smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1c(C([O-])=C(C#N)c2nc(-c3ccccc3)cs2)cnn1C(C)(C)C ZINC000051534177 568066125 /nfs/dbraw/zinc/06/61/25/568066125.db2.gz PITIMKCUZZNLER-OAHLLOKOSA-N -1 0 364.474 4.560 20 30 FJEDRM CCCc1nc(C)c(C([O-])=C(C#N)c2nc3ccccc3n2C(F)F)s1 ZINC000051656396 568139799 /nfs/dbraw/zinc/13/97/99/568139799.db2.gz QCEFBSPCLJXFHG-NSHDSACASA-N -1 0 374.416 4.639 20 30 FJEDRM N#Cc1ccc(SCc2nc(-c3ccc(O)c4ccccc34)no2)cc1 ZINC000436608260 568033643 /nfs/dbraw/zinc/03/36/43/568033643.db2.gz HCFHFHGGZZOKTB-UHFFFAOYSA-N -1 0 359.410 4.759 20 30 FJEDRM Cn1cc(C([O-])=C(C#N)c2nc(-c3ccccc3)cs2)c2ccccc21 ZINC000051533481 568066088 /nfs/dbraw/zinc/06/60/88/568066088.db2.gz PWZCSAUMBGNPKU-MRXNPFEDSA-N -1 0 357.438 4.792 20 30 FJEDRM N#Cc1ccccc1Oc1ccccc1C(=O)Nc1cccc(Cl)c1[O-] ZINC000481739965 568099900 /nfs/dbraw/zinc/09/99/00/568099900.db2.gz ILMCCXQYCWDICC-UHFFFAOYSA-N -1 0 364.788 4.962 20 30 FJEDRM N#Cc1cccc(Oc2ccc(NC(=O)c3ccc([O-])c(Cl)c3)cc2)c1 ZINC000436695812 568376530 /nfs/dbraw/zinc/37/65/30/568376530.db2.gz GIRARRNOZHHDGF-UHFFFAOYSA-N -1 0 364.788 4.962 20 30 FJEDRM Cc1c(C([O-])=C(C#N)c2nc(-c3ccccc3)cs2)cnn1C(C)(C)C ZINC000051534178 568066140 /nfs/dbraw/zinc/06/61/40/568066140.db2.gz PITIMKCUZZNLER-HNNXBMFYSA-N -1 0 364.474 4.560 20 30 FJEDRM Cc1cccc(N=c2[n-]nc(S[C@H](C#N)Cc3ccccc3)s2)c1C ZINC000603970321 568188280 /nfs/dbraw/zinc/18/82/80/568188280.db2.gz WADWFRYDODSTKA-INIZCTEOSA-N -1 0 366.515 4.547 20 30 FJEDRM Cn1cc(C([O-])=C(C#N)c2nc(-c3ccccc3)cs2)c2ccccc21 ZINC000051533482 568066105 /nfs/dbraw/zinc/06/61/05/568066105.db2.gz PWZCSAUMBGNPKU-INIZCTEOSA-N -1 0 357.438 4.792 20 30 FJEDRM CCC(=O)c1ccc([O-])c(NC(=O)c2ccccc2-c2ccccc2C#N)c1 ZINC000436642798 568192225 /nfs/dbraw/zinc/19/22/25/568192225.db2.gz CBUZFQSVSNUWTL-UHFFFAOYSA-N -1 0 370.408 4.776 20 30 FJEDRM CCCOc1nc(C([O-])=C(C#N)c2nc3ccccc3o2)cc2ccccc21 ZINC000604134228 568215680 /nfs/dbraw/zinc/21/56/80/568215680.db2.gz GESHYIOZBKYAOY-MRXNPFEDSA-N -1 0 371.396 4.655 20 30 FJEDRM C[C@H]1CCc2c(C#N)c(NC(=O)c3ccoc3C(F)(F)F)sc2C1 ZINC000568971243 568258672 /nfs/dbraw/zinc/25/86/72/568258672.db2.gz IXWLBCRUCCWPRW-QMMMGPOBSA-N -1 0 354.353 4.609 20 30 FJEDRM N#CC(=C([O-])c1cccc(Oc2nccs2)c1)c1nc2ccccc2o1 ZINC000606144939 568670150 /nfs/dbraw/zinc/67/01/50/568670150.db2.gz FUBHOFRCTDMWGB-CQSZACIVSA-N -1 0 361.382 4.567 20 30 FJEDRM N#CC(=C([O-])c1cc2occc2s1)c1nc2ccccc2n1C(F)F ZINC000606147531 568684355 /nfs/dbraw/zinc/68/43/55/568684355.db2.gz YLKUAERSCSNECQ-SECBINFHSA-N -1 0 357.341 4.729 20 30 FJEDRM N#CC(=C([O-])c1cnc(-c2ccccc2)s1)c1ccc(C(F)(F)F)cn1 ZINC000048829720 205165266 /nfs/dbraw/zinc/16/52/66/205165266.db2.gz HMNYXAKJHDVETA-ZDUSSCGKSA-N -1 0 373.359 4.714 20 30 FJEDRM C[C@@H](Oc1ccc(C#N)cc1)c1nc(-c2ccc(O)c3ccccc23)no1 ZINC000436612520 568033374 /nfs/dbraw/zinc/03/33/74/568033374.db2.gz QKDCBVNHOUZNQK-CYBMUJFWSA-N -1 0 357.369 4.607 20 30 FJEDRM CCc1ncc(C([O-])=C(C#N)c2nc(-c3ccc(Cl)cc3)cs2)s1 ZINC000065046573 568042067 /nfs/dbraw/zinc/04/20/67/568042067.db2.gz KHUWBNGMVCAYJS-LBPRGKRZSA-N -1 0 373.890 4.972 20 30 FJEDRM CCc1ncc(C([O-])=C(C#N)c2nc(-c3ccc(Cl)cc3)cs2)s1 ZINC000068412933 568087177 /nfs/dbraw/zinc/08/71/77/568087177.db2.gz KHUWBNGMVCAYJS-GFCCVEGCSA-N -1 0 373.890 4.972 20 30 FJEDRM Cc1cccc(N=c2[n-]nc(S[C@@H](C#N)Cc3ccccc3)s2)c1C ZINC000603970322 568188268 /nfs/dbraw/zinc/18/82/68/568188268.db2.gz WADWFRYDODSTKA-MRXNPFEDSA-N -1 0 366.515 4.547 20 30 FJEDRM Cc1csc(C(C#N)=C([O-])c2csc(-c3ccc(Cl)cc3)n2)n1 ZINC000041518148 205091091 /nfs/dbraw/zinc/09/10/91/205091091.db2.gz MLGGXKWXOZUCRN-LBPRGKRZSA-N -1 0 359.863 4.719 20 30 FJEDRM COc1ccc(/C=C/c2nc(C(=O)[O-])c(-c3ccccc3)s2)cc1C#N ZINC000541801914 567856291 /nfs/dbraw/zinc/85/62/91/567856291.db2.gz IXRQWNQVDWARSX-CSKARUKUSA-N -1 0 362.410 4.559 20 30 FJEDRM CCCOc1nc(C([O-])=C(C#N)c2nc3ccccc3o2)cc2ccccc21 ZINC000604134226 568215659 /nfs/dbraw/zinc/21/56/59/568215659.db2.gz GESHYIOZBKYAOY-INIZCTEOSA-N -1 0 371.396 4.655 20 30 FJEDRM N#CC(=C([O-])c1cc2occc2s1)c1nc2ccccc2n1C(F)F ZINC000606147533 568684377 /nfs/dbraw/zinc/68/43/77/568684377.db2.gz YLKUAERSCSNECQ-VIFPVBQESA-N -1 0 357.341 4.729 20 30 FJEDRM COc1ccc(/C=C\c2nc(C(=O)[O-])c(-c3ccccc3)s2)cc1C#N ZINC000541801915 567857184 /nfs/dbraw/zinc/85/71/84/567857184.db2.gz IXRQWNQVDWARSX-NTMALXAHSA-N -1 0 362.410 4.559 20 30 FJEDRM Cc1c2cccc(C)c2oc1C([O-])=C(C#N)c1ccc(C(F)(F)F)cn1 ZINC000066005057 568064306 /nfs/dbraw/zinc/06/43/06/568064306.db2.gz PBEPHWIAZCWYSC-AWEZNQCLSA-N -1 0 358.319 4.954 20 30 FJEDRM CCCc1nc(C)c(C([O-])=C(C#N)c2nc3ccccc3n2C(F)F)s1 ZINC000051656395 568139765 /nfs/dbraw/zinc/13/97/65/568139765.db2.gz QCEFBSPCLJXFHG-LLVKDONJSA-N -1 0 374.416 4.639 20 30 FJEDRM Cc1cc(OC(F)F)c(C([O-])=C(C#N)c2ccc3ccccc3n2)s1 ZINC000604005432 568195880 /nfs/dbraw/zinc/19/58/80/568195880.db2.gz JVHOGTKFPWAUPS-LBPRGKRZSA-N -1 0 358.369 4.696 20 30 FJEDRM Cc1cc(C([O-])=C(C#N)c2nc(-c3ccccc3)cs2)nn1C(C)(C)C ZINC000051534730 568066314 /nfs/dbraw/zinc/06/63/14/568066314.db2.gz GRBBHROAYLGHBF-OAHLLOKOSA-N -1 0 364.474 4.560 20 30 FJEDRM Cc1csc(C(C#N)=C([O-])c2sc(-c3ccc(C)cc3C)nc2C)n1 ZINC000069343531 568095458 /nfs/dbraw/zinc/09/54/58/568095458.db2.gz ICKLMKWCVHGPAZ-HNNXBMFYSA-N -1 0 367.499 4.990 20 30 FJEDRM C=CCc1cccc(C(C)C)c1[N-]S(=O)(=O)c1cc(C)ccc1OC ZINC000563136535 568269841 /nfs/dbraw/zinc/26/98/41/568269841.db2.gz VTHHOBLTJREGBT-UHFFFAOYSA-N -1 0 359.491 4.656 20 30 FJEDRM Cc1oc(C2CC2)nc1C(=O)Nc1sc2c(c1C#N)CCCCCC2 ZINC000569498432 568403722 /nfs/dbraw/zinc/40/37/22/568403722.db2.gz LLIWIDSOSGNDBH-UHFFFAOYSA-N -1 0 355.463 4.705 20 30 FJEDRM N#CC(=C([O-])c1csc(-c2ccccc2)n1)c1ccc(C(F)(F)F)cn1 ZINC000041554377 208285626 /nfs/dbraw/zinc/28/56/26/208285626.db2.gz HNHVKUNVQODCDB-ZDUSSCGKSA-N -1 0 373.359 4.714 20 30 FJEDRM Cc1ccc(C)c(C(=O)Nc2ccccc2SC[C@H](C)C#N)c1C(=O)[O-] ZINC000601985584 567896561 /nfs/dbraw/zinc/89/65/61/567896561.db2.gz RCGWDYADLMPVHE-GFCCVEGCSA-N -1 0 368.458 4.506 20 30 FJEDRM Cc1csc(C(C#N)=C([O-])c2sc(-c3ccc(C)cc3C)nc2C)n1 ZINC000069343528 568095451 /nfs/dbraw/zinc/09/54/51/568095451.db2.gz ICKLMKWCVHGPAZ-OAHLLOKOSA-N -1 0 367.499 4.990 20 30 FJEDRM N#Cc1cc(/C=C\c2nc(C(=O)[O-])c(-c3ccccc3)s2)ccc1F ZINC000541800724 567864487 /nfs/dbraw/zinc/86/44/87/567864487.db2.gz JWIFWXCHYSKYNV-CLFYSBASSA-N -1 0 350.374 4.689 20 30 FJEDRM Cc1cc(C([O-])=C(C#N)c2nc(-c3ccccc3)cs2)nn1C(C)(C)C ZINC000051534731 568066295 /nfs/dbraw/zinc/06/62/95/568066295.db2.gz GRBBHROAYLGHBF-HNNXBMFYSA-N -1 0 364.474 4.560 20 30 FJEDRM C[C@@H]1CCc2c(C#N)c(NC(=O)c3ccoc3C(F)(F)F)sc2C1 ZINC000568971242 568258689 /nfs/dbraw/zinc/25/86/89/568258689.db2.gz IXWLBCRUCCWPRW-MRVPVSSYSA-N -1 0 354.353 4.609 20 30 FJEDRM N#Cc1c(NC(=O)c2ncoc2C2CC2)sc2c1-c1ccccc1CC2 ZINC000563146831 568271091 /nfs/dbraw/zinc/27/10/91/568271091.db2.gz MERDAJZDHYENKE-UHFFFAOYSA-N -1 0 361.426 4.503 20 30 FJEDRM CC(C)Cc1ccc(C([O-])=C(C#N)c2nc(-c3ccncc3)cs2)cc1 ZINC000128802917 568542022 /nfs/dbraw/zinc/54/20/22/568542022.db2.gz NWEISEAUPPFFOO-SFHVURJKSA-N -1 0 361.470 4.894 20 30 FJEDRM Cc1ccc(C)c(C(=O)Nc2ccccc2SC[C@@H](C)C#N)c1C(=O)[O-] ZINC000601985590 567896575 /nfs/dbraw/zinc/89/65/75/567896575.db2.gz RCGWDYADLMPVHE-LBPRGKRZSA-N -1 0 368.458 4.506 20 30 FJEDRM C[C@H](Oc1ccc(C#N)cc1)c1nc(-c2ccc(O)c3ccccc23)no1 ZINC000436612521 568033413 /nfs/dbraw/zinc/03/34/13/568033413.db2.gz QKDCBVNHOUZNQK-ZDUSSCGKSA-N -1 0 357.369 4.607 20 30 FJEDRM Cc1cc(OC(F)F)c(C([O-])=C(C#N)c2ccc3ccccc3n2)s1 ZINC000604005431 568195835 /nfs/dbraw/zinc/19/58/35/568195835.db2.gz JVHOGTKFPWAUPS-GFCCVEGCSA-N -1 0 358.369 4.696 20 30 FJEDRM N#Cc1ccc(C2=CCN(C(=O)c3c([O-])cc(Cl)cc3Cl)CC2)cc1 ZINC000436665127 568262623 /nfs/dbraw/zinc/26/26/23/568262623.db2.gz NRBZPJHCAYUCRO-UHFFFAOYSA-N -1 0 373.239 4.500 20 30 FJEDRM CC(C)Cc1ccc(C([O-])=C(C#N)c2nc(-c3ccncc3)cs2)cc1 ZINC000128802673 568484330 /nfs/dbraw/zinc/48/43/30/568484330.db2.gz NWEISEAUPPFFOO-GOSISDBHSA-N -1 0 361.470 4.894 20 30 FJEDRM Cc1csc(C(C#N)=C([O-])c2cc3c(s2)-c2ccccc2CC3)n1 ZINC000041521575 208285121 /nfs/dbraw/zinc/28/51/21/208285121.db2.gz CVRPOBKDXFMVKF-HNNXBMFYSA-N -1 0 350.468 4.769 20 30 FJEDRM N#Cc1cc(/C=C/c2nc(C(=O)[O-])c(-c3ccccc3)s2)ccc1F ZINC000541800725 567857561 /nfs/dbraw/zinc/85/75/61/567857561.db2.gz JWIFWXCHYSKYNV-VQHVLOKHSA-N -1 0 350.374 4.689 20 30 FJEDRM N#Cc1ccc2c(c1)N(C(=O)c1cc(-c3ccccc3)cc(Cl)c1[O-])CC2 ZINC000436713606 568396079 /nfs/dbraw/zinc/39/60/79/568396079.db2.gz JTUFJAIWRVLEIA-UHFFFAOYSA-N -1 0 374.827 4.787 20 30 FJEDRM