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([N-]NC(=O)N1CCOCC1)c1c(F)cc(-c2nn[n-]n2)cc1F ZINC000823277615 606675640 /nfs/dbraw/zinc/67/56/40/606675640.db2.gz RXEOPKJGVOBGOW-UHFFFAOYSA-N -2 3 353.289 -0.169 20 50 FBGDHL O=C([N-]NC(=O)C(=O)N1CCCC1)c1c(F)cc(-c2nn[n-]n2)cc1F ZINC000823277636 606676387 /nfs/dbraw/zinc/67/63/87/606676387.db2.gz TUSHBTTYMQPWSH-UHFFFAOYSA-N -2 3 365.300 -0.472 20 50 FBGDHL O=C(N[N-]S(=O)(=O)c1cccc([N+](=O)[O-])c1-c1nnn[n-]1)C1CCC1 ZINC000823281245 607156187 /nfs/dbraw/zinc/15/61/87/607156187.db2.gz PVMUEAHGRANUBY-UHFFFAOYSA-N -2 3 367.347 -0.116 20 50 FBGDHL O=C([O-])Cn1cc(C=NNC(=O)COc2ccccc2-c2nn[n-]n2)nn1 ZINC000823387216 607171784 /nfs/dbraw/zinc/17/17/84/607171784.db2.gz FZYWXNSWGFGLSV-UHFFFAOYSA-N -2 3 371.317 -0.928 20 50 FBGDHL O=C([O-])Cn1cc(C=NNC(=O)COc2ccccc2-c2nnn[n-]2)nn1 ZINC000823387216 607171783 /nfs/dbraw/zinc/17/17/83/607171783.db2.gz FZYWXNSWGFGLSV-UHFFFAOYSA-N -2 3 371.317 -0.928 20 50 FBGDHL O=C([O-])Cn1cc(C=NNC(=O)COc2ccc(-c3nn[n-]n3)cc2)nn1 ZINC000823387791 607171739 /nfs/dbraw/zinc/17/17/39/607171739.db2.gz YCNRPDVGGOWFQR-UHFFFAOYSA-N -2 3 371.317 -0.928 20 50 FBGDHL CC(=O)Nc1cncc(C(=O)[N-]NC(=O)[C@H]2CN(C(=O)[O-])CCO2)c1 ZINC000823623002 605531255 /nfs/dbraw/zinc/53/12/55/605531255.db2.gz LPUFIERNJXUWFR-LLVKDONJSA-N -2 3 351.319 -0.820 20 50 FBGDHL CC(=O)Nc1cncc(C(=O)[N-]NC(=O)[C@@H]2CN(C(=O)[O-])CCO2)c1 ZINC000823623003 605530785 /nfs/dbraw/zinc/53/07/85/605530785.db2.gz LPUFIERNJXUWFR-NSHDSACASA-N -2 3 351.319 -0.820 20 50 FBGDHL CC(=O)Nc1cncc(C(=O)[N-]NC(=O)C[C@@H]2CN(C(=O)[O-])CCO2)c1 ZINC000823623688 605533912 /nfs/dbraw/zinc/53/39/12/605533912.db2.gz RXNFMFIFYSIDNL-GFCCVEGCSA-N -2 3 365.346 -0.430 20 50 FBGDHL CC(=O)Nc1cncc(C(=O)[N-]NC(=O)C[C@H]2CN(C(=O)[O-])CCO2)c1 ZINC000823623694 605533720 /nfs/dbraw/zinc/53/37/20/605533720.db2.gz RXNFMFIFYSIDNL-LBPRGKRZSA-N -2 3 365.346 -0.430 20 50 FBGDHL CC(C)(C)OC(=O)NCC(=O)N[N-]C(=O)c1ccc(-c2nn[n-]n2)cn1 ZINC000824108824 609397807 /nfs/dbraw/zinc/39/78/07/609397807.db2.gz LBOBNHLKAXQOAO-UHFFFAOYSA-N -2 3 362.350 -0.453 20 50 FBGDHL CCCn1cc(C(=O)[N-]NC(=O)COc2ccc(-c3nn[n-]n3)cc2)nn1 ZINC000825356967 608266885 /nfs/dbraw/zinc/26/68/85/608266885.db2.gz SGJUJWMVJAYKBF-UHFFFAOYSA-N -2 3 371.361 -0.292 20 50 FBGDHL CN(C)c1cnc(C(=O)[N-]NC(=O)c2ccc(-c3nn[n-]n3)cc2)cn1 ZINC000825883518 609501149 /nfs/dbraw/zinc/50/11/49/609501149.db2.gz JEPCBWDWKQGNMG-UHFFFAOYSA-N -2 3 353.346 -0.203 20 50 FBGDHL CN(C)c1cnc(C(=O)[N-]NC(=O)c2ccc(-c3nnn[n-]3)cc2)cn1 ZINC000825883518 609501147 /nfs/dbraw/zinc/50/11/47/609501147.db2.gz JEPCBWDWKQGNMG-UHFFFAOYSA-N -2 3 353.346 -0.203 20 50 FBGDHL CN(C)c1cnc(C(=O)[N-]NC(=O)c2cccc(-c3nn[n-]n3)c2)cn1 ZINC000825884297 609501158 /nfs/dbraw/zinc/50/11/58/609501158.db2.gz YTRIXCJWJBZBPI-UHFFFAOYSA-N -2 3 353.346 -0.203 20 50 FBGDHL CN(C)c1cnc(C(=O)[N-]NC(=O)c2cccc(-c3nnn[n-]3)c2)cn1 ZINC000825884297 609501156 /nfs/dbraw/zinc/50/11/56/609501156.db2.gz YTRIXCJWJBZBPI-UHFFFAOYSA-N -2 3 353.346 -0.203 20 50 FBGDHL C[C@H]1OC(C)(C)N(C(=O)[O-])[C@@H]1CNC(=O)N[N-]C(=O)c1cnn(C)c1 ZINC000826127157 604893830 /nfs/dbraw/zinc/89/38/30/604893830.db2.gz ROJCXDARJDIMHT-PSASIEDQSA-N -2 3 354.367 -0.133 20 50 FBGDHL C[C@H]1OC(C)(C)N(C(=O)[O-])[C@H]1CNC(=O)N[N-]C(=O)c1cnn(C)c1 ZINC000826127164 604893856 /nfs/dbraw/zinc/89/38/56/604893856.db2.gz ROJCXDARJDIMHT-SCZZXKLOSA-N -2 3 354.367 -0.133 20 50 FBGDHL C[C@@H]1OC(C)(C)N(C(=O)[O-])[C@@H]1CNC(=O)N[N-]C(=O)c1cnn(C)c1 ZINC000826127166 604894083 /nfs/dbraw/zinc/89/40/83/604894083.db2.gz ROJCXDARJDIMHT-WCBMZHEXSA-N -2 3 354.367 -0.133 20 50 FBGDHL C[C@@H]1OC(C)(C)N(C(=O)[O-])[C@H]1CNC(=O)N[N-]C(=O)c1cnn(C)c1 ZINC000826127167 604893789 /nfs/dbraw/zinc/89/37/89/604893789.db2.gz ROJCXDARJDIMHT-WPRPVWTQSA-N -2 3 354.367 -0.133 20 50 FBGDHL Cc1c(C=C(C#N)C(=O)OCc2n[nH]c(=O)[n-]2)cc(-c2nn[n-]n2)n1C ZINC000826235131 608440125 /nfs/dbraw/zinc/44/01/25/608440125.db2.gz CIIVWYSDTJDEOF-OQFOIZHKSA-N -2 3 355.318 -0.012 20 50 FBGDHL Cc1c(C=C(C#N)C(=O)OCc2n[nH]c(=O)[n-]2)cc(-c2nn[n-]n2)n1C ZINC000826235132 608440344 /nfs/dbraw/zinc/44/03/44/608440344.db2.gz CIIVWYSDTJDEOF-YCRREMRBSA-N -2 3 355.318 -0.012 20 50 FBGDHL Cc1cc(C(=O)[N-]NC(=O)COc2ccc(-c3nn[n-]n3)cc2)ncn1 ZINC000826259965 607965161 /nfs/dbraw/zinc/96/51/61/607965161.db2.gz OQFYUCYKILUPST-UHFFFAOYSA-N -2 3 354.330 -0.195 20 50 FBGDHL Cc1cccc(S(=O)(=O)[N-]NC(=O)C(=O)NC(C)C)c1-c1nn[n-]n1 ZINC000826303446 607534762 /nfs/dbraw/zinc/53/47/62/607534762.db2.gz PLIQBBCEIBKTIB-UHFFFAOYSA-N -2 3 367.391 -0.991 20 50 FBGDHL Cc1cccc(S(=O)(=O)[N-]NC(=O)C(=O)NC(C)C)c1-c1nnn[n-]1 ZINC000826303446 607534761 /nfs/dbraw/zinc/53/47/61/607534761.db2.gz PLIQBBCEIBKTIB-UHFFFAOYSA-N -2 3 367.391 -0.991 20 50 FBGDHL Cc1cccc(S(=O)(=O)[N-][N-]C(=O)c2cnccn2)c1-c1nn[n-]n1 ZINC000826304107 607535148 /nfs/dbraw/zinc/53/51/48/607535148.db2.gz WRBXJHJDQOHJBU-UHFFFAOYSA-N -3 3 360.359 -0.412 20 50 FBGDHL Cc1cccc(S(=O)(=O)[N-][N-]C(=O)c2cnccn2)c1-c1nnn[n-]1 ZINC000826304107 607535147 /nfs/dbraw/zinc/53/51/47/607535147.db2.gz WRBXJHJDQOHJBU-UHFFFAOYSA-N -3 3 360.359 -0.412 20 50 FBGDHL Cc1cccc(S(=O)(=O)[N-]NC(=O)c2cnn(C)c2)c1-c1nn[n-]n1 ZINC000826304145 607536770 /nfs/dbraw/zinc/53/67/70/607536770.db2.gz YGPMICSUPRGLQX-UHFFFAOYSA-N -2 3 362.375 -0.468 20 50 FBGDHL Cc1cnc(N)c(S(=O)(=O)[N-]NC(=O)c2ccc(-c3nn[n-]n3)cc2)c1 ZINC000826319038 608293397 /nfs/dbraw/zinc/29/33/97/608293397.db2.gz LSDPUZSLIUPIQD-UHFFFAOYSA-N -2 3 374.386 -0.224 20 50 FBGDHL Cc1cnc(N)c(S(=O)(=O)[N-]NC(=O)c2ccc(-c3nnn[n-]3)cc2)c1 ZINC000826319038 608293395 /nfs/dbraw/zinc/29/33/95/608293395.db2.gz LSDPUZSLIUPIQD-UHFFFAOYSA-N -2 3 374.386 -0.224 20 50 FBGDHL Cc1cnc(N)c(S(=O)(=O)[N-]NC(=O)c2cccc(-c3nn[n-]n3)c2)c1 ZINC000826319199 608293106 /nfs/dbraw/zinc/29/31/06/608293106.db2.gz RSPWUFWTTZTTDE-UHFFFAOYSA-N -2 3 374.386 -0.224 20 50 FBGDHL Cc1cnc(N)c(S(=O)(=O)[N-]NC(=O)c2cccc(-c3nnn[n-]3)c2)c1 ZINC000826319199 608293104 /nfs/dbraw/zinc/29/31/04/608293104.db2.gz RSPWUFWTTZTTDE-UHFFFAOYSA-N -2 3 374.386 -0.224 20 50 FBGDHL Cn1cc([N+](=O)[O-])c(C(=O)[N-]NC(=O)c2ccc(-c3nn[n-]n3)cc2)n1 ZINC000826362674 608278937 /nfs/dbraw/zinc/27/89/37/608278937.db2.gz CVHLXMRYXMEQDA-UHFFFAOYSA-N -2 3 357.290 -0.417 20 50 FBGDHL Cn1cc([N+](=O)[O-])c(C(=O)[N-]NC(=O)c2ccc(-c3nnn[n-]3)cc2)n1 ZINC000826362674 608278935 /nfs/dbraw/zinc/27/89/35/608278935.db2.gz CVHLXMRYXMEQDA-UHFFFAOYSA-N -2 3 357.290 -0.417 20 50 FBGDHL Cn1cc([N+](=O)[O-])c(C(=O)[N-]NC(=O)c2cccc(-c3nn[n-]n3)c2)n1 ZINC000826362966 608279052 /nfs/dbraw/zinc/27/90/52/608279052.db2.gz PZWGAKGPRDCCSI-UHFFFAOYSA-N -2 3 357.290 -0.417 20 50 FBGDHL Cn1cc([N+](=O)[O-])c(C(=O)[N-]NC(=O)c2cccc(-c3nnn[n-]3)c2)n1 ZINC000826362966 608279049 /nfs/dbraw/zinc/27/90/49/608279049.db2.gz PZWGAKGPRDCCSI-UHFFFAOYSA-N -2 3 357.290 -0.417 20 50 FBGDHL Cn1ncc([N+](=O)[O-])c1C(=O)[N-]NC(=O)c1ccc(-c2nn[n-]n2)cc1 ZINC000826366659 608341257 /nfs/dbraw/zinc/34/12/57/608341257.db2.gz SHWGIRKYEWZCBU-UHFFFAOYSA-N -2 3 357.290 -0.417 20 50 FBGDHL Cn1ncc([N+](=O)[O-])c1C(=O)[N-]NC(=O)c1ccc(-c2nnn[n-]2)cc1 ZINC000826366659 608341255 /nfs/dbraw/zinc/34/12/55/608341255.db2.gz SHWGIRKYEWZCBU-UHFFFAOYSA-N -2 3 357.290 -0.417 20 50 FBGDHL Cn1ncc([N+](=O)[O-])c1C(=O)[N-]NC(=O)c1cccc(-c2nn[n-]n2)c1 ZINC000826366757 608344653 /nfs/dbraw/zinc/34/46/53/608344653.db2.gz WCUWUTCQQVMKKC-UHFFFAOYSA-N -2 3 357.290 -0.417 20 50 FBGDHL Cn1ncc([N+](=O)[O-])c1C(=O)[N-]NC(=O)c1cccc(-c2nnn[n-]2)c1 ZINC000826366757 608344652 /nfs/dbraw/zinc/34/46/52/608344652.db2.gz WCUWUTCQQVMKKC-UHFFFAOYSA-N -2 3 357.290 -0.417 20 50 FBGDHL NC(=O)c1ccc(C(=O)[N-]NC(=O)COc2ccc(-c3nn[n-]n3)cc2)o1 ZINC000826392899 607575521 /nfs/dbraw/zinc/57/55/21/607575521.db2.gz RVDKBWOCRDXVGE-UHFFFAOYSA-N -2 3 371.313 -0.601 20 50 FBGDHL NC(=O)c1cccc(C(=O)[N-]NC(=O)c2cccc(-c3nn[n-]n3)c2)n1 ZINC000826393349 609415471 /nfs/dbraw/zinc/41/54/71/609415471.db2.gz OFRSFLYTQSPCJB-UHFFFAOYSA-N -2 3 352.314 -0.565 20 50 FBGDHL NC(=O)c1cccc(C(=O)[N-]NC(=O)c2cccc(-c3nnn[n-]3)c2)n1 ZINC000826393349 609415469 /nfs/dbraw/zinc/41/54/69/609415469.db2.gz OFRSFLYTQSPCJB-UHFFFAOYSA-N -2 3 352.314 -0.565 20 50 FBGDHL NC(=O)c1cccc(C(=O)[N-]NC(=O)c2ccc(-c3nn[n-]n3)cc2)n1 ZINC000826393360 609415710 /nfs/dbraw/zinc/41/57/10/609415710.db2.gz OUABWHHUCONCHR-UHFFFAOYSA-N -2 3 352.314 -0.565 20 50 FBGDHL NC(=O)c1cccc(C(=O)[N-]NC(=O)c2ccc(-c3nnn[n-]3)cc2)n1 ZINC000826393360 609415707 /nfs/dbraw/zinc/41/57/07/609415707.db2.gz OUABWHHUCONCHR-UHFFFAOYSA-N -2 3 352.314 -0.565 20 50 FBGDHL O=C(CO)N[N-]C(=O)c1ccc(COc2ccccc2-c2nn[n-]n2)o1 ZINC000826414719 609285470 /nfs/dbraw/zinc/28/54/70/609285470.db2.gz GKJBJWPBFUTYSD-UHFFFAOYSA-N -2 3 358.314 -0.208 20 50 FBGDHL O=C(CO)N[N-]C(=O)c1ccc(COc2ccccc2-c2nnn[n-]2)o1 ZINC000826414719 609285469 /nfs/dbraw/zinc/28/54/69/609285469.db2.gz GKJBJWPBFUTYSD-UHFFFAOYSA-N -2 3 358.314 -0.208 20 50 FBGDHL O=C(CO)N[N-]C(=O)c1occc1COc1cccc(-c2nn[n-]n2)c1 ZINC000826415299 609285722 /nfs/dbraw/zinc/28/57/22/609285722.db2.gz ZMOWJIGDISNCKG-UHFFFAOYSA-N -2 3 358.314 -0.208 20 50 FBGDHL O=C(CO)N[N-]C(=O)c1occc1COc1cccc(-c2nnn[n-]2)c1 ZINC000826415299 609285720 /nfs/dbraw/zinc/28/57/20/609285720.db2.gz ZMOWJIGDISNCKG-UHFFFAOYSA-N -2 3 358.314 -0.208 20 50 FBGDHL O=C(CSc1n[nH]c(=O)[n-]c1=O)NN=Cc1ccccc1-c1nn[n-]n1 ZINC000826420767 607885696 /nfs/dbraw/zinc/88/56/96/607885696.db2.gz BCVIVQQZOVZYJV-UHFFFAOYSA-N -2 3 373.358 -0.295 20 50 FBGDHL O=C(CSc1n[nH]c(=O)[n-]c1=O)NN=Cc1ccccc1-c1nnn[n-]1 ZINC000826420767 607885695 /nfs/dbraw/zinc/88/56/95/607885695.db2.gz BCVIVQQZOVZYJV-UHFFFAOYSA-N -2 3 373.358 -0.295 20 50 FBGDHL O=C(Cn1[n-]cc2c(=O)ncnc1-2)NNc1cccc(-c2nn[n-]n2)c1 ZINC000826423803 607730098 /nfs/dbraw/zinc/73/00/98/607730098.db2.gz HEWCJBGNPKRNNY-UHFFFAOYSA-N -2 3 352.318 -0.605 20 50 FBGDHL O=C(Cn1[n-]cc2c(=O)ncnc1-2)NNc1cccc(-c2nnn[n-]2)c1 ZINC000826423803 607730096 /nfs/dbraw/zinc/73/00/96/607730096.db2.gz HEWCJBGNPKRNNY-UHFFFAOYSA-N -2 3 352.318 -0.605 20 50 FBGDHL CCn1cnc(S(=O)(=O)[N-][N-]C(=O)NC2CCN(C(=O)[O-])CC2)c1 ZINC000827706631 603874110 /nfs/dbraw/zinc/87/41/10/603874110.db2.gz LIHNQBVAVCBLIR-UHFFFAOYSA-N -3 3 360.396 -0.462 20 50 FBGDHL COC(=O)c1cc(C(=O)[N-]NC(=O)NC2CCN(C(=O)[O-])CC2)ccn1 ZINC000828739312 603539125 /nfs/dbraw/zinc/53/91/25/603539125.db2.gz NEWHCHOLPVFIMM-UHFFFAOYSA-N -2 3 365.346 -0.045 20 50 FBGDHL Cc1nn(CC(F)(F)F)cc1C(=O)[N-]NC(=O)NCCNC(=O)[O-] ZINC000830870539 604357118 /nfs/dbraw/zinc/35/71/18/604357118.db2.gz KGXUTXQACAQBAK-UHFFFAOYSA-N -2 3 352.273 -0.035 20 50 FBGDHL COCCCNC(=O)[N-][N-]S(=O)(=O)c1sc(C(=O)[O-])cc1OC ZINC000831696791 601202688 /nfs/dbraw/zinc/20/26/88/601202688.db2.gz NFWQEISDRAQSGV-UHFFFAOYSA-N -3 3 367.405 -0.016 20 50 FBGDHL O=C([O-])N1C[C@H](O)C[C@@H]1C(=O)N[N-]C(=O)c1cnn(-c2ccccc2)c1 ZINC000831736902 603792585 /nfs/dbraw/zinc/79/25/85/603792585.db2.gz XNDUYOPULFGUPZ-CHWSQXEVSA-N -2 3 359.342 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