c(n2)CC[N@@H+](Cc2ccccc2)C3)c1 ZINC000057343717 526308962 /nfs/dbraw/zinc/30/89/62/526308962.db2.gz MLSPSOVZIGFGSC-UHFFFAOYSA-N 1 2 386.833 4.710 10 0 GJAELO Fc1cc(F)cc(Nc2nc(Cl)c3c(n2)CC[N@H+](Cc2ccccc2)C3)c1 ZINC000057343717 526308972 /nfs/dbraw/zinc/30/89/72/526308972.db2.gz MLSPSOVZIGFGSC-UHFFFAOYSA-N 1 2 386.833 4.710 10 0 GJAELO CC(C)N(Cc1[nH+]ccn1Cc1ccc(Cl)c(Cl)c1)C(=O)c1ccco1 ZINC000006689285 570533677 /nfs/dbraw/zinc/53/36/77/570533677.db2.gz BUUYZNHXMWEOMS-UHFFFAOYSA-N 1 2 392.286 4.882 10 0 GJAELO Cc1cccc(Nc2nc(NCCC3=CCCCC3)[nH+]c(N3CCCC3)n2)c1 ZINC000000756816 212180073 /nfs/dbraw/zinc/18/00/73/212180073.db2.gz RVFFCTOLXCRGLX-UHFFFAOYSA-N 1 2 378.524 4.826 10 0 GJAELO Cc1[nH+]cc(NC(=O)c2ccccc2C)n1-c1nc(-c2cccs2)cs1 ZINC000032642173 212109036 /nfs/dbraw/zinc/10/90/36/212109036.db2.gz KDVHPPSWGGRIKI-UHFFFAOYSA-N 1 2 380.498 4.926 10 0 GJAELO Cc1ccc(Nc2nc(Cl)c3c(n2)CC[N@@H+](Cc2ccccc2)C3)c(F)c1 ZINC000057343725 525325839 /nfs/dbraw/zinc/32/58/39/525325839.db2.gz YCQKLWQSWNGDIZ-UHFFFAOYSA-N 1 2 382.870 4.879 10 0 GJAELO Cc1ccc(Nc2nc(Cl)c3c(n2)CC[N@H+](Cc2ccccc2)C3)c(F)c1 ZINC000057343725 525325851 /nfs/dbraw/zinc/32/58/51/525325851.db2.gz YCQKLWQSWNGDIZ-UHFFFAOYSA-N 1 2 382.870 4.879 10 0 GJAELO