smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCn1cc([C@@H]2CN(Cc3cc(Cl)cc(C(C)=O)c3[O-])CCO2)cn1 ZINC000190782418 497602308 /nfs/dbraw/zinc/60/23/08/497602308.db2.gz SJGYLFJJMLZWFF-KRWDZBQOSA-N -1 1 363.845 3.038 10 10 FGCEMM O=C1c2c(O)ccc(O)c2C(=O)c2c([O-])c(Oc3ccccc3)cc(O)c21 ZINC000164046998 496581401 /nfs/dbraw/zinc/58/14/01/496581401.db2.gz VHZOXMYERLPGLD-UHFFFAOYSA-N -1 1 364.309 3.077 10 10 FGCEMM CC1=CSC2=NC(=O)/C(=C\c3ccc([O-])c(Br)c3)C(=N)N12 ZINC000102446454 570832541 /nfs/dbraw/zinc/83/25/41/570832541.db2.gz XYZINOQMWLNVHS-ZTNZKHEOSA-N -1 1 364.224 3.322 10 10 FGCEMM Cc1nc2n(n1)CCC[C@H]2N[C@@H](C)c1cc(Br)cc(F)c1[O-] ZINC000186096773 495854520 /nfs/dbraw/zinc/85/45/20/495854520.db2.gz NVLUNVBVLMDTLL-ISVAXAHUSA-N -1 1 369.238 3.379 10 10 FGCEMM CC(C)=CCC1=C([O-])C2=C(O)C(=O)C(c3ccc(O)c(O)c3)OC2=CC1=O ZINC000014648318 494321929 /nfs/dbraw/zinc/32/19/29/494321929.db2.gz OCIIFJFJVOTFTN-UHFFFAOYSA-N -1 1 370.357 3.497 10 10 endogenous,in-man FGCEMM Nc1ccc([N-]S(=O)(=O)c2ccc(Br)cc2Cl)cc1 ZINC000034955846 208117314 /nfs/dbraw/zinc/11/73/14/208117314.db2.gz ISAWVMPDJGQHPI-UHFFFAOYSA-N -1 1 361.648 3.486 10 10 FGCEMM CC(=O)c1cc(Cl)cc(CN2CCO[C@@H](c3nccs3)C2)c1[O-] ZINC000177095229 495923924 /nfs/dbraw/zinc/92/39/24/495923924.db2.gz HBNYVPZOTZMGQE-CQSZACIVSA-N -1 1 352.843 3.278 10 10 FGCEMM Cc1nn2c(/C=C3\SC(=S)[N-]C3=O)c(-c3ccccc3)nc2s1 ZINC000041074262 210045298 /nfs/dbraw/zinc/04/52/98/210045298.db2.gz GICHIRHAVVZKSO-XFFZJAGNSA-N -1 1 358.473 3.255 10 10 FGCEMM Cc1nc2n(n1)CCC[C@@H]2N[C@H](C)c1cc(Br)cc(F)c1[O-] ZINC000186096785 495854092 /nfs/dbraw/zinc/85/40/92/495854092.db2.gz NVLUNVBVLMDTLL-OQPBUACISA-N -1 1 369.238 3.379 10 10 FGCEMM CCn1cc([C@H]2CN(Cc3cc(Cl)cc(C(C)=O)c3[O-])CCO2)cn1 ZINC000190782430 497601635 /nfs/dbraw/zinc/60/16/35/497601635.db2.gz SJGYLFJJMLZWFF-QGZVFWFLSA-N -1 1 363.845 3.038 10 10 FGCEMM C[C@H](N[C@H]1CCCn2ncnc21)c1cc(Br)cc(F)c1[O-] ZINC000185662949 495667964 /nfs/dbraw/zinc/66/79/64/495667964.db2.gz KSGWVRQVJUSLND-UFBFGSQYSA-N -1 1 355.211 3.071 10 10 FGCEMM Cc1nc2n(n1)CCC[C@@H]2N[C@H](C)c1cc(Br)ccc1O ZINC000186096023 495854013 /nfs/dbraw/zinc/85/40/13/495854013.db2.gz AXLLPFJUERTBRR-RNCFNFMXSA-N -1 1 351.248 3.240 10 10 FGCEMM CC(=O)Oc1ccc(-n2c(C)cc(C=C3SC(=O)[N-]C3=O)c2C)cc1 ZINC000059427063 212016948 /nfs/dbraw/zinc/01/69/48/212016948.db2.gz ACGPIMXYKJAZLP-CXUHLZMHSA-N -1 1 356.403 3.343 10 10 FGCEMM C[C@H](N[C@@H]1CCCn2ncnc21)c1cc(Br)cc(F)c1[O-] ZINC000185662911 495668446 /nfs/dbraw/zinc/66/84/46/495668446.db2.gz KSGWVRQVJUSLND-QPUJVOFHSA-N -1 1 355.211 3.071 10 10 FGCEMM Cc1cc(Cl)ccc1O[C@H](C)C(=O)Nc1cc(=O)n(-c2ccccc2)[n-]1 ZINC000021024396 220349259 /nfs/dbraw/zinc/34/92/59/220349259.db2.gz LYPQGECRMOMWBP-CYBMUJFWSA-N -1 1 371.824 3.282 10 10 FGCEMM Cc1nc(CN2CCCN(Cc3cc(Cl)cc(Cl)c3[O-])CC2)no1 ZINC000179213210 496713925 /nfs/dbraw/zinc/71/39/25/496713925.db2.gz IBEWCXGDMHCKBF-UHFFFAOYSA-N -1 1 371.268 3.098 10 10 FGCEMM CCOc1ccc(C(=O)Nc2cc(=O)n(-c3ccccc3)[n-]2)cc1Cl ZINC000021024886 220349635 /nfs/dbraw/zinc/34/96/35/220349635.db2.gz IUAURFZHNRGXJR-UHFFFAOYSA-N -1 1 357.797 3.219 10 10 FGCEMM CC(=O)c1cc(Cl)cc(CN2CCO[C@H](c3nccs3)C2)c1[O-] ZINC000177095212 495923842 /nfs/dbraw/zinc/92/38/42/495923842.db2.gz HBNYVPZOTZMGQE-AWEZNQCLSA-N -1 1 352.843 3.278 10 10 FGCEMM Nc1ccc(CN2Cc3cc(C(F)(F)F)ccc3C[C@@H]2C(=O)[O-])cc1 ZINC000008699757 204339138 /nfs/dbraw/zinc/33/91/38/204339138.db2.gz PFMVZAYJLPMTKQ-MRXNPFEDSA-N -1 1 350.340 3.299 10 10 FGCEMM Cc1nc2n(n1)CCC[C@H]2N[C@H](C)c1cc(Br)ccc1O ZINC000186096036 495854438 /nfs/dbraw/zinc/85/44/38/495854438.db2.gz AXLLPFJUERTBRR-NOZJJQNGSA-N -1 1 351.248 3.240 10 10 FGCEMM Cc1nc2n(n1)CCC[C@H]2N[C@H](C)c1cc(Br)cc(F)c1[O-] ZINC000186096806 495854794 /nfs/dbraw/zinc/85/47/94/495854794.db2.gz NVLUNVBVLMDTLL-AMIZOPFISA-N -1 1 369.238 3.379 10 10 FGCEMM Cc1nc2n(n1)CCC[C@@H]2N[C@@H](C)c1cc(Br)cc(F)c1[O-] ZINC000186096756 495854676 /nfs/dbraw/zinc/85/46/76/495854676.db2.gz NVLUNVBVLMDTLL-SDBXPKJASA-N -1 1 369.238 3.379 10 10 FGCEMM Nc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)c2ccccc2)cc1 ZINC000090599707 527499226 /nfs/dbraw/zinc/49/92/26/527499226.db2.gz FARBEOPJICOMIE-UHFFFAOYSA-N -1 1 352.415 3.301 10 10 FGCEMM CCCC(=O)N[C@H]1CCCN(Cc2cc(Cl)cc(C(C)=O)c2[O-])C1 ZINC000177098343 705606125 /nfs/dbraw/zinc/60/61/25/705606125.db2.gz JUGCRHFDIBQEGS-HNNXBMFYSA-N -1 1 352.862 3.129 10 10 FGCEMM COc1ccc(C(=O)Oc2ccc(C=C3SC(=S)[N-]C3=O)cc2)cc1 ZINC000008117008 494068471 /nfs/dbraw/zinc/06/84/71/494068471.db2.gz DPMCIBHDQFVRPL-XNTDXEJSSA-N -1 1 371.439 3.403 10 10 FGCEMM Cc1ccsc1C=C1C(=O)NC(=S)N(c2ccc(C(=O)[O-])cc2)C1=O ZINC000096860821 700460026 /nfs/dbraw/zinc/46/00/26/700460026.db2.gz XPWVXQODESGZME-WQLSENKSSA-N -1 1 372.427 3.426 10 10 FGCEMM CCCC(=O)N[C@@H]1CCCN(Cc2cc(Cl)cc(C(C)=O)c2[O-])C1 ZINC000177098326 705605597 /nfs/dbraw/zinc/60/55/97/705605597.db2.gz JUGCRHFDIBQEGS-OAHLLOKOSA-N -1 1 352.862 3.129 10 10 FGCEMM C[C@@H](N[C@H]1CCCn2ncnc21)c1cc(Br)cc(F)c1[O-] ZINC000185662968 495668387 /nfs/dbraw/zinc/66/83/87/495668387.db2.gz KSGWVRQVJUSLND-PELKAZGASA-N -1 1 355.211 3.071 10 10 FGCEMM Cc1cc(OCC(=O)Nc2cc(=O)n(-c3ccccc3)[n-]2)cc(C)c1Cl ZINC000021024493 220349145 /nfs/dbraw/zinc/34/91/45/220349145.db2.gz XCIKKNWXBXPAEX-UHFFFAOYSA-N -1 1 371.824 3.202 10 10 FGCEMM C[C@@H](N[C@@H]1CCCn2ncnc21)c1cc(Br)cc(F)c1[O-] ZINC000185662926 495668590 /nfs/dbraw/zinc/66/85/90/495668590.db2.gz KSGWVRQVJUSLND-PRHODGIISA-N -1 1 355.211 3.071 10 10 FGCEMM Nc1ccc(CN2Cc3cc(C(F)(F)F)ccc3C[C@H]2C(=O)[O-])cc1 ZINC000008699758 494099229 /nfs/dbraw/zinc/09/92/29/494099229.db2.gz PFMVZAYJLPMTKQ-INIZCTEOSA-N -1 1 350.340 3.299 10 10 FGCEMM