smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(NCc1cn2c([nH+]1)CCCC2)NNC(=O)c1ccc(-c2nn[nH]n2)cc1 ZINC000738124420 945194122 /nfs/dbraw/zinc/19/41/22/945194122.db2.gz NMZOUPWSNIIPSL-UHFFFAOYSA-N 1 2 381.400 0.544 20 50 GCGDLO CC(C)[C@@H]1C[N@H+](CC(=O)NNC(=O)c2cccc(-c3nn[nH]n3)c2)CCS1 ZINC000820044565 945337575 /nfs/dbraw/zinc/33/75/75/945337575.db2.gz HFDWZGRBYPCQRY-AWEZNQCLSA-N 1 2 389.485 0.701 20 50 GCGDLO CC(C)[C@@H]1C[N@@H+](CC(=O)NNC(=O)c2cccc(-c3nn[nH]n3)c2)CCS1 ZINC000820044565 945337581 /nfs/dbraw/zinc/33/75/81/945337581.db2.gz HFDWZGRBYPCQRY-AWEZNQCLSA-N 1 2 389.485 0.701 20 50 GCGDLO Cc1cc(N)nc(SCC(=O)NNC(=O)c2cccc(-c3nn[nH]n3)c2)[nH+]1 ZINC000737269698 945025449 /nfs/dbraw/zinc/02/54/49/945025449.db2.gz GWXFELIIHOOITC-UHFFFAOYSA-N 1 2 385.413 0.101 20 50 GCGDLO C[N@H+](CC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1)Cc1ccc(C#N)cc1 ZINC000821593638 945730722 /nfs/dbraw/zinc/73/07/22/945730722.db2.gz CPMWMAHKAKTNKF-UHFFFAOYSA-N 1 2 390.407 0.631 20 50 GCGDLO C[N@@H+](CC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1)Cc1ccc(C#N)cc1 ZINC000821593638 945730725 /nfs/dbraw/zinc/73/07/25/945730725.db2.gz CPMWMAHKAKTNKF-UHFFFAOYSA-N 1 2 390.407 0.631 20 50 GCGDLO C=CC[N@H+](CCc1ccco1)CC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000823904283 946512385 /nfs/dbraw/zinc/51/23/85/946512385.db2.gz ZOHGZNCGQYZXHE-UHFFFAOYSA-N 1 2 395.423 0.951 20 50 GCGDLO C=CC[N@@H+](CCc1ccco1)CC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000823904283 946512391 /nfs/dbraw/zinc/51/23/91/946512391.db2.gz ZOHGZNCGQYZXHE-UHFFFAOYSA-N 1 2 395.423 0.951 20 50 GCGDLO C[N@H+](CCc1nccs1)CC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000825950984 607802367 /nfs/dbraw/zinc/80/23/67/607802367.db2.gz ZASNYSNIMNDHEK-UHFFFAOYSA-N 1 2 386.441 0.259 20 50 GCGDLO C[N@@H+](CCc1nccs1)CC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000825950984 607802368 /nfs/dbraw/zinc/80/23/68/607802368.db2.gz ZASNYSNIMNDHEK-UHFFFAOYSA-N 1 2 386.441 0.259 20 50 GCGDLO C[C@H]1SCC[N@H+](CC(=O)NNC(=O)c2cccc(-c3nn[nH]n3)c2)[C@H]1C ZINC000825022516 607923534 /nfs/dbraw/zinc/92/35/34/607923534.db2.gz XZIPBZBZOPAFCU-WDEREUQCSA-N 1 2 375.458 0.454 20 50 GCGDLO C[C@H]1SCC[N@@H+](CC(=O)NNC(=O)c2cccc(-c3nn[nH]n3)c2)[C@H]1C ZINC000825022516 607923535 /nfs/dbraw/zinc/92/35/35/607923535.db2.gz XZIPBZBZOPAFCU-WDEREUQCSA-N 1 2 375.458 0.454 20 50 GCGDLO Cc1c(C=C(C#N)C(=O)N2CC[C@H]([NH+]3CCOCC3)C2)cc(-c2nn[nH]n2)n1C ZINC000737213982 945010955 /nfs/dbraw/zinc/01/09/55/945010955.db2.gz ZJXVUBCKYRDYBE-LRQZKABGSA-N 1 2 396.455 0.354 20 50 GCGDLO C[N@H+](CCc1ccccc1F)CC(=O)NNC(=O)c1ccc(-c2nn[nH]n2)cc1 ZINC000821604808 945741128 /nfs/dbraw/zinc/74/11/28/945741128.db2.gz HQLKTFXQURPRFF-UHFFFAOYSA-N 1 2 397.414 0.941 20 50 GCGDLO C[N@@H+](CCc1ccccc1F)CC(=O)NNC(=O)c1ccc(-c2nn[nH]n2)cc1 ZINC000821604808 945741141 /nfs/dbraw/zinc/74/11/41/945741141.db2.gz HQLKTFXQURPRFF-UHFFFAOYSA-N 1 2 397.414 0.941 20 50 GCGDLO O=C(NNC(=O)c1ccc(-c2nn[nH]n2)cc1)N[C@H]1CCN(c2cccc[nH+]2)C1 ZINC000826445431 607793382 /nfs/dbraw/zinc/79/33/82/607793382.db2.gz UKTAAGLDCXWGID-AWEZNQCLSA-N 1 2 393.411 0.485 20 50 GCGDLO O=C(NNC(=O)c1cccc(-c2nn[nH]n2)c1)N[C@@H]1CCN(c2cccc[nH+]2)C1 ZINC000826445126 607793590 /nfs/dbraw/zinc/79/35/90/607793590.db2.gz HPJUBURNDXUUBH-CQSZACIVSA-N 1 2 393.411 0.485 20 50 GCGDLO O=C(C[N@@H+]1CCC[C@H]1c1ccncc1)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000826410138 608457368 /nfs/dbraw/zinc/45/73/68/608457368.db2.gz DCCUXGPNILJQDA-INIZCTEOSA-N 1 2 392.423 0.860 20 50 GCGDLO O=C(C[N@H+]1CCC[C@H]1c1ccncc1)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000826410138 608457370 /nfs/dbraw/zinc/45/73/70/608457370.db2.gz DCCUXGPNILJQDA-INIZCTEOSA-N 1 2 392.423 0.860 20 50 GCGDLO C[C@H](c1ccncc1)[N@H+](C)CC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000824770148 608803465 /nfs/dbraw/zinc/80/34/65/608803465.db2.gz FOFQHNVLAVWZBM-GFCCVEGCSA-N 1 2 380.412 0.716 20 50 GCGDLO C[C@H](c1ccncc1)[N@@H+](C)CC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000824770148 608803467 /nfs/dbraw/zinc/80/34/67/608803467.db2.gz FOFQHNVLAVWZBM-GFCCVEGCSA-N 1 2 380.412 0.716 20 50 GCGDLO C[N@H+](CCc1ccncc1)CC(=O)NNC(=O)c1ccc(-c2nn[nH]n2)cc1 ZINC000825946241 609489232 /nfs/dbraw/zinc/48/92/32/609489232.db2.gz PENSPEZGSIJUMD-UHFFFAOYSA-N 1 2 380.412 0.197 20 50 GCGDLO C[N@@H+](CCc1ccncc1)CC(=O)NNC(=O)c1ccc(-c2nn[nH]n2)cc1 ZINC000825946241 609489234 /nfs/dbraw/zinc/48/92/34/609489234.db2.gz PENSPEZGSIJUMD-UHFFFAOYSA-N 1 2 380.412 0.197 20 50 GCGDLO O=C(NCC[NH+]1Cc2ccccc2C1)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000738076039 945183447 /nfs/dbraw/zinc/18/34/47/945183447.db2.gz VAVBPPLLONQAFM-UHFFFAOYSA-N 1 2 392.423 0.827 20 50 GCGDLO CC(C)(C)C(=O)NNC(=O)N1CC[NH+](Cc2ccc(-c3nn[nH]n3)cc2)CC1 ZINC000735590291 944676172 /nfs/dbraw/zinc/67/61/72/944676172.db2.gz XKBJUXOLTNGHAH-UHFFFAOYSA-N 1 2 386.460 0.771 20 50 GCGDLO CCC(=O)NNC(=O)[C@@H](C)[NH+]1CCC(Oc2ccc(-c3nn[nH]n3)cc2)CC1 ZINC000736303034 944791924 /nfs/dbraw/zinc/79/19/24/944791924.db2.gz JMXCCDFYBLASOU-GFCCVEGCSA-N 1 2 387.444 0.656 20 50 GCGDLO CCC(=O)NNC(=O)[C@H](C)[NH+]1CCC(Oc2cccc(-c3nn[nH]n3)c2)CC1 ZINC000736305296 944795363 /nfs/dbraw/zinc/79/53/63/944795363.db2.gz UBUGYHBVPGQVCP-LBPRGKRZSA-N 1 2 387.444 0.656 20 50 GCGDLO C[N@H+](CC(=O)NNC(=O)c1cccc(C#N)c1)Cc1ccc(-c2nn[nH]n2)cc1 ZINC000821593819 945732560 /nfs/dbraw/zinc/73/25/60/945732560.db2.gz LKDHXNJSJWVGNJ-UHFFFAOYSA-N 1 2 390.407 0.631 20 50 GCGDLO C[N@@H+](CC(=O)NNC(=O)c1cccc(C#N)c1)Cc1ccc(-c2nn[nH]n2)cc1 ZINC000821593819 945732566 /nfs/dbraw/zinc/73/25/66/945732566.db2.gz LKDHXNJSJWVGNJ-UHFFFAOYSA-N 1 2 390.407 0.631 20 50 GCGDLO C[N@H+](CC(=O)NNC(=O)c1ccc(-c2nn[nH]n2)cc1)Cc1cccc(F)c1 ZINC000821594024 945733242 /nfs/dbraw/zinc/73/32/42/945733242.db2.gz VINZZZQPKQNWOR-UHFFFAOYSA-N 1 2 383.387 0.899 20 50 GCGDLO C[N@@H+](CC(=O)NNC(=O)c1ccc(-c2nn[nH]n2)cc1)Cc1cccc(F)c1 ZINC000821594024 945733247 /nfs/dbraw/zinc/73/32/47/945733247.db2.gz VINZZZQPKQNWOR-UHFFFAOYSA-N 1 2 383.387 0.899 20 50 GCGDLO O=C(C[N@@H+]1CC[C@H]1Cc1ccccc1)NNC(=O)c1ccc(-c2nn[nH]n2)cc1 ZINC000822993919 946254548 /nfs/dbraw/zinc/25/45/48/946254548.db2.gz ZBMFHYMHHLWXLX-KRWDZBQOSA-N 1 2 391.435 0.945 20 50 GCGDLO O=C(C[N@H+]1CC[C@H]1Cc1ccccc1)NNC(=O)c1ccc(-c2nn[nH]n2)cc1 ZINC000822993919 946254557 /nfs/dbraw/zinc/25/45/57/946254557.db2.gz ZBMFHYMHHLWXLX-KRWDZBQOSA-N 1 2 391.435 0.945 20 50 GCGDLO CN(C)c1[nH+]cnc2c1cc(C(=O)NNc1cccc(-c3nn[nH]n3)c1)n2C ZINC000825888834 607337142 /nfs/dbraw/zinc/33/71/42/607337142.db2.gz WFTOJVMKRLEGHN-UHFFFAOYSA-N 1 2 378.400 0.971 20 50 GCGDLO C[N@H+](CC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1)[C@H](CO)c1ccccc1 ZINC000825892154 607922538 /nfs/dbraw/zinc/92/25/38/607922538.db2.gz HBOYLRGSQVAXAH-MRXNPFEDSA-N 1 2 395.423 0.293 20 50 GCGDLO C[N@@H+](CC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1)[C@H](CO)c1ccccc1 ZINC000825892154 607922539 /nfs/dbraw/zinc/92/25/39/607922539.db2.gz HBOYLRGSQVAXAH-MRXNPFEDSA-N 1 2 395.423 0.293 20 50 GCGDLO CC(C)[C@@H]1C[N@H+](CC(=O)NNC(=O)c2ccc(-c3nn[nH]n3)cc2)CCS1 ZINC000820047413 945335974 /nfs/dbraw/zinc/33/59/74/945335974.db2.gz YSVMEIOGOHVSDV-AWEZNQCLSA-N 1 2 389.485 0.701 20 50 GCGDLO CC(C)[C@@H]1C[N@@H+](CC(=O)NNC(=O)c2ccc(-c3nn[nH]n3)cc2)CCS1 ZINC000820047413 945335980 /nfs/dbraw/zinc/33/59/80/945335980.db2.gz YSVMEIOGOHVSDV-AWEZNQCLSA-N 1 2 389.485 0.701 20 50 GCGDLO C[C@@H]1C[NH+](CCC(=O)NNC(=O)c2sccc2-c2nn[nH]n2)C[C@@H](C)O1 ZINC000736284901 944786214 /nfs/dbraw/zinc/78/62/14/944786214.db2.gz HOBWXZKJDWLCIG-NXEZZACHSA-N 1 2 379.446 0.189 20 50 GCGDLO Cc1c(C=C(C#N)C(=O)NCC[N@@H+]2CCOCC2(C)C)cc(-c2nn[nH]n2)n1C ZINC000737211602 944986254 /nfs/dbraw/zinc/98/62/54/944986254.db2.gz DLOSDSRDHDYWGL-DHDCSXOGSA-N 1 2 398.471 0.648 20 50 GCGDLO Cc1c(C=C(C#N)C(=O)NCC[N@H+]2CCOCC2(C)C)cc(-c2nn[nH]n2)n1C ZINC000737211602 944986262 /nfs/dbraw/zinc/98/62/62/944986262.db2.gz DLOSDSRDHDYWGL-DHDCSXOGSA-N 1 2 398.471 0.648 20 50 GCGDLO Cc1c(C=C(C#N)C(=O)N[C@H](C)[C@@H](C)[NH+]2CCOCC2)cc(-c2nn[nH]n2)n1C ZINC000737212543 944992401 /nfs/dbraw/zinc/99/24/01/944992401.db2.gz KUPYRLPYMOYARV-SUNVMROUSA-N 1 2 398.471 0.646 20 50 GCGDLO C[C@@H]1C[N@@H+](CC(=O)NNC(=O)c2ccc(-c3nn[nH]n3)cc2)C[C@H](C)S1 ZINC000820752705 945550878 /nfs/dbraw/zinc/55/08/78/945550878.db2.gz PUYLEKDUMUXKKR-PHIMTYICSA-N 1 2 375.458 0.454 20 50 GCGDLO C[C@@H]1C[N@H+](CC(=O)NNC(=O)c2ccc(-c3nn[nH]n3)cc2)C[C@H](C)S1 ZINC000820752705 945550885 /nfs/dbraw/zinc/55/08/85/945550885.db2.gz PUYLEKDUMUXKKR-PHIMTYICSA-N 1 2 375.458 0.454 20 50 GCGDLO C[N@H+](CC(=O)NNC(=O)c1cccc(C#N)c1)Cc1cccc(-c2nn[nH]n2)c1 ZINC000821593859 945732066 /nfs/dbraw/zinc/73/20/66/945732066.db2.gz NHVBVMGLSOBAIB-UHFFFAOYSA-N 1 2 390.407 0.631 20 50 GCGDLO C[N@@H+](CC(=O)NNC(=O)c1cccc(C#N)c1)Cc1cccc(-c2nn[nH]n2)c1 ZINC000821593859 945732069 /nfs/dbraw/zinc/73/20/69/945732069.db2.gz NHVBVMGLSOBAIB-UHFFFAOYSA-N 1 2 390.407 0.631 20 50 GCGDLO Cc1c(C=C(C#N)C(=O)N2CC[NH+]([C@@H]3CCOC3)CC2)cc(-c2nn[nH]n2)n1C ZINC000822027961 945939179 /nfs/dbraw/zinc/93/91/79/945939179.db2.gz KPDSXDWLIIYGRI-HTRKUNOGSA-N 1 2 396.455 0.354 20 50 GCGDLO Cc1cc(N)nc(SCC(=O)NNC(=O)c2ccc(-c3nn[nH]n3)cc2)[nH+]1 ZINC000822205984 945990767 /nfs/dbraw/zinc/99/07/67/945990767.db2.gz PRVAZSZZRNTTGB-UHFFFAOYSA-N 1 2 385.413 0.101 20 50 GCGDLO O=C(C[N@@H+]1CC[C@H](c2ccco2)C1)NNC(=O)c1ccc(-c2nn[nH]n2)cc1 ZINC000822993734 946251520 /nfs/dbraw/zinc/25/15/20/946251520.db2.gz XKNJUNZXXWGJAI-AWEZNQCLSA-N 1 2 381.396 0.710 20 50 GCGDLO O=C(C[N@H+]1CC[C@H](c2ccco2)C1)NNC(=O)c1ccc(-c2nn[nH]n2)cc1 ZINC000822993734 946251531 /nfs/dbraw/zinc/25/15/31/946251531.db2.gz XKNJUNZXXWGJAI-AWEZNQCLSA-N 1 2 381.396 0.710 20 50 GCGDLO O=C(C[N@@H+]1CCC[C@@H](c2cc[nH]n2)C1)NNC(=O)c1ccc(-c2nn[nH]n2)cc1 ZINC000822996543 946255124 /nfs/dbraw/zinc/25/51/24/946255124.db2.gz HHXXLTSMBQDERH-CQSZACIVSA-N 1 2 395.427 0.230 20 50 GCGDLO O=C(C[N@H+]1CCC[C@@H](c2cc[nH]n2)C1)NNC(=O)c1ccc(-c2nn[nH]n2)cc1 ZINC000822996543 946255131 /nfs/dbraw/zinc/25/51/31/946255131.db2.gz HHXXLTSMBQDERH-CQSZACIVSA-N 1 2 395.427 0.230 20 50 GCGDLO O=C(C[NH+]1CCC(Oc2ccc(-c3nn[nH]n3)cc2)CC1)NNC(=O)C1CC1 ZINC000737878068 945142443 /nfs/dbraw/zinc/14/24/43/945142443.db2.gz YKQBPXNFYAZHHP-UHFFFAOYSA-N 1 2 385.428 0.267 20 50 GCGDLO CCOCC[NH+]1CCN(C(=O)C(C#N)=Cc2cc(-c3nn[nH]n3)n(C)c2C)CC1 ZINC000736619457 944857139 /nfs/dbraw/zinc/85/71/39/944857139.db2.gz PFMVLCXUZVMLSQ-WJDWOHSUSA-N 1 2 398.471 0.601 20 50 GCGDLO Cc1c(C=C(C#N)C(=O)N2CC[C@H]([NH+]3CCOCC3)C2)cc(-c2nn[nH]n2)n1C ZINC000737213985 945011475 /nfs/dbraw/zinc/01/14/75/945011475.db2.gz ZJXVUBCKYRDYBE-TYWAAFNRSA-N 1 2 396.455 0.354 20 50 GCGDLO C[C@@H]1C[NH+](CC(=O)NNC(=O)c2cccc(-c3nn[nH]n3)c2)C[C@@H](C)S1 ZINC000820750382 945545334 /nfs/dbraw/zinc/54/53/34/945545334.db2.gz BFIAFOILFVTJQT-GHMZBOCLSA-N 1 2 375.458 0.454 20 50 GCGDLO C[N@H+](CC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1)Cc1cccc(F)c1 ZINC000821593690 945732918 /nfs/dbraw/zinc/73/29/18/945732918.db2.gz FOZBKSORSRGKBC-UHFFFAOYSA-N 1 2 383.387 0.899 20 50 GCGDLO C[N@@H+](CC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1)Cc1cccc(F)c1 ZINC000821593690 945732924 /nfs/dbraw/zinc/73/29/24/945732924.db2.gz FOZBKSORSRGKBC-UHFFFAOYSA-N 1 2 383.387 0.899 20 50 GCGDLO COc1cc(-c2nn[nH]n2)ccc1OCC(=O)NNc1cc[nH+]cc1Cl ZINC000821701563 945837274 /nfs/dbraw/zinc/83/72/74/945837274.db2.gz SVQKSTGIEHXOFS-UHFFFAOYSA-N 1 2 375.776 0.868 20 50 GCGDLO COc1ccc(C[N@H+](C)CC(=O)NNC(=O)c2cccc(-c3nn[nH]n3)c2)cc1 ZINC000821794700 945868079 /nfs/dbraw/zinc/86/80/79/945868079.db2.gz KHAKNXKSULASNV-UHFFFAOYSA-N 1 2 395.423 0.768 20 50 GCGDLO COc1ccc(C[N@@H+](C)CC(=O)NNC(=O)c2cccc(-c3nn[nH]n3)c2)cc1 ZINC000821794700 945868096 /nfs/dbraw/zinc/86/80/96/945868096.db2.gz KHAKNXKSULASNV-UHFFFAOYSA-N 1 2 395.423 0.768 20 50 GCGDLO O=C(C[N@@H+]1CC[C@@H](c2ccco2)C1)NNC(=O)c1ccc(-c2nn[nH]n2)cc1 ZINC000822993735 946251398 /nfs/dbraw/zinc/25/13/98/946251398.db2.gz XKNJUNZXXWGJAI-CQSZACIVSA-N 1 2 381.396 0.710 20 50 GCGDLO O=C(C[N@H+]1CC[C@@H](c2ccco2)C1)NNC(=O)c1ccc(-c2nn[nH]n2)cc1 ZINC000822993735 946251411 /nfs/dbraw/zinc/25/14/11/946251411.db2.gz XKNJUNZXXWGJAI-CQSZACIVSA-N 1 2 381.396 0.710 20 50 GCGDLO O=C(C[NH+]1CCC(c2cn[nH]c2)CC1)NNC(=O)c1ccc(-c2nn[nH]n2)cc1 ZINC000822993716 946252143 /nfs/dbraw/zinc/25/21/43/946252143.db2.gz WRKRXNZRASJMRB-UHFFFAOYSA-N 1 2 395.427 0.230 20 50 GCGDLO C[N@H+](CC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1)[C@@H](CO)c1ccccc1 ZINC000825892152 607922521 /nfs/dbraw/zinc/92/25/21/607922521.db2.gz HBOYLRGSQVAXAH-INIZCTEOSA-N 1 2 395.423 0.293 20 50 GCGDLO C[N@@H+](CC(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1)[C@@H](CO)c1ccccc1 ZINC000825892152 607922522 /nfs/dbraw/zinc/92/25/22/607922522.db2.gz HBOYLRGSQVAXAH-INIZCTEOSA-N 1 2 395.423 0.293 20 50 GCGDLO C[C@H]1C[NH+](CCC(=O)NNC(=O)c2sccc2-c2nn[nH]n2)C[C@H](C)O1 ZINC000736284902 944787002 /nfs/dbraw/zinc/78/70/02/944787002.db2.gz HOBWXZKJDWLCIG-UWVGGRQHSA-N 1 2 379.446 0.189 20 50 GCGDLO Cc1c(C=C(C#N)C(=O)NCC[N@@H+]2CCOC(C)(C)C2)cc(-c2nn[nH]n2)n1C ZINC000737212022 944988965 /nfs/dbraw/zinc/98/89/65/944988965.db2.gz GSVYPKLDUVXECB-OQLLNIDSSA-N 1 2 398.471 0.648 20 50 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