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(NN=C1CC[N@H+]2CCC[C@@H]12)c1cccc(-c2nn[nH]n2)c1 ZINC000826444801 608229324 /nfs/dbraw/zinc/22/93/24/608229324.db2.gz UWPWCUKUUIDCRP-ZDUSSCGKSA-N 1 1 311.349 0.821 20 50 DCGDMO O=C(CN1CC[C@H]2[C@H](CCC[N@H+]2C2CC2)C1)NNC(=O)C1CC1 ZINC000134868855 667554505 /nfs/dbraw/zinc/55/45/05/667554505.db2.gz OSQWXOFGLGSVFD-HIFRSBDPSA-N 1 1 320.437 0.493 20 50 DCGDMO C[N@@H+]1CCCC[C@@H]1C(=O)NNc1ccc(-c2nn[nH]n2)cc1 ZINC000826034448 607345387 /nfs/dbraw/zinc/34/53/87/607345387.db2.gz QXTRHKWJIPGVDD-GFCCVEGCSA-N 1 1 301.354 0.794 20 50 DCGDMO C[N@H+]1CCCC[C@@H]1C(=O)NNc1ccc(-c2nn[nH]n2)cc1 ZINC000826034448 607345389 /nfs/dbraw/zinc/34/53/89/607345389.db2.gz QXTRHKWJIPGVDD-GFCCVEGCSA-N 1 1 301.354 0.794 20 50 DCGDMO CC[C@@H](O)C[N@H+](CC(=O)NNC(=O)C1CC1)Cc1ccccc1 ZINC000134476718 667542381 /nfs/dbraw/zinc/54/23/81/667542381.db2.gz KKYSPHIUMSRHDX-OAHLLOKOSA-N 1 1 319.405 0.817 20 50 DCGDMO CC[C@@H](O)C[N@@H+](CC(=O)NNC(=O)C1CC1)Cc1ccccc1 ZINC000134476718 667542383 /nfs/dbraw/zinc/54/23/83/667542383.db2.gz KKYSPHIUMSRHDX-OAHLLOKOSA-N 1 1 319.405 0.817 20 50 DCGDMO C[N@@H+]1CCCC[C@H]1C(=O)NNc1cccc(-c2nn[nH]n2)c1 ZINC000826034440 607718876 /nfs/dbraw/zinc/71/88/76/607718876.db2.gz QSQGKACCDRYNSY-LBPRGKRZSA-N 1 1 301.354 0.794 20 50 DCGDMO C[N@H+]1CCCC[C@H]1C(=O)NNc1cccc(-c2nn[nH]n2)c1 ZINC000826034440 607718878 /nfs/dbraw/zinc/71/88/78/607718878.db2.gz QSQGKACCDRYNSY-LBPRGKRZSA-N 1 1 301.354 0.794 20 50 DCGDMO CC(=NNC(=O)C[NH+](C)C)c1ccc(-c2nn[nH]n2)cc1F ZINC000823948560 609276393 /nfs/dbraw/zinc/27/63/93/609276393.db2.gz RYWLHAMUUZLIKN-UHFFFAOYSA-N 1 1 305.317 0.408 20 50 DCGDMO CC[N@@H+]1CCO[C@@H](C(=O)NNc2cccc(-c3nn[nH]n3)c2)C1 ZINC000825465509 607729386 /nfs/dbraw/zinc/72/93/86/607729386.db2.gz MJKFYMOMYCXMKE-GFCCVEGCSA-N 1 1 317.353 0.031 20 50 DCGDMO CC[N@H+]1CCO[C@@H](C(=O)NNc2cccc(-c3nn[nH]n3)c2)C1 ZINC000825465509 607729387 /nfs/dbraw/zinc/72/93/87/607729387.db2.gz MJKFYMOMYCXMKE-GFCCVEGCSA-N 1 1 317.353 0.031 20 50 DCGDMO O=C(CC[NH+]1CCOCC1)NNc1cccc(-c2nn[nH]n2)c1 ZINC000826407531 607724607 /nfs/dbraw/zinc/72/46/07/607724607.db2.gz QMXLTTNCKPKRAO-UHFFFAOYSA-N 1 1 317.353 0.032 20 50 DCGDMO C[N@H+]1CCO[C@@H]2CN(c3ccc(NC(=O)CCl)cn3)C[C@H]21 ZINC001164668096 719471743 /nfs/dbraw/zinc/47/17/43/719471743.db2.gz NWPPIQZFNYPQAY-VXGBXAGGSA-N 1 1 310.785 0.778 20 50 DCGDMO C[N@H+]1CCO[C@H]2CN(c3ccc(NC(=O)CCl)cn3)C[C@@H]21 ZINC001164668095 719471239 /nfs/dbraw/zinc/47/12/39/719471239.db2.gz NWPPIQZFNYPQAY-RYUDHWBXSA-N 1 1 310.785 0.778 20 50 DCGDMO CC[N@@H+]1CCO[C@H](C(=O)NNc2cccc(-c3nn[nH]n3)c2)C1 ZINC000825465511 607729278 /nfs/dbraw/zinc/72/92/78/607729278.db2.gz MJKFYMOMYCXMKE-LBPRGKRZSA-N 1 1 317.353 0.031 20 50 DCGDMO CC[N@H+]1CCO[C@H](C(=O)NNc2cccc(-c3nn[nH]n3)c2)C1 ZINC000825465511 607729280 /nfs/dbraw/zinc/72/92/80/607729280.db2.gz MJKFYMOMYCXMKE-LBPRGKRZSA-N 1 1 317.353 0.031 20 50 DCGDMO O=C(NN=C1CC[N@H+]2CCC[C@H]12)c1ccc(-c2nn[nH]n2)cc1 ZINC000826444876 608229351 /nfs/dbraw/zinc/22/93/51/608229351.db2.gz YCNLDNNGIBKEAL-CYBMUJFWSA-N 1 1 311.349 0.821 20 50 DCGDMO C[N@@H+](CCNC(=O)NNc1cccc(-c2nn[nH]n2)c1)C1CC1 ZINC000736801481 944893406 /nfs/dbraw/zinc/89/34/06/944893406.db2.gz WKQVFZVCZDUUDX-UHFFFAOYSA-N 1 1 316.369 0.587 20 50 DCGDMO O=C(CC[NH+]1CCOCC1)NNc1ccc(-c2nn[nH]n2)cc1 ZINC000826407236 607348404 /nfs/dbraw/zinc/34/84/04/607348404.db2.gz GHBCXJSNOWSAEC-UHFFFAOYSA-N 1 1 317.353 0.032 20 50 DCGDMO C[N@H+]1CCO[C@H]2CN(c3ncccc3NC(=O)CCl)C[C@H]21 ZINC001164668238 719430724 /nfs/dbraw/zinc/43/07/24/719430724.db2.gz IXFAABCDFSAQJN-NEPJUHHUSA-N 1 1 310.785 0.778 20 50 DCGDMO C[N@H+]1CCO[C@@H]2CN(c3ccc(NC(=O)CCl)cn3)C[C@@H]21 ZINC001164668093 719470575 /nfs/dbraw/zinc/47/05/75/719470575.db2.gz NWPPIQZFNYPQAY-NWDGAFQWSA-N 1 1 310.785 0.778 20 50 DCGDMO CC[N@@H+](CC(=O)NNc1ccc(-c2nn[nH]n2)cc1)C1CC1 ZINC000825395062 607570380 /nfs/dbraw/zinc/57/03/80/607570380.db2.gz KCWWNMKTGILHJL-UHFFFAOYSA-N 1 1 301.354 0.794 20 50 DCGDMO C[NH+](C)CC(=O)NN=Cc1c[nH]c2ccc(-c3nn[nH]n3)cc12 ZINC000821582955 945725543 /nfs/dbraw/zinc/72/55/43/945725543.db2.gz CTEYXGKINQXNDO-UHFFFAOYSA-N 1 1 312.337 0.360 20 50 DCGDMO O=C(NN=C1CC[N@H+]2CCC[C@H]12)c1cccc(-c2nn[nH]n2)c1 ZINC000826444800 608229523 /nfs/dbraw/zinc/22/95/23/608229523.db2.gz UWPWCUKUUIDCRP-CYBMUJFWSA-N 1 1 311.349 0.821 20 50 DCGDMO O=C(NN=C1CC[N@H+]2CCC[C@@H]12)c1ccc(-c2nn[nH]n2)cc1 ZINC000826444877 608229634 /nfs/dbraw/zinc/22/96/34/608229634.db2.gz YCNLDNNGIBKEAL-ZDUSSCGKSA-N 1 1 311.349 0.821 20 50 DCGDMO C[N@H+]1CCO[C@H]2CN(c3ccc(NC(=O)CCl)cn3)C[C@H]21 ZINC001164668091 719471280 /nfs/dbraw/zinc/47/12/80/719471280.db2.gz NWPPIQZFNYPQAY-NEPJUHHUSA-N 1 1 310.785 0.778 20 50 DCGDMO C[N@@H+]1CCCC[C@H]1C(=O)NNc1ccc(-c2nn[nH]n2)cc1 ZINC000826034449 607345458 /nfs/dbraw/zinc/34/54/58/607345458.db2.gz QXTRHKWJIPGVDD-LBPRGKRZSA-N 1 1 301.354 0.794 20 50 DCGDMO C[N@H+]1CCCC[C@H]1C(=O)NNc1ccc(-c2nn[nH]n2)cc1 ZINC000826034449 607345460 /nfs/dbraw/zinc/34/54/60/607345460.db2.gz QXTRHKWJIPGVDD-LBPRGKRZSA-N 1 1 301.354 0.794 20 50 DCGDMO C[N@H+]1CCO[C@@H]2CN(c3ncccc3NC(=O)CCl)C[C@H]21 ZINC001164668241 719431101 /nfs/dbraw/zinc/43/11/01/719431101.db2.gz IXFAABCDFSAQJN-VXGBXAGGSA-N 1 1 310.785 0.778 20 50 DCGDMO C[C@@H](Cc1ccc(O)cc1)[N@H+](C)CC(=O)NNC(=O)C1CC1 ZINC000138379443 667779233 /nfs/dbraw/zinc/77/92/33/667779233.db2.gz ZUUHLXHNBWOFLM-NSHDSACASA-N 1 1 305.378 0.812 20 50 DCGDMO C[C@@H](Cc1ccc(O)cc1)[N@@H+](C)CC(=O)NNC(=O)C1CC1 ZINC000138379443 667779236 /nfs/dbraw/zinc/77/92/36/667779236.db2.gz ZUUHLXHNBWOFLM-NSHDSACASA-N 1 1 305.378 0.812 20 50 DCGDMO C[N@H+](CC(=O)NN=c1cc(Cl)[nH]c(N)n1)[C@H]1CCSC1 ZINC000134042470 667507624 /nfs/dbraw/zinc/50/76/24/667507624.db2.gz IGTCANIRCCXVJQ-ZETCQYMHSA-N 1 1 316.818 0.593 20 50 DCGDMO C[N@@H+](CC(=O)NN=c1cc(Cl)[nH]c(N)n1)[C@H]1CCSC1 ZINC000134042470 667507629 /nfs/dbraw/zinc/50/76/29/667507629.db2.gz IGTCANIRCCXVJQ-ZETCQYMHSA-N 1 1 316.818 0.593 20 50 DCGDMO C[N@H+]1CCO[C@@H]2CN(c3ncccc3NC(=O)CCl)C[C@@H]21 ZINC001164668239 719431658 /nfs/dbraw/zinc/43/16/58/719431658.db2.gz IXFAABCDFSAQJN-NWDGAFQWSA-N 1 1 310.785 0.778 20 50 DCGDMO CC(C)CC(=O)NNC(=O)[C@H](C)N1CC[C@@H]2[C@H](CCC[N@H+]2C)C1 ZINC000139838946 667844666 /nfs/dbraw/zinc/84/46/66/667844666.db2.gz SZKRVINHAGRKMD-RRFJBIMHSA-N 1 1 324.469 0.985 20 50 DCGDMO C[C@H](Cc1ccc(O)cc1)[N@H+](C)CC(=O)NNC(=O)C1CC1 ZINC000138379554 667779293 /nfs/dbraw/zinc/77/92/93/667779293.db2.gz ZUUHLXHNBWOFLM-LLVKDONJSA-N 1 1 305.378 0.812 20 50 DCGDMO C[C@H](Cc1ccc(O)cc1)[N@@H+](C)CC(=O)NNC(=O)C1CC1 ZINC000138379554 667779294 /nfs/dbraw/zinc/77/92/94/667779294.db2.gz ZUUHLXHNBWOFLM-LLVKDONJSA-N 1 1 305.378 0.812 20 50 DCGDMO CCC(=O)NNC(=O)[C@H](C)N1CC[C@@H]2[C@H](CCC[N@H+]2C2CC2)C1 ZINC000134936198 667558430 /nfs/dbraw/zinc/55/84/30/667558430.db2.gz YNXIFBQYXUQAJJ-GZBFAFLISA-N 1 1 322.453 0.881 20 50 DCGDMO CC[N@@H+]1CCO[C@@H](C(=O)NNc2ccc(-c3nn[nH]n3)cc2)C1 ZINC000825465307 607351360 /nfs/dbraw/zinc/35/13/60/607351360.db2.gz KCSLDXZMMACJSG-GFCCVEGCSA-N 1 1 317.353 0.031 20 50 DCGDMO CC[N@H+]1CCO[C@@H](C(=O)NNc2ccc(-c3nn[nH]n3)cc2)C1 ZINC000825465307 607351362 /nfs/dbraw/zinc/35/13/62/607351362.db2.gz KCSLDXZMMACJSG-GFCCVEGCSA-N 1 1 317.353 0.031 20 50 DCGDMO CC(C)CC(=O)NNC(=O)[C@@H](C)[N@@H+](C)[C@@H](CO)C(C)(C)C ZINC000134416017 667539270 /nfs/dbraw/zinc/53/92/70/667539270.db2.gz IAOYEZCDRKZEIW-NEPJUHHUSA-N 1 1 301.431 0.907 20 50 DCGDMO C[NH+](C)CC(=O)NNC(=O)c1ccc([N+](=O)[O-])c(Cl)c1 ZINC000139270380 667816249 /nfs/dbraw/zinc/81/62/49/667816249.db2.gz SGYSFCUQAGTIPC-UHFFFAOYSA-N 1 1 300.702 0.571 20 50 DCGDMO C[NH+](C)CC(=O)NN=C1CCCc2cc(-c3nn[nH]n3)ccc21 ZINC000821582979 945725427 /nfs/dbraw/zinc/72/54/27/945725427.db2.gz DRGUHFFAJXQDOM-UHFFFAOYSA-N 1 1 313.365 0.585 20 50 DCGDMO O=C(CN1CC[C@H]2[C@@H](CCC[N@H+]2C2CC2)C1)NNC(=O)C1CC1 ZINC000134868876 667554690 /nfs/dbraw/zinc/55/46/90/667554690.db2.gz OSQWXOFGLGSVFD-ZFWWWQNUSA-N 1 1 320.437 0.493 20 50 DCGDMO C[N@H+]1CCO[C@H]2CN(c3ncccc3NC(=O)CCl)C[C@@H]21 ZINC001164668240 719431931 /nfs/dbraw/zinc/43/19/31/719431931.db2.gz IXFAABCDFSAQJN-RYUDHWBXSA-N 1 1 310.785 0.778 20 50 DCGDMO C[N@H+](CC(=O)NN=c1cc(Cl)[nH]c(N)n1)[C@@H]1CCSC1 ZINC000134042234 667507715 /nfs/dbraw/zinc/50/77/15/667507715.db2.gz IGTCANIRCCXVJQ-SSDOTTSWSA-N 1 1 316.818 0.593 20 50 DCGDMO C[N@@H+](CC(=O)NN=c1cc(Cl)[nH]c(N)n1)[C@@H]1CCSC1 ZINC000134042234 667507717 /nfs/dbraw/zinc/50/77/17/667507717.db2.gz IGTCANIRCCXVJQ-SSDOTTSWSA-N 1 1 316.818 0.593 20 50 DCGDMO CC(=NNC(=O)C[NH+](C)C)c1ccc(-c2nn[nH]n2)c(F)c1 ZINC000823948822 609158900 /nfs/dbraw/zinc/15/89/00/609158900.db2.gz ZQLUBOWDFRDZDE-UHFFFAOYSA-N 1 1 305.317 0.408 20 50 DCGDMO CC[N@@H+]1CCO[C@H](C(=O)NNc2ccc(-c3nn[nH]n3)cc2)C1 ZINC000825465314 607351540 /nfs/dbraw/zinc/35/15/40/607351540.db2.gz KCSLDXZMMACJSG-LBPRGKRZSA-N 1 1 317.353 0.031 20 50 DCGDMO CC[N@H+]1CCO[C@H](C(=O)NNc2ccc(-c3nn[nH]n3)cc2)C1 ZINC000825465314 607351543 /nfs/dbraw/zinc/35/15/43/607351543.db2.gz KCSLDXZMMACJSG-LBPRGKRZSA-N 1 1 317.353 0.031 20 50 DCGDMO CC[C@H](O)C[N@H+](CC(=O)NNC(=O)C1CC1)Cc1ccccc1 ZINC000134476692 667542277 /nfs/dbraw/zinc/54/22/77/667542277.db2.gz KKYSPHIUMSRHDX-HNNXBMFYSA-N 1 1 319.405 0.817 20 50 DCGDMO CC[C@H](O)C[N@@H+](CC(=O)NNC(=O)C1CC1)Cc1ccccc1 ZINC000134476692 667542281 /nfs/dbraw/zinc/54/22/81/667542281.db2.gz KKYSPHIUMSRHDX-HNNXBMFYSA-N 1 1 319.405 0.817 20 50 DCGDMO C[N@@H+]1CCCC[C@@H]1C(=O)NNc1cccc(-c2nn[nH]n2)c1 ZINC000826034439 607719083 /nfs/dbraw/zinc/71/90/83/607719083.db2.gz QSQGKACCDRYNSY-GFCCVEGCSA-N 1 1 301.354 0.794 20 50 DCGDMO C[N@H+]1CCCC[C@@H]1C(=O)NNc1cccc(-c2nn[nH]n2)c1 ZINC000826034439 607719084 /nfs/dbraw/zinc/71/90/84/607719084.db2.gz QSQGKACCDRYNSY-GFCCVEGCSA-N 1 1 301.354 0.794 20 50 DCGDMO CC(C)CC(=O)NNC(=O)[C@H](C)[N@@H+](C)[C@@H](CO)C(C)(C)C ZINC000134416034 667539293 /nfs/dbraw/zinc/53/92/93/667539293.db2.gz IAOYEZCDRKZEIW-RYUDHWBXSA-N 1 1 301.431 0.907 20 50 DCGDMO CC[N@@H+](CC(=O)NNc1cccc(-c2nn[nH]n2)c1)C1CC1 ZINC000825395340 607570711 /nfs/dbraw/zinc/57/07/11/607570711.db2.gz NURYYHKDJBNQFA-UHFFFAOYSA-N 1 1 301.354 0.794 20 50 DCGDMO