smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cccc(N2C(=O)NC(=O)C(=C[C@H]3c4ccccc4N[C@@H]3C)C2=O)c1 ZINC000059442836 136132307 /nfs/dbraw/zinc/13/23/07/136132307.db2.gz ZXNUVSYXGXIROW-ZLLMVIPJSA-N 0 2 361.401 3.102 10 10 FGCELN Cc1csc([C@@H]2C[N@H+](Cc3cc(Cl)cc([N+](=O)[O-])c3[O-])CCO2)n1 ZINC000092789922 494749773 /nfs/dbraw/zinc/74/97/73/494749773.db2.gz SOGVBNWUJKGNEI-ZDUSSCGKSA-N 0 2 369.830 3.292 10 10 FGCELN Cc1csc([C@@H]2C[N@@H+](Cc3cc(Cl)cc([N+](=O)[O-])c3[O-])CCO2)n1 ZINC000092789922 494749782 /nfs/dbraw/zinc/74/97/82/494749782.db2.gz SOGVBNWUJKGNEI-ZDUSSCGKSA-N 0 2 369.830 3.292 10 10 FGCELN Cc1cnn(C[C@H]2CN(Cc3cc(Cl)cc(Cl)c3O)CCO2)c1 ZINC000122434531 700689706 /nfs/dbraw/zinc/68/97/06/700689706.db2.gz XOUXCHNBGBFLKI-CQSZACIVSA-N 0 2 356.253 3.105 10 10 FGCELN Cc1cnn(C[C@@H]2CN(Cc3cc(Cl)cc(Cl)c3O)CCO2)c1 ZINC000122434345 700689874 /nfs/dbraw/zinc/68/98/74/700689874.db2.gz XOUXCHNBGBFLKI-AWEZNQCLSA-N 0 2 356.253 3.105 10 10 FGCELN CCn1cc([C@@H]2CN(Cc3cc(Cl)cc(Cl)c3O)CCO2)cn1 ZINC000191715940 496864483 /nfs/dbraw/zinc/86/44/83/496864483.db2.gz GNSYJYQDPLWRIG-HNNXBMFYSA-N 0 2 356.253 3.489 10 10 FGCELN Cc1c(C=C2C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)c2ccccc2n1C ZINC000059533350 136132235 /nfs/dbraw/zinc/13/22/35/136132235.db2.gz POKLEAOMKLPXQX-PDGQHHTCSA-N 0 2 373.412 3.462 10 10 FGCELN ON[C@H](c1cc(Br)cc(Br)c1O)C(F)(F)F ZINC000381444995 499544817 /nfs/dbraw/zinc/54/48/17/499544817.db2.gz AUSLGIBUAPHXTH-SSDOTTSWSA-N 0 2 364.943 3.499 10 10 FGCELN ON[C@@H](c1cc(Br)cc(Br)c1O)C(F)(F)F ZINC000381023307 499544376 /nfs/dbraw/zinc/54/43/76/499544376.db2.gz AUSLGIBUAPHXTH-ZETCQYMHSA-N 0 2 364.943 3.499 10 10 FGCELN COc1ccc(/C=C2/C(=O)NC(=O)N(c3ccccc3Cl)C2=O)cc1 ZINC000000831357 132378860 /nfs/dbraw/zinc/37/88/60/132378860.db2.gz PXSWFOGPJIACMA-RAXLEYEMSA-N 0 2 356.765 3.015 10 10 FGCELN Cc1cccc(N2C(=O)NC(=O)C(=C[C@H]3c4ccccc4N[C@H]3C)C2=O)c1 ZINC000059442840 136132270 /nfs/dbraw/zinc/13/22/70/136132270.db2.gz ZXNUVSYXGXIROW-XBZYTORLSA-N 0 2 361.401 3.102 10 10 FGCELN CC(C)c1[nH+]c2c(n1C)CCN(Cc1cc(Cl)cc([N+](=O)[O-])c1[O-])C2 ZINC000123301209 700702872 /nfs/dbraw/zinc/70/28/72/700702872.db2.gz OGKYQUZGRBASQA-UHFFFAOYSA-N 0 2 364.833 3.369 10 10 FGCELN Cc1csc([C@H]2C[N@H+](Cc3cc(Cl)cc([N+](=O)[O-])c3[O-])CCO2)n1 ZINC000092789923 494749281 /nfs/dbraw/zinc/74/92/81/494749281.db2.gz SOGVBNWUJKGNEI-CYBMUJFWSA-N 0 2 369.830 3.292 10 10 FGCELN Cc1csc([C@H]2C[N@@H+](Cc3cc(Cl)cc([N+](=O)[O-])c3[O-])CCO2)n1 ZINC000092789923 494749285 /nfs/dbraw/zinc/74/92/85/494749285.db2.gz SOGVBNWUJKGNEI-CYBMUJFWSA-N 0 2 369.830 3.292 10 10 FGCELN CC(C)=CCc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O)cc(O)c1O ZINC000013860547 220098340 /nfs/dbraw/zinc/09/83/40/220098340.db2.gz WOMWVGHYSNATOB-UHFFFAOYSA-N 0 2 370.357 3.497 10 10 endogenous,in-man FGCELN Cc1cc(C)n(C[C@@H]2CN(Cc3cc(Cl)cc(Cl)c3O)CCO2)n1 ZINC000122596086 700692472 /nfs/dbraw/zinc/69/24/72/700692472.db2.gz GUEVGFFKYDPKBN-HNNXBMFYSA-N 0 2 370.280 3.413 10 10 FGCELN CC(C)Oc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc1 ZINC000004513212 204143347 /nfs/dbraw/zinc/14/33/47/204143347.db2.gz SXUZNKRAYZLZBU-BOPFTXTBSA-N 0 2 368.364 3.279 10 10 FGCELN Cc1cc(C)n(C[C@H]2CN(Cc3cc(Cl)cc(Cl)c3O)CCO2)n1 ZINC000122596356 700692632 /nfs/dbraw/zinc/69/26/32/700692632.db2.gz GUEVGFFKYDPKBN-OAHLLOKOSA-N 0 2 370.280 3.413 10 10 FGCELN O=C(c1ccco1)c1cc(Br)c(Br)c(O)c1O ZINC000584609086 507431338 /nfs/dbraw/zinc/43/13/38/507431338.db2.gz KXICIZGBLBETDD-UHFFFAOYSA-N 0 2 361.973 3.447 10 10 FGCELN COc1cccc(C=C2C(=O)NC(=O)N(c3cccc(OC)c3)C2=O)c1 ZINC000033296825 494057111 /nfs/dbraw/zinc/05/71/11/494057111.db2.gz JJRXBXVWWHOSTL-YBEGLDIGSA-N 0 2 352.346 3.211 10 10 FGCELN Cc1cc(C)cc(N2C(=O)NC(=O)C(=Cc3cc(Cl)ccc3O)C2=O)c1 ZINC000059426637 136132164 /nfs/dbraw/zinc/13/21/64/136132164.db2.gz JUSCTUAHQOXRBP-DHDCSXOGSA-N 0 2 370.792 3.329 10 10 FGCELN O=C1NC(=O)N(c2cccc(Cl)c2)C(=O)C1=Cc1ccc(O)cc1O ZINC000096603196 700459491 /nfs/dbraw/zinc/45/94/91/700459491.db2.gz RFHBXOGHTUUZGW-AWNIVKPZSA-N 0 2 358.737 3.258 10 10 FGCELN CN(C)c1ccc(Cl)cc1NS(=O)(=O)c1cccc2nsnc21 ZINC000019077381 220236391 /nfs/dbraw/zinc/23/63/91/220236391.db2.gz WXIRZCMCHWPNQR-UHFFFAOYSA-N 0 2 368.871 3.212 10 10 FGCELN O=C1C=CC=CC1=NNc1ccc(S(=O)(=O)Nc2ccccn2)cc1 ZINC000077312720 221604575 /nfs/dbraw/zinc/60/45/75/221604575.db2.gz HGJLOOKUKJWWDL-FMQUCBEESA-N 0 2 354.391 3.425 10 10 in-vitro FGCELN CCn1cc([C@H]2CN(Cc3cc(Cl)cc(Cl)c3O)CCO2)cn1 ZINC000191715954 496864747 /nfs/dbraw/zinc/86/47/47/496864747.db2.gz GNSYJYQDPLWRIG-OAHLLOKOSA-N 0 2 356.253 3.489 10 10 FGCELN COc1ccc(Cl)cc1/C=C1\C(=O)NN(c2cccc(Cl)c2)C1=O ZINC000001196864 219388072 /nfs/dbraw/zinc/38/80/72/219388072.db2.gz RLECPDIMUABTJV-RIYZIHGNSA-N 0 2 363.200 3.463 10 10 FGCELN