smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccncc1NCc1c([O-])ccc2ccccc21 ZINC000071413405 176158677 /nfs/dbraw/zinc/15/86/77/176158677.db2.gz JKDHKLWZTKVRRY-UHFFFAOYSA-N -1 3 264.328 3.861 10 10 CHCEHM CCc1ccc([O-])c([C@@H]2CC(c3ccc(C)cc3)=NN2)c1 ZINC000020390251 171179028 /nfs/dbraw/zinc/17/90/28/171179028.db2.gz WVMSHIHARORDEO-KRWDZBQOSA-N -1 3 280.371 3.702 10 10 CHCEHM CC(C)c1ccc([O-])c([C@@H]2CC(c3ccccc3)=NN2)c1 ZINC000020390316 171179184 /nfs/dbraw/zinc/17/91/84/171179184.db2.gz NUJLRQXDONEZCK-KRWDZBQOSA-N -1 3 280.371 3.954 10 10 CHCEHM Cc1ccc([C@@H]2CC(c3ccc(Cl)cc3)=NN2)c([O-])c1 ZINC000020390491 171179335 /nfs/dbraw/zinc/17/93/35/171179335.db2.gz NTGCWZIWHZPVKU-HNNXBMFYSA-N -1 3 286.762 3.793 10 10 CHCEHM C[C@H](Nc1cc(F)ccc1F)c1ccc(F)cc1[O-] ZINC000062744792 525643459 /nfs/dbraw/zinc/64/34/59/525643459.db2.gz QCWSHMQZDAXXBH-QMMMGPOBSA-N -1 3 267.250 3.983 10 10 CHCEHM C[C@@H](NCc1cc(Cl)cc(Cl)c1[O-])c1ccncc1 ZINC000020121431 171000093 /nfs/dbraw/zinc/00/00/93/171000093.db2.gz KZGQRUWERXCNBU-SECBINFHSA-N -1 3 297.185 3.945 10 10 CHCEHM CC(C)c1nn(C)cc1N[C@@H](C)c1cc(F)ccc1[O-] ZINC000280828743 519883707 /nfs/dbraw/zinc/88/37/07/519883707.db2.gz KUMYRRSHABUTLE-JTQLQIEISA-N -1 3 277.343 3.561 10 10 CHCEHM CC(C)c1nn(C)cc1N[C@H](C)c1cc(F)ccc1[O-] ZINC000280828745 519883802 /nfs/dbraw/zinc/88/38/02/519883802.db2.gz KUMYRRSHABUTLE-SNVBAGLBSA-N -1 3 277.343 3.561 10 10 CHCEHM Cc1ccc([C@H](C)N[C@@H](C)c2ccc(F)cc2[O-])o1 ZINC000062746525 525933993 /nfs/dbraw/zinc/93/39/93/525933993.db2.gz ISKYKSABEYUGNO-QWRGUYRKSA-N -1 3 263.312 3.845 10 10 CHCEHM CCc1ccc([O-])c([C@H]2CC(c3ccc(F)cc3)=NN2)c1 ZINC000020390266 171178912 /nfs/dbraw/zinc/17/89/12/171178912.db2.gz VGIXHYVZPPDIAX-MRXNPFEDSA-N -1 3 284.334 3.532 10 10 CHCEHM CC(C)c1nn(C)cc1N[C@@H](C)c1ccc(F)cc1[O-] ZINC000280429837 519883728 /nfs/dbraw/zinc/88/37/28/519883728.db2.gz BVBRAKYWALCULG-JTQLQIEISA-N -1 3 277.343 3.561 10 10 CHCEHM [O-]c1c(F)cccc1CNc1ccc(Cl)c(F)c1 ZINC000083515472 178546542 /nfs/dbraw/zinc/54/65/42/178546542.db2.gz CZKGHHANNUAWHR-UHFFFAOYSA-N -1 3 269.678 3.936 10 10 CHCEHM CCOc1ccc(NCc2cccc(F)c2[O-])cc1OC ZINC000164978800 331305443 /nfs/dbraw/zinc/30/54/43/331305443.db2.gz VLKTYXFIEVMYAF-UHFFFAOYSA-N -1 3 291.322 3.551 10 10 CHCEHM [O-]c1c(F)cccc1CNc1cc(Cl)ccc1F ZINC000083515449 178546245 /nfs/dbraw/zinc/54/62/45/178546245.db2.gz GENSHKBYDPPCGX-UHFFFAOYSA-N -1 3 269.678 3.936 10 10 CHCEHM [O-]c1ccc(Cl)cc1CNc1cccc(F)c1F ZINC000040230067 174209222 /nfs/dbraw/zinc/20/92/22/174209222.db2.gz KJVNZAKAZGZBAF-UHFFFAOYSA-N -1 3 269.678 3.936 10 10 CHCEHM CC1(C)Oc2ccc(NCc3cccc(F)c3[O-])cc2O1 ZINC000164951079 331305406 /nfs/dbraw/zinc/30/54/06/331305406.db2.gz WUOPXSCLSUURGP-UHFFFAOYSA-N -1 3 289.306 3.651 10 10 CHCEHM [O-]c1c(F)cccc1CNc1ccc(Cl)cc1 ZINC000083385626 178394928 /nfs/dbraw/zinc/39/49/28/178394928.db2.gz DUQZDFFZKRRBAA-UHFFFAOYSA-N -1 3 251.688 3.797 10 10 CHCEHM CC(C)c1ccc([O-])c([C@H]2CC(c3ccccc3)=NN2)c1 ZINC000020390323 171179271 /nfs/dbraw/zinc/17/92/71/171179271.db2.gz NUJLRQXDONEZCK-QGZVFWFLSA-N -1 3 280.371 3.954 10 10 CHCEHM [O-]c1c(F)cccc1CNc1ccccc1Cl ZINC000083385631 178394908 /nfs/dbraw/zinc/39/49/08/178394908.db2.gz OIBMUOBMSFVXLZ-UHFFFAOYSA-N -1 3 251.688 3.797 10 10 CHCEHM COc1ccc(F)cc1[C@H](C)NCc1cccc(F)c1[O-] ZINC000164994676 331305694 /nfs/dbraw/zinc/30/56/94/331305694.db2.gz ZUHGXFSVRFRPCV-JTQLQIEISA-N -1 3 293.313 3.530 10 10 CHCEHM Cc1ccc([C@H]2CC(c3cc(Cl)ccc3[O-])=NN2)cc1 ZINC000008550522 170339849 /nfs/dbraw/zinc/33/98/49/170339849.db2.gz XIEFVYINZWPHST-CQSZACIVSA-N -1 3 286.762 3.793 10 10 CHCEHM Cc1ccc([C@@H]2CC(c3cc(Cl)ccc3[O-])=NN2)cc1 ZINC000008550455 170339973 /nfs/dbraw/zinc/33/99/73/170339973.db2.gz XIEFVYINZWPHST-AWEZNQCLSA-N -1 3 286.762 3.793 10 10 CHCEHM Cc1ccc(C2=NN[C@@H](c3cc(C(C)C)ccc3[O-])C2)o1 ZINC000020390371 171178734 /nfs/dbraw/zinc/17/87/34/171178734.db2.gz ZMVGPUVVUQPODX-CQSZACIVSA-N -1 3 284.359 3.856 10 10 CHCEHM Cc1ccc(NCc2cc(Cl)ccc2[O-])c(C)c1O ZINC000037130583 172974213 /nfs/dbraw/zinc/97/42/13/172974213.db2.gz WOLKSJOVKWUMCC-UHFFFAOYSA-N -1 3 277.751 3.980 10 10 CHCEHM Cc1ccc([C@H](C)N[C@H](C)c2ccc(F)cc2[O-])o1 ZINC000062746527 525943908 /nfs/dbraw/zinc/94/39/08/525943908.db2.gz ISKYKSABEYUGNO-MNOVXSKESA-N -1 3 263.312 3.845 10 10 CHCEHM CCc1ccc([O-])c([C@H]2CC(c3ccc(C)cc3)=NN2)c1 ZINC000020390256 171178679 /nfs/dbraw/zinc/17/86/79/171178679.db2.gz WVMSHIHARORDEO-QGZVFWFLSA-N -1 3 280.371 3.702 10 10 CHCEHM CCc1ccc([O-])c([C@@H]2CC(c3ccc(F)cc3)=NN2)c1 ZINC000020390261 171179262 /nfs/dbraw/zinc/17/92/62/171179262.db2.gz VGIXHYVZPPDIAX-INIZCTEOSA-N -1 3 284.334 3.532 10 10 CHCEHM Cc1ccc([C@H]2CC(c3ccc(Cl)cc3)=NN2)c([O-])c1 ZINC000020390496 171179722 /nfs/dbraw/zinc/17/97/22/171179722.db2.gz NTGCWZIWHZPVKU-OAHLLOKOSA-N -1 3 286.762 3.793 10 10 CHCEHM C[C@@H](Nc1cc(F)ccc1F)c1ccc(F)cc1[O-] ZINC000062744793 525698934 /nfs/dbraw/zinc/69/89/34/525698934.db2.gz QCWSHMQZDAXXBH-MRVPVSSYSA-N -1 3 267.250 3.983 10 10 CHCEHM Cc1nn(C(C)C)cc1NCc1cc(Cl)ccc1[O-] ZINC000725242427 570254740 /nfs/dbraw/zinc/25/47/40/570254740.db2.gz CXNNMRXSMFQXDG-UHFFFAOYSA-N -1 3 279.771 3.744 10 10 CHCEHM [O-]c1ccc(Cl)cc1CN[C@@H]1CCOc2ccccc21 ZINC000037074372 260066967 /nfs/dbraw/zinc/06/69/67/260066967.db2.gz POCUOUYKXOXGEN-CQSZACIVSA-N -1 3 289.762 3.659 10 10 CHCEHM [O-]c1ccc(F)cc1CNc1cccc(Cl)c1F ZINC000083515457 518203533 /nfs/dbraw/zinc/20/35/33/518203533.db2.gz OXXSHGHADSCUSX-UHFFFAOYSA-N -1 3 269.678 3.936 10 10 CHCEHM [O-]c1ccc(Cl)cc1CN[C@H]1CCOc2ccccc21 ZINC000037074373 260066994 /nfs/dbraw/zinc/06/69/94/260066994.db2.gz POCUOUYKXOXGEN-AWEZNQCLSA-N -1 3 289.762 3.659 10 10 CHCEHM [O-]c1ccc(Cl)cc1CNc1c(F)cccc1F ZINC000020476172 171220600 /nfs/dbraw/zinc/22/06/00/171220600.db2.gz BOMILDHCABJJJZ-UHFFFAOYSA-N -1 3 269.678 3.936 10 10 CHCEHM Cc1ccc(C2=NN[C@H](c3cc(C(C)C)ccc3[O-])C2)o1 ZINC000020390366 171179094 /nfs/dbraw/zinc/17/90/94/171179094.db2.gz ZMVGPUVVUQPODX-AWEZNQCLSA-N -1 3 284.359 3.856 10 10 CHCEHM [O-]c1ccc(F)cc1CNc1ccc(Cl)cc1F ZINC000083515423 178545850 /nfs/dbraw/zinc/54/58/50/178545850.db2.gz FYHWVJCIAKFUBC-UHFFFAOYSA-N -1 3 269.678 3.936 10 10 CHCEHM Cc1ccc([C@@H](C)N[C@@H](C)c2ccc(F)cc2[O-])o1 ZINC000062746524 525742454 /nfs/dbraw/zinc/74/24/54/525742454.db2.gz ISKYKSABEYUGNO-WDEREUQCSA-N -1 3 263.312 3.845 10 10 CHCEHM [O-]c1c(F)cccc1CNc1cccc(Cl)c1 ZINC000083385622 178394298 /nfs/dbraw/zinc/39/42/98/178394298.db2.gz IEQPIRRXAVJBBZ-UHFFFAOYSA-N -1 3 251.688 3.797 10 10 CHCEHM COc1ccc(F)cc1[C@@H](C)NCc1cccc(F)c1[O-] ZINC000164994798 331305628 /nfs/dbraw/zinc/30/56/28/331305628.db2.gz ZUHGXFSVRFRPCV-SNVBAGLBSA-N -1 3 293.313 3.530 10 10 CHCEHM [O-]c1c(F)cccc1CNc1ccccc1N1CCCC1 ZINC000164959686 331305456 /nfs/dbraw/zinc/30/54/56/331305456.db2.gz HROXZNYHBUMZAS-UHFFFAOYSA-N -1 3 286.350 3.744 10 10 CHCEHM Cc1cc(N(C)C)ccc1NCc1cccc(F)c1[O-] ZINC000164951693 331305490 /nfs/dbraw/zinc/30/54/90/331305490.db2.gz ASSAMQCJTQFYST-UHFFFAOYSA-N -1 3 274.339 3.518 10 10 CHCEHM Cc1ccc([C@@H](C)N[C@H](C)c2ccc(F)cc2[O-])o1 ZINC000062746526 525747175 /nfs/dbraw/zinc/74/71/75/525747175.db2.gz ISKYKSABEYUGNO-GHMZBOCLSA-N -1 3 263.312 3.845 10 10 CHCEHM CC(C)c1nn(C)cc1N[C@H](C)c1ccc(F)cc1[O-] ZINC000280429842 519883841 /nfs/dbraw/zinc/88/38/41/519883841.db2.gz BVBRAKYWALCULG-SNVBAGLBSA-N -1 3 277.343 3.561 10 10 CHCEHM CCOc1cc(NCc2cccc(F)c2[O-])ccc1OC ZINC000164994911 331305597 /nfs/dbraw/zinc/30/55/97/331305597.db2.gz VHZAGBASFOOPBJ-UHFFFAOYSA-N -1 3 291.322 3.551 10 10 CHCEHM [O-]c1c(F)cccc1CNc1ccc(N2CCCC2)cc1 ZINC000164997051 331305674 /nfs/dbraw/zinc/30/56/74/331305674.db2.gz SCQADGWPUJWHHS-UHFFFAOYSA-N -1 3 286.350 3.744 10 10 CHCEHM C[C@H](NCc1cc(Cl)cc(Cl)c1[O-])c1ccncc1 ZINC000020121432 171000710 /nfs/dbraw/zinc/00/07/10/171000710.db2.gz KZGQRUWERXCNBU-VIFPVBQESA-N -1 3 297.185 3.945 10 10 CHCEHM