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 944815955 /nfs/dbraw/zinc/81/59/55/944815955.db2.gz MVKVCYBMFSPLRA-NIFLVVHWSA-N 1 0 396.499 1.801 20 50 GDGDRO Cc1c(C=C(C#N)C(=O)N2C[C@@H]3CCC[N@H+]3C[C@H]2C)cc(-c2nn[nH]n2)n1C ZINC000737213770 945008180 /nfs/dbraw/zinc/00/81/80/945008180.db2.gz XBKQEPGEXCPYRE-CAZMTGHQSA-N 1 0 380.456 1.116 20 50 GDGDRO CC[N@H+](C)C[C@H]1CCN(C(=O)C(C#N)=Cc2cc(-c3nn[nH]n3)n(C)c2C)C1 ZINC000821160305 945644931 /nfs/dbraw/zinc/64/49/31/945644931.db2.gz JELQLOXJLUZHNB-UVYNJXETSA-N 1 0 382.472 1.221 20 50 GDGDRO CCC(C)(C)[C@H]1CCC[N@@H+]1CC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000825039155 607925025 /nfs/dbraw/zinc/92/50/25/607925025.db2.gz NDJXUBPPMCBDBV-OAHLLOKOSA-N 1 0 385.472 1.528 20 50 GDGDRO C[C@@H]([NH2+]CC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1)c1cccc(Cl)c1 ZINC000824562056 608421350 /nfs/dbraw/zinc/42/13/50/608421350.db2.gz CGHDLKIOXCNTGO-LLVKDONJSA-N 1 0 399.842 1.632 20 50 GDGDRO Cc1c(C=C(C#N)C(=O)NCC2(C)CC[NH+](C)CC2)cc(-c2nn[nH]n2)n1C ZINC000826235603 609262600 /nfs/dbraw/zinc/26/26/00/609262600.db2.gz MTRLMZWVZSIGRC-OQLLNIDSSA-N 1 0 382.472 1.269 20 50 GDGDRO CC(C)[C@H]1CCC[N@H+](CC(=O)NNC(=O)c2ccc(-c3nn[nH]n3)cc2)CC1 ZINC000820038564 945334257 /nfs/dbraw/zinc/33/42/57/945334257.db2.gz PJMXPMRGZAXOMI-AWEZNQCLSA-N 1 0 385.472 1.386 20 50 GDGDRO C[C@H](Oc1ccccc1-c1nn[nH]n1)C(=O)NNc1cc[nH+]c2ccccc12 ZINC000736185013 944756533 /nfs/dbraw/zinc/75/65/33/944756533.db2.gz RAUIUHZCXIZOSO-LBPRGKRZSA-N 1 0 375.392 1.747 20 50 GDGDRO C[NH+](C)CCCCCCCNC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000736758677 944884059 /nfs/dbraw/zinc/88/40/59/944884059.db2.gz IADYDPWCVKKPJB-UHFFFAOYSA-N 1 0 388.476 1.323 20 50 GDGDRO Cc1c(C=C(C#N)C(=O)N2CC[C@@H]([NH+]3CCCCC3)C2)cc(-c2nn[nH]n2)n1C ZINC000737213641 945005482 /nfs/dbraw/zinc/00/54/82/945005482.db2.gz VITDNHRGRGBKGR-BRVCPTFNSA-N 1 0 394.483 1.507 20 50 GDGDRO C[C@@H](C[NH+]1C[C@@H](C)O[C@H](C)C1)C(=O)NN=Cc1cc(-c2nn[nH]n2)cs1 ZINC000820752678 945551146 /nfs/dbraw/zinc/55/11/46/945551146.db2.gz PPHJUDVYNYHRTI-QJPTWQEYSA-N 1 0 377.474 1.124 20 50 GDGDRO C[N@H+](CCC1CCCCC1)CC(=O)NNC(=O)c1ccc(-c2nn[nH]n2)cc1 ZINC000821599148 945735561 /nfs/dbraw/zinc/73/55/61/945735561.db2.gz HHUIVHQIOWAMPB-UHFFFAOYSA-N 1 0 385.472 1.530 20 50 GDGDRO Cc1c(C=C(C#N)C(=O)N[C@@H]2C[N@H+](C3CC3)C[C@@H]2C)cc(-c2nn[nH]n2)n1C ZINC000822028585 945945890 /nfs/dbraw/zinc/94/58/90/945945890.db2.gz QOURGLGRETUPMJ-DSTGGHDTSA-N 1 0 380.456 1.020 20 50 GDGDRO O=C(C[N@@H+]1CCCC2(CCCCC2)C1)NNC(=O)c1ccc(-c2nn[nH]n2)cc1 ZINC000822997904 946259876 /nfs/dbraw/zinc/25/98/76/946259876.db2.gz XLLVQIZWACEUCE-UHFFFAOYSA-N 1 0 397.483 1.674 20 50 GDGDRO CC(C)CC[C@H]1CCCC[N@@H+]1CC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000824245198 607924925 /nfs/dbraw/zinc/92/49/25/607924925.db2.gz WOSUYCBGSMRQQJ-QGZVFWFLSA-N 1 0 399.499 1.918 20 50 GDGDRO C[C@H]1CC[N@H+](CC(=O)NNC(=O)c2ccc(-c3nn[nH]n3)cc2)CC12CCC2 ZINC000824955488 608211004 /nfs/dbraw/zinc/21/10/04/608211004.db2.gz OYFCNOHRBPCASG-ZDUSSCGKSA-N 1 0 383.456 1.140 20 50 GDGDRO Cc1c(C=C(C#N)C(=O)N2CCC3(CCC[N@@H+]3C)CC2)cc(-c2nn[nH]n2)n1C ZINC000826235093 609295598 /nfs/dbraw/zinc/29/55/98/609295598.db2.gz BLLBQZZXQNWOOU-LFIBNONCSA-N 1 0 394.483 1.507 20 50 GDGDRO Cc1c(C=C(C#N)C(=O)NCCC2CC[NH+](C)CC2)cc(-c2nn[nH]n2)n1C ZINC000737211896 944989569 /nfs/dbraw/zinc/98/95/69/944989569.db2.gz GNLKXPWLNYYVLT-MHWRWJLKSA-N 1 0 382.472 1.269 20 50 GDGDRO Cc1c(C=C(C#N)C(=O)N(C)C[C@H]2CCC[N@H+](C)C2)cc(-c2nn[nH]n2)n1C ZINC000737212109 944990353 /nfs/dbraw/zinc/99/03/53/944990353.db2.gz HTACHXLCFKJBOS-BRSWLGOBSA-N 1 0 382.472 1.221 20 50 GDGDRO Cc1c(C=C(C#N)C(=O)N2CCC[C@H]([NH+]3CCCC3)C2)cc(-c2nn[nH]n2)n1C ZINC000737213661 945007115 /nfs/dbraw/zinc/00/71/15/945007115.db2.gz VKDGNFQTOUSZQH-RNIVLKNTSA-N 1 0 394.483 1.507 20 50 GDGDRO CC(C)C[N@H+](CC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1)CC(C)(C)C ZINC000824255629 946636868 /nfs/dbraw/zinc/63/68/68/946636868.db2.gz QLXBDNUJMWMSKW-UHFFFAOYSA-N 1 0 387.488 1.632 20 50 GDGDRO O=C(C[NH2+][C@H](c1ccccc1)C1CC1)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000826412602 948251527 /nfs/dbraw/zinc/25/15/27/948251527.db2.gz VERNELDXFXNHGB-GOSISDBHSA-N 1 0 391.435 1.369 20 50 GDGDRO Cc1c[nH+]ccc1N1CCC(C(=O)NNc2cccc(-c3nn[nH]n3)c2)CC1 ZINC000826319606 607731599 /nfs/dbraw/zinc/73/15/99/607731599.db2.gz KEVMAFVXKHSGLX-UHFFFAOYSA-N 1 0 378.440 1.930 20 50 GDGDRO CC(C)[C@@H]1CCC[N@H+](CC(=O)NNC(=O)c2ccc(-c3nn[nH]n3)cc2)CC1 ZINC000820038566 945337614 /nfs/dbraw/zinc/33/76/14/945337614.db2.gz PJMXPMRGZAXOMI-CQSZACIVSA-N 1 0 385.472 1.386 20 50 GDGDRO CC[NH+](CC)[C@@H]1CCN(C(=O)C(C#N)=Cc2cc(-c3nn[nH]n3)n(C)c2C)C1 ZINC000821180788 945649306 /nfs/dbraw/zinc/64/93/06/945649306.db2.gz HEKMOARFVGBSNN-QOBZYLRHSA-N 1 0 382.472 1.363 20 50 GDGDRO Cc1c(C=C(C#N)C(=O)N[C@@H]2CCC[C@@H]([NH+](C)C)C2)cc(-c2nn[nH]n2)n1C ZINC000822029402 945955293 /nfs/dbraw/zinc/95/52/93/945955293.db2.gz XWMFCMKCDJCBFN-RCVIBLRSSA-N 1 0 382.472 1.410 20 50 GDGDRO C[C@@H](C[NH+]1C[C@@H](C)O[C@H](C)C1)C(=O)NN=C1CC[NH+](CCCC(=O)[O-])CC1 ZINC000736811504 978358599 /nfs/dbraw/zinc/35/85/99/978358599.db2.gz RHVFOERLCKUJME-ARFHVFGLSA-N 1 0 382.505 1.165 20 50 GDGDRO C[C@@H]1C[C@H]2CCCC[C@H]2[N@@H+]1CC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000824898437 607923248 /nfs/dbraw/zinc/92/32/48/607923248.db2.gz FLFSITMVQJKPMB-XJKCOSOUSA-N 1 0 383.456 1.281 20 50 GDGDRO Cc1ccc([C@@H](C)[NH2+]CC(=O)NNC(=O)c2ccc(-c3nn[nH]n3)cc2)cc1F ZINC000826283446 608552370 /nfs/dbraw/zinc/55/23/70/608552370.db2.gz RCQQWXBFTPAAEH-GFCCVEGCSA-N 1 0 397.414 1.426 20 50 GDGDRO C[C@H](CNC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1)[N@@H+]1CCCC[C@H]1C ZINC000736268855 944780586 /nfs/dbraw/zinc/78/05/86/944780586.db2.gz UMOJSEHBOPYWEG-CHWSQXEVSA-N 1 0 386.460 1.074 20 50 GDGDRO Cc1c(C=C(C#N)C(=O)N(C)[C@H]2CC[N@@H+](C3CC3)C2)cc(-c2nn[nH]n2)n1C ZINC000737213440 945001615 /nfs/dbraw/zinc/00/16/15/945001615.db2.gz SQVTWONFOKMPGN-VCHSTOLQSA-N 1 0 380.456 1.116 20 50 GDGDRO C[C@@H]1C[N@H+](CC(=O)NNC(=O)c2cccc(-c3nn[nH]n3)c2)[C@@H]2CCCC[C@@H]21 ZINC000824984004 947022200 /nfs/dbraw/zinc/02/22/00/947022200.db2.gz FWIOPRQWYIGVDX-DAXOMENPSA-N 1 0 383.456 1.138 20 50 GDGDRO O=C(CC[NH+]1CCN(c2ccccc2)CC1)NNc1ccc(-c2nn[nH]n2)cc1 ZINC000826407522 607343537 /nfs/dbraw/zinc/34/35/37/607343537.db2.gz QATOKINUUXHWER-UHFFFAOYSA-N 1 0 392.467 1.522 20 50 GDGDRO CC(=NNC(=O)[C@@H](C)C[N@H+]1C[C@@H](C)O[C@@H](C)C1)c1ccc(-c2nn[nH]n2)s1 ZINC000823947986 608094172 /nfs/dbraw/zinc/09/41/72/608094172.db2.gz ALCIQLXHXOOYDX-SDDRHHMPSA-N 1 0 391.501 1.514 20 50 GDGDRO CC(=NNC(=O)[C@H](C)C[NH+]1C[C@@H](C)O[C@H](C)C1)c1ccc(-c2nn[nH]n2)s1 ZINC000823947985 608094182 /nfs/dbraw/zinc/09/41/82/608094182.db2.gz ALCIQLXHXOOYDX-IJLUTSLNSA-N 1 0 391.501 1.514 20 50 GDGDRO CNC(=O)C[N@@H+]1CCCC12CCN(c1ncccc1NC(=O)CCl)CC2 ZINC001164689350 719737477 /nfs/dbraw/zinc/73/74/77/719737477.db2.gz CDKUWMRPEAHIBF-UHFFFAOYSA-N 1 0 379.892 1.440 20 50 GDGDRO CC(C)[C@@H]([NH2+]CC(=O)NNC(=O)c1ccc(-c2nn[nH]n2)cc1)c1ccccc1 ZINC000820028301 945332242 /nfs/dbraw/zinc/33/22/42/945332242.db2.gz YNLGAHZKWOKFNV-GOSISDBHSA-N 1 0 393.451 1.615 20 50 GDGDRO C[C@@H]1CCC[C@@H](C)[NH+]1CCNC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000736252647 944778142 /nfs/dbraw/zinc/77/81/42/944778142.db2.gz QVWQXJCKUAXONI-CHWSQXEVSA-N 1 0 386.460 1.074 20 50 GDGDRO Cc1c(C=C(C#N)C(=O)NCC[N@H+](C)C2CCCC2)cc(-c2nn[nH]n2)n1C ZINC000737211381 944985385 /nfs/dbraw/zinc/98/53/85/944985385.db2.gz BXZYEYGOZOUHTB-GDNBJRDFSA-N 1 0 382.472 1.411 20 50 GDGDRO Cc1c(C=C(C#N)C(=O)N2CCC[C@@H]2[C@H]2CCC[N@@H+]2C)cc(-c2nn[nH]n2)n1C ZINC000737212794 944996429 /nfs/dbraw/zinc/99/64/29/944996429.db2.gz MOQFKXYQGSOISS-QYHCQRMFSA-N 1 0 394.483 1.506 20 50 GDGDRO Cc1c(C=C(C#N)C(=O)N(C)CC[C@@H]2CCCC[N@@H+]2C)cc(-c2nn[nH]n2)n1C ZINC000737213061 944998368 /nfs/dbraw/zinc/99/83/68/944998368.db2.gz QGTGSVBHTBKTSS-YTBHAWNYSA-N 1 0 396.499 1.753 20 50 GDGDRO Cc1c(C=C(C#N)C(=O)N2CCC[C@H]([NH+]3CCCC3)C2)cc(-c2nn[nH]n2)n1C ZINC000737213657 945005027 /nfs/dbraw/zinc/00/50/27/945005027.db2.gz VKDGNFQTOUSZQH-KGZWWPETSA-N 1 0 394.483 1.507 20 50 GDGDRO C[C@@H]1C[N@H+](CC(=O)NNC(=O)c2cccc(-c3nn[nH]n3)c2)[C@@H]2CCCC[C@H]21 ZINC000824984006 947024403 /nfs/dbraw/zinc/02/44/03/947024403.db2.gz FWIOPRQWYIGVDX-UHOFOFEASA-N 1 0 383.456 1.138 20 50 GDGDRO CC[C@H]([NH2+]CC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1)C1CCCCC1 ZINC000825144378 947098829 /nfs/dbraw/zinc/09/88/29/947098829.db2.gz ZMSHVASXDYPFNB-INIZCTEOSA-N 1 0 385.472 1.576 20 50 GDGDRO CCC[N@@H+](CC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1)CC1CCCCC1 ZINC000825308135 607921457 /nfs/dbraw/zinc/92/14/57/607921457.db2.gz WCCFSDFWWZQIRF-UHFFFAOYSA-N 1 0 399.499 1.920 20 50 GDGDRO C[C@H]([NH2+]CC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1)c1cccc(Cl)c1 ZINC000824562057 608421371 /nfs/dbraw/zinc/42/13/71/608421371.db2.gz CGHDLKIOXCNTGO-NSHDSACASA-N 1 0 399.842 1.632 20 50 GDGDRO Cc1ccc([C@H](C)[NH2+]CC(=O)NNC(=O)c2cccc(-c3nn[nH]n3)c2)cc1C ZINC000826283009 608442897 /nfs/dbraw/zinc/44/28/97/608442897.db2.gz IIXISYGXISEYNP-AWEZNQCLSA-N 1 0 393.451 1.595 20 50 GDGDRO Cc1ccc(C(=O)NNC(=O)C[NH2+][C@@H](C)c2ccc(-c3nn[nH]n3)cc2)cc1 ZINC000826281881 608463206 /nfs/dbraw/zinc/46/32/06/608463206.db2.gz NULNAXNTXVQRMX-ZDUSSCGKSA-N 1 0 379.424 1.287 20 50 GDGDRO Cn1cc(C[N@@H+]2CC[C@@H]3CN(c4ccc(NC(=O)CCl)cn4)C[C@H]3C2)cn1 ZINC001164759797 721228345 /nfs/dbraw/zinc/22/83/45/721228345.db2.gz BYEMDADXUKBZSX-HZPDHXFCSA-N 1 0 388.903 1.951 20 50 GDGDRO CC(C)(C)[NH+]1CCC(NC(=O)NNC(=O)c2cccc(-c3nn[nH]n3)c2)CC1 ZINC000735618394 944681089 /nfs/dbraw/zinc/68/10/89/944681089.db2.gz LZFJJNZSLMTQNP-UHFFFAOYSA-N 1 0 386.460 1.074 20 50 GDGDRO CC[C@@H]1CCCC[N@@H+]1CCNC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000736400167 944815800 /nfs/dbraw/zinc/81/58/00/944815800.db2.gz MQEIILANTADESX-OAHLLOKOSA-N 1 0 386.460 1.075 20 50 GDGDRO Cc1c(C=C(C#N)C(=O)N[C@@H]2CC[N@H+](CC3CC3)C2)cc(-c2nn[nH]n2)n1C ZINC000737213903 945011494 /nfs/dbraw/zinc/01/14/94/945011494.db2.gz YNYSBGQJQFKLKF-NXADEVLQSA-N 1 0 380.456 1.021 20 50 GDGDRO O=C(NNc1cccc(-c2nn[nH]n2)c1)[C@H]1CCC[N@H+](Cc2cccnc2)C1 ZINC000826448109 607725412 /nfs/dbraw/zinc/72/54/12/607725412.db2.gz IYVMUYQLJAUFSX-INIZCTEOSA-N 1 0 378.440 1.617 20 50 GDGDRO Cc1c(C=C(C#N)C(=O)N[C@H](C)C2=CC[N@H+](C)CC2)cc(-c2nn[nH]n2)n1C ZINC000826235755 609315601 /nfs/dbraw/zinc/31/56/01/609315601.db2.gz QJFBXCNAKKOSRY-DZZSIBQASA-N 1 0 380.456 1.187 20 50 GDGDRO Cc1c(C=C(C#N)C(=O)N[C@@H](C)C2=CC[N@H+](C)CC2)cc(-c2nn[nH]n2)n1C ZINC000826235758 609315797 /nfs/dbraw/zinc/31/57/97/609315797.db2.gz QJFBXCNAKKOSRY-RGZVIEDOSA-N 1 0 380.456 1.187 20 50 GDGDRO COC1CC[NH+](C(C)(C)CNC(=O)NNc2cccc(-c3nn[nH]n3)c2)CC1 ZINC000736963701 944919975 /nfs/dbraw/zinc/91/99/75/944919975.db2.gz VUQKVFRJVPXHRA-UHFFFAOYSA-N 1 0 388.476 1.382 20 50 GDGDRO C[C@H](C[N@H+]1C[C@@H](C)O[C@@H](C)C1)C(=O)NN=Cc1cc(-c2nn[nH]n2)cs1 ZINC000820752680 945551154 /nfs/dbraw/zinc/55/11/54/945551154.db2.gz PPHJUDVYNYHRTI-UTUOFQBUSA-N 1 0 377.474 1.124 20 50 GDGDRO CC[C@@H]([NH2+]CC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1)C1CCCCC1 ZINC000825144379 947100391 /nfs/dbraw/zinc/10/03/91/947100391.db2.gz ZMSHVASXDYPFNB-MRXNPFEDSA-N 1 0 385.472 1.576 20 50 GDGDRO CC[NH+]1CCN(c2ccc(C(=O)NNc3cccc(-c4nn[nH]n4)c3)cc2)CC1 ZINC000825466348 607726165 /nfs/dbraw/zinc/72/61/65/607726165.db2.gz ZXEOJGRSAMAOPI-UHFFFAOYSA-N 1 0 392.467 1.766 20 50 GDGDRO CC(=NNC(=O)[C@H](C)C[NH+]1C[C@H](C)O[C@@H](C)C1)c1ccc(-c2nn[nH]n2)s1 ZINC000823947988 608094221 /nfs/dbraw/zinc/09/42/21/608094221.db2.gz ALCIQLXHXOOYDX-WOPDTQHZSA-N 1 0 391.501 1.514 20 50 GDGDRO COCC[N@@H+]1CCO[C@@H]2CN(c3ncccc3NC(=O)CCl)CC[C@@H]2C1 ZINC001164861804 720872986 /nfs/dbraw/zinc/87/29/86/720872986.db2.gz QHJHITXAUBATLH-GDBMZVCRSA-N 1 0 382.892 1.432 20 50 GDGDRO O=C(NNc1cccc(-c2nn[nH]n2)c1)NC1CC[NH+](C[C@@H]2CCCO2)CC1 ZINC000738136235 945230335 /nfs/dbraw/zinc/23/03/35/945230335.db2.gz CKZVXWRLFAVVFZ-INIZCTEOSA-N 1 0 386.460 1.136 20 50 GDGDRO C[C@@H](CNC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1)[N@@H+]1CCCC[C@H]1C ZINC000736268856 944782560 /nfs/dbraw/zinc/78/25/60/944782560.db2.gz UMOJSEHBOPYWEG-OLZOCXBDSA-N 1 0 386.460 1.074 20 50 GDGDRO Cc1c(C=C(C#N)C(=O)NC[C@@H](CC(C)C)[NH+](C)C)cc(-c2nn[nH]n2)n1C ZINC000737212917 944996369 /nfs/dbraw/zinc/99/63/69/944996369.db2.gz NQLAXKKINBZWOV-MVMZHWFQSA-N 1 0 384.488 1.513 20 50 GDGDRO Cc1c(C=C(C#N)C(=O)N[C@@H]2CCC[C@H]([NH+](C)C)C2)cc(-c2nn[nH]n2)n1C ZINC000822029399 945955070 /nfs/dbraw/zinc/95/50/70/945955070.db2.gz XWMFCMKCDJCBFN-HVJILKDESA-N 1 0 382.472 1.410 20 50 GDGDRO CC[C@@H]([NH2+]CC(=O)NNC(=O)c1ccc(-c2nn[nH]n2)cc1)c1ccc(C)cc1 ZINC000825139136 608425926 /nfs/dbraw/zinc/42/59/26/608425926.db2.gz CDWAZHPMBHLNTJ-QGZVFWFLSA-N 1 0 393.451 1.677 20 50 GDGDRO 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AYVOGZLSSPKYSE-CYBMUJFWSA-N 1 0 379.424 1.287 20 50 GDGDRO C[NH+](C)Cc1ccc(C(N)=O)cc1NC(=O)NNc1cccc(-c2nn[nH]n2)c1 ZINC000825870210 608813494 /nfs/dbraw/zinc/81/34/94/608813494.db2.gz DTEHANHOUUMJSZ-UHFFFAOYSA-N 1 0 395.427 1.176 20 50 GDGDRO O=C(NNc1cc[nH+]cc1)c1occc1COc1cccc(-c2nn[nH]n2)c1 ZINC000826450166 609173001 /nfs/dbraw/zinc/17/30/01/609173001.db2.gz ZPDMKXHTZZQCFG-UHFFFAOYSA-N 1 0 377.364 1.613 20 50 GDGDRO Cc1c(C=C(C#N)C(=O)NCC2(C)CC[NH+](C)CC2)cc(-c2nn[nH]n2)n1C ZINC000826235602 609262560 /nfs/dbraw/zinc/26/25/60/609262560.db2.gz MTRLMZWVZSIGRC-DHDCSXOGSA-N 1 0 382.472 1.269 20 50 GDGDRO C[C@H]1C[N@H+](Cc2ccccn2)CCC1=NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000736289395 944787120 /nfs/dbraw/zinc/78/71/20/944787120.db2.gz LHUOSYQLVZNXKU-AWEZNQCLSA-N 1 0 390.451 1.890 20 50 GDGDRO C[NH+](C)[C@@H](CNC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1)c1ccccc1 ZINC000736758416 944883526 /nfs/dbraw/zinc/88/35/26/944883526.db2.gz HLRGLCJWUOPMFK-INIZCTEOSA-N 1 0 394.439 1.114 20 50 GDGDRO Cc1c(C=C(C#N)C(=O)NCC[NH+]2[C@H](C)CCC[C@H]2C)cc(-c2nn[nH]n2)n1C ZINC000737213690 945006514 /nfs/dbraw/zinc/00/65/14/945006514.db2.gz VWMWKIUORMLVOU-DPOBWDHUSA-N 1 0 396.499 1.800 20 50 GDGDRO O=C(NNc1ccc(-c2nn[nH]n2)cc1)[C@H]1CCC[N@H+](Cc2cccnc2)C1 ZINC000826446471 607348298 /nfs/dbraw/zinc/34/82/98/607348298.db2.gz MVRFZWKUPAVJCW-INIZCTEOSA-N 1 0 378.440 1.617 20 50 GDGDRO C[C@@H]1CC[N@H+](CC(=O)NNC(=O)c2cccc(-c3nn[nH]n3)c2)[C@H]2CCCC[C@@H]12 ZINC000824954417 607920414 /nfs/dbraw/zinc/92/04/14/607920414.db2.gz JYAQPHZZGDHXTN-COXVUDFISA-N 1 0 397.483 1.528 20 50 GDGDRO CC(C)C[N@H+](CC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1)C1CCCC1 ZINC000824255164 607921245 /nfs/dbraw/zinc/92/12/45/607921245.db2.gz BBNDCVWUFRVMEB-UHFFFAOYSA-N 1 0 385.472 1.528 20 50 GDGDRO O=C(NNC(=O)c1cccc(-c2nn[nH]n2)c1)c1ccc(C[NH+]2CCCC2)cc1 ZINC000738134863 945224677 /nfs/dbraw/zinc/22/46/77/945224677.db2.gz WMTDPYCJOCXNJN-UHFFFAOYSA-N 1 0 391.435 1.537 20 50 GDGDRO C[C@H](CNC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1)[N@@H+]1CCCC[C@@H]1C ZINC000736268857 944780800 /nfs/dbraw/zinc/78/08/00/944780800.db2.gz UMOJSEHBOPYWEG-QWHCGFSZSA-N 1 0 386.460 1.074 20 50 GDGDRO C[NH+]1CCN(c2ccccc2NC(=O)NNc2ccc(-c3nn[nH]n3)cc2)CC1 ZINC000826044913 607671315 /nfs/dbraw/zinc/67/13/15/607671315.db2.gz MPXQJCJQGLUPQP-UHFFFAOYSA-N 1 0 393.455 1.767 20 50 GDGDRO CC[C@](C)([NH2+]CC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1)c1ccccc1 ZINC000825045167 608510716 /nfs/dbraw/zinc/51/07/16/608510716.db2.gz XWMFTGYKIHBGEE-FQEVSTJZSA-N 1 0 393.451 1.543 20 50 GDGDRO CC[NH+](CC)CCC(=O)NNC(=S)Nc1ccc(-c2nn[nH]n2)c(Cl)c1 ZINC000736534169 944839821 /nfs/dbraw/zinc/83/98/21/944839821.db2.gz NPRQFMRLDKYPCI-UHFFFAOYSA-N 1 0 396.908 1.570 20 50 GDGDRO Cc1c(C=C(C#N)C(=O)N2CC[C@@H](C[NH+]3CCCC3)C2)cc(-c2nn[nH]n2)n1C ZINC000737211068 944983113 /nfs/dbraw/zinc/98/31/13/944983113.db2.gz AHXZYOMINDRHQQ-ZUZCKIMGSA-N 1 0 394.483 1.365 20 50 GDGDRO Cc1c(C=C(C#N)C(=O)N2CCC[C@@H]2[C@H]2CCC[N@@H+]2C)cc(-c2nn[nH]n2)n1C 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GDGDRO C[NH+](C)Cc1cc(CNC(=O)NNc2cccc(-c3nn[nH]n3)c2)ccc1F ZINC000736770663 944886387 /nfs/dbraw/zinc/88/63/87/944886387.db2.gz DETBNLSSJZFKJK-UHFFFAOYSA-N 1 0 384.419 1.894 20 50 GDGDRO Cc1c(C=C(C#N)C(=O)N[C@@H]2C[N@H+](C3CC3)C[C@H]2C)cc(-c2nn[nH]n2)n1C ZINC000822028584 945946696 /nfs/dbraw/zinc/94/66/96/945946696.db2.gz QOURGLGRETUPMJ-AZPNXECFSA-N 1 0 380.456 1.020 20 50 GDGDRO CCSCC[C@@H](C)[N@H+](C)CC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000825668935 607925303 /nfs/dbraw/zinc/92/53/03/607925303.db2.gz MMFXGWNKZZJTMI-GFCCVEGCSA-N 1 0 391.501 1.091 20 50 GDGDRO Cc1c(C=C(C#N)C(=O)N[C@@H](C)C2=CC[N@H+](C)CC2)cc(-c2nn[nH]n2)n1C ZINC000826235757 609315895 /nfs/dbraw/zinc/31/58/95/609315895.db2.gz QJFBXCNAKKOSRY-PFSWGADMSA-N 1 0 380.456 1.187 20 50 GDGDRO O=C(CCl)Nc1ccc(N2CC[N@@H+]3C[C@@H](Oc4cncnc4)C[C@H]3C2)nc1 ZINC001164742837 720796273 /nfs/dbraw/zinc/79/62/73/720796273.db2.gz FFAQWEFFGNEUSY-GJZGRUSLSA-N 1 0 388.859 1.391 20 50 GDGDRO Cc1c(C=C(C#N)C(=O)NC2C[C@H]3CCC[C@@H](C2)[N@H+]3C)cc(-c2nn[nH]n2)n1C ZINC000822027910 945938734 /nfs/dbraw/zinc/93/87/34/945938734.db2.gz KLLLFPWXLQXIFW-YDRMNPEFSA-N 1 0 394.483 1.552 20 50 GDGDRO C[NH+]1CCN(Cc2ccc(C(=O)NNc3ccc(-c4nn[nH]n4)cc3)cc2)CC1 ZINC000826037714 607340485 /nfs/dbraw/zinc/34/04/85/607340485.db2.gz ASAJFPALWKUONH-UHFFFAOYSA-N 1 0 392.467 1.371 20 50 GDGDRO Cc1cccnc1C(=O)NN=C1CC[NH+](Cc2ccc(-c3nn[nH]n3)cc2)CC1 ZINC000826308080 607783555 /nfs/dbraw/zinc/78/35/55/607783555.db2.gz IXBNVABYWNOLPN-UHFFFAOYSA-N 1 0 390.451 1.952 20 50 GDGDRO O=C(C[N@@H+]1CCC[C@H]1C1CCCCC1)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000826410820 607921939 /nfs/dbraw/zinc/92/19/39/607921939.db2.gz ZOWBADJTYHSZFO-KRWDZBQOSA-N 1 0 397.483 1.672 20 50 GDGDRO Cc1ccc([C@@H](C)[NH2+]CC(=O)NNC(=O)c2ccc(-c3nn[nH]n3)cc2)cc1 ZINC000826283005 608430659 /nfs/dbraw/zinc/43/06/59/608430659.db2.gz IFDJLRYWUWWXCZ-CYBMUJFWSA-N 1 0 379.424 1.287 20 50 GDGDRO C=CC[NH+]1CCC(NC(=O)C(C#N)=Cc2cc(-c3nn[nH]n3)n(C)c2C)CC1 ZINC000735426085 944650627 /nfs/dbraw/zinc/65/06/27/944650627.db2.gz KCFWRHDFFPTXMS-XNTDXEJSSA-N 1 0 380.456 1.187 20 50 GDGDRO CC[C@H]1CCCC[N@@H+]1CCNC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000736400165 944814293 /nfs/dbraw/zinc/81/42/93/944814293.db2.gz MQEIILANTADESX-HNNXBMFYSA-N 1 0 386.460 1.075 20 50 GDGDRO CCC[NH+](CCC)CCCNC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000736473283 944831422 /nfs/dbraw/zinc/83/14/22/944831422.db2.gz MTBYXRFJDBAPSN-UHFFFAOYSA-N 1 0 388.476 1.323 20 50 GDGDRO Cc1c(C=C(C#N)C(=O)NCC[N@H+](C)C2CCCC2)cc(-c2nn[nH]n2)n1C ZINC000737211385 944984088 /nfs/dbraw/zinc/98/40/88/944984088.db2.gz BXZYEYGOZOUHTB-XNTDXEJSSA-N 1 0 382.472 1.411 20 50 GDGDRO Cc1c[nH+]ccc1N1CCC(C(=O)NNc2ccc(-c3nn[nH]n3)cc2)CC1 ZINC000826319867 607353073 /nfs/dbraw/zinc/35/30/73/607353073.db2.gz WRMNCALMMVVVNQ-UHFFFAOYSA-N 1 0 378.440 1.930 20 50 GDGDRO O=C(CC[NH+]1CCN(c2ccccc2)CC1)NNc1cccc(-c2nn[nH]n2)c1 ZINC000826407478 607717458 /nfs/dbraw/zinc/71/74/58/607717458.db2.gz OLCLKMJMIBMOLV-UHFFFAOYSA-N 1 0 392.467 1.522 20 50 GDGDRO CC(C)C[C@H]1CCCCC[N@@H+]1CC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000824245300 607923302 /nfs/dbraw/zinc/92/33/02/607923302.db2.gz XNVXBQULEPXHLU-QGZVFWFLSA-N 1 0 399.499 1.918 20 50 GDGDRO C[N@@H+]1CC[C@H](NC(=O)NNc2cccc(-c3nn[nH]n3)c2)[C@@H]1c1ccccc1 ZINC000826028868 607995582 /nfs/dbraw/zinc/99/55/82/607995582.db2.gz JVECXJKXXJJUSP-IRXDYDNUSA-N 1 0 378.440 1.938 20 50 GDGDRO CC(=NNC(=O)c1cccc(-c2nn[nH]n2)c1)c1ccc(OCC[NH+](C)C)cc1 ZINC000735446663 944652886 /nfs/dbraw/zinc/65/28/86/944652886.db2.gz CXWQJQYKJLZWGJ-UHFFFAOYSA-N 1 0 393.451 1.961 20 50 GDGDRO CCC[NH+](CCC)CCCNC(=O)NNC(=O)c1ccc(-c2nn[nH]n2)cc1 ZINC000736473872 944831228 /nfs/dbraw/zinc/83/12/28/944831228.db2.gz UNAHZGBANDTABV-UHFFFAOYSA-N 1 0 388.476 1.323 20 50 GDGDRO CC[NH+](CC)C[C@@H]1CCN(C(=O)C(C#N)=Cc2cc(-c3nn[nH]n3)n(C)c2C)C1 ZINC000821181663 945649077 /nfs/dbraw/zinc/64/90/77/945649077.db2.gz NZNSRYOBJZOXNO-ZUZCKIMGSA-N 1 0 396.499 1.611 20 50 GDGDRO Cc1c(C=C(C#N)C(=O)N[C@@H]2C[C@H](C)[N@@H+](C3CC3)C2)cc(-c2nn[nH]n2)n1C ZINC000822028509 945943810 /nfs/dbraw/zinc/94/38/10/945943810.db2.gz OSAVLCBHIIDIRT-VOGIRGTESA-N 1 0 380.456 1.162 20 50 GDGDRO O=C(C[N@@H+]1CCC[C@@]2(CC=CCC2)C1)NNC(=O)c1ccc(-c2nn[nH]n2)cc1 ZINC000822997426 946255977 /nfs/dbraw/zinc/25/59/77/946255977.db2.gz QQZOPQGOKAQNCR-FQEVSTJZSA-N 1 0 395.467 1.450 20 50 GDGDRO CC[NH+]1CCN(c2ccc(C(=O)NNc3ccc(-c4nn[nH]n4)cc3)cc2)CC1 ZINC000825465598 607350171 /nfs/dbraw/zinc/35/01/71/607350171.db2.gz NXVSYFFSFGEBRW-UHFFFAOYSA-N 1 0 392.467 1.766 20 50 GDGDRO CC(C)([NH2+]CC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1)c1ccc(F)cc1 ZINC000824167756 607924979 /nfs/dbraw/zinc/92/49/79/607924979.db2.gz UDZAXBHNOZTDKB-UHFFFAOYSA-N 1 0 397.414 1.292 20 50 GDGDRO CC(=NNC(=O)[C@H](C)C[N@H+]1C[C@@H](C)O[C@@H](C)C1)c1ccc(-c2nn[nH]n2)s1 ZINC000823947987 608094156 /nfs/dbraw/zinc/09/41/56/608094156.db2.gz ALCIQLXHXOOYDX-UTUOFQBUSA-N 1 0 391.501 1.514 20 50 GDGDRO Cc1ccccc1CC(=O)NNC(=O)C[NH2+][C@H](C)c1cccc(-c2nn[nH]n2)c1 ZINC000826306538 608490043 /nfs/dbraw/zinc/49/00/43/608490043.db2.gz CGYHGICQAZSILO-CQSZACIVSA-N 1 0 393.451 1.216 20 50 GDGDRO CCOC(=O)C(C#N)=CNc1c(-c2nn[nH]n2)c(C)c(C)n1CCC[NH+](C)C ZINC000736585972 944848731 /nfs/dbraw/zinc/84/87/31/944848731.db2.gz KUCZMLATMLAKHR-SDNWHVSQSA-N 1 0 386.460 1.619 20 50 GDGDRO COc1ccc(C=NNC(=O)[C@@H](C)C[NH+]2CCC(C)CC2)cc1-c1nn[nH]n1 ZINC000737080494 944950249 /nfs/dbraw/zinc/95/02/49/944950249.db2.gz BSYRGCKWOPERNO-AWEZNQCLSA-N 1 0 385.472 1.693 20 50 GDGDRO Cc1c(C=C(C#N)C(=O)N(C)[C@@H]2CC[N@@H+](C3CC3)C2)cc(-c2nn[nH]n2)n1C ZINC000737213441 945003629 /nfs/dbraw/zinc/00/36/29/945003629.db2.gz SQVTWONFOKMPGN-WPMUKRGUSA-N 1 0 380.456 1.116 20 50 GDGDRO CC[C@@H](C)[C@H]1CCCC[N@@H+]1CC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000825061430 607923696 /nfs/dbraw/zinc/92/36/96/607923696.db2.gz XGXGNVUSOUBYBJ-CZUORRHYSA-N 1 0 385.472 1.528 20 50 GDGDRO CC[C@@H]([NH2+]CC(=O)NNC(=O)c1ccc(-c2nn[nH]n2)cc1)c1ccccc1 ZINC000825141307 608430601 /nfs/dbraw/zinc/43/06/01/608430601.db2.gz NPPALLKCDMBPAQ-MRXNPFEDSA-N 1 0 379.424 1.369 20 50 GDGDRO C[C@@H]([NH2+]CC(=O)NNC(=O)c1ccc(F)cc1)c1cccc(-c2nn[nH]n2)c1 ZINC000824564899 608481952 /nfs/dbraw/zinc/48/19/52/608481952.db2.gz YAXBUWIFKJRDOK-LLVKDONJSA-N 1 0 383.387 1.118 20 50 GDGDRO O=C(CCl)Nc1ccc(N2CC[N@@H+]3C[C@H](Oc4cncnc4)C[C@H]3C2)nc1 ZINC001164742841 720798142 /nfs/dbraw/zinc/79/81/42/720798142.db2.gz FFAQWEFFGNEUSY-LSDHHAIUSA-N 1 0 388.859 1.391 20 50 GDGDRO C[C@@H](Oc1ccc(-c2nn[nH]n2)cc1)C(=O)NNc1cc[nH+]c2ccccc12 ZINC000736170783 944753523 /nfs/dbraw/zinc/75/35/23/944753523.db2.gz WVXYJKXOZXIDHX-GFCCVEGCSA-N 1 0 375.392 1.747 20 50 GDGDRO C[NH+](C)CCOc1ccc(C=NNC(=O)c2cccc(-c3nn[nH]n3)c2)cc1 ZINC000736768691 944886025 /nfs/dbraw/zinc/88/60/25/944886025.db2.gz HTMJFXSGDKYYGC-UHFFFAOYSA-N 1 0 379.424 1.571 20 50 GDGDRO COc1ccc(C=NNC(=O)[C@H](C)C[NH+]2CCC(C)CC2)cc1-c1nn[nH]n1 ZINC000737080495 944950867 /nfs/dbraw/zinc/95/08/67/944950867.db2.gz BSYRGCKWOPERNO-CQSZACIVSA-N 1 0 385.472 1.693 20 50 GDGDRO Cc1c(C=C(C#N)C(=O)N2CC[C@@H]([NH+]3CCCC3)C2)cc(-c2nn[nH]n2)n1C ZINC000737211282 944985356 /nfs/dbraw/zinc/98/53/56/944985356.db2.gz BOAYYBZQHIRXHJ-HTRKUNOGSA-N 1 0 380.456 1.117 20 50 GDGDRO Cc1c(C=C(C#N)C(=O)NC[C@H]2CC[N@@H+](C3CC3)C2)cc(-c2nn[nH]n2)n1C ZINC000737211786 944988520 /nfs/dbraw/zinc/98/85/20/944988520.db2.gz FXLONUHHEGVGHD-BKNIFWKGSA-N 1 0 380.456 1.021 20 50 GDGDRO CCC1CCC([N@H+](C)CC(=O)NNC(=O)c2cccc(-c3nn[nH]n3)c2)CC1 ZINC000825192814 947112011 /nfs/dbraw/zinc/11/20/11/947112011.db2.gz IZNRKNOYKVWHKT-UHFFFAOYSA-N 1 0 385.472 1.528 20 50 GDGDRO CC(C)CC[N@H+](CC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1)C1CCCC1 ZINC000824248781 607921019 /nfs/dbraw/zinc/92/10/19/607921019.db2.gz BOUATKYYKRMPTJ-UHFFFAOYSA-N 1 0 399.499 1.918 20 50 GDGDRO CC[C@H]([NH2+]CC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1)c1ccccc1 ZINC000825140023 608430322 /nfs/dbraw/zinc/43/03/22/608430322.db2.gz IVAVVKOMMYTVOA-INIZCTEOSA-N 1 0 379.424 1.369 20 50 GDGDRO Cc1cccc([C@@H](C)[NH2+]CC(=O)NNC(=O)c2cccc(-c3nn[nH]n3)c2)c1C ZINC000826296218 608533825 /nfs/dbraw/zinc/53/38/25/608533825.db2.gz NLTGIPHKZSOBHK-CQSZACIVSA-N 1 0 393.451 1.595 20 50 GDGDRO O=C(CCl)Nc1cccnc1N1CC[N@@H+]2C[C@H](Oc3cncnc3)C[C@@H]2C1 ZINC001164745903 720753839 /nfs/dbraw/zinc/75/38/39/720753839.db2.gz WGJLMJFAQYIANT-ZIAGYGMSSA-N 1 0 388.859 1.391 20 50 GDGDRO CCOC(=O)C(C#N)=CNc1c(-c2nn[nH]n2)c(C)c(C)n1CCC[NH+](C)C ZINC000736585970 944848191 /nfs/dbraw/zinc/84/81/91/944848191.db2.gz KUCZMLATMLAKHR-KAMYIIQDSA-N 1 0 386.460 1.619 20 50 GDGDRO Cc1c(C=C(C#N)C(=O)N2CCC(CC[NH+](C)C)CC2)cc(-c2nn[nH]n2)n1C ZINC000737213679 945006127 /nfs/dbraw/zinc/00/61/27/945006127.db2.gz VPLDDPAQPPKHTO-GZTJUZNOSA-N 1 0 396.499 1.611 20 50 GDGDRO Cc1c(C=C(C#N)C(=O)N[C@@H]2CC[N@H+](CC3CC3)C2)cc(-c2nn[nH]n2)n1C ZINC000737213904 945011765 /nfs/dbraw/zinc/01/17/65/945011765.db2.gz YNYSBGQJQFKLKF-UBYXTUIOSA-N 1 0 380.456 1.021 20 50 GDGDRO C[C@@H](C[N@H+]1C[C@@H](C)O[C@@H](C)C1)C(=O)NN=Cc1cc(-c2nn[nH]n2)cs1 ZINC000820752679 945551997 /nfs/dbraw/zinc/55/19/97/945551997.db2.gz PPHJUDVYNYHRTI-SDDRHHMPSA-N 1 0 377.474 1.124 20 50 GDGDRO CCC[C@H](C)[C@@H]1CCC[N@@H+]1CC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000825233132 947128467 /nfs/dbraw/zinc/12/84/67/947128467.db2.gz NMLCQPIKNJNFJC-BBRMVZONSA-N 1 0 385.472 1.528 20 50 GDGDRO CCCCC[C@@H]1CCC[N@@H+]1CC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000825266709 947135568 /nfs/dbraw/zinc/13/55/68/947135568.db2.gz GQCWPUSIOUEWKK-MRXNPFEDSA-N 1 0 385.472 1.672 20 50 GDGDRO CCO/C=C(/C#N)C(=O)N1CCC[N@H+](Cc2ccc(-c3nn[nH]n3)cc2)CC1 ZINC000825582560 607526180 /nfs/dbraw/zinc/52/61/80/607526180.db2.gz LEXMFURSRDDQOT-VKAVYKQESA-N 1 0 381.440 1.345 20 50 GDGDRO O=C(C[N@@H+]1CCC[C@@H]1C1CCCC1)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000826410284 607921904 /nfs/dbraw/zinc/92/19/04/607921904.db2.gz IZRGLQRXTTYVLQ-MRXNPFEDSA-N 1 0 383.456 1.282 20 50 GDGDRO CC(C)(C)[C@@H]1CCCC[C@H]1[NH2+]CC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000824078639 607924931 /nfs/dbraw/zinc/92/49/31/607924931.db2.gz JLCGSASFDLPZFV-HZPDHXFCSA-N 1 0 399.499 1.822 20 50 GDGDRO Cc1ccc(C(=O)NNC(=O)C[NH2+][C@@H](C)c2cccc(-c3nn[nH]n3)c2)cc1 ZINC000826281670 608485415 /nfs/dbraw/zinc/48/54/15/608485415.db2.gz DXGBNTCJFHRKPN-ZDUSSCGKSA-N 1 0 379.424 1.287 20 50 GDGDRO Cn1cc(C[N@@H+]2CC[C@@H]3CN(c4ncccc4NC(=O)CCl)C[C@@H]3C2)cn1 ZINC001164761171 721190906 /nfs/dbraw/zinc/19/09/06/721190906.db2.gz ADCIGCNPAXMHSJ-CVEARBPZSA-N 1 0 388.903 1.951 20 50 GDGDRO C=CC[NH+]1CCC(NC(=O)C(C#N)=Cc2cc(-c3nn[nH]n3)n(C)c2C)CC1 ZINC000735426082 944649702 /nfs/dbraw/zinc/64/97/02/944649702.db2.gz KCFWRHDFFPTXMS-GDNBJRDFSA-N 1 0 380.456 1.187 20 50 GDGDRO CC[C@H]1CCCC[N@@H+]1CCNC(=O)C(C#N)=Cc1cc(-c2nn[nH]n2)n(C)c1C ZINC000736400183 944816175 /nfs/dbraw/zinc/81/61/75/944816175.db2.gz MVKVCYBMFSPLRA-YTBHAWNYSA-N 1 0 396.499 1.801 20 50 GDGDRO CC[C@@H]1CCCC[N@@H+]1CCNC(=O)C(C#N)=Cc1cc(-c2nn[nH]n2)n(C)c1C ZINC000736400185 944816336 /nfs/dbraw/zinc/81/63/36/944816336.db2.gz MVKVCYBMFSPLRA-ZFOVBUMHSA-N 1 0 396.499 1.801 20 50 GDGDRO C[NH+](C)CC[C@@H](NC(=O)NNC(=O)c1ccc(-c2nn[nH]n2)cc1)C(C)(C)C ZINC000736758288 944883014 /nfs/dbraw/zinc/88/30/14/944883014.db2.gz DYPDFWCHEPGFRV-CQSZACIVSA-N 1 0 388.476 1.177 20 50 GDGDRO Cc1c(C=C(C#N)C(=O)N[C@H]2CC[N@H+](CC3CC3)C2)cc(-c2nn[nH]n2)n1C ZINC000737213902 945010425 /nfs/dbraw/zinc/01/04/25/945010425.db2.gz YNYSBGQJQFKLKF-NHKNYXOTSA-N 1 0 380.456 1.021 20 50 GDGDRO Cc1c(C=C(C#N)C(=O)N[C@H](C)C(C)(C)C[NH+](C)C)cc(-c2nn[nH]n2)n1C ZINC000822029484 945956934 /nfs/dbraw/zinc/95/69/34/945956934.db2.gz ZTDDFAUNYLAFAV-MGMWDDNKSA-N 1 0 384.488 1.513 20 50 GDGDRO CCC[C@H]1[C@H](C)CCC[N@@H+]1CC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000825254785 607925329 /nfs/dbraw/zinc/92/53/29/607925329.db2.gz USUKEKYYWADOEJ-CJNGLKHVSA-N 1 0 385.472 1.528 20 50 GDGDRO Cc1ccc([C@@H](C)[NH2+]CC(=O)NNC(=O)c2cccc(-c3nn[nH]n3)c2)cc1 ZINC000826283473 608431207 /nfs/dbraw/zinc/43/12/07/608431207.db2.gz RSRVZLFJRBGECV-CYBMUJFWSA-N 1 0 379.424 1.287 20 50 GDGDRO CC(C)N(C)Cc1nn(-c2ncccc2NC(=O)CCl)c2c1CC[NH2+]C2 ZINC001164680230 719636183 /nfs/dbraw/zinc/63/61/83/719636183.db2.gz SQRMRTXKBCKKMM-UHFFFAOYSA-N 1 0 376.892 1.931 20 50 GDGDRO Cc1c(C=C(C#N)C(=O)N(C)[C@H]2CC[N@@H+](C3CC3)C2)cc(-c2nn[nH]n2)n1C ZINC000737213439 945001056 /nfs/dbraw/zinc/00/10/56/945001056.db2.gz SQVTWONFOKMPGN-SBNBMVPLSA-N 1 0 380.456 1.116 20 50 GDGDRO Cc1c(C=C(C#N)C(=O)N(C)CC2CC[NH+](C)CC2)cc(-c2nn[nH]n2)n1C ZINC000737213517 945004449 /nfs/dbraw/zinc/00/44/49/945004449.db2.gz UTYYCOVMAKAWRG-CXUHLZMHSA-N 1 0 382.472 1.221 20 50 GDGDRO Cc1c(C=C(C#N)C(=O)N2CC[C@H]3CC[C@@H](C2)[N@@H+]3C)cc(-c2nn[nH]n2)n1C ZINC000822029234 945950966 /nfs/dbraw/zinc/95/09/66/945950966.db2.gz WMQHXQKIBVZUON-HVJILKDESA-N 1 0 380.456 1.116 20 50 GDGDRO O=C(NNC(=O)c1cccc(-c2nn[nH]n2)c1)NC1CC[NH+](C2CCCC2)CC1 ZINC000823277405 946402521 /nfs/dbraw/zinc/40/25/21/946402521.db2.gz LYMGLRAHZBDPOG-UHFFFAOYSA-N 1 0 398.471 1.218 20 50 GDGDRO Cc1ccc([C@@H](C)[NH2+]CC(=O)NNC(=O)c2ccc(-c3nn[nH]n3)cc2)c(C)c1 ZINC000826282861 608436584 /nfs/dbraw/zinc/43/65/84/608436584.db2.gz DMHXZRDFIILCQS-CQSZACIVSA-N 1 0 393.451 1.595 20 50 GDGDRO C[N+](C)(C)CC(=O)NN/C=C1/C=CC(Cl)=C(I)C1=O ZINC000794457140 717189984 /nfs/dbraw/zinc/18/99/84/717189984.db2.gz OJLHZBMTGMMTSP-UHFFFAOYSA-O 1 0 396.636 1.222 20 50 GDGDRO CCOCCC[N@@H+]1CCC(=NNC(=O)c2cccc(-c3nn[nH]n3)c2)[C@@H](C)C1 ZINC000736615298 944856518 /nfs/dbraw/zinc/85/65/18/944856518.db2.gz LFVUKMVBKXJCCO-AWEZNQCLSA-N 1 0 385.472 1.721 20 50 GDGDRO CCc1ccc([C@H](C)[NH2+]CC(=O)NNC(=O)c2ccc(-c3nn[nH]n3)cc2)cc1 ZINC000821483171 945708014 /nfs/dbraw/zinc/70/80/14/945708014.db2.gz ZPFONHIJZWOOCI-ZDUSSCGKSA-N 1 0 393.451 1.541 20 50 GDGDRO C[N@H+](CCC1CCCCC1)CC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000821599222 945735205 /nfs/dbraw/zinc/73/52/05/945735205.db2.gz 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20 50 GDGDRO Cc1ccccc1[C@@H](C)[NH2+]CC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000826305764 608424071 /nfs/dbraw/zinc/42/40/71/608424071.db2.gz HXUWCZDIWKPBRL-CYBMUJFWSA-N 1 0 379.424 1.287 20 50 GDGDRO O=C(CCl)Nc1cccnc1N1CC[N@@H+]2C[C@H](Oc3cncnc3)C[C@H]2C1 ZINC001164745901 720754615 /nfs/dbraw/zinc/75/46/15/720754615.db2.gz WGJLMJFAQYIANT-UONOGXRCSA-N 1 0 388.859 1.391 20 50 GDGDRO CCOCCC[N@@H+]1CCC(=NNC(=O)c2ccc(-c3nn[nH]n3)cc2)[C@H](C)C1 ZINC000736617469 944856106 /nfs/dbraw/zinc/85/61/06/944856106.db2.gz YGADLBYRWFUYDD-CQSZACIVSA-N 1 0 385.472 1.721 20 50 GDGDRO COc1ccc(C=NNC(=O)[C@@H](C)C[NH+]2CCCCCC2)cc1-c1nn[nH]n1 ZINC000737080920 944950553 /nfs/dbraw/zinc/95/05/53/944950553.db2.gz IRETXTVIFJGHNF-AWEZNQCLSA-N 1 0 385.472 1.838 20 50 GDGDRO C[C@@H](C[NH+]1CCCCC1)C(=O)NN=Cc1c[nH]c2ccc(-c3nn[nH]n3)cc12 ZINC000820254793 945399598 /nfs/dbraw/zinc/39/95/98/945399598.db2.gz XGEFKDSNNBRWTG-ZDUSSCGKSA-N 1 0 380.456 1.920 20 50 GDGDRO 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ZINC000826449855 609172688 /nfs/dbraw/zinc/17/26/88/609172688.db2.gz MICMDTGVVLIDGA-UHFFFAOYSA-N 1 0 377.364 1.613 20 50 GDGDRO O=C(NNc1cccc(-c2nn[nH]n2)c1)NC1CC[NH+](C[C@H]2CCCO2)CC1 ZINC000738136237 945230282 /nfs/dbraw/zinc/23/02/82/945230282.db2.gz CKZVXWRLFAVVFZ-MRXNPFEDSA-N 1 0 386.460 1.136 20 50 GDGDRO CCOCCC[N@@H+]1CCC(=NNC(=O)c2cccc(-c3nn[nH]n3)c2)[C@H](C)C1 ZINC000736615299 944855694 /nfs/dbraw/zinc/85/56/94/944855694.db2.gz LFVUKMVBKXJCCO-CQSZACIVSA-N 1 0 385.472 1.721 20 50 GDGDRO Cc1c(C=C(C#N)C(=O)NC[C@H]2CC[N@@H+](C3CC3)C2)cc(-c2nn[nH]n2)n1C ZINC000737211793 944989639 /nfs/dbraw/zinc/98/96/39/944989639.db2.gz FXLONUHHEGVGHD-QVYJARAXSA-N 1 0 380.456 1.021 20 50 GDGDRO Cc1c(C=C(C#N)C(=O)N[C@@H]2C[C@H](C)[N@@H+](C3CC3)C2)cc(-c2nn[nH]n2)n1C ZINC000822028504 945945086 /nfs/dbraw/zinc/94/50/86/945945086.db2.gz OSAVLCBHIIDIRT-FXKDLWHLSA-N 1 0 380.456 1.162 20 50 GDGDRO CC(C)(C)[C@H]1CCCC[C@H]1[NH2+]CC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000824078642 607924625 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C[C@@H]1C[C@@H]2CCCC[C@H]2[N@@H+]1CC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000824898427 607923127 /nfs/dbraw/zinc/92/31/27/607923127.db2.gz FLFSITMVQJKPMB-DVOMOZLQSA-N 1 0 383.456 1.281 20 50 GDGDRO Cc1ccc([C@@H](C)[NH2+]CC(=O)NNC(=O)c2ccc(-c3nn[nH]n3)cc2)cc1C ZINC000826283274 608443083 /nfs/dbraw/zinc/44/30/83/608443083.db2.gz NUDLYEKTYIPWJP-CQSZACIVSA-N 1 0 393.451 1.595 20 50 GDGDRO Cc1ccccc1CC(=O)NNC(=O)C[NH2+][C@@H](C)c1cccc(-c2nn[nH]n2)c1 ZINC000826306537 608490076 /nfs/dbraw/zinc/49/00/76/608490076.db2.gz CGYHGICQAZSILO-AWEZNQCLSA-N 1 0 393.451 1.216 20 50 GDGDRO C[C@@H]1CCC[C@H](C)[N@H+]1CCNC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000736252643 944779942 /nfs/dbraw/zinc/77/99/42/944779942.db2.gz QVWQXJCKUAXONI-BETUJISGSA-N 1 0 386.460 1.074 20 50 GDGDRO Cc1c(C=C(C#N)C(=O)N2CCC[C@@H]([NH+]3CCCC3)C2)cc(-c2nn[nH]n2)n1C ZINC000737213655 945006626 /nfs/dbraw/zinc/00/66/26/945006626.db2.gz VKDGNFQTOUSZQH-BRVCPTFNSA-N 1 0 394.483 1.507 20 50 GDGDRO C[C@@H]([NH2+]CC(=O)NNC(=O)c1ccccc1Cl)c1cccc(-c2nn[nH]n2)c1 ZINC000824563689 608489458 /nfs/dbraw/zinc/48/94/58/608489458.db2.gz PMAYJERXKVSDHU-LLVKDONJSA-N 1 0 399.842 1.632 20 50 GDGDRO CC[C@@](C)([NH2+]CC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1)c1ccccc1 ZINC000825045168 608510956 /nfs/dbraw/zinc/51/09/56/608510956.db2.gz XWMFTGYKIHBGEE-HXUWFJFHSA-N 1 0 393.451 1.543 20 50 GDGDRO CC(C)C[C@@H]1CCC[N@H+](CC(=O)NNC(=O)c2cccc(-c3nn[nH]n3)c2)C1 ZINC000820069182 945343567 /nfs/dbraw/zinc/34/35/67/945343567.db2.gz XDFCAEYQQOMRKM-AWEZNQCLSA-N 1 0 385.472 1.386 20 50 GDGDRO Cc1c(C=C(C#N)C(=O)N(C)C[C@H]2CCC[N@H+](C)C2)cc(-c2nn[nH]n2)n1C ZINC000737212115 944991321 /nfs/dbraw/zinc/99/13/21/944991321.db2.gz HTACHXLCFKJBOS-XTIFCCNPSA-N 1 0 382.472 1.221 20 50 GDGDRO Cc1c(C=C(C#N)C(=O)N(C)[C@@H]2CC[N@H+](C)[C@@H](C)C2)cc(-c2nn[nH]n2)n1C ZINC000737212407 944992708 /nfs/dbraw/zinc/99/27/08/944992708.db2.gz IXUVVLUXLJCHPB-AQTGPJPDSA-N 1 0 382.472 1.362 20 50 GDGDRO 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ZINC000826028869 607995606 /nfs/dbraw/zinc/99/56/06/607995606.db2.gz JVECXJKXXJJUSP-SJORKVTESA-N 1 0 378.440 1.938 20 50 GDGDRO CC(C)([NH2+]CC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1)c1cccc(F)c1 ZINC000824165960 608534990 /nfs/dbraw/zinc/53/49/90/608534990.db2.gz CZZZMAGWDLWZDF-UHFFFAOYSA-N 1 0 397.414 1.292 20 50 GDGDRO Cc1cc([C@H](C)[NH2+]CC(=O)NNC(=O)c2ccc(-c3nn[nH]n3)cc2)ccc1F ZINC000826261555 608553967 /nfs/dbraw/zinc/55/39/67/608553967.db2.gz JPCBJZVDNFDHDJ-LBPRGKRZSA-N 1 0 397.414 1.426 20 50 GDGDRO Cc1cc([C@H](C)[NH2+]CC(=O)NNC(=O)c2cccc(-c3nn[nH]n3)c2)ccc1F ZINC000826261455 608554091 /nfs/dbraw/zinc/55/40/91/608554091.db2.gz GDLFUNMHADJAGZ-LBPRGKRZSA-N 1 0 397.414 1.426 20 50 GDGDRO O=C(CCl)Nc1cccnc1N1CC[N@@H+]2C[C@@H](Oc3cncnc3)C[C@H]2C1 ZINC001164745898 720754414 /nfs/dbraw/zinc/75/44/14/720754414.db2.gz WGJLMJFAQYIANT-KBPBESRZSA-N 1 0 388.859 1.391 20 50 GDGDRO CC(C)(C)[C@H]1CCC[N@H+](CC(=O)NNC(=O)c2ccc(-c3nn[nH]n3)cc2)CC1 ZINC000819907029 945311824 /nfs/dbraw/zinc/31/18/24/945311824.db2.gz LBUAJCUMZWBPRO-INIZCTEOSA-N 1 0 399.499 1.776 20 50 GDGDRO C[NH+](C)[C@H](CNC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1)c1ccccc1 ZINC000736758417 944883913 /nfs/dbraw/zinc/88/39/13/944883913.db2.gz HLRGLCJWUOPMFK-MRXNPFEDSA-N 1 0 394.439 1.114 20 50 GDGDRO C[C@@H](C[N@H+]1C[C@@H](C)O[C@@H](C)C1)C(=O)NN=Cc1ccc(-c2nn[nH]n2)cc1F ZINC000820750687 945544138 /nfs/dbraw/zinc/54/41/38/945544138.db2.gz CNJJHTGYWHFIKM-RWMBFGLXSA-N 1 0 389.435 1.201 20 50 GDGDRO O=C(C[N@@H+]1CCC2(C1)CCCCC2)NNC(=O)c1ccc(-c2nn[nH]n2)cc1 ZINC000822996499 946253418 /nfs/dbraw/zinc/25/34/18/946253418.db2.gz FNQFJACZBDCKIC-UHFFFAOYSA-N 1 0 383.456 1.284 20 50 GDGDRO CCC[C@@H](C)[C@H]1CCC[N@@H+]1CC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000825233136 947127725 /nfs/dbraw/zinc/12/77/25/947127725.db2.gz NMLCQPIKNJNFJC-CZUORRHYSA-N 1 0 385.472 1.528 20 50 GDGDRO CC[C@H]([NH2+]CC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1)c1ccc(C)cc1 ZINC000825142875 608426281 /nfs/dbraw/zinc/42/62/81/608426281.db2.gz SUNRPFXHRMOAHK-KRWDZBQOSA-N 1 0 393.451 1.677 20 50 GDGDRO Cc1ccc([C@@H](C)[NH2+]CC(=O)NNC(=O)c2cccc(-c3nn[nH]n3)c2)c(C)c1 ZINC000826283050 608436954 /nfs/dbraw/zinc/43/69/54/608436954.db2.gz JERDDWWSVCSAQS-CQSZACIVSA-N 1 0 393.451 1.595 20 50 GDGDRO COCC[N@@H+]1CCO[C@H]2CN(c3ncccc3NC(=O)CCl)CC[C@H]2C1 ZINC001164861814 720873030 /nfs/dbraw/zinc/87/30/30/720873030.db2.gz QHJHITXAUBATLH-HOCLYGCPSA-N 1 0 382.892 1.432 20 50 GDGDRO CC(C)OCC[NH+]1CCC(NC(=O)NNc2cccc(-c3nn[nH]n3)c2)CC1 ZINC000820145570 945364452 /nfs/dbraw/zinc/36/44/52/945364452.db2.gz AMDFXFYRKVSPEW-UHFFFAOYSA-N 1 0 388.476 1.382 20 50 GDGDRO CC(C)CC[C@H]1CCC[N@@H+]1CC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000824243649 946631004 /nfs/dbraw/zinc/63/10/04/946631004.db2.gz KZUHYQPUMTUMQS-MRXNPFEDSA-N 1 0 385.472 1.528 20 50 GDGDRO C[N@H+](CC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1)C1CCCCCCC1 ZINC000825892353 607922628 /nfs/dbraw/zinc/92/26/28/607922628.db2.gz LDKUEURMLBFYBZ-UHFFFAOYSA-N 1 0 385.472 1.672 20 50 GDGDRO Cc1cc([C@@H](C)[NH2+]CC(=O)NNC(=O)c2cccc(-c3nn[nH]n3)c2)ccc1F ZINC000826261454 608554019 /nfs/dbraw/zinc/55/40/19/608554019.db2.gz GDLFUNMHADJAGZ-GFCCVEGCSA-N 1 0 397.414 1.426 20 50 GDGDRO CC[NH+](CC)CCC(=O)NN=Cc1cn(C)nc1-c1ccc(-c2nn[nH]n2)cc1 ZINC000825412063 609304076 /nfs/dbraw/zinc/30/40/76/609304076.db2.gz IZMGUHRILKIKCG-UHFFFAOYSA-N 1 0 395.471 1.449 20 50 GDGDRO CC(C)[C@H]1CCC[N@H+](CC(=O)NNC(=O)c2cccc(-c3nn[nH]n3)c2)CC1 ZINC000820039144 945337750 /nfs/dbraw/zinc/33/77/50/945337750.db2.gz WEGGYHZKKSJKNE-AWEZNQCLSA-N 1 0 385.472 1.386 20 50 GDGDRO Cc1c(C=C(C#N)C(=O)N2CCC(C[NH+](C)C)CC2)cc(-c2nn[nH]n2)n1C ZINC000737212923 944997193 /nfs/dbraw/zinc/99/71/93/944997193.db2.gz NUMWQJMHURUVHK-SXGWCWSVSA-N 1 0 382.472 1.221 20 50 GDGDRO O=C(CC[NH+]1CCN(c2ccccc2)CC1)NN=Cc1ccc(-c2nn[nH]n2)o1 ZINC000822968958 946241362 /nfs/dbraw/zinc/24/13/62/946241362.db2.gz FSGYNSYHJWAAMV-UHFFFAOYSA-N 1 0 394.439 1.122 20 50 GDGDRO C[C@@H]1C[N@H+](CC(=O)NNC(=O)c2cccc(-c3nn[nH]n3)c2)[C@H]2CCCC[C@@H]12 ZINC000824984005 947023518 /nfs/dbraw/zinc/02/35/18/947023518.db2.gz FWIOPRQWYIGVDX-KCXAZCMYSA-N 1 0 383.456 1.138 20 50 GDGDRO CCC[C@@H]([NH2+]CC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1)C1CCCCC1 ZINC000825242168 947131597 /nfs/dbraw/zinc/13/15/97/947131597.db2.gz KAQAUPATAOEAKK-QGZVFWFLSA-N 1 0 399.499 1.966 20 50 GDGDRO Cc1c(C=C(C#N)C(=O)NC[C@H]2CCC[N@H+]2CC(C)C)cc(-c2nn[nH]n2)n1C ZINC000826235584 607773755 /nfs/dbraw/zinc/77/37/55/607773755.db2.gz MOICTPUQIXZAEV-QOTSWMAJSA-N 1 0 396.499 1.657 20 50 GDGDRO O=C(C[N@@H+]1CCC[C@H]1C1CCCC1)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000826410283 607921855 /nfs/dbraw/zinc/92/18/55/607921855.db2.gz IZRGLQRXTTYVLQ-INIZCTEOSA-N 1 0 383.456 1.282 20 50 GDGDRO CC[C@@H](C)[C@H](C)[N@H+](CC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1)C1CC1 ZINC000825061068 607922275 /nfs/dbraw/zinc/92/22/75/607922275.db2.gz WDUUZLXXQMWYHV-OLZOCXBDSA-N 1 0 385.472 1.527 20 50 GDGDRO C[C@@H]1CC[N@H+](CC(=O)NNC(=O)c2cccc(-c3nn[nH]n3)c2)CC12CCC2 ZINC000824953879 608211032 /nfs/dbraw/zinc/21/10/32/608211032.db2.gz HUTWZSZJQVMXAP-CYBMUJFWSA-N 1 0 383.456 1.140 20 50 GDGDRO C[NH+]1CCN(c2ccc(C=NNC(=O)c3ccc(-c4nn[nH]n4)cc3)cc2)CC1 ZINC000826038455 608217978 /nfs/dbraw/zinc/21/79/78/608217978.db2.gz PFQHQLZYQQDYJX-UHFFFAOYSA-N 1 0 390.451 1.382 20 50 GDGDRO CC[C@@H]([NH2+]CC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1)c1ccccc1 ZINC000825140024 608430577 /nfs/dbraw/zinc/43/05/77/608430577.db2.gz IVAVVKOMMYTVOA-MRXNPFEDSA-N 1 0 379.424 1.369 20 50 GDGDRO Cc1cc([C@@H](C)[NH2+]CC(=O)NNC(=O)c2ccc(-c3nn[nH]n3)cc2)ccc1F ZINC000826261554 608554303 /nfs/dbraw/zinc/55/43/03/608554303.db2.gz JPCBJZVDNFDHDJ-GFCCVEGCSA-N 1 0 397.414 1.426 20 50 GDGDRO COCC[N@@H+]1CCO[C@H]2CN(c3ccc(NC(=O)CCl)cn3)CC[C@H]2C1 ZINC001164862245 720885242 /nfs/dbraw/zinc/88/52/42/720885242.db2.gz RLZGGMPCHVPCHK-HOCLYGCPSA-N 1 0 382.892 1.432 20 50 GDGDRO Cc1c(C=C(C#N)C(=O)NC[C@@H]2CC[N@@H+](C3CC3)C2)cc(-c2nn[nH]n2)n1C ZINC000737211790 944989348 /nfs/dbraw/zinc/98/93/48/944989348.db2.gz FXLONUHHEGVGHD-FEZXJWFHSA-N 1 0 380.456 1.021 20 50 GDGDRO Cc1c(C=C(C#N)C(=O)N2CCC[C@@H]([NH+]3CCCC3)C2)cc(-c2nn[nH]n2)n1C ZINC000737213659 945005825 /nfs/dbraw/zinc/00/58/25/945005825.db2.gz VKDGNFQTOUSZQH-LPPOOGIUSA-N 1 0 394.483 1.507 20 50 GDGDRO CCc1ccc([C@H](C)[NH2+]CC(=O)NNC(=O)c2cccc(-c3nn[nH]n3)c2)cc1 ZINC000821481524 945707283 /nfs/dbraw/zinc/70/72/83/945707283.db2.gz KUTKFTDBJBZCLR-ZDUSSCGKSA-N 1 0 393.451 1.541 20 50 GDGDRO Cc1c(C=C(C#N)C(=O)N[C@@H](C)C(C)(C)C[NH+](C)C)cc(-c2nn[nH]n2)n1C ZINC000822029485 945956777 /nfs/dbraw/zinc/95/67/77/945956777.db2.gz ZTDDFAUNYLAFAV-PBTLCFMXSA-N 1 0 384.488 1.513 20 50 GDGDRO CCC[C@@H]1[C@@H](C)CCC[N@@H+]1CC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000825254787 607925221 /nfs/dbraw/zinc/92/52/21/607925221.db2.gz USUKEKYYWADOEJ-XJKSGUPXSA-N 1 0 385.472 1.528 20 50 GDGDRO O=C(NNc1cc[nH+]cc1)Nc1ncc(Cc2ccc(-c3nn[nH]n3)cc2)s1 ZINC000826449079 609283344 /nfs/dbraw/zinc/28/33/44/609283344.db2.gz AMCWNRZTOONOPS-UHFFFAOYSA-N 1 0 393.436 1.880 20 50 GDGDRO Cn1cc(C[N@@H+]2CC[C@@H]3CN(c4ccc(NC(=O)CCl)cn4)C[C@@H]3C2)cn1 ZINC001164759795 721229958 /nfs/dbraw/zinc/22/99/58/721229958.db2.gz BYEMDADXUKBZSX-CVEARBPZSA-N 1 0 388.903 1.951 20 50 GDGDRO CC[N@@H+]1CCCC[C@@H]1CNC(=O)C(C#N)=Cc1cc(-c2nn[nH]n2)n(C)c1C ZINC000736569346 944844115 /nfs/dbraw/zinc/84/41/15/944844115.db2.gz GMVYAASNKGSHGE-HTRKUNOGSA-N 1 0 382.472 1.411 20 50 GDGDRO C[NH+](C)CC[C@@H](NC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1)C(C)(C)C ZINC000736759861 944883877 /nfs/dbraw/zinc/88/38/77/944883877.db2.gz XXNCRODMXBRSHX-CQSZACIVSA-N 1 0 388.476 1.177 20 50 GDGDRO Cc1c(C=C(C#N)C(=O)N2CC[C@H]([NH+]3CCCCC3)C2)cc(-c2nn[nH]n2)n1C ZINC000737213643 945005378 /nfs/dbraw/zinc/00/53/78/945005378.db2.gz VITDNHRGRGBKGR-KGZWWPETSA-N 1 0 394.483 1.507 20 50 GDGDRO C[C@H](C[N@H+]1C[C@@H](C)O[C@@H](C)C1)C(=O)NN=Cc1ccc(-c2nn[nH]n2)cc1F ZINC000820750689 945543957 /nfs/dbraw/zinc/54/39/57/945543957.db2.gz CNJJHTGYWHFIKM-UPJWGTAASA-N 1 0 389.435 1.201 20 50 GDGDRO C[C@@H](C[NH+]1C[C@@H](C)O[C@H](C)C1)C(=O)NN=Cc1ccc(-c2nn[nH]n2)s1 ZINC000820753359 945553780 /nfs/dbraw/zinc/55/37/80/945553780.db2.gz YIJPXBREQSAFLB-QJPTWQEYSA-N 1 0 377.474 1.124 20 50 GDGDRO CC[NH+](CC)[C@H]1CCN(C(=O)C(C#N)=Cc2cc(-c3nn[nH]n3)n(C)c2C)C1 ZINC000821180789 945648864 /nfs/dbraw/zinc/64/88/64/945648864.db2.gz HEKMOARFVGBSNN-TYWAAFNRSA-N 1 0 382.472 1.363 20 50 GDGDRO Cc1c(C=C(C#N)C(=O)NC[C@@H]2CC[N@@H+](CC(C)C)C2)cc(-c2nn[nH]n2)n1C ZINC000822027035 945929835 /nfs/dbraw/zinc/92/98/35/945929835.db2.gz CPCZEEAQXOIQPX-NAPSYAPSSA-N 1 0 396.499 1.515 20 50 GDGDRO Cc1c(C=C(C#N)C(=O)N[C@@H]2C[N@H+](C(C)C)C[C@H]2C)cc(-c2nn[nH]n2)n1C ZINC000822029071 945952603 /nfs/dbraw/zinc/95/26/03/945952603.db2.gz VAKDBVJMPWUGGE-CCAQEMKWSA-N 1 0 382.472 1.266 20 50 GDGDRO C[C@@H]1CC[N@H+](CC(=O)NNC(=O)c2cccc(-c3nn[nH]n3)c2)[C@@H]2CCCC[C@H]12 ZINC000824954419 607920571 /nfs/dbraw/zinc/92/05/71/607920571.db2.gz JYAQPHZZGDHXTN-KBRIMQKVSA-N 1 0 397.483 1.528 20 50 GDGDRO Cc1c(C=C(C#N)C(=O)N(C)CC[C@H]2CCCC[N@@H+]2C)cc(-c2nn[nH]n2)n1C ZINC000737213062 944999326 /nfs/dbraw/zinc/99/93/26/944999326.db2.gz QGTGSVBHTBKTSS-ZFOVBUMHSA-N 1 0 396.499 1.753 20 50 GDGDRO Cc1c(C=C(C#N)C(=O)N[C@@H]2C[N@H+](C(C)C)C[C@H]2C)cc(-c2nn[nH]n2)n1C ZINC000822029074 945950922 /nfs/dbraw/zinc/95/09/22/945950922.db2.gz VAKDBVJMPWUGGE-VIZCOYGHSA-N 1 0 382.472 1.266 20 50 GDGDRO O=C(NNC(=O)[C@H]1CC[N@@H+](C2CCCCC2)C1)c1cccc(-c2nn[nH]n2)c1 ZINC000823273288 946379464 /nfs/dbraw/zinc/37/94/64/946379464.db2.gz JDPYFNCYJVJOEI-HNNXBMFYSA-N 1 0 383.456 1.282 20 50 GDGDRO O=C(C[NH2+][C@H](c1ccccc1)C1CC1)NNC(=O)c1ccc(-c2nn[nH]n2)cc1 ZINC000826412688 948251862 /nfs/dbraw/zinc/25/18/62/948251862.db2.gz ZCBIFUUIHRPRGY-GOSISDBHSA-N 1 0 391.435 1.369 20 50 GDGDRO C[C@@H]([NH2+]CC(=O)NNC(=O)c1ccccc1Cl)c1ccc(-c2nn[nH]n2)cc1 ZINC000824562583 608466598 /nfs/dbraw/zinc/46/65/98/608466598.db2.gz HKYYKYWTBRTMRR-LLVKDONJSA-N 1 0 399.842 1.632 20 50 GDGDRO O=C(CCl)Nc1cccnc1N1CC[N@@H+]2C[C@@H](Oc3cncnc3)C[C@@H]2C1 ZINC001164745900 720753415 /nfs/dbraw/zinc/75/34/15/720753415.db2.gz WGJLMJFAQYIANT-KGLIPLIRSA-N 1 0 388.859 1.391 20 50 GDGDRO O=C(CCl)Nc1ccc(N2CC[N@@H+]3C[C@H](Oc4cncnc4)C[C@@H]3C2)nc1 ZINC001164742838 720798234 /nfs/dbraw/zinc/79/82/34/720798234.db2.gz FFAQWEFFGNEUSY-HUUCEWRRSA-N 1 0 388.859 1.391 20 50 GDGDRO Cn1cc(C[N@@H+]2CC[C@H]3CN(c4ccc(NC(=O)CCl)cn4)C[C@H]3C2)cn1 ZINC001164759798 721229519 /nfs/dbraw/zinc/22/95/19/721229519.db2.gz BYEMDADXUKBZSX-JKSUJKDBSA-N 1 0 388.903 1.951 20 50 GDGDRO CN(C)C(=O)C[NH+]1CCC2(CCCN2c2ncccc2NC(=O)CCl)CC1 ZINC001165009678 721744542 /nfs/dbraw/zinc/74/45/42/721744542.db2.gz HUYZEBHVLGLSET-UHFFFAOYSA-N 1 0 393.919 1.782 20 50 GDGDRO O=C(NN=CC1(C[NH+]2CCOCC2)CCCCC1)c1cccc(-c2nn[nH]n2)c1 ZINC000823269769 946366200 /nfs/dbraw/zinc/36/62/00/946366200.db2.gz OPTMNBQBCWCFOC-UHFFFAOYSA-N 1 0 397.483 1.865 20 50 GDGDRO CC[C@H]([NH2+]CC(=O)NNC(=O)c1ccc(-c2nn[nH]n2)cc1)c1ccccc1 ZINC000825141303 608430483 /nfs/dbraw/zinc/43/04/83/608430483.db2.gz NPPALLKCDMBPAQ-INIZCTEOSA-N 1 0 379.424 1.369 20 50 GDGDRO C[C@H]([NH2+]CC(=O)NNC(=O)c1ccc(F)cc1)c1ccc(-c2nn[nH]n2)cc1 ZINC000824564150 608461033 /nfs/dbraw/zinc/46/10/33/608461033.db2.gz SOPSIIGAWJZDOO-NSHDSACASA-N 1 0 383.387 1.118 20 50 GDGDRO O=C(Cc1ccccn1)NN=C1CC[NH+](Cc2ccc(-c3nn[nH]n3)cc2)CC1 ZINC000737973137 945168161 /nfs/dbraw/zinc/16/81/61/945168161.db2.gz BMMPCUQNPDBAHW-UHFFFAOYSA-N 1 0 390.451 1.572 20 50 GDGDRO CC(C)(C)[C@@H]1CCC[N@H+](CC(=O)NNC(=O)c2cccc(-c3nn[nH]n3)c2)CC1 ZINC000819907925 945312316 /nfs/dbraw/zinc/31/23/16/945312316.db2.gz SYUNPJGAYVDWGC-MRXNPFEDSA-N 1 0 399.499 1.776 20 50 GDGDRO CC[C@@H]1CCCC[N@@H+]1CCNC(=O)NNC(=O)c1ccc(-c2nn[nH]n2)cc1 ZINC000736400651 944815759 /nfs/dbraw/zinc/81/57/59/944815759.db2.gz QKGPCOHBJXDIKL-OAHLLOKOSA-N 1 0 386.460 1.075 20 50 GDGDRO Cc1c(C=C(C#N)C(=O)N2CCC[N@@H+](C(C)C)CC2)cc(-c2nn[nH]n2)n1C ZINC000737213757 945008502 /nfs/dbraw/zinc/00/85/02/945008502.db2.gz WYSMTLQSAOBQBU-YBEGLDIGSA-N 1 0 382.472 1.363 20 50 GDGDRO CCCCC[C@H]1CCC[N@@H+]1CC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000825266706 947135987 /nfs/dbraw/zinc/13/59/87/947135987.db2.gz GQCWPUSIOUEWKK-INIZCTEOSA-N 1 0 385.472 1.672 20 50 GDGDRO Cc1ccccc1[C@H](C)[NH2+]CC(=O)NNC(=O)c1ccc(-c2nn[nH]n2)cc1 ZINC000826306376 608424075 /nfs/dbraw/zinc/42/40/75/608424075.db2.gz XLTKEZVXWZDOFD-ZDUSSCGKSA-N 1 0 379.424 1.287 20 50 GDGDRO C[C@@H]([NH2+]CC(=O)NNC(=O)c1cccc(Cl)c1)c1cccc(-c2nn[nH]n2)c1 ZINC000824564542 608493421 /nfs/dbraw/zinc/49/34/21/608493421.db2.gz VMZPDMIFKZHFQG-LLVKDONJSA-N 1 0 399.842 1.632 20 50 GDGDRO Cc1cccc(C(=O)NNC(=O)C[NH2+][C@@H](C)c2cccc(-c3nn[nH]n3)c2)c1 ZINC000826295858 608494034 /nfs/dbraw/zinc/49/40/34/608494034.db2.gz AYVOGZLSSPKYSE-ZDUSSCGKSA-N 1 0 379.424 1.287 20 50 GDGDRO CCC[NH+]1CCC(NC(=O)C(C#N)=Cc2cc(-c3nn[nH]n3)n(C)c2C)CC1 ZINC000736481757 944829988 /nfs/dbraw/zinc/82/99/88/944829988.db2.gz XXXHWLNXBFYQAV-XNTDXEJSSA-N 1 0 382.472 1.411 20 50 GDGDRO COC(=O)CCC[NH+]1CCC(=NNC(=O)c2ccc(-c3nn[nH]n3)cc2)CC1 ZINC000736913819 944912696 /nfs/dbraw/zinc/91/26/96/944912696.db2.gz WHUQHWXYXMXJPB-UHFFFAOYSA-N 1 0 385.428 1.002 20 50 GDGDRO C[C@H](C[NH+]1C[C@@H](C)O[C@H](C)C1)C(=O)NN=Cc1ccc(-c2nn[nH]n2)cc1F ZINC000820750686 945544015 /nfs/dbraw/zinc/54/40/15/945544015.db2.gz CNJJHTGYWHFIKM-JHJVBQTASA-N 1 0 389.435 1.201 20 50 GDGDRO CC[N@@H+]1CCC[C@@H]1CN(C)C(=O)C(C#N)=Cc1cc(-c2nn[nH]n2)n(C)c1C ZINC000821254485 945658779 /nfs/dbraw/zinc/65/87/79/945658779.db2.gz MIWCCHCALGQGDU-QOBZYLRHSA-N 1 0 382.472 1.363 20 50 GDGDRO Cc1c(C=C(C#N)C(=O)N2CC[C@@H]3[C@@H](CCC[N@@H+]3C)C2)cc(-c2nn[nH]n2)n1C ZINC000822026838 945925093 /nfs/dbraw/zinc/92/50/93/945925093.db2.gz ACUTZWMZHJPKHW-MOGKAXRSSA-N 1 0 394.483 1.363 20 50 GDGDRO O=C(C[N@H+](CC1CC1)C1CCCCC1)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000826409477 607922890 /nfs/dbraw/zinc/92/28/90/607922890.db2.gz AUJWASMLGBFPHY-UHFFFAOYSA-N 1 0 397.483 1.672 20 50 GDGDRO C[C@H]([NH2+]CC(=O)NNC(=O)c1ccccc1Cl)c1ccc(-c2nn[nH]n2)cc1 ZINC000824562585 608466578 /nfs/dbraw/zinc/46/65/78/608466578.db2.gz HKYYKYWTBRTMRR-NSHDSACASA-N 1 0 399.842 1.632 20 50 GDGDRO