smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[C@H]1CCCC[N@H+]1CCNC(=O)C(C#N)=Cc1cc(-c2nn[nH]n2)n(C)c1C ZINC000736400181 944815962 /nfs/dbraw/zinc/81/59/62/944815962.db2.gz MVKVCYBMFSPLRA-NIFLVVHWSA-N 1 1 396.499 1.801 20 50 GDGDMO Cc1c(C=C(C#N)C(=O)N2C[C@@H]3CCC[N@@H+]3C[C@H]2C)cc(-c2nn[nH]n2)n1C ZINC000737213770 945008189 /nfs/dbraw/zinc/00/81/89/945008189.db2.gz XBKQEPGEXCPYRE-CAZMTGHQSA-N 1 1 380.456 1.116 20 50 GDGDMO CC[N@@H+](C)C[C@H]1CCN(C(=O)C(C#N)=Cc2cc(-c3nn[nH]n3)n(C)c2C)C1 ZINC000821160305 945644938 /nfs/dbraw/zinc/64/49/38/945644938.db2.gz JELQLOXJLUZHNB-UVYNJXETSA-N 1 1 382.472 1.221 20 50 GDGDMO Cc1nc(C[NH+]2CCC(C(=O)NNc3ccc(-c4nn[nH]n4)cc3)CC2)cs1 ZINC000826325784 607344269 /nfs/dbraw/zinc/34/42/69/607344269.db2.gz LOMHCHKRZUMDMP-UHFFFAOYSA-N 1 1 398.496 1.987 20 50 GDGDMO C[NH+]1CCN([C@H](C(=O)NNc2cccc(-c3nn[nH]n3)c2)c2ccccc2)CC1 ZINC000826037712 607713762 /nfs/dbraw/zinc/71/37/62/607713762.db2.gz AQOIAVMHEAIYLT-SFHVURJKSA-N 1 1 392.467 1.299 20 50 GDGDMO C[N@H+](CC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1)[C@H]1CCc2ccccc21 ZINC000825892085 607920901 /nfs/dbraw/zinc/92/09/01/607920901.db2.gz FGKQAWYVKCEYRV-KRWDZBQOSA-N 1 1 391.435 1.247 20 50 GDGDMO C[N@@H+](CC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1)[C@H]1CCc2ccccc21 ZINC000825892085 607920902 /nfs/dbraw/zinc/92/09/02/607920902.db2.gz FGKQAWYVKCEYRV-KRWDZBQOSA-N 1 1 391.435 1.247 20 50 GDGDMO CC[N@H+](CC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1)Cc1ccccc1 ZINC000825395350 607920934 /nfs/dbraw/zinc/92/09/34/607920934.db2.gz OFNGTSDPIXYWQL-UHFFFAOYSA-N 1 1 379.424 1.150 20 50 GDGDMO CC[N@@H+](CC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1)Cc1ccccc1 ZINC000825395350 607920935 /nfs/dbraw/zinc/92/09/35/607920935.db2.gz OFNGTSDPIXYWQL-UHFFFAOYSA-N 1 1 379.424 1.150 20 50 GDGDMO CCC(C)(C)[C@H]1CCC[N@H+]1CC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000825039155 607925026 /nfs/dbraw/zinc/92/50/26/607925026.db2.gz NDJXUBPPMCBDBV-OAHLLOKOSA-N 1 1 385.472 1.528 20 50 GDGDMO CC(C)[C@H]1CCC[N@@H+](CC(=O)NNC(=O)c2ccc(-c3nn[nH]n3)cc2)CC1 ZINC000820038564 945334263 /nfs/dbraw/zinc/33/42/63/945334263.db2.gz PJMXPMRGZAXOMI-AWEZNQCLSA-N 1 1 385.472 1.386 20 50 GDGDMO C[N@@H+](CCC1CCCCC1)CC(=O)NNC(=O)c1ccc(-c2nn[nH]n2)cc1 ZINC000821599148 945735565 /nfs/dbraw/zinc/73/55/65/945735565.db2.gz HHUIVHQIOWAMPB-UHFFFAOYSA-N 1 1 385.472 1.530 20 50 GDGDMO Cc1c(C=C(C#N)C(=O)N[C@@H]2C[N@@H+](C3CC3)C[C@@H]2C)cc(-c2nn[nH]n2)n1C ZINC000822028585 945945896 /nfs/dbraw/zinc/94/58/96/945945896.db2.gz QOURGLGRETUPMJ-DSTGGHDTSA-N 1 1 380.456 1.020 20 50 GDGDMO O=C(C[N@H+]1CCCC2(CCCCC2)C1)NNC(=O)c1ccc(-c2nn[nH]n2)cc1 ZINC000822997904 946259884 /nfs/dbraw/zinc/25/98/84/946259884.db2.gz XLLVQIZWACEUCE-UHFFFAOYSA-N 1 1 397.483 1.674 20 50 GDGDMO O=C(CN1CC[NH+](Cc2ccccc2)CC1)NNc1ccc(-c2nn[nH]n2)cc1 ZINC000826411348 607346063 /nfs/dbraw/zinc/34/60/63/607346063.db2.gz VRVFIIXFBLYBES-UHFFFAOYSA-N 1 1 392.467 1.128 20 50 GDGDMO CC(C)CC[C@H]1CCCC[N@H+]1CC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000824245198 607924926 /nfs/dbraw/zinc/92/49/26/607924926.db2.gz WOSUYCBGSMRQQJ-QGZVFWFLSA-N 1 1 399.499 1.918 20 50 GDGDMO C[C@H]1CC[N@@H+](CC(=O)NNC(=O)c2ccc(-c3nn[nH]n3)cc2)CC12CCC2 ZINC000824955488 608211006 /nfs/dbraw/zinc/21/10/06/608211006.db2.gz OYFCNOHRBPCASG-ZDUSSCGKSA-N 1 1 383.456 1.140 20 50 GDGDMO CC[N@H+](CC(=O)NNC(=O)c1ccccc1)[C@@H](C)c1ccc(-c2nn[nH]n2)cc1 ZINC000825395411 609269552 /nfs/dbraw/zinc/26/95/52/609269552.db2.gz OXPDJQVYWIIYIM-AWEZNQCLSA-N 1 1 393.451 1.711 20 50 GDGDMO CC[N@@H+](CC(=O)NNC(=O)c1ccccc1)[C@@H](C)c1ccc(-c2nn[nH]n2)cc1 ZINC000825395411 609269554 /nfs/dbraw/zinc/26/95/54/609269554.db2.gz OXPDJQVYWIIYIM-AWEZNQCLSA-N 1 1 393.451 1.711 20 50 GDGDMO Cc1c(C=C(C#N)C(=O)N2CCC3(CCC[N@H+]3C)CC2)cc(-c2nn[nH]n2)n1C ZINC000826235093 609295600 /nfs/dbraw/zinc/29/56/00/609295600.db2.gz BLLBQZZXQNWOOU-LFIBNONCSA-N 1 1 394.483 1.507 20 50 GDGDMO Cc1c(C=C(C#N)C(=O)NCCn2cc[nH+]c2C(C)C)cc(-c2nn[nH]n2)n1C ZINC000737211106 944984197 /nfs/dbraw/zinc/98/41/97/944984197.db2.gz AQAACIJEPLTMGN-DHDCSXOGSA-N 1 1 393.455 1.557 20 50 GDGDMO Cc1c(C=C(C#N)C(=O)N(C)C[C@H]2CCC[N@@H+](C)C2)cc(-c2nn[nH]n2)n1C ZINC000737212109 944990362 /nfs/dbraw/zinc/99/03/62/944990362.db2.gz HTACHXLCFKJBOS-BRSWLGOBSA-N 1 1 382.472 1.221 20 50 GDGDMO CC(C)C[N@@H+](CC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1)CC(C)(C)C ZINC000824255629 946636876 /nfs/dbraw/zinc/63/68/76/946636876.db2.gz QLXBDNUJMWMSKW-UHFFFAOYSA-N 1 1 387.488 1.632 20 50 GDGDMO CC(C)[C@@H]1CCC[N@@H+](CC(=O)NNC(=O)c2ccc(-c3nn[nH]n3)cc2)CC1 ZINC000820038566 945337623 /nfs/dbraw/zinc/33/76/23/945337623.db2.gz PJMXPMRGZAXOMI-CQSZACIVSA-N 1 1 385.472 1.386 20 50 GDGDMO C[C@@H]1C[C@H]2CCCC[C@H]2[N@H+]1CC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000824898437 607923249 /nfs/dbraw/zinc/92/32/49/607923249.db2.gz FLFSITMVQJKPMB-XJKCOSOUSA-N 1 1 383.456 1.281 20 50 GDGDMO C[C@H](CNC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1)[N@H+]1CCCC[C@H]1C ZINC000736268855 944780606 /nfs/dbraw/zinc/78/06/06/944780606.db2.gz UMOJSEHBOPYWEG-CHWSQXEVSA-N 1 1 386.460 1.074 20 50 GDGDMO Cc1c(C=C(C#N)C(=O)N(C)[C@H]2CC[N@H+](C3CC3)C2)cc(-c2nn[nH]n2)n1C ZINC000737213440 945001625 /nfs/dbraw/zinc/00/16/25/945001625.db2.gz SQVTWONFOKMPGN-VCHSTOLQSA-N 1 1 380.456 1.116 20 50 GDGDMO O=C(C[N@@H+]1CC[C@@H](c2ccccc2)C1)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000822993348 946252187 /nfs/dbraw/zinc/25/21/87/946252187.db2.gz RQPOWOXPFZIXDW-QGZVFWFLSA-N 1 1 391.435 1.117 20 50 GDGDMO O=C(C[N@H+]1CC[C@@H](c2ccccc2)C1)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000822993348 946252195 /nfs/dbraw/zinc/25/21/95/946252195.db2.gz RQPOWOXPFZIXDW-QGZVFWFLSA-N 1 1 391.435 1.117 20 50 GDGDMO C[C@@H]1C[N@@H+](CC(=O)NNC(=O)c2cccc(-c3nn[nH]n3)c2)[C@@H]2CCCC[C@@H]21 ZINC000824984004 947022212 /nfs/dbraw/zinc/02/22/12/947022212.db2.gz FWIOPRQWYIGVDX-DAXOMENPSA-N 1 1 383.456 1.138 20 50 GDGDMO CC(=NNC(=O)[C@@H](C)C[N@@H+]1C[C@@H](C)O[C@@H](C)C1)c1ccc(-c2nn[nH]n2)s1 ZINC000823947986 608094173 /nfs/dbraw/zinc/09/41/73/608094173.db2.gz ALCIQLXHXOOYDX-SDDRHHMPSA-N 1 1 391.501 1.514 20 50 GDGDMO CC[N@H+](CCc1cccs1)CC(=O)NNC(=O)c1ccc(-c2nn[nH]n2)cc1 ZINC000825428964 608155140 /nfs/dbraw/zinc/15/51/40/608155140.db2.gz WWMVZGMZIZNFBH-UHFFFAOYSA-N 1 1 399.480 1.254 20 50 GDGDMO CC[N@@H+](CCc1cccs1)CC(=O)NNC(=O)c1ccc(-c2nn[nH]n2)cc1 ZINC000825428964 608155141 /nfs/dbraw/zinc/15/51/41/608155141.db2.gz WWMVZGMZIZNFBH-UHFFFAOYSA-N 1 1 399.480 1.254 20 50 GDGDMO CNC(=O)C[N@H+]1CCCC12CCN(c1ncccc1NC(=O)CCl)CC2 ZINC001164689350 719737487 /nfs/dbraw/zinc/73/74/87/719737487.db2.gz CDKUWMRPEAHIBF-UHFFFAOYSA-N 1 1 379.892 1.440 20 50 GDGDMO Cc1c(C=C(C#N)C(=O)NCC[N@@H+](C)C2CCCC2)cc(-c2nn[nH]n2)n1C ZINC000737211381 944985391 /nfs/dbraw/zinc/98/53/91/944985391.db2.gz BXZYEYGOZOUHTB-GDNBJRDFSA-N 1 1 382.472 1.411 20 50 GDGDMO Cc1c(C=C(C#N)C(=O)N2CCC[C@@H]2[C@H]2CCC[N@H+]2C)cc(-c2nn[nH]n2)n1C ZINC000737212794 944996438 /nfs/dbraw/zinc/99/64/38/944996438.db2.gz MOQFKXYQGSOISS-QYHCQRMFSA-N 1 1 394.483 1.506 20 50 GDGDMO Cc1c(C=C(C#N)C(=O)N(C)CC[C@@H]2CCCC[N@H+]2C)cc(-c2nn[nH]n2)n1C ZINC000737213061 944998377 /nfs/dbraw/zinc/99/83/77/944998377.db2.gz QGTGSVBHTBKTSS-YTBHAWNYSA-N 1 1 396.499 1.753 20 50 GDGDMO C[C@@H]1C[N@@H+](CC(=O)NNC(=O)c2cccc(-c3nn[nH]n3)c2)[C@@H]2CCCC[C@H]21 ZINC000824984006 947024412 /nfs/dbraw/zinc/02/44/12/947024412.db2.gz FWIOPRQWYIGVDX-UHOFOFEASA-N 1 1 383.456 1.138 20 50 GDGDMO CCC[N@H+](CC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1)CC1CCCCC1 ZINC000825308135 607921458 /nfs/dbraw/zinc/92/14/58/607921458.db2.gz WCCFSDFWWZQIRF-UHFFFAOYSA-N 1 1 399.499 1.920 20 50 GDGDMO Cn1cc(C[N@H+]2CC[C@@H]3CN(c4ccc(NC(=O)CCl)cn4)C[C@H]3C2)cn1 ZINC001164759797 721228349 /nfs/dbraw/zinc/22/83/49/721228349.db2.gz BYEMDADXUKBZSX-HZPDHXFCSA-N 1 1 388.903 1.951 20 50 GDGDMO CC[C@@H]1CCCC[N@H+]1CCNC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000736400167 944815805 /nfs/dbraw/zinc/81/58/05/944815805.db2.gz MQEIILANTADESX-OAHLLOKOSA-N 1 1 386.460 1.075 20 50 GDGDMO Cc1c(C=C(C#N)C(=O)N[C@@H]2CC[N@@H+](CC3CC3)C2)cc(-c2nn[nH]n2)n1C ZINC000737213903 945011504 /nfs/dbraw/zinc/01/15/04/945011504.db2.gz YNYSBGQJQFKLKF-NXADEVLQSA-N 1 1 380.456 1.021 20 50 GDGDMO O=C(C[N@@H+]1CC[C@H](c2ccccc2)C1)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000822993346 946252891 /nfs/dbraw/zinc/25/28/91/946252891.db2.gz RQPOWOXPFZIXDW-KRWDZBQOSA-N 1 1 391.435 1.117 20 50 GDGDMO O=C(C[N@H+]1CC[C@H](c2ccccc2)C1)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000822993346 946252905 /nfs/dbraw/zinc/25/29/05/946252905.db2.gz RQPOWOXPFZIXDW-KRWDZBQOSA-N 1 1 391.435 1.117 20 50 GDGDMO O=C(NNc1cccc(-c2nn[nH]n2)c1)[C@H]1CCC[N@@H+](Cc2cccnc2)C1 ZINC000826448109 607725413 /nfs/dbraw/zinc/72/54/13/607725413.db2.gz IYVMUYQLJAUFSX-INIZCTEOSA-N 1 1 378.440 1.617 20 50 GDGDMO CC[N@H+](CCc1cccs1)CC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000825428430 607921646 /nfs/dbraw/zinc/92/16/46/607921646.db2.gz MSADCUKEGPNJMG-UHFFFAOYSA-N 1 1 399.480 1.254 20 50 GDGDMO CC[N@@H+](CCc1cccs1)CC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000825428430 607921647 /nfs/dbraw/zinc/92/16/47/607921647.db2.gz MSADCUKEGPNJMG-UHFFFAOYSA-N 1 1 399.480 1.254 20 50 GDGDMO Cc1ccc(CNC(=O)NNc2cccc(-c3nn[nH]n3)c2)c(N2CCCC2)[nH+]1 ZINC000826288019 609311488 /nfs/dbraw/zinc/31/14/88/609311488.db2.gz NHENZBJSMBZSPI-UHFFFAOYSA-N 1 1 393.455 1.997 20 50 GDGDMO Cc1c(C=C(C#N)C(=O)N[C@H](C)C2=CC[N@@H+](C)CC2)cc(-c2nn[nH]n2)n1C ZINC000826235755 609315603 /nfs/dbraw/zinc/31/56/03/609315603.db2.gz QJFBXCNAKKOSRY-DZZSIBQASA-N 1 1 380.456 1.187 20 50 GDGDMO Cc1c(C=C(C#N)C(=O)N[C@@H](C)C2=CC[N@@H+](C)CC2)cc(-c2nn[nH]n2)n1C ZINC000826235758 609315798 /nfs/dbraw/zinc/31/57/98/609315798.db2.gz QJFBXCNAKKOSRY-RGZVIEDOSA-N 1 1 380.456 1.187 20 50 GDGDMO Cc1ccc(NCCCNC(=O)NNC(=O)c2cccc(-c3nn[nH]n3)c2)[nH+]c1 ZINC000737362440 945049009 /nfs/dbraw/zinc/04/90/09/945049009.db2.gz OUOJYCIZZPSSJL-UHFFFAOYSA-N 1 1 395.427 1.016 20 50 GDGDMO C[C@H](C[N@@H+]1C[C@@H](C)O[C@@H](C)C1)C(=O)NN=Cc1cc(-c2nn[nH]n2)cs1 ZINC000820752680 945551156 /nfs/dbraw/zinc/55/11/56/945551156.db2.gz PPHJUDVYNYHRTI-UTUOFQBUSA-N 1 1 377.474 1.124 20 50 GDGDMO O=C(CC[NH+]1CCOCC1)NNc1ccc(-c2nn[nH]n2)c(C(F)(F)F)c1 ZINC000822969409 946240653 /nfs/dbraw/zinc/24/06/53/946240653.db2.gz NRSBUBAWGYVNDQ-UHFFFAOYSA-N 1 1 385.350 1.051 20 50 GDGDMO CC[N@H+](CC(=O)NNC(=O)c1ccc(-c2nn[nH]n2)cc1)Cc1ccccc1C ZINC000825394443 947171478 /nfs/dbraw/zinc/17/14/78/947171478.db2.gz CZPGVQGFEMPOFM-UHFFFAOYSA-N 1 1 393.451 1.458 20 50 GDGDMO CC[N@@H+](CC(=O)NNC(=O)c1ccc(-c2nn[nH]n2)cc1)Cc1ccccc1C ZINC000825394443 947171484 /nfs/dbraw/zinc/17/14/84/947171484.db2.gz CZPGVQGFEMPOFM-UHFFFAOYSA-N 1 1 393.451 1.458 20 50 GDGDMO Cc1ccc(C(=O)NNC(=O)C[NH2+]C2(c3cccc(-c4nn[nH]n4)c3)CC2)cc1 ZINC000826282048 608530791 /nfs/dbraw/zinc/53/07/91/608530791.db2.gz VUEJWHNVWVQPRG-UHFFFAOYSA-N 1 1 391.435 1.215 20 50 GDGDMO COCC[N@H+]1CCO[C@@H]2CN(c3ncccc3NC(=O)CCl)CC[C@@H]2C1 ZINC001164861804 720872987 /nfs/dbraw/zinc/87/29/87/720872987.db2.gz QHJHITXAUBATLH-GDBMZVCRSA-N 1 1 382.892 1.432 20 50 GDGDMO C[C@H](C(=O)NNC(=O)c1ccc(-c2nn[nH]n2)cc1)[N@H+](C)Cc1ccccc1 ZINC000819866378 945300081 /nfs/dbraw/zinc/30/00/81/945300081.db2.gz MCQJKHARVRJJQM-CYBMUJFWSA-N 1 1 379.424 1.148 20 50 GDGDMO C[C@H](C(=O)NNC(=O)c1ccc(-c2nn[nH]n2)cc1)[N@@H+](C)Cc1ccccc1 ZINC000819866378 945300089 /nfs/dbraw/zinc/30/00/89/945300089.db2.gz MCQJKHARVRJJQM-CYBMUJFWSA-N 1 1 379.424 1.148 20 50 GDGDMO CC(C)(C)C1CC[NH+](CC(=O)NNC(=O)c2ccc(-c3nn[nH]n3)cc2)CC1 ZINC000819907474 945311161 /nfs/dbraw/zinc/31/11/61/945311161.db2.gz OQJGDQMJIYLLOH-UHFFFAOYSA-N 1 1 385.472 1.386 20 50 GDGDMO C[C@@H](CNC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1)[N@H+]1CCCC[C@H]1C ZINC000736268856 944782574 /nfs/dbraw/zinc/78/25/74/944782574.db2.gz UMOJSEHBOPYWEG-OLZOCXBDSA-N 1 1 386.460 1.074 20 50 GDGDMO Cn1cc(C[N@H+]2CC[C@H]3CN(c4ncccc4NC(=O)CCl)C[C@H]3C2)cn1 ZINC001164761177 721189658 /nfs/dbraw/zinc/18/96/58/721189658.db2.gz ADCIGCNPAXMHSJ-JKSUJKDBSA-N 1 1 388.903 1.951 20 50 GDGDMO CC[C@H]1CCCC[N@H+]1CCNC(=O)NNC(=O)c1ccc(-c2nn[nH]n2)cc1 ZINC000736400650 944815872 /nfs/dbraw/zinc/81/58/72/944815872.db2.gz QKGPCOHBJXDIKL-HNNXBMFYSA-N 1 1 386.460 1.075 20 50 GDGDMO Cc1c(C=C(C#N)C(=O)N2CC[C@H]3CC[C@@H](C2)[N@H+]3C)cc(-c2nn[nH]n2)n1C ZINC000822029237 945951525 /nfs/dbraw/zinc/95/15/25/945951525.db2.gz WMQHXQKIBVZUON-NBWJXOEWSA-N 1 1 380.456 1.116 20 50 GDGDMO O=C(C[C@H]1C[N@H+](Cc2ccccc2)CCO1)NNc1cccc(-c2nn[nH]n2)c1 ZINC000826404977 607721077 /nfs/dbraw/zinc/72/10/77/607721077.db2.gz RPQAXYNSETYPDW-SFHVURJKSA-N 1 1 393.451 1.601 20 50 GDGDMO O=C(C[C@H]1C[N@@H+](Cc2ccccc2)CCO1)NNc1cccc(-c2nn[nH]n2)c1 ZINC000826404977 607721080 /nfs/dbraw/zinc/72/10/80/607721080.db2.gz RPQAXYNSETYPDW-SFHVURJKSA-N 1 1 393.451 1.601 20 50 GDGDMO CC[N@H+](CC(=O)NNC(=O)c1ccccc1)[C@H](C)c1ccc(-c2nn[nH]n2)cc1 ZINC000825395413 609269660 /nfs/dbraw/zinc/26/96/60/609269660.db2.gz OXPDJQVYWIIYIM-CQSZACIVSA-N 1 1 393.451 1.711 20 50 GDGDMO CC[N@@H+](CC(=O)NNC(=O)c1ccccc1)[C@H](C)c1ccc(-c2nn[nH]n2)cc1 ZINC000825395413 609269661 /nfs/dbraw/zinc/26/96/61/609269661.db2.gz OXPDJQVYWIIYIM-CQSZACIVSA-N 1 1 393.451 1.711 20 50 GDGDMO C[C@@H](C(=O)NNC(=O)c1ccc(-c2nn[nH]n2)cc1)[N@H+](C)Cc1ccccc1 ZINC000819866380 945300426 /nfs/dbraw/zinc/30/04/26/945300426.db2.gz MCQJKHARVRJJQM-ZDUSSCGKSA-N 1 1 379.424 1.148 20 50 GDGDMO C[C@@H](C(=O)NNC(=O)c1ccc(-c2nn[nH]n2)cc1)[N@@H+](C)Cc1ccccc1 ZINC000819866380 945300434 /nfs/dbraw/zinc/30/04/34/945300434.db2.gz MCQJKHARVRJJQM-ZDUSSCGKSA-N 1 1 379.424 1.148 20 50 GDGDMO CC[N@H+](C)[C@H](C(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1)c1ccccc1 ZINC000736510078 944837684 /nfs/dbraw/zinc/83/76/84/944837684.db2.gz QOCQXHALIVMYOD-INIZCTEOSA-N 1 1 379.424 1.321 20 50 GDGDMO CC[N@@H+](C)[C@H](C(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1)c1ccccc1 ZINC000736510078 944837694 /nfs/dbraw/zinc/83/76/94/944837694.db2.gz QOCQXHALIVMYOD-INIZCTEOSA-N 1 1 379.424 1.321 20 50 GDGDMO CC[N@H+]1CCCC[C@@H]1CNC(=O)C(C#N)=Cc1cc(-c2nn[nH]n2)n(C)c1C ZINC000736569348 944844779 /nfs/dbraw/zinc/84/47/79/944844779.db2.gz GMVYAASNKGSHGE-QOBZYLRHSA-N 1 1 382.472 1.411 20 50 GDGDMO C[C@H]([NH2+]CC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1)c1ccccc1Cl ZINC000820420540 945447409 /nfs/dbraw/zinc/44/74/09/945447409.db2.gz SOFSOYGLOMTXDU-NSHDSACASA-N 1 1 399.842 1.632 20 50 GDGDMO Cc1c(C=C(C#N)C(=O)NC2C[C@H]3CCC[C@@H](C2)[N@@H+]3C)cc(-c2nn[nH]n2)n1C ZINC000822027907 945939497 /nfs/dbraw/zinc/93/94/97/945939497.db2.gz KLLLFPWXLQXIFW-NIZHBTGHSA-N 1 1 394.483 1.552 20 50 GDGDMO O=C(C[N@@H+]1CCCc2ccccc2C1)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000822997048 946257544 /nfs/dbraw/zinc/25/75/44/946257544.db2.gz LRCUQCAILALBIQ-UHFFFAOYSA-N 1 1 391.435 1.076 20 50 GDGDMO O=C(C[N@H+]1CCCc2ccccc2C1)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000822997048 946257556 /nfs/dbraw/zinc/25/75/56/946257556.db2.gz LRCUQCAILALBIQ-UHFFFAOYSA-N 1 1 391.435 1.076 20 50 GDGDMO ICCC[NH+]1CCN(c2ccc(-c3nn[nH]n3)cn2)CC1 ZINC000826379623 609296518 /nfs/dbraw/zinc/29/65/18/609296518.db2.gz XFHPRLXDZHTJBR-UHFFFAOYSA-N 1 1 399.240 1.209 20 50 GDGDMO ICCC[NH+]1CCN(c2ncccc2-c2nn[nH]n2)CC1 ZINC000826378991 609296875 /nfs/dbraw/zinc/29/68/75/609296875.db2.gz GLMTYJRFOYMFEH-UHFFFAOYSA-N 1 1 399.240 1.209 20 50 GDGDMO Cn1cc(C[N@H+]2CC[C@H]3CN(c4ccc(NC(=O)CCl)cn4)C[C@@H]3C2)cn1 ZINC001164759796 721229467 /nfs/dbraw/zinc/22/94/67/721229467.db2.gz BYEMDADXUKBZSX-HOTGVXAUSA-N 1 1 388.903 1.951 20 50 GDGDMO CC[C@@H]1CCCC[N@H+]1CCNC(=O)C(C#N)=Cc1cc(-c2nn[nH]n2)n(C)c1C ZINC000736400179 944816114 /nfs/dbraw/zinc/81/61/14/944816114.db2.gz MVKVCYBMFSPLRA-ABPVARSCSA-N 1 1 396.499 1.801 20 50 GDGDMO Cc1c(C=C(C#N)C(=O)N(C)[C@@H]2CC[N@H+](C3CC3)C2)cc(-c2nn[nH]n2)n1C ZINC000737213438 945000520 /nfs/dbraw/zinc/00/05/20/945000520.db2.gz SQVTWONFOKMPGN-FCONWMNKSA-N 1 1 380.456 1.116 20 50 GDGDMO C[N@@H+](CCCc1ccccc1)CC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000821600411 945738397 /nfs/dbraw/zinc/73/83/97/945738397.db2.gz LODNXUOFYMPIQO-UHFFFAOYSA-N 1 1 393.451 1.192 20 50 GDGDMO O=C(NNc1cccc(-c2nn[nH]n2)c1)N[C@@H]1CCCC[C@@H]1[NH+]1CCOCC1 ZINC000823280987 606968441 /nfs/dbraw/zinc/96/84/41/606968441.db2.gz KUHWJPVVZZNTRJ-CVEARBPZSA-N 1 1 386.460 1.136 20 50 GDGDMO CC(C)(C)C[C@@H]1CCC[N@H+]1CC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000824086355 607921118 /nfs/dbraw/zinc/92/11/18/607921118.db2.gz LCJQNAJCPSVTPI-HNNXBMFYSA-N 1 1 385.472 1.528 20 50 GDGDMO CC[C@@H](C)[C@@H](C)[N@@H+](CC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1)C1CC1 ZINC000825061067 607922002 /nfs/dbraw/zinc/92/20/02/607922002.db2.gz WDUUZLXXQMWYHV-CHWSQXEVSA-N 1 1 385.472 1.527 20 50 GDGDMO CC[C@H](C)[C@@H](C)[N@@H+](CC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1)C1CC1 ZINC000825061069 607922015 /nfs/dbraw/zinc/92/20/15/607922015.db2.gz WDUUZLXXQMWYHV-QWHCGFSZSA-N 1 1 385.472 1.527 20 50 GDGDMO C=CC[N@H+](CC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1)CC1CCCCC1 ZINC000823903544 607922278 /nfs/dbraw/zinc/92/22/78/607922278.db2.gz COOGUBZDNAUFBV-UHFFFAOYSA-N 1 1 397.483 1.696 20 50 GDGDMO CCC[N@H+](Cc1ccc(-c2nn[nH]n2)cc1)[C@H](C)C(=O)NNC(=O)CC(C)C ZINC000736480163 944829919 /nfs/dbraw/zinc/82/99/19/944829919.db2.gz LHHPEZKBPLOCBL-CQSZACIVSA-N 1 1 387.488 1.661 20 50 GDGDMO CCC[N@@H+](Cc1ccc(-c2nn[nH]n2)cc1)[C@H](C)C(=O)NNC(=O)CC(C)C ZINC000736480163 944829929 /nfs/dbraw/zinc/82/99/29/944829929.db2.gz LHHPEZKBPLOCBL-CQSZACIVSA-N 1 1 387.488 1.661 20 50 GDGDMO CC[N@H+](C)[C@H](C(=O)NNC(=O)c1ccc(-c2nn[nH]n2)cc1)c1ccccc1 ZINC000736509522 944836997 /nfs/dbraw/zinc/83/69/97/944836997.db2.gz FEYOGZGMBDYWTK-INIZCTEOSA-N 1 1 379.424 1.321 20 50 GDGDMO CC[N@@H+](C)[C@H](C(=O)NNC(=O)c1ccc(-c2nn[nH]n2)cc1)c1ccccc1 ZINC000736509522 944837007 /nfs/dbraw/zinc/83/70/07/944837007.db2.gz FEYOGZGMBDYWTK-INIZCTEOSA-N 1 1 379.424 1.321 20 50 GDGDMO O=C(C[NH+]1CCC(C2CCCC2)CC1)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000822993351 946252421 /nfs/dbraw/zinc/25/24/21/946252421.db2.gz RSCOOGCNKRURBO-UHFFFAOYSA-N 1 1 397.483 1.530 20 50 GDGDMO C[N@H+]1CC[C@@H](NC(=O)NNc2cccc(-c3nn[nH]n3)c2)[C@H]1c1ccccc1 ZINC000826028867 607995479 /nfs/dbraw/zinc/99/54/79/607995479.db2.gz JVECXJKXXJJUSP-IAGOWNOFSA-N 1 1 378.440 1.938 20 50 GDGDMO CC[NH+](CC)[C@@H](C(=O)NNC(=O)c1ccc(-c2nn[nH]n2)cc1)c1ccccc1 ZINC000736535884 944841195 /nfs/dbraw/zinc/84/11/95/944841195.db2.gz ZXVVJFDNMKRVKJ-QGZVFWFLSA-N 1 1 393.451 1.711 20 50 GDGDMO Cc1c(C=C(C#N)C(=O)NC[C@@H]2CC[N@H+](C3CC3)C2)cc(-c2nn[nH]n2)n1C ZINC000737211796 944988988 /nfs/dbraw/zinc/98/89/88/944988988.db2.gz FXLONUHHEGVGHD-XKBFBRDOSA-N 1 1 380.456 1.021 20 50 GDGDMO Cc1c(C=C(C#N)C(=O)N(C)CC[C@@H]2CCCC[N@H+]2C)cc(-c2nn[nH]n2)n1C ZINC000737213060 944998404 /nfs/dbraw/zinc/99/84/04/944998404.db2.gz QGTGSVBHTBKTSS-NIFLVVHWSA-N 1 1 396.499 1.753 20 50 GDGDMO Cc1c(C=C(C#N)C(=O)NC[C@H]2CC[N@H+](CC(C)C)C2)cc(-c2nn[nH]n2)n1C ZINC000822027034 945929616 /nfs/dbraw/zinc/92/96/16/945929616.db2.gz CPCZEEAQXOIQPX-LUSDUVNGSA-N 1 1 396.499 1.515 20 50 GDGDMO Cc1c(C=C(C#N)C(=O)N[C@@H]2C[N@@H+](C3CC3)C[C@@H]2C)cc(-c2nn[nH]n2)n1C ZINC000822028587 945946892 /nfs/dbraw/zinc/94/68/92/945946892.db2.gz QOURGLGRETUPMJ-VIIWAURFSA-N 1 1 380.456 1.020 20 50 GDGDMO CC[N@@H+]1CCO[C@@H](C(=O)NNc2ccc(-c3nn[nH]n3)c(C(F)(F)F)c2)C1 ZINC000825466241 607395856 /nfs/dbraw/zinc/39/58/56/607395856.db2.gz XOUSIQLLMSANHL-GFCCVEGCSA-N 1 1 385.350 1.049 20 50 GDGDMO CC[N@H+]1CCO[C@@H](C(=O)NNc2ccc(-c3nn[nH]n3)c(C(F)(F)F)c2)C1 ZINC000825466241 607395858 /nfs/dbraw/zinc/39/58/58/607395858.db2.gz XOUSIQLLMSANHL-GFCCVEGCSA-N 1 1 385.350 1.049 20 50 GDGDMO O=C(CCl)Nc1ccc(N2CC[N@H+]3C[C@@H](Oc4cncnc4)C[C@@H]3C2)nc1 ZINC001164742833 720797568 /nfs/dbraw/zinc/79/75/68/720797568.db2.gz FFAQWEFFGNEUSY-CABCVRRESA-N 1 1 388.859 1.391 20 50 GDGDMO COCC[N@H+]1CCO[C@@H]2CN(c3ncccc3NC(=O)CCl)CC[C@H]2C1 ZINC001164861809 720872917 /nfs/dbraw/zinc/87/29/17/720872917.db2.gz QHJHITXAUBATLH-GOEBONIOSA-N 1 1 382.892 1.432 20 50 GDGDMO C[C@H]1C[N@@H+](Cc2ccccn2)CCC1=NNC(=O)c1ccc(-c2nn[nH]n2)cc1 ZINC000736290145 944786857 /nfs/dbraw/zinc/78/68/57/944786857.db2.gz OXRAGKQPSMZREG-AWEZNQCLSA-N 1 1 390.451 1.890 20 50 GDGDMO CC[NH+](CC)[C@H](C(=O)NNC(=O)c1ccc(-c2nn[nH]n2)cc1)c1ccccc1 ZINC000736535883 944839863 /nfs/dbraw/zinc/83/98/63/944839863.db2.gz ZXVVJFDNMKRVKJ-KRWDZBQOSA-N 1 1 393.451 1.711 20 50 GDGDMO Cc1c(C=C(C#N)C(=O)N(C)[C@@H]2CC[N@@H+](C)[C@@H](C)C2)cc(-c2nn[nH]n2)n1C ZINC000737212412 944993217 /nfs/dbraw/zinc/99/32/17/944993217.db2.gz IXUVVLUXLJCHPB-VXSGVAGXSA-N 1 1 382.472 1.362 20 50 GDGDMO Cc1c(C=C(C#N)C(=O)NCC[N@@H+]2[C@H](C)CCC[C@@H]2C)cc(-c2nn[nH]n2)n1C ZINC000737213693 945005321 /nfs/dbraw/zinc/00/53/21/945005321.db2.gz VWMWKIUORMLVOU-ZJLQCSDHSA-N 1 1 396.499 1.800 20 50 GDGDMO Cc1ccccc1[C@@H](C)[N@H+](C)CC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000826306188 607921965 /nfs/dbraw/zinc/92/19/65/607921965.db2.gz SHVJFVOMQGUKRL-CQSZACIVSA-N 1 1 393.451 1.629 20 50 GDGDMO Cc1ccccc1[C@@H](C)[N@@H+](C)CC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000826306188 607921966 /nfs/dbraw/zinc/92/19/66/607921966.db2.gz SHVJFVOMQGUKRL-CQSZACIVSA-N 1 1 393.451 1.629 20 50 GDGDMO Cc1c(C=C(C#N)C(=O)N2CCC3(CCC[N@H+]3C)CC2)cc(-c2nn[nH]n2)n1C ZINC000826235094 609295552 /nfs/dbraw/zinc/29/55/52/609295552.db2.gz BLLBQZZXQNWOOU-WJDWOHSUSA-N 1 1 394.483 1.507 20 50 GDGDMO CNC(=O)C[N@H+]1CCCC12CCN(c1ccc(NC(=O)CCl)cn1)CC2 ZINC001164690064 719749773 /nfs/dbraw/zinc/74/97/73/719749773.db2.gz RWMMXLYZIWAGNI-UHFFFAOYSA-N 1 1 379.892 1.440 20 50 GDGDMO Cc1c(C=C(C#N)C(=O)NCC[N@@H+]2[C@H](C)CCC[C@@H]2C)cc(-c2nn[nH]n2)n1C ZINC000737213692 945006752 /nfs/dbraw/zinc/00/67/52/945006752.db2.gz VWMWKIUORMLVOU-UQROUUEPSA-N 1 1 396.499 1.800 20 50 GDGDMO CCC[N@@H+](C)C[C@@H]1CCN(C(=O)C(C#N)=Cc2cc(-c3nn[nH]n3)n(C)c2C)C1 ZINC000821088707 945633060 /nfs/dbraw/zinc/63/30/60/945633060.db2.gz SYMSUJCQDQYCNM-MBBOSUJBSA-N 1 1 396.499 1.611 20 50 GDGDMO 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