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)(NS(C)(=O)=O)C(=O)NNc1cc(-c2nn[nH]n2)cc(Cl)n1 ZINC000824165889 608578097 /nfs/dbraw/zinc/57/80/97/608578097.db2.gz CCASSUHAKSPNIC-UHFFFAOYSA-N 0 2 374.814 -0.314 20 50 FBGDLN C[C@@H](NS(C)(=O)=O)C(=O)NNc1cc(-c2nn[nH]n2)cc(Cl)n1 ZINC000824651403 608575539 /nfs/dbraw/zinc/57/55/39/608575539.db2.gz ZIZXJXJFUZDTOK-RXMQYKEDSA-N 0 2 360.787 -0.704 20 50 FBGDLN C[C@H](NS(C)(=O)=O)C(=O)NNc1cc(-c2nn[nH]n2)cc(Cl)n1 ZINC000824651404 608575427 /nfs/dbraw/zinc/57/54/27/608575427.db2.gz ZIZXJXJFUZDTOK-YFKPBYRVSA-N 0 2 360.787 -0.704 20 50 FBGDLN C[C@H](O)c1cn(CC(=O)NNc2cc(-c3nn[nH]n3)cc(Cl)n2)nn1 ZINC000824706074 608627422 /nfs/dbraw/zinc/62/74/22/608627422.db2.gz GLLJSUBROYDOBG-LURJTMIESA-N 0 2 364.757 -0.297 20 50 FBGDLN C[C@@H](O)c1cn(CC(=O)NNc2cc(-c3nn[nH]n3)cc(Cl)n2)nn1 ZINC000824706079 608627430 /nfs/dbraw/zinc/62/74/30/608627430.db2.gz 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ZINC000826223258 608578500 /nfs/dbraw/zinc/57/85/00/608578500.db2.gz GRVAWJSVNPAISR-UHFFFAOYSA-N 0 2 360.787 -0.703 20 50 FBGDLN Cn1c(=O)[nH]cc(C(=O)NNc2cc(-c3nn[nH]n3)cc(Cl)n2)c1=O ZINC000826354559 608579829 /nfs/dbraw/zinc/57/98/29/608579829.db2.gz KNYPAMWRTRQFNM-UHFFFAOYSA-N 0 2 363.725 -0.529 20 50 FBGDLN NC(=O)N1CCC[C@H]1C(=O)NNc1cc(-c2nn[nH]n2)cc(Cl)n1 ZINC000826392016 608625661 /nfs/dbraw/zinc/62/56/61/608625661.db2.gz LABPHVJVFDEDQG-ZETCQYMHSA-N 0 2 351.758 -0.099 20 50 FBGDLN O=C(CCN1C(=O)CCC1=O)NNc1cc(-c2nn[nH]n2)cc(Cl)n1 ZINC000826407018 608572228 /nfs/dbraw/zinc/57/22/28/608572228.db2.gz XGSPXYBKAYKCKE-UHFFFAOYSA-N 0 2 364.753 -0.103 20 50 FBGDLN O=C(CN1CCCNC1=O)NNc1cc(-c2nn[nH]n2)cc(Cl)n1 ZINC000826410337 608576336 /nfs/dbraw/zinc/57/63/36/608576336.db2.gz KLQOSRYSIIKWIJ-UHFFFAOYSA-N 0 2 351.758 -0.227 20 50 FBGDLN O=C(CN1CCCS1(=O)=O)NNc1cc(-c2nn[nH]n2)cc(Cl)n1 ZINC000826411466 608572236 /nfs/dbraw/zinc/57/22/36/608572236.db2.gz ZMAKHTCEDQJFEF-UHFFFAOYSA-N 0 2 372.798 -0.606 20 50 FBGDLN O=C(CN1CCc2cn[nH]c2C1)NNC(=O)c1ccc(-c2nn[nH]n2)cc1 ZINC000826411528 607567812 /nfs/dbraw/zinc/56/78/12/607567812.db2.gz BRNDOAMROQQVLP-UHFFFAOYSA-N 0 2 367.373 -0.591 20 50 FBGDLN O=C(CN1CSCC1=O)NNc1cc(-c2nn[nH]n2)cc(Cl)n1 ZINC000826411549 608573853 /nfs/dbraw/zinc/57/38/53/608573853.db2.gz CUCBLKRIWDXYLO-UHFFFAOYSA-N 0 2 354.783 -0.109 20 50 FBGDLN O=C(CO)NNC(=O)c1ccc(COc2ccccc2-c2nn[nH]n2)o1 ZINC000826414719 609285468 /nfs/dbraw/zinc/28/54/68/609285468.db2.gz GKJBJWPBFUTYSD-UHFFFAOYSA-N 0 2 358.314 -0.208 20 50 FBGDLN O=C(CO)NNC(=O)c1occc1COc1cccc(-c2nn[nH]n2)c1 ZINC000826415299 609285719 /nfs/dbraw/zinc/28/57/19/609285719.db2.gz ZMOWJIGDISNCKG-UHFFFAOYSA-N 0 2 358.314 -0.208 20 50 FBGDLN O=C(Cn1[nH]cc2c(=O)ncnc1-2)NNc1ccc(-c2nn[nH]n2)cc1 ZINC000826423741 607351665 /nfs/dbraw/zinc/35/16/65/607351665.db2.gz DHLOWCWJFNHNSH-UHFFFAOYSA-N 0 2 352.318 -0.605 20 50 FBGDLN O=C(Cn1[nH]cc2c(=O)ncnc1-2)NNc1cccc(-c2nn[nH]n2)c1 ZINC000826423803 607730094 /nfs/dbraw/zinc/73/00/94/607730094.db2.gz HEWCJBGNPKRNNY-UHFFFAOYSA-N 0 2 352.318 -0.605 20 50 FBGDLN O=C(Cn1ccc(=O)[nH]c1=O)NNc1cc(-c2nn[nH]n2)cc(Cl)n1 ZINC000826424403 608576448 /nfs/dbraw/zinc/57/64/48/608576448.db2.gz LAZPSUZTPQAYSE-UHFFFAOYSA-N 0 2 363.725 -0.679 20 50 FBGDLN O=C(Cn1cnc([N+](=O)[O-])n1)NNc1cc(-c2nn[nH]n2)cc(Cl)n1 ZINC000826425728 608628629 /nfs/dbraw/zinc/62/86/29/608628629.db2.gz QKCPAKDUXRWKIZ-UHFFFAOYSA-N 0 2 365.701 -0.442 20 50 FBGDLN O=C(NNc1cc(-c2nn[nH]n2)cc(Cl)n1)[C@H]1CCS(=O)(=O)C1 ZINC000826445370 608572421 /nfs/dbraw/zinc/57/24/21/608572421.db2.gz REBMIUMSRYANLV-LURJTMIESA-N 0 2 357.783 -0.207 20 50 FBGDLN O=C(NNc1cc(-c2nn[nH]n2)cc(Cl)n1)[C@@H]1CCS(=O)(=O)C1 ZINC000826445371 608572485 /nfs/dbraw/zinc/57/24/85/608572485.db2.gz REBMIUMSRYANLV-ZCFIWIBFSA-N 0 2 357.783 -0.207 20 50 FBGDLN CCC(CC)NC(=O)C(=O)NNC(=O)C[NH+]1CCC(NC(=O)[O-])CC1 ZINC000826571464 605737039 /nfs/dbraw/zinc/73/70/39/605737039.db2.gz IQMUHFRNKITGKC-UHFFFAOYSA-N 0 2 357.411 -0.829 20 50 FBGDLN Cc1csc(CC(=O)NNC(=O)C[N@H+](C)[C@H]2CCN(C(=O)[O-])C2)n1 ZINC000830660249 603541718 /nfs/dbraw/zinc/54/17/18/603541718.db2.gz CKFZZQZFLVVRSP-JTQLQIEISA-N 0 2 355.420 -0.174 20 50 FBGDLN Cc1csc(CC(=O)NNC(=O)C[N@@H+](C)[C@H]2CCN(C(=O)[O-])C2)n1 ZINC000830660249 603541716 /nfs/dbraw/zinc/54/17/16/603541716.db2.gz CKFZZQZFLVVRSP-JTQLQIEISA-N 0 2 355.420 -0.174 20 50 FBGDLN Cc1csc(CC(=O)NNC(=O)C[N@H+](C)[C@@H]2CCN(C(=O)[O-])C2)n1 ZINC000830660250 603541051 /nfs/dbraw/zinc/54/10/51/603541051.db2.gz CKFZZQZFLVVRSP-SNVBAGLBSA-N 0 2 355.420 -0.174 20 50 FBGDLN Cc1csc(CC(=O)NNC(=O)C[N@@H+](C)[C@@H]2CCN(C(=O)[O-])C2)n1 ZINC000830660250 603541047 /nfs/dbraw/zinc/54/10/47/603541047.db2.gz CKFZZQZFLVVRSP-SNVBAGLBSA-N 0 2 355.420 -0.174 20 50 FBGDLN Cc1csc(CC(=O)NNC(=O)C[N@@H+]2CC[C@H](N(C)C(=O)[O-])C2)n1 ZINC000830660395 603840497 /nfs/dbraw/zinc/84/04/97/603840497.db2.gz GAIOMEABMHFSSH-JTQLQIEISA-N 0 2 355.420 -0.174 20 50 FBGDLN Cc1csc(CC(=O)NNC(=O)C[N@H+]2CC[C@H](N(C)C(=O)[O-])C2)n1 ZINC000830660395 603840496 /nfs/dbraw/zinc/84/04/96/603840496.db2.gz GAIOMEABMHFSSH-JTQLQIEISA-N 0 2 355.420 -0.174 20 50 FBGDLN Cc1csc(CC(=O)NNC(=O)C[N@@H+]2CC[C@@H](N(C)C(=O)[O-])C2)n1 ZINC000830660396 603840494 /nfs/dbraw/zinc/84/04/94/603840494.db2.gz GAIOMEABMHFSSH-SNVBAGLBSA-N 0 2 355.420 -0.174 20 50 FBGDLN Cc1csc(CC(=O)NNC(=O)C[N@H+]2CC[C@@H](N(C)C(=O)[O-])C2)n1 ZINC000830660396 603840493 /nfs/dbraw/zinc/84/04/93/603840493.db2.gz GAIOMEABMHFSSH-SNVBAGLBSA-N 0 2 355.420 -0.174 20 50 FBGDLN Cc1csc(CC(=O)NNC(=O)C[N@H+]2CCC[C@H]2CNC(=O)[O-])n1 ZINC000830660459 603569905 /nfs/dbraw/zinc/56/99/05/603569905.db2.gz HDKVRSCOPNQNSO-JTQLQIEISA-N 0 2 355.420 -0.127 20 50 FBGDLN Cc1csc(CC(=O)NNC(=O)C[N@@H+]2CCC[C@H]2CNC(=O)[O-])n1 ZINC000830660459 603569904 /nfs/dbraw/zinc/56/99/04/603569904.db2.gz HDKVRSCOPNQNSO-JTQLQIEISA-N 0 2 355.420 -0.127 20 50 FBGDLN Cc1csc(CC(=O)NNC(=O)C[N@H+]2CCC[C@@H]2CNC(=O)[O-])n1 ZINC000830660460 603569698 /nfs/dbraw/zinc/56/96/98/603569698.db2.gz HDKVRSCOPNQNSO-SNVBAGLBSA-N 0 2 355.420 -0.127 20 50 FBGDLN Cc1csc(CC(=O)NNC(=O)C[N@@H+]2CCC[C@@H]2CNC(=O)[O-])n1 ZINC000830660460 603569696 /nfs/dbraw/zinc/56/96/96/603569696.db2.gz HDKVRSCOPNQNSO-SNVBAGLBSA-N 0 2 355.420 -0.127 20 50 FBGDLN Cc1csc(CC(=O)NNC(=O)C[N@@H+](CC(=O)[O-])C2CCOCC2)n1 ZINC000832989955 601045711 /nfs/dbraw/zinc/04/57/11/601045711.db2.gz WLGQSVVLZVKGMX-UHFFFAOYSA-N 0 2 370.431 -0.293 20 50 FBGDLN Cc1csc(CC(=O)NNC(=O)C[N@H+](CC(=O)[O-])C2CCOCC2)n1 ZINC000832989955 601045709 /nfs/dbraw/zinc/04/57/09/601045709.db2.gz WLGQSVVLZVKGMX-UHFFFAOYSA-N 0 2 370.431 -0.293 20 50 FBGDLN C[C@@H](C(=O)NNC(=O)NC1CCN(C(=O)[O-])CC1)[NH+]1CCSCC1 ZINC000833791025 605842662 /nfs/dbraw/zinc/84/26/62/605842662.db2.gz SKFMEJYVOBNXHI-JTQLQIEISA-N 0 2 359.452 -0.104 20 50 FBGDLN C[C@H](C(=O)NNC(=O)NC1CCN(C(=O)[O-])CC1)[NH+]1CCSCC1 ZINC000833791026 605842824 /nfs/dbraw/zinc/84/28/24/605842824.db2.gz SKFMEJYVOBNXHI-SNVBAGLBSA-N 0 2 359.452 -0.104 20 50 FBGDLN O=C([O-])N1CCC(NC(=O)NNC(=O)[C@H]2CCn3c[nH+]cc3C2)CC1 ZINC000834044741 605844327 /nfs/dbraw/zinc/84/43/27/605844327.db2.gz HYLRDCWVCRUEDQ-JTQLQIEISA-N 0 2 350.379 -0.082 20 50 FBGDLN O=C([O-])N1CCC(NC(=O)NNC(=O)[C@@H]2CCn3c[nH+]cc3C2)CC1 ZINC000834044743 605844306 /nfs/dbraw/zinc/84/43/06/605844306.db2.gz HYLRDCWVCRUEDQ-SNVBAGLBSA-N 0 2 350.379 -0.082 20 50 FBGDLN O=C([O-])NCC(=O)NNC(=O)[C@H](c1ccccc1)[NH+]1CCC(O)CC1 ZINC000834200795 605488055 /nfs/dbraw/zinc/48/80/55/605488055.db2.gz BCJPXQFKSUNTOY-AWEZNQCLSA-N 0 2 350.375 -0.401 20 50 FBGDLN O=C([O-])NCC(=O)NNC(=O)[C@@H](c1ccccc1)[NH+]1CCC(O)CC1 ZINC000834200811 605488273 /nfs/dbraw/zinc/48/82/73/605488273.db2.gz BCJPXQFKSUNTOY-CQSZACIVSA-N 0 2 350.375 -0.401 20 50 FBGDLN O=C([O-])NCC(=O)NNC(=O)c1cccc(NC(=O)CCn2cc[nH+]c2)c1 ZINC000834203407 605461830 /nfs/dbraw/zinc/46/18/30/605461830.db2.gz STPFZZZZQFKFIT-UHFFFAOYSA-N 0 2 374.357 -0.060 20 50 FBGDLN O=C([O-])NCC(=O)NNC(=O)NCc1ccccc1C[NH+]1CCOCC1 ZINC000834204527 605493463 /nfs/dbraw/zinc/49/34/63/605493463.db2.gz FSHGZFRXFNTXOU-UHFFFAOYSA-N 0 2 365.390 -0.383 20 50 FBGDLN O=C([O-])NCCC(=O)NNC(=O)[C@H]1C[N@@H+](Cc2ccccc2)CCO1 ZINC000834226816 605844219 /nfs/dbraw/zinc/84/42/19/605844219.db2.gz CUDGXMKOSHXJFO-CYBMUJFWSA-N 0 2 350.375 -0.308 20 50 FBGDLN O=C([O-])NCCC(=O)NNC(=O)[C@H]1C[N@H+](Cc2ccccc2)CCO1 ZINC000834226816 605844216 /nfs/dbraw/zinc/84/42/16/605844216.db2.gz CUDGXMKOSHXJFO-CYBMUJFWSA-N 0 2 350.375 -0.308 20 50 FBGDLN O=C([O-])NCCC(=O)NNC(=O)[C@@H]1C[N@@H+](Cc2ccccc2)CCO1 ZINC000834226817 605844388 /nfs/dbraw/zinc/84/43/88/605844388.db2.gz CUDGXMKOSHXJFO-ZDUSSCGKSA-N 0 2 350.375 -0.308 20 50 FBGDLN O=C([O-])NCCC(=O)NNC(=O)[C@@H]1C[N@H+](Cc2ccccc2)CCO1 ZINC000834226817 605844384 /nfs/dbraw/zinc/84/43/84/605844384.db2.gz CUDGXMKOSHXJFO-ZDUSSCGKSA-N 0 2 350.375 -0.308 20 50 FBGDLN