smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc(O)cc2c1C(=O)C(=NNC(=O)c1cccc(-c3nn[nH]n3)c1)O2 ZINC000737280419 945028566 /nfs/dbraw/zinc/02/85/66/945028566.db2.gz VFTVQGMHGLTDRZ-UHFFFAOYSA-N 0 1 364.321 1.199 20 50 FDGDMN CC(C)c1nc(-c2nn[nH]n2)c(NNC(=O)c2cc(C(C)C)n(C)n2)o1 ZINC000820201956 945373667 /nfs/dbraw/zinc/37/36/67/945373667.db2.gz COGFSCFDCQMVEP-UHFFFAOYSA-N 0 1 359.394 1.592 20 50 FDGDMN CCC1(CC)CCN(CC(=O)NNC(=O)c2ccc(-c3nn[nH]n3)cc2)C1 ZINC000820958490 945598987 /nfs/dbraw/zinc/59/89/87/945598987.db2.gz WCFIDRNUCVPFJQ-UHFFFAOYSA-N 0 1 371.445 1.140 20 50 FDGDMN Cc1ccc(OCC(=O)NNC(=O)c2ccc(-c3nn[nH]n3)s2)cc1 ZINC000822263801 946037697 /nfs/dbraw/zinc/03/76/97/946037697.db2.gz ZRSVMROMGJQXEO-UHFFFAOYSA-N 0 1 358.383 1.077 20 50 FDGDMN O=C(Cn1ccc2ccccc21)NNC(=O)c1cc(-c2nn[nH]n2)cs1 ZINC000823122483 946321686 /nfs/dbraw/zinc/32/16/86/946321686.db2.gz CFDJZRQGIQINGD-UHFFFAOYSA-N 0 1 367.394 1.344 20 50 FDGDMN C[C@@H](CNC(=O)NN=c1ccc(-c2nn[nH]n2)c[nH]1)N(C)c1ccccc1 ZINC001574950782 949543456 /nfs/dbraw/zinc/54/34/56/949543456.db2.gz UFLXPZPPKQDJLO-LBPRGKRZSA-N 0 1 367.417 1.413 20 50 FDGDMN C[NH+](C)CC(=O)NN=Cc1ccccc1OCc1ccc(C(=O)[O-])cc1 ZINC000737361346 978399591 /nfs/dbraw/zinc/39/95/91/978399591.db2.gz SDRMEABKHHOJJN-UHFFFAOYSA-N 0 1 355.394 1.976 20 50 FDGDMN C[C@H]1C[N@H+](CCC(=O)[O-])CCN1S(=O)(=O)c1ccc(CCl)cc1 ZINC001594525435 986033807 /nfs/dbraw/zinc/03/38/07/986033807.db2.gz LUAXMAKCVHVIDO-LBPRGKRZSA-N 0 1 360.863 1.595 20 50 FDGDMN C[C@H]1C[N@@H+](CCC(=O)[O-])CCN1S(=O)(=O)c1ccc(CCl)cc1 ZINC001594525435 986033816 /nfs/dbraw/zinc/03/38/16/986033816.db2.gz LUAXMAKCVHVIDO-LBPRGKRZSA-N 0 1 360.863 1.595 20 50 FDGDMN CCOc1ccc(/C=C(/C#N)C(=O)N2CC[N@@H+](C)C[C@H](C(=O)[O-])C2)cc1 ZINC001597082136 986630924 /nfs/dbraw/zinc/63/09/24/986630924.db2.gz WWRWTFCAEMTZTP-IZNAZMGOSA-N 0 1 357.410 1.467 20 50 FDGDMN CCc1sc(C(=O)NNC(=O)C[N@H+]2C[C@@H](C)[C@H](CC(=O)[O-])C2)cc1C ZINC001597818169 989451834 /nfs/dbraw/zinc/45/18/34/989451834.db2.gz MHJWVZDHTSJOIV-VXGBXAGGSA-N 0 1 367.471 1.423 20 50 FDGDMN CCC[N@@H+]([C@@H](C)C(=O)NNC(=O)CC(C)C)C1CCN(C(=O)[O-])CC1 ZINC000826897381 605480177 /nfs/dbraw/zinc/48/01/77/605480177.db2.gz JJRWJBDBWITJLU-ZDUSSCGKSA-N 0 1 356.467 1.423 20 50 FDGDMN CC(C)c1nc(-c2nn[nH]n2)c(NNC(=O)[C@@H]2CCOc3ccccc32)o1 ZINC000735940446 944725665 /nfs/dbraw/zinc/72/56/65/944725665.db2.gz ZCWUGXZTWZOQTA-LLVKDONJSA-N 0 1 369.385 1.988 20 50 FDGDMN COc1ccc(C(=O)NNC(=O)c2cc(-c3nn[nH]n3)cs2)c(OC)c1 ZINC000821772996 945858793 /nfs/dbraw/zinc/85/87/93/945858793.db2.gz WMFLCTNLEWZZPF-UHFFFAOYSA-N 0 1 374.382 1.020 20 50 FDGDMN O=C(CCCc1ccccc1)NNC(=O)c1cc(-c2nn[nH]n2)cs1 ZINC000822958891 946235889 /nfs/dbraw/zinc/23/58/89/946235889.db2.gz LVXLLWQSLSAHMZ-UHFFFAOYSA-N 0 1 356.411 1.712 20 50 FDGDMN CC(C)c1nc(-c2nn[nH]n2)c(NNC(=O)c2c(N)cccc2[N+](=O)[O-])o1 ZINC000824358696 946666675 /nfs/dbraw/zinc/66/66/75/946666675.db2.gz OLGCDFQEXOMYGD-UHFFFAOYSA-N 0 1 373.333 1.225 20 50 FDGDMN C[C@@H](Oc1ccc(C=NNC(=O)c2ccc(C[NH+](C)C)o2)cc1)C(=O)[O-] ZINC000794880424 978825924 /nfs/dbraw/zinc/82/59/24/978825924.db2.gz RMVMVRAHFMSOPO-GFCCVEGCSA-N 0 1 359.382 1.957 20 50 FDGDMN C[C@@H](CNC(=O)NNc1cccc(C(=O)[O-])c1F)CN1CC[NH+](C)CC1 ZINC001592676676 979098254 /nfs/dbraw/zinc/09/82/54/979098254.db2.gz UQZVHHILQMNRJJ-LBPRGKRZSA-N 0 1 367.425 1.034 20 50 FDGDMN CCC(=O)NNC(=O)[C@@H](C)[N@H+]1C[C@H](C(=O)[O-])[C@@H](c2ccc(Cl)cc2)C1 ZINC001594712552 987178001 /nfs/dbraw/zinc/17/80/01/987178001.db2.gz RHOQCWHIIWAHGV-HONMWMINSA-N 0 1 367.833 1.386 20 50 FDGDMN C[N@@H+](CCNC(=O)NNc1cc(C(=O)[O-])ccc1Br)C1CC1 ZINC001598490772 992287651 /nfs/dbraw/zinc/28/76/51/992287651.db2.gz MWAMHKKRAGAJKL-UHFFFAOYSA-N 0 1 371.235 1.868 20 50 FDGDMN COc1ccc(Cl)cc1C(=O)NNC(=O)C[N@H+]1CCC[C@H]1CC(=O)[O-] ZINC001599580553 998521540 /nfs/dbraw/zinc/52/15/40/998521540.db2.gz YNXWUTPUFVMMAC-NSHDSACASA-N 0 1 369.805 1.049 20 50 FDGDMN CCc1sc(C(=O)NNC(=O)C[N@@H+](CCC(=O)[O-])C(C)C)cc1C ZINC000830402878 601009599 /nfs/dbraw/zinc/00/95/99/601009599.db2.gz BSMHGMMNDOLURU-UHFFFAOYSA-N 0 1 355.460 1.565 20 50 FDGDMN Cc1cc(-c2nn[nH]n2)ccc1C(=O)NNC(=O)c1cc2ccccc2o1 ZINC000826249826 607702076 /nfs/dbraw/zinc/70/20/76/607702076.db2.gz WTQSVVLAAMXXCC-UHFFFAOYSA-N 0 1 362.349 1.996 20 50 FDGDMN CC(C)(C(=O)[O-])[C@H]1CCC[N@@H+](CC(=O)NNC(=O)c2cccc(C#N)c2)C1 ZINC000833421179 604952646 /nfs/dbraw/zinc/95/26/46/604952646.db2.gz JHZYTJOYPFEELE-HNNXBMFYSA-N 0 1 372.425 1.142 20 50 FDGDMN COC(=O)[C@@H]1CC[N@@H+](CCCI)[C@@H](C(=O)[O-])C1 ZINC000833710251 605849445 /nfs/dbraw/zinc/84/94/45/605849445.db2.gz VKGWTTYVZHNYBO-RKDXNWHRSA-N 0 1 355.172 1.150 20 50 FDGDMN CC(C)(Oc1ccc(-c2nn[nH]n2)cc1)C(=O)NN=c1ncc(F)c[nH]1 ZINC000824171808 608037620 /nfs/dbraw/zinc/03/76/20/608037620.db2.gz DOGGXPZIHKYDKG-UHFFFAOYSA-N 0 1 358.337 1.097 20 50 FDGDMN CCC[N@H+]1CCC[C@H]1C(=O)NN=c1cc(-c2nnn[n-]2)cc(Cl)[nH]1 ZINC000825328169 608624431 /nfs/dbraw/zinc/62/44/31/608624431.db2.gz PESGQOCSETZZRP-JTQLQIEISA-N 0 1 350.814 1.233 20 50 FDGDMN O=C(NNC(=O)c1cccc(-c2nn[nH]n2)c1)c1cnc(-c2ccccc2)[nH]1 ZINC000738137176 945242542 /nfs/dbraw/zinc/24/25/42/945242542.db2.gz RSSREIFTYFVIBL-UHFFFAOYSA-N 0 1 374.364 1.332 20 50 FDGDMN CCO[C@@H](CC(=O)NNc1oc(C(C)C)nc1-c1nn[nH]n1)C(C)C ZINC000821351625 945678836 /nfs/dbraw/zinc/67/88/36/945678836.db2.gz UFATXYZSTVKJOC-JTQLQIEISA-N 0 1 351.411 1.872 20 50 FDGDMN C[C@@H](C(=O)NN=c1ccc(-c2nn[nH]n2)c[nH]1)c1ccc2c(c1)OCO2 ZINC001573730576 948583113 /nfs/dbraw/zinc/58/31/13/948583113.db2.gz RIMUFIALUKESSD-SECBINFHSA-N 0 1 353.342 1.237 20 50 FDGDMN CC(C)C[C@@H](C(=O)NNc1oc(C(C)C)nc1-c1nn[nH]n1)n1ccnc1 ZINC001574125257 949584990 /nfs/dbraw/zinc/58/49/90/949584990.db2.gz PDDJKRWXPPUFLI-NSHDSACASA-N 0 1 373.421 1.905 20 50 FDGDMN N#Cc1ccc(C(=O)NNC(=O)C[N@@H+]2CCCC[C@H]2CCC(=O)[O-])cc1 ZINC001594617765 956254137 /nfs/dbraw/zinc/25/41/37/956254137.db2.gz KPTQXOSXRNDZMC-HNNXBMFYSA-N 0 1 358.398 1.039 20 50 FDGDMN C[C@H]1C[N@H+](CC(=O)NNC(=O)c2ccccc2Cl)CC[C@@H]1C(=O)[O-] ZINC001329596181 957700189 /nfs/dbraw/zinc/70/01/89/957700189.db2.gz KSKZVTLCWWRYFG-QWRGUYRKSA-N 0 1 353.806 1.144 20 50 FDGDMN C[C@H]1C[N@@H+](CC(=O)NNC(=O)c2ccccc2Cl)CC[C@@H]1C(=O)[O-] ZINC001329596181 957700198 /nfs/dbraw/zinc/70/01/98/957700198.db2.gz KSKZVTLCWWRYFG-QWRGUYRKSA-N 0 1 353.806 1.144 20 50 FDGDMN C[C@@H]1CC[C@@H](C(=O)[O-])C[N@H+]1CC(=O)NNC(=O)c1ccccc1Cl ZINC000842933962 969232057 /nfs/dbraw/zinc/23/20/57/969232057.db2.gz MHAFOUWAYQJWQQ-GHMZBOCLSA-N 0 1 353.806 1.286 20 50 FDGDMN O=C([O-])[C@H]1CC12CC[NH+](CC(=O)NNC(=O)c1ccccc1Cl)CC2 ZINC000739279418 978626946 /nfs/dbraw/zinc/62/69/46/978626946.db2.gz YUZNPRGZOCQUMV-GFCCVEGCSA-N 0 1 365.817 1.288 20 50 FDGDMN C[C@H]1C[N@@H+](CC(=O)NNC(=O)c2cccc(Cl)c2)CC[C@H]1C(=O)[O-] ZINC000863532335 979674366 /nfs/dbraw/zinc/67/43/66/979674366.db2.gz MOIKTSMOASWFSD-GXFFZTMASA-N 0 1 353.806 1.144 20 50 FDGDMN Cn1cc([C@H]2C[N@@H+](C)CC[C@H]2C(=O)NNc2cccc(C(=O)[O-])c2)cn1 ZINC001598577977 993304096 /nfs/dbraw/zinc/30/40/96/993304096.db2.gz AFEAIIMKSDLZGT-HZPDHXFCSA-N 0 1 357.414 1.297 20 50 FDGDMN Cn1ccnc1C[NH+]1CCC(C(=O)NNc2cccc(C(=O)[O-])c2)CC1 ZINC000833759345 605733987 /nfs/dbraw/zinc/73/39/87/605733987.db2.gz AFALAJQGWCDSMX-UHFFFAOYSA-N 0 1 357.414 1.474 20 50 FDGDMN O=C([O-])NCCCC(=O)NNC(=O)[C@H]1CCCC[N@@H+]1Cc1ccccc1 ZINC000834231010 605978280 /nfs/dbraw/zinc/97/82/80/605978280.db2.gz KDAAGHJGLQARJP-OAHLLOKOSA-N 0 1 362.430 1.236 20 50 FDGDMN O=C([O-])NCCCC(=O)NNC(=O)[C@H]1CCCC[N@H+]1Cc1ccccc1 ZINC000834231010 605978282 /nfs/dbraw/zinc/97/82/82/605978282.db2.gz KDAAGHJGLQARJP-OAHLLOKOSA-N 0 1 362.430 1.236 20 50 FDGDMN COc1cccc([C@H](O)C(=O)NNc2oc(C(C)C)nc2-c2nn[nH]n2)c1 ZINC000826215322 608197115 /nfs/dbraw/zinc/19/71/15/608197115.db2.gz LVIUNEOANQPWOY-LBPRGKRZSA-N 0 1 373.373 1.163 20 50 FDGDMN CC(C)c1nc(-c2nn[nH]n2)c(NNC(=O)C[C@@](C)(O)c2ccccc2)o1 ZINC000824358410 609214708 /nfs/dbraw/zinc/21/47/08/609214708.db2.gz JBRRAFASPMZRIX-QGZVFWFLSA-N 0 1 371.401 1.719 20 50 FDGDMN CC(C)Nc1ccc(C(=O)NNc2oc(C(C)C)nc2-c2nn[nH]n2)cn1 ZINC000820137149 945360402 /nfs/dbraw/zinc/36/04/02/945360402.db2.gz GSABWBXYZJSZPJ-UHFFFAOYSA-N 0 1 371.405 1.950 20 50 FDGDMN CC(C)(C(=O)NNC(=O)c1sccc1-c1nn[nH]n1)c1ccccc1 ZINC000735580808 944673971 /nfs/dbraw/zinc/67/39/71/944673971.db2.gz MCRHKESUURUTAD-UHFFFAOYSA-N 0 1 356.411 1.667 20 50 FDGDMN COc1ccc(C(=O)NNC(=O)c2sccc2-c2nn[nH]n2)c(OC)c1 ZINC000737070774 944941817 /nfs/dbraw/zinc/94/18/17/944941817.db2.gz CVJDVMSMHZQXGE-UHFFFAOYSA-N 0 1 374.382 1.020 20 50 FDGDMN CCCCC[C@H](O)CC(=O)NNc1oc(C(C)C)nc1-c1nn[nH]n1 ZINC000821049896 945626157 /nfs/dbraw/zinc/62/61/57/945626157.db2.gz NQVHTGRWXGNFGV-JTQLQIEISA-N 0 1 351.411 1.753 20 50 FDGDMN O=C([O-])C[C@@H]1CCC[N@@H+](CC(=O)NNC(=O)c2cccc(Cl)c2)C1 ZINC000819375551 955443054 /nfs/dbraw/zinc/44/30/54/955443054.db2.gz PUFQNIRANVQNEH-NSHDSACASA-N 0 1 353.806 1.288 20 50 FDGDMN C[NH+]1CCN(Cc2ccc(C(=O)NNc3cccc(C(=O)[O-])c3)s2)CC1 ZINC001598619659 993976480 /nfs/dbraw/zinc/97/64/80/993976480.db2.gz PDTPIFMIRIJAHY-UHFFFAOYSA-N 0 1 374.466 1.951 20 50 FDGDMN Cc1oc(-n2cccc2)c(-c2nn[n-]n2)c1C(=O)NNc1cc[nH+]cc1 ZINC000826340495 609172575 /nfs/dbraw/zinc/17/25/75/609172575.db2.gz AGNDNTUFGQVOJO-UHFFFAOYSA-N 0 1 350.342 1.133 20 50 FDGDMN C#Cc1cccc(NC(=S)NNC(=O)c2ccc(-c3nn[nH]n3)s2)c1 ZINC000819709525 945272751 /nfs/dbraw/zinc/27/27/51/945272751.db2.gz IAHBYVLCHCJNMZ-UHFFFAOYSA-N 0 1 369.435 1.541 20 50 FDGDMN CC(C)c1nc(-c2nn[nH]n2)c(NNC(=O)Cc2csc3nccn23)o1 ZINC000820203580 945381726 /nfs/dbraw/zinc/38/17/26/945381726.db2.gz VGAQCDHMODMJIF-UHFFFAOYSA-N 0 1 373.402 1.373 20 50 FDGDMN Cc1cc(C)cc(OCC(=O)NNC(=O)c2ccc(-c3nn[nH]n3)s2)c1 ZINC000822198010 945983366 /nfs/dbraw/zinc/98/33/66/945983366.db2.gz YSEFENZNSXYEPO-UHFFFAOYSA-N 0 1 372.410 1.385 20 50 FDGDMN CCOc1ccc(/C=C(\C#N)C(=O)N2CC[N@@H+](C)C[C@@H](C(=O)[O-])C2)cc1 ZINC001597082134 986631228 /nfs/dbraw/zinc/63/12/28/986631228.db2.gz WWRWTFCAEMTZTP-AAGJOFLKSA-N 0 1 357.410 1.467 20 50 FDGDMN C[NH+]1CCN([C@H](C(=O)NNc2ccccc2C(=O)[O-])c2ccccc2)CC1 ZINC001598612260 993800718 /nfs/dbraw/zinc/80/07/18/993800718.db2.gz QPHSAWSHTBEALM-SFHVURJKSA-N 0 1 368.437 1.817 20 50 FDGDMN O=C(NN=c1[nH]c(=O)c2ccccc2[nH]1)c1cc(-c2nn[nH]n2)cs1 ZINC000823284374 606913385 /nfs/dbraw/zinc/91/33/85/606913385.db2.gz FNCUCQIMTBACQX-UHFFFAOYSA-N 0 1 354.355 1.334 20 50 FDGDMN Cc1ccc(C(=O)C(=O)NN=c2cc(-c3nn[nH]n3)cc(Cl)[nH]2)cc1 ZINC000826281427 608542661 /nfs/dbraw/zinc/54/26/61/608542661.db2.gz RCVWWJAPOVXXBE-UHFFFAOYSA-N 0 1 357.761 1.550 20 50 FDGDMN O=C(CCl)Nc1cccnc1N1C[C@H]2CN(CC3CC3)C[C@@H](C1)O2 ZINC001164967506 722074940 /nfs/dbraw/zinc/07/49/40/722074940.db2.gz SKITYNWDEXUVOY-OKILXGFUSA-N 0 1 350.850 1.558 20 50 FDGDMN C#CCOc1ccc(C(=O)NNc2oc(C(C)C)nc2-c2nn[nH]n2)cc1 ZINC000735380059 944643050 /nfs/dbraw/zinc/64/30/50/944643050.db2.gz BKKGGLYCOMNCSL-UHFFFAOYSA-N 0 1 367.369 1.747 20 50 FDGDMN CC(C)c1nc(-c2nn[n-]n2)c(NNC(=O)c2cccc(C[NH+](C)C)c2)o1 ZINC000735939135 944720621 /nfs/dbraw/zinc/72/06/21/944720621.db2.gz KBUABFYKULKCMW-UHFFFAOYSA-N 0 1 370.417 1.797 20 50 FDGDMN CC(C)c1nc(-c2nn[nH]n2)c(NNC(=O)Cc2c[nH]c3ncccc23)o1 ZINC000820201989 945373400 /nfs/dbraw/zinc/37/34/00/945373400.db2.gz DHDZCDAXLFMGDP-UHFFFAOYSA-N 0 1 367.373 1.540 20 50 FDGDMN COc1ccc(CCC(=O)NNC(=O)c2ccc(-c3nn[nH]n3)s2)cc1 ZINC000821789989 945864428 /nfs/dbraw/zinc/86/44/28/945864428.db2.gz DEBYHGBPIKBTAL-UHFFFAOYSA-N 0 1 372.410 1.331 20 50 FDGDMN Cc1ccc(SCC(=O)NNC(=O)c2cc(-c3nn[nH]n3)cs2)cc1 ZINC000822266527 946037460 /nfs/dbraw/zinc/03/74/60/946037460.db2.gz BYXBHFGZSWYKAM-UHFFFAOYSA-N 0 1 374.451 1.790 20 50 FDGDMN CC(C)c1nc(-c2nn[nH]n2)c(NNC(=O)c2ccc3nsnc3c2)o1 ZINC000824358513 946666448 /nfs/dbraw/zinc/66/64/48/946666448.db2.gz MDAQUBTXRCIVRN-UHFFFAOYSA-N 0 1 371.386 1.740 20 50 FDGDMN C[C@H]1CC[N@@H+](CC(=O)NNC(=O)c2ccccc2Cl)C[C@@H]1C(=O)[O-] ZINC000842938305 955615008 /nfs/dbraw/zinc/61/50/08/955615008.db2.gz QFYCFHRZACCOOF-JQWIXIFHSA-N 0 1 353.806 1.144 20 50 FDGDMN C[C@@H]1CC[N@@H+](CC(=O)NNC(=O)c2ccccc2Cl)C[C@@H]1C(=O)[O-] ZINC000842938309 955615775 /nfs/dbraw/zinc/61/57/75/955615775.db2.gz QFYCFHRZACCOOF-PWSUYJOCSA-N 0 1 353.806 1.144 20 50 FDGDMN C[C@H](C[N@@H+]1C[C@@H](C)O[C@@H](C)C1)C(=O)NN=Cc1cc(C(=O)[O-])ccc1O ZINC000736813191 978358311 /nfs/dbraw/zinc/35/83/11/978358311.db2.gz ZXNJOLAQOGESGM-UPJWGTAASA-N 0 1 363.414 1.286 20 50 FDGDMN C[C@@H](C[N@@H+]1C[C@@H](C)O[C@@H](C)C1)C(=O)NN=Cc1cc(C(=O)[O-])ccc1O ZINC000736813189 978358484 /nfs/dbraw/zinc/35/84/84/978358484.db2.gz ZXNJOLAQOGESGM-RWMBFGLXSA-N 0 1 363.414 1.286 20 50 FDGDMN O=C([O-])[C@@H]1C[C@@H](O)C[N@@H+]1CCP(=O)(c1ccccc1)c1ccccc1 ZINC000740056726 978665552 /nfs/dbraw/zinc/66/55/52/978665552.db2.gz IRMLXGUIOVNQLX-QAPCUYQASA-N 0 1 359.362 1.520 20 50 FDGDMN C[C@H](CNC(=O)NNc1ccc(F)c(C(=O)[O-])c1)C[NH+]1CCOCC1 ZINC001592675721 979090652 /nfs/dbraw/zinc/09/06/52/979090652.db2.gz 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