smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name N#Cc1c([N-]C(=O)c2cc(F)c(F)c(F)c2F)sc2c1CCCCC2 ZINC000003221694 204081657 /nfs/dbraw/zinc/08/16/57/204081657.db2.gz ZECMIJIGNAUJGD-UHFFFAOYSA-N -1 3 368.355 4.697 20 30 FJEDHM COc1ccc2c(c1)oc(C([O-])=C(C#N)c1ccccn1)c2-c1ccccc1 ZINC000068336444 568086910 /nfs/dbraw/zinc/08/69/10/568086910.db2.gz CSGKKIAPYJFLBC-SFHVURJKSA-N -1 3 368.392 4.993 20 30 FJEDHM Cc1csc([N-]C(=O)c2cc3cc(Br)ccc3o2)c1C#N ZINC000569765437 568422393 /nfs/dbraw/zinc/42/23/93/568422393.db2.gz LLPFDQUSXASBCK-UHFFFAOYSA-N -1 3 361.220 4.689 20 30 FJEDHM N#Cc1ccc(SCc2nc(-c3ccc([O-])c4ccccc34)no2)cc1 ZINC000436608260 568033645 /nfs/dbraw/zinc/03/36/45/568033645.db2.gz HCFHFHGGZZOKTB-UHFFFAOYSA-N -1 3 359.410 4.759 20 30 FJEDHM C[C@H](Oc1ccccc1C#N)c1nc(-c2ccc([O-])c3ccccc23)no1 ZINC000436612802 568033943 /nfs/dbraw/zinc/03/39/43/568033943.db2.gz OCWRRFOZDBOAKT-ZDUSSCGKSA-N -1 3 357.369 4.607 20 30 FJEDHM Cc1nc(CC2CC2)oc1C(=O)[N-]c1sc2c(c1C#N)[C@H](C)[C@@H](C)CC2 ZINC000568967478 568258512 /nfs/dbraw/zinc/25/85/12/568258512.db2.gz LYVAVUASUWWOSP-WDEREUQCSA-N -1 3 369.490 4.807 20 30 FJEDHM Cc1nc(CC2CC2)oc1C(=O)[N-]c1sc2c(c1C#N)[C@H](C)[C@H](C)CC2 ZINC000568967475 568258527 /nfs/dbraw/zinc/25/85/27/568258527.db2.gz LYVAVUASUWWOSP-GHMZBOCLSA-N -1 3 369.490 4.807 20 30 FJEDHM Cc1nc(C2CC2)oc1C(=O)[N-]c1sc2c(c1C#N)[C@H](C)C[C@@H](C)C2 ZINC000570927792 568707649 /nfs/dbraw/zinc/70/76/49/568707649.db2.gz OUODFWVPYKUTOV-NXEZZACHSA-N -1 3 355.463 4.732 20 30 FJEDHM N#CC(=C([O-])c1ccc(Oc2ccccc2)nc1)c1ccc2ccccc2n1 ZINC000603627817 568127503 /nfs/dbraw/zinc/12/75/03/568127503.db2.gz VSJCEBHGHIQLTM-IBGZPJMESA-N -1 3 365.392 4.912 20 30 FJEDHM Cc1[nH]c2ccccc2c1C([O-])=C(C#N)c1nc2ccccc2n1C(F)F ZINC000051655945 568139620 /nfs/dbraw/zinc/13/96/20/568139620.db2.gz YTAMLCXRDFZOEN-CYBMUJFWSA-N -1 3 364.355 4.711 20 30 FJEDHM N#CC(=C([O-])c1cnc2ccsc2c1)c1nc2ccccc2n1C(F)F ZINC000525796167 568287035 /nfs/dbraw/zinc/28/70/35/568287035.db2.gz QCUCWXCPENDEBO-LLVKDONJSA-N -1 3 368.368 4.531 20 30 FJEDHM CCOc1ccc(-c2nc(C(=O)[N-]c3scc(C)c3C#N)cs2)cc1 ZINC000568558996 568051484 /nfs/dbraw/zinc/05/14/84/568051484.db2.gz OKABPDJPLMPFPE-UHFFFAOYSA-N -1 3 369.471 4.703 20 30 FJEDHM Cn1c2ccccc2nc1C(C#N)=C([O-])c1cc2c(s1)CCCCCC2 ZINC000301757139 568115035 /nfs/dbraw/zinc/11/50/35/568115035.db2.gz BOZFVLGKFDBIEI-HNNXBMFYSA-N -1 3 363.486 4.784 20 30 FJEDHM N#CCCn1cc(/C=C/c2ccc3cccc([O-])c3n2)c(-c2ccccc2)n1 ZINC000007586335 568245391 /nfs/dbraw/zinc/24/53/91/568245391.db2.gz PUPKRSKRGRXUNC-ACCUITESSA-N -1 3 366.424 4.888 20 30 FJEDHM C[C@H]1CCc2c(C#N)c([N-]C(=O)c3ccoc3C(F)(F)F)sc2C1 ZINC000568971243 568258673 /nfs/dbraw/zinc/25/86/73/568258673.db2.gz IXWLBCRUCCWPRW-QMMMGPOBSA-N -1 3 354.353 4.609 20 30 FJEDHM N#CC(=C([O-])c1cc2c(s1)CCCC2)c1ccc(C(F)(F)F)cn1 ZINC000041556435 205092022 /nfs/dbraw/zinc/09/20/22/205092022.db2.gz LGENFUHRWKDJCV-GFCCVEGCSA-N -1 3 350.365 4.531 20 30 FJEDHM COc1ccc2c(c1)oc(C([O-])=C(C#N)c1ccccn1)c2-c1ccccc1 ZINC000064681536 568005845 /nfs/dbraw/zinc/00/58/45/568005845.db2.gz CSGKKIAPYJFLBC-GOSISDBHSA-N -1 3 368.392 4.993 20 30 FJEDHM C[C@@H](Oc1ccc(C#N)cc1)c1nc(-c2ccc([O-])c3ccccc23)no1 ZINC000436612520 568033375 /nfs/dbraw/zinc/03/33/75/568033375.db2.gz QKDCBVNHOUZNQK-CYBMUJFWSA-N -1 3 357.369 4.607 20 30 FJEDHM N#CC(=C([O-])c1cc2c(s1)CCCC2)c1ccc(C(F)(F)F)cn1 ZINC000041556437 205091131 /nfs/dbraw/zinc/09/11/31/205091131.db2.gz LGENFUHRWKDJCV-LBPRGKRZSA-N -1 3 350.365 4.531 20 30 FJEDHM Cc1cccc(C(=O)Nc2ccc(OCc3cccc(C#N)c3)cc2C)c1[O-] ZINC000436650450 568231518 /nfs/dbraw/zinc/23/15/18/568231518.db2.gz VZPGZSFENPHONL-UHFFFAOYSA-N -1 3 372.424 4.712 20 30 FJEDHM Cc1nc(C2CC2)oc1C(=O)[N-]c1sc2c(c1C#N)[C@@H](C)C[C@H](C)C2 ZINC000570927793 568707586 /nfs/dbraw/zinc/70/75/86/568707586.db2.gz OUODFWVPYKUTOV-UWVGGRQHSA-N -1 3 355.463 4.732 20 30 FJEDHM N#CC(=C([O-])c1ccc(Oc2ccccc2)nc1)c1ccc2ccccc2n1 ZINC000603627818 568127530 /nfs/dbraw/zinc/12/75/30/568127530.db2.gz VSJCEBHGHIQLTM-LJQANCHMSA-N -1 3 365.392 4.912 20 30 FJEDHM Cc1csc([N-]C(=O)c2csc(-c3ccc(C)cc3C)n2)c1C#N ZINC000570759031 568511925 /nfs/dbraw/zinc/51/19/25/568511925.db2.gz XDKRFYKVEHIDHI-UHFFFAOYSA-N -1 3 353.472 4.921 20 30 FJEDHM N#Cc1ccccc1Sc1ccc(C(=O)Nc2cccc([O-])c2F)cc1 ZINC000128682217 568153259 /nfs/dbraw/zinc/15/32/59/568153259.db2.gz HVSPWLNGUNDFLJ-UHFFFAOYSA-N -1 3 364.401 4.806 20 30 FJEDHM Cc1c([N-]C(=O)C(C)(C)Oc2ccc(C#N)cc2)onc1C1CCCCC1 ZINC000569906628 568435621 /nfs/dbraw/zinc/43/56/21/568435621.db2.gz PWMIDAWOJYXVFB-UHFFFAOYSA-N -1 3 367.449 4.699 20 30 FJEDHM CC(C)(C)[C@@H]1CCc2c(C#N)c([N-]C(=O)c3ocnc3C3CC3)sc2C1 ZINC000570476241 568478539 /nfs/dbraw/zinc/47/85/39/568478539.db2.gz JQDNKMMCGVLJCR-GFCCVEGCSA-N -1 3 369.490 4.888 20 30 FJEDHM N#Cc1c([N-]C(=O)c2ccoc2C(F)(F)F)sc2c1CCCCC2 ZINC000291097459 568049669 /nfs/dbraw/zinc/04/96/69/568049669.db2.gz IRYCXDXCVSDPKI-UHFFFAOYSA-N -1 3 354.353 4.753 20 30 FJEDHM Cc1nc(CC2CC2)oc1C(=O)[N-]c1sc2c(c1C#N)[C@@H](C)[C@H](C)CC2 ZINC000568967476 568258501 /nfs/dbraw/zinc/25/85/01/568258501.db2.gz LYVAVUASUWWOSP-MNOVXSKESA-N -1 3 369.490 4.807 20 30 FJEDHM Cc1oc(C2CC2)nc1C(=O)[N-]c1sc2c(c1C#N)CCCCCC2 ZINC000569498432 568403723 /nfs/dbraw/zinc/40/37/23/568403723.db2.gz LLIWIDSOSGNDBH-UHFFFAOYSA-N -1 3 355.463 4.705 20 30 FJEDHM N#Cc1cccc(C2(c3nc(-c4ccc([O-])c5ccccc45)no3)CC2)c1 ZINC000436618127 568059220 /nfs/dbraw/zinc/05/92/20/568059220.db2.gz MPRLQNDHVMXWLO-UHFFFAOYSA-N -1 3 353.381 4.547 20 30 FJEDHM Cn1c2ccccc2nc1C(C#N)=C([O-])c1cc2c(s1)CCCCCC2 ZINC000301757140 568115027 /nfs/dbraw/zinc/11/50/27/568115027.db2.gz BOZFVLGKFDBIEI-OAHLLOKOSA-N -1 3 363.486 4.784 20 30 FJEDHM N#Cc1ccc(CSCc2nc(-c3ccc([O-])c4ccccc34)no2)cc1 ZINC000436606663 568033904 /nfs/dbraw/zinc/03/39/04/568033904.db2.gz DOPNUYKBGGXLEF-UHFFFAOYSA-N -1 3 373.437 4.900 20 30 FJEDHM Cc1cc(C#N)ccc1Oc1ccc(C(=O)Nc2cccc([O-])c2F)cc1 ZINC000128687661 568145543 /nfs/dbraw/zinc/14/55/43/568145543.db2.gz OEDCGOOTCLVZBN-UHFFFAOYSA-N -1 3 362.360 4.756 20 30 FJEDHM C[C@@H](Oc1ccccc1C#N)c1nc(-c2ccc([O-])c3ccccc23)no1 ZINC000436612800 568033955 /nfs/dbraw/zinc/03/39/55/568033955.db2.gz OCWRRFOZDBOAKT-CYBMUJFWSA-N -1 3 357.369 4.607 20 30 FJEDHM Cc1nc(CC2CC2)oc1C(=O)[N-]c1sc2c(c1C#N)[C@@H](C)[C@@H](C)CC2 ZINC000568967477 568258493 /nfs/dbraw/zinc/25/84/93/568258493.db2.gz LYVAVUASUWWOSP-QWRGUYRKSA-N -1 3 369.490 4.807 20 30 FJEDHM C[C@@H]1CCc2c(C#N)c([N-]C(=O)c3ccoc3C(F)(F)F)sc2C1 ZINC000568971242 568258690 /nfs/dbraw/zinc/25/86/90/568258690.db2.gz IXWLBCRUCCWPRW-MRVPVSSYSA-N -1 3 354.353 4.609 20 30 FJEDHM N#Cc1c([N-]C(=O)c2ncoc2C2CC2)sc2c1-c1ccccc1CC2 ZINC000563146831 568271092 /nfs/dbraw/zinc/27/10/92/568271092.db2.gz MERDAJZDHYENKE-UHFFFAOYSA-N -1 3 361.426 4.503 20 30 FJEDHM CCc1ccc(NC(=O)C(C#N)=C([O-])c2cc3c(cccc3F)s2)cc1 ZINC000108064790 209282855 /nfs/dbraw/zinc/28/28/55/209282855.db2.gz HPFAXEKEWCNLHH-OAHLLOKOSA-N -1 3 366.417 4.564 20 30 FJEDHM CCc1ccc(NC(=O)C(C#N)=C([O-])c2cc3c(cccc3F)s2)cc1 ZINC000108064787 209282430 /nfs/dbraw/zinc/28/24/30/209282430.db2.gz HPFAXEKEWCNLHH-HNNXBMFYSA-N -1 3 366.417 4.564 20 30 FJEDHM N#CC(=C([O-])c1cc2c(s1)-c1ccccc1CC2)c1nc2ccccc2[nH]1 ZINC000301764725 568118413 /nfs/dbraw/zinc/11/84/13/568118413.db2.gz RLKGWBGNWOPNQT-MRXNPFEDSA-N -1 3 369.449 4.880 20 30 FJEDHM N#CC(=C([O-])c1cnc2ccsc2c1)c1nc2ccccc2n1C(F)F ZINC000525796168 568287079 /nfs/dbraw/zinc/28/70/79/568287079.db2.gz QCUCWXCPENDEBO-NSHDSACASA-N -1 3 368.368 4.531 20 30 FJEDHM C[C@H](Oc1ccc(C#N)cc1)c1nc(-c2ccc([O-])c3ccccc23)no1 ZINC000436612521 568033415 /nfs/dbraw/zinc/03/34/15/568033415.db2.gz QKDCBVNHOUZNQK-ZDUSSCGKSA-N -1 3 357.369 4.607 20 30 FJEDHM Cc1[nH]c2ccccc2c1C([O-])=C(C#N)c1nc2ccccc2n1C(F)F ZINC000051655946 568139601 /nfs/dbraw/zinc/13/96/01/568139601.db2.gz YTAMLCXRDFZOEN-ZDUSSCGKSA-N -1 3 364.355 4.711 20 30 FJEDHM Cc1[nH]c2ccc(Cl)cc2c1C([O-])=C(C#N)c1nc2ccccc2n1C ZINC000152008081 568302452 /nfs/dbraw/zinc/30/24/52/568302452.db2.gz AONQSOQLNMUTRT-CQSZACIVSA-N -1 3 362.820 4.507 20 30 FJEDHM CC(C)(C)[C@H]1CCc2c(C#N)c([N-]C(=O)c3ocnc3C3CC3)sc2C1 ZINC000570476242 568478498 /nfs/dbraw/zinc/47/84/98/568478498.db2.gz JQDNKMMCGVLJCR-LBPRGKRZSA-N -1 3 369.490 4.888 20 30 FJEDHM Cc1nc(C2CC2)oc1C(=O)[N-]c1sc2c(c1C#N)[C@H](C)C[C@H](C)C2 ZINC000570927794 568707497 /nfs/dbraw/zinc/70/74/97/568707497.db2.gz OUODFWVPYKUTOV-VHSXEESVSA-N -1 3 355.463 4.732 20 30 FJEDHM Cc1nc(C2CC2)oc1C(=O)[N-]c1sc2c(c1C#N)[C@@H](C)C[C@@H](C)C2 ZINC000570927795 568707989 /nfs/dbraw/zinc/70/79/89/568707989.db2.gz OUODFWVPYKUTOV-ZJUUUORDSA-N -1 3 355.463 4.732 20 30 FJEDHM N#Cc1cc(F)cc(C2(c3nc(-c4ccc([O-])c5ccccc45)no3)CC2)c1 ZINC000436619013 568059559 /nfs/dbraw/zinc/05/95/59/568059559.db2.gz PWHMHWFMKXQODK-UHFFFAOYSA-N -1 3 371.371 4.686 20 30 FJEDHM N#Cc1ccc(C2(c3nc(-c4ccc([O-])c5ccccc45)no3)CC2)cc1 ZINC000436615789 568059572 /nfs/dbraw/zinc/05/95/72/568059572.db2.gz GDJNFKRMWQPYFP-UHFFFAOYSA-N -1 3 353.381 4.547 20 30 FJEDHM Cc1csc([N-]C(=O)c2csc(Cc3ccc(C)cc3)n2)c1C#N ZINC000568641397 568103727 /nfs/dbraw/zinc/10/37/27/568103727.db2.gz KRGPGOLMIPUYGM-UHFFFAOYSA-N -1 3 353.472 4.536 20 30 FJEDHM Cc1[nH]c2ccc(Cl)cc2c1C([O-])=C(C#N)c1nc2ccccc2n1C ZINC000152008148 568302569 /nfs/dbraw/zinc/30/25/69/568302569.db2.gz AONQSOQLNMUTRT-AWEZNQCLSA-N -1 3 362.820 4.507 20 30 FJEDHM