smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)ccc1O ZINC000408895925 570695693 /nfs/dbraw/zinc/69/56/93/570695693.db2.gz GEKMXFWOAGMULE-SFQUDFHCSA-N 0 2 362.385 3.096 40 30 FGEBLN Cc1cccc([C@@H]2c3c(nc(Nc4ccccc4)[nH]c3=O)NC(=O)[C@@H]2C#N)c1 ZINC000019961387 494464869 /nfs/dbraw/zinc/46/48/69/494464869.db2.gz YLFSYCOSNWCRHC-CVEARBPZSA-N 0 2 371.400 3.046 40 30 FGEBLN Cc1cccc([C@@H]2c3c(nc(Nc4ccccc4)[nH]c3=O)NC(=O)C2C#N)c1 ZINC000019961387 494464883 /nfs/dbraw/zinc/46/48/83/494464883.db2.gz YLFSYCOSNWCRHC-CVEARBPZSA-N 0 2 371.400 3.046 40 30 FGEBLN Cc1cccc(N2C(=O)NC(=O)C(=CNc3ccccc3Cl)C2=O)c1 ZINC000408535882 499591928 /nfs/dbraw/zinc/59/19/28/499591928.db2.gz OWLCYMLQNTVXJF-CYBMUJFWSA-N 0 2 355.781 3.250 40 30 FGEBLN COc1cccc(C=NNc2cc(C)nc(-c3ccccc3O)n2)c1O ZINC000036653061 525776161 /nfs/dbraw/zinc/77/61/61/525776161.db2.gz NVWKNYCCCLJTGO-JAIQZWGSSA-N 0 2 350.378 3.318 40 30 FGEBLN Cc1ccc([C@H]2c3c(nc(Nc4ccccc4)[nH]c3=O)NC(=O)[C@H]2C#N)cc1 ZINC000021005797 494484831 /nfs/dbraw/zinc/48/48/31/494484831.db2.gz YGNSSHYVMLTHPO-JKSUJKDBSA-N 0 2 371.400 3.046 40 30 FGEBLN Cc1ccc([C@H]2c3c(nc(Nc4ccccc4)[nH]c3=O)NC(=O)C2C#N)cc1 ZINC000021005797 494484834 /nfs/dbraw/zinc/48/48/34/494484834.db2.gz YGNSSHYVMLTHPO-JKSUJKDBSA-N 0 2 371.400 3.046 40 30 FGEBLN OC(C#C[C@@](O)(c1ccccc1)C(F)(F)F)(C(F)(F)F)C(F)(F)F ZINC000095682110 494989073 /nfs/dbraw/zinc/98/90/73/494989073.db2.gz JOGGFTPFAJRZEF-SECBINFHSA-N 0 2 366.179 3.296 40 30 FGEBLN Cc1ccccc1N1C(=O)NC(=O)C(=CNc2cccc(Cl)c2)C1=O ZINC000408533200 499591594 /nfs/dbraw/zinc/59/15/94/499591594.db2.gz JOKVUVBJYIOBMD-CQSZACIVSA-N 0 2 355.781 3.250 40 30 FGEBLN CCc1nnc(C2=C(O)C(=Cc3ccc(OC(C)=O)cc3)SC2=N)s1 ZINC000137429498 495440993 /nfs/dbraw/zinc/44/09/93/495440993.db2.gz YBEARCMXGXEEFY-FOCIWHPXSA-N 0 2 373.459 3.444 40 30 FGEBLN C#CCN1C(=O)S/C(=C/c2cc(Cl)c(O)c(Br)c2)C1=O ZINC000408916486 499595331 /nfs/dbraw/zinc/59/53/31/499595331.db2.gz DFLJGFPVQYAWMJ-UXBLZVDNSA-N 0 2 372.627 3.478 40 30 FGEBLN Cc1ccccc1/C=N/N=C1/NC(=O)[C@H](Cc2ccccc2[N+](=O)[O-])S1 ZINC000005214783 206191228 /nfs/dbraw/zinc/19/12/28/206191228.db2.gz JDUXPYCXFDGHIY-ZVCOJXFSSA-N 0 2 368.418 3.067 40 30 FGEBLN COc1ccccc1[C@@H](c1c(C)[nH]n(Cc2ccccc2)c1=O)C(C#N)C#N ZINC000100564438 495065317 /nfs/dbraw/zinc/06/53/17/495065317.db2.gz LUORPJDVYTXPIN-RTWAWAEBSA-N 0 2 372.428 3.477 40 30 FGEBLN Cc1cccc(N2C(=O)NC(=O)C(=CNc3cccc(Cl)c3)C2=O)c1 ZINC000408529167 499591708 /nfs/dbraw/zinc/59/17/08/499591708.db2.gz CGTGTWSKXCOZTP-OAHLLOKOSA-N 0 2 355.781 3.250 40 30 FGEBLN Cc1ccccc1N1C(=O)NC(=O)C(=CNc2ccccc2Cl)C1=O ZINC000408534861 499591999 /nfs/dbraw/zinc/59/19/99/499591999.db2.gz MSHXSZJXEGSKSE-LBPRGKRZSA-N 0 2 355.781 3.250 40 30 FGEBLN C=CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3cccc(F)c3)C2=O)cc1 ZINC000408912968 499595288 /nfs/dbraw/zinc/59/52/88/499595288.db2.gz IWNNTZZQQBTXOM-GZTJUZNOSA-N 0 2 366.348 3.057 40 30 FGEBLN C=CCOc1cccc(/C=C2/C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)c1 ZINC000408937206 570701500 /nfs/dbraw/zinc/70/15/00/570701500.db2.gz NDWFLDRVWJGOLC-AQTBWJFISA-N 0 2 362.385 3.226 40 30 FGEBLN CC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)C1=NNc1ccc(C)cc1C ZINC000004714124 206182751 /nfs/dbraw/zinc/18/27/51/206182751.db2.gz VCUIGABSSXJSQT-JZJYNLBNSA-N 0 2 351.366 3.402 40 30 FGEBLN Cc1cccc(NC(=O)CC2S/C(=N/c3nccs3)N(C)C2=O)c1 ZINC000013151744 206300995 /nfs/dbraw/zinc/30/09/95/206300995.db2.gz CFZTVNPUPMJBGS-NWLJZCLZSA-N 0 2 360.464 3.042 40 30 FGEBLN Cc1cccc(NC(=O)C[C@@H]2S/C(=N/c3nccs3)N(C)C2=O)c1 ZINC000013151744 206301000 /nfs/dbraw/zinc/30/10/00/206301000.db2.gz CFZTVNPUPMJBGS-NWLJZCLZSA-N 0 2 360.464 3.042 40 30 FGEBLN C=CCSc1nnc(NS(=O)(=O)c2c(C)cc(OC)cc2C)s1 ZINC000225261050 519090418 /nfs/dbraw/zinc/09/04/18/519090418.db2.gz CTTLGJIVJREWRX-UHFFFAOYSA-N 0 2 371.509 3.242 40 30 FGEBLN CC(C)OC(=O)COc1ccc(/C=N/c2cc([N+](=O)[O-])ccc2O)cc1 ZINC000409186674 570737661 /nfs/dbraw/zinc/73/76/61/570737661.db2.gz GITZJSOJHBGEBE-VXLYETTFSA-N 0 2 358.350 3.381 40 30 FGEBLN CN1C2=C(C(=O)CCC2)C(c2ccc(O)c([N+](=O)[O-])c2)C2=C1CCCC2=O ZINC000409047991 263520440 /nfs/dbraw/zinc/52/04/40/263520440.db2.gz VMGKKPWWQISCNQ-UHFFFAOYSA-N 0 2 368.389 3.344 40 30 FGEBLN CC[C@H]1S/C(=N\c2ccccc2)N(S(=O)(=O)c2ccccc2)C1=O ZINC000095351771 494960557 /nfs/dbraw/zinc/96/05/57/494960557.db2.gz GYVRYJYJSZOIOT-BQASMSSTSA-N 0 2 360.460 3.417 40 30 FGEBLN CCC1S/C(=N\c2ccccc2)N(S(=O)(=O)c2ccccc2)C1=O ZINC000095351771 494960565 /nfs/dbraw/zinc/96/05/65/494960565.db2.gz GYVRYJYJSZOIOT-BQASMSSTSA-N 0 2 360.460 3.417 40 30 FGEBLN O=C1NC(=O)N(c2ccccc2F)C(=O)C1=CNc1ccccc1Cl ZINC000408535770 499591858 /nfs/dbraw/zinc/59/18/58/499591858.db2.gz ORWHCDFLTIGEID-JTQLQIEISA-N 0 2 359.744 3.081 40 30 FGEBLN CCn1c(=O)c(/C=N/NC(=S)Nc2ccccc2)c(O)c2ccccc21 ZINC000103461934 209253403 /nfs/dbraw/zinc/25/34/03/209253403.db2.gz VOXYFTRXCKFIIZ-UDWIEESQSA-N 0 2 366.446 3.048 40 30 FGEBLN Cc1ccccc1N1C(=O)NC(=O)C(=CNc2cccc(Cl)c2)C1=O ZINC000408533196 499591657 /nfs/dbraw/zinc/59/16/57/499591657.db2.gz JOKVUVBJYIOBMD-AWEZNQCLSA-N 0 2 355.781 3.250 40 30 FGEBLN O=C1CCCC2=C1C(c1ccc(O)c([N+](=O)[O-])c1)C1=C(CCCC1=O)O2 ZINC000409034514 570715141 /nfs/dbraw/zinc/71/51/41/570715141.db2.gz OBIYPRQJXMFQBM-UHFFFAOYSA-N 0 2 355.346 3.428 40 30 FGEBLN CC1=NN(c2ccccc2)C(=O)C1C=NNC(=S)Nc1ccccc1 ZINC000072337901 494153968 /nfs/dbraw/zinc/15/39/68/494153968.db2.gz QXBSTUHXJAIUAD-UNOMPAQXSA-N 0 2 351.435 3.207 40 30 FGEBLN Cc1[nH]n(-c2ccccc2)c(=O)c1C=NNC(=S)Nc1ccccc1 ZINC000072337901 494153970 /nfs/dbraw/zinc/15/39/70/494153970.db2.gz QXBSTUHXJAIUAD-UNOMPAQXSA-N 0 2 351.435 3.207 40 30 FGEBLN Cc1ccc(S(=O)(=O)Oc2ccc(Br)cc2/C=N/O)cc1 ZINC000015225729 494342696 /nfs/dbraw/zinc/34/26/96/494342696.db2.gz JEVNJEGHGJNUDZ-CXUHLZMHSA-N 0 2 370.224 3.333 40 30 FGEBLN Cc1ccc(N2C(=O)NC(=O)C(=CNc3cccc(Cl)c3)C2=O)cc1 ZINC000408529903 499591481 /nfs/dbraw/zinc/59/14/81/499591481.db2.gz DKDQWJZAFPSETE-HNNXBMFYSA-N 0 2 355.781 3.250 40 30 FGEBLN COc1ccc(N=C2NC(=O)/C(=C/c3ccc(O)c([N+](=O)[O-])c3)S2)cc1 ZINC000408903844 570696496 /nfs/dbraw/zinc/69/64/96/570696496.db2.gz AEGIVVIDYGNDNV-DHDCSXOGSA-N 0 2 371.374 3.201 40 30 FGEBLN Cc1ccccc1N1C(=O)NC(=O)C(=CNc2ccc(Cl)cc2)C1=O ZINC000408535346 499591949 /nfs/dbraw/zinc/59/19/49/499591949.db2.gz NSCMJMYLGKHWBI-AWEZNQCLSA-N 0 2 355.781 3.250 40 30 FGEBLN COc1ccc([C@@H]2C(C(C)=O)=C(O)C(=O)N2c2ccccc2OC)cc1 ZINC000066091546 494275309 /nfs/dbraw/zinc/27/53/09/494275309.db2.gz MTOYTMBGKOEARK-GOSISDBHSA-N 0 2 353.374 3.193 40 30 FGEBLN Cc1cccc(NC=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)c1 ZINC000408536654 499591937 /nfs/dbraw/zinc/59/19/37/499591937.db2.gz SJHWKWLPOOABOU-HNNXBMFYSA-N 0 2 355.781 3.250 40 30 FGEBLN Cc1cccc(N2C(=O)NC(=O)C(=CNc3ccc(Cl)cc3)C2=O)c1 ZINC000408535309 499591907 /nfs/dbraw/zinc/59/19/07/499591907.db2.gz NNVFTWIIHIYUTA-HNNXBMFYSA-N 0 2 355.781 3.250 40 30 FGEBLN O=C1NC(=O)N(c2ccccc2F)C(=O)C1=CNc1ccccc1Cl ZINC000408535771 499591935 /nfs/dbraw/zinc/59/19/35/499591935.db2.gz ORWHCDFLTIGEID-SNVBAGLBSA-N 0 2 359.744 3.081 40 30 FGEBLN Cc1ccccc1NC(=O)CC1S/C(=N\Cc2ccccc2)NC1=O ZINC000004980141 525242725 /nfs/dbraw/zinc/24/27/25/525242725.db2.gz XBVOETKMOAKPGP-MRXNPFEDSA-N 0 2 353.447 3.111 40 30 FGEBLN Cc1ccccc1NC(=O)C[C@H]1S/C(=N\Cc2ccccc2)NC1=O ZINC000004980141 525242742 /nfs/dbraw/zinc/24/27/42/525242742.db2.gz XBVOETKMOAKPGP-MRXNPFEDSA-N 0 2 353.447 3.111 40 30 FGEBLN Cc1cccc(NC=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)c1 ZINC000408536655 499591884 /nfs/dbraw/zinc/59/18/84/499591884.db2.gz SJHWKWLPOOABOU-OAHLLOKOSA-N 0 2 355.781 3.250 40 30 FGEBLN N#Cc1ccccc1Cn1cc([C@@H]2[NH2+][C@H](C(=O)[O-])CS2)c2ccccc21 ZINC000408811929 499595127 /nfs/dbraw/zinc/59/51/27/499595127.db2.gz MBIBZALOMNNSFP-PKOBYXMFSA-N 0 2 363.442 3.349 40 30 FGEBLN CCc1nnc(C2=C(O)C(=Cc3ccc([N+](=O)[O-])o3)SC2=N)s1 ZINC000005988028 493949078 /nfs/dbraw/zinc/94/90/78/493949078.db2.gz BSVLUFIPBDZJNC-VOKXKFPNSA-N 0 2 350.381 3.020 40 30 FGEBLN Cc1ccc(NC(=O)CC2S/C(=N/c3nccs3)N(C)C2=O)c(C)c1 ZINC000013151740 494280441 /nfs/dbraw/zinc/28/04/41/494280441.db2.gz PYIDSPHLBOGRAT-XXADUYMVSA-N 0 2 374.491 3.350 40 30 FGEBLN Cc1ccc(NC(=O)C[C@@H]2S/C(=N/c3nccs3)N(C)C2=O)c(C)c1 ZINC000013151740 494280445 /nfs/dbraw/zinc/28/04/45/494280445.db2.gz PYIDSPHLBOGRAT-XXADUYMVSA-N 0 2 374.491 3.350 40 30 FGEBLN Cc1ccccc1NC(=O)CC1S/C(=N/c2nccs2)N(C)C1=O ZINC000013151742 494280504 /nfs/dbraw/zinc/28/05/04/494280504.db2.gz BDIRJRPBUDVNTP-NWLJZCLZSA-N 0 2 360.464 3.042 40 30 FGEBLN Cc1ccccc1NC(=O)C[C@@H]1S/C(=N/c2nccs2)N(C)C1=O ZINC000013151742 494280506 /nfs/dbraw/zinc/28/05/06/494280506.db2.gz BDIRJRPBUDVNTP-NWLJZCLZSA-N 0 2 360.464 3.042 40 30 FGEBLN O=[N+]([O-])c1ccc(O)c(/C=N/CCNc2ccc(Cl)cc2[N+](=O)[O-])c1 ZINC000019596770 494452484 /nfs/dbraw/zinc/45/24/84/494452484.db2.gz BAFGRSHCWZVXKR-RQZCQDPDSA-N 0 2 364.745 3.393 40 30 FGEBLN N#Cc1ccccc1Cn1cc([C@H]2[NH2+][C@@H](C(=O)[O-])CS2)c2ccccc21 ZINC000408811920 499595130 /nfs/dbraw/zinc/59/51/30/499595130.db2.gz MBIBZALOMNNSFP-MJGOQNOKSA-N 0 2 363.442 3.349 40 30 FGEBLN C=CCSc1nnc(NS(=O)(=O)Cc2ccc(Cl)cc2)s1 ZINC000225851954 519090513 /nfs/dbraw/zinc/09/05/13/519090513.db2.gz DCLKINPVTNIDKY-UHFFFAOYSA-N 0 2 361.901 3.412 40 30 FGEBLN COc1c(F)c(F)c(C(=O)Cc2nc3ccccc3[nH]c2=O)c(F)c1F ZINC000018153542 207627319 /nfs/dbraw/zinc/62/73/19/207627319.db2.gz FBFMAYVZWJLYNM-RMKNXTFCSA-N 0 2 366.270 3.382 40 30 FGEBLN CC[C@@H]1S/C(=N\c2ccccc2)N(S(=O)(=O)c2ccccc2)C1=O ZINC000018176724 494427741 /nfs/dbraw/zinc/42/77/41/494427741.db2.gz GYVRYJYJSZOIOT-DVEDPGPFSA-N 0 2 360.460 3.417 40 30 FGEBLN CCC1S/C(=N\c2ccccc2)N(S(=O)(=O)c2ccccc2)C1=O ZINC000018176724 494427744 /nfs/dbraw/zinc/42/77/44/494427744.db2.gz GYVRYJYJSZOIOT-DVEDPGPFSA-N 0 2 360.460 3.417 40 30 FGEBLN Cc1ccc([C@@H]2c3c(nc(Nc4ccccc4)[nH]c3=O)NC(=O)[C@H]2C#N)cc1 ZINC000021005799 494484744 /nfs/dbraw/zinc/48/47/44/494484744.db2.gz YGNSSHYVMLTHPO-HOTGVXAUSA-N 0 2 371.400 3.046 40 30 FGEBLN Cc1ccc([C@@H]2c3c(nc(Nc4ccccc4)[nH]c3=O)NC(=O)C2C#N)cc1 ZINC000021005799 494484754 /nfs/dbraw/zinc/48/47/54/494484754.db2.gz YGNSSHYVMLTHPO-HOTGVXAUSA-N 0 2 371.400 3.046 40 30 FGEBLN CCc1nnc(C2=C(O)C(=Cc3ccc4c(c3)OCO4)SC2=N)s1 ZINC000138827427 495468713 /nfs/dbraw/zinc/46/87/13/495468713.db2.gz ZASCSUMOXHRAGR-SBUQVKOSSA-N 0 2 359.432 3.247 40 30 FGEBLN Cc1ccc(NC(=O)CC2S/C(=N/c3nccs3)N(C)C2=O)c(C)c1 ZINC000013151739 210182592 /nfs/dbraw/zinc/18/25/92/210182592.db2.gz PYIDSPHLBOGRAT-HZDTVXMRSA-N 0 2 374.491 3.350 40 30 FGEBLN Cc1ccc(NC(=O)C[C@H]2S/C(=N/c3nccs3)N(C)C2=O)c(C)c1 ZINC000013151739 210182597 /nfs/dbraw/zinc/18/25/97/210182597.db2.gz PYIDSPHLBOGRAT-HZDTVXMRSA-N 0 2 374.491 3.350 40 30 FGEBLN N#CCOc1ccc(C=C2C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc1 ZINC000059135055 493902968 /nfs/dbraw/zinc/90/29/68/493902968.db2.gz FKVVVGUTALDMBW-LFIBNONCSA-N 0 2 365.320 3.235 40 30 FGEBLN C=CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc1 ZINC000408857332 570692939 /nfs/dbraw/zinc/69/29/39/570692939.db2.gz NTUNRRBWQBTESQ-SFQUDFHCSA-N 0 2 366.348 3.057 40 30 FGEBLN Cc1ccc(NC=C2C(=O)NC(=O)N(c3ccccc3F)C2=O)cc1C ZINC000408532515 499591583 /nfs/dbraw/zinc/59/15/83/499591583.db2.gz IHMINPHPFRQYIQ-AWEZNQCLSA-N 0 2 353.353 3.044 40 30 FGEBLN Cc1ccc(NC=C2C(=O)NC(=O)N(c3ccccc3F)C2=O)c(C)c1 ZINC000408529851 499591633 /nfs/dbraw/zinc/59/16/33/499591633.db2.gz DHAQFOBIZIDUDK-ZDUSSCGKSA-N 0 2 353.353 3.044 40 30 FGEBLN Cc1cccc(N2C(=O)NC(=O)C(=CNc3ccc(Cl)cc3)C2=O)c1 ZINC000408535310 499591900 /nfs/dbraw/zinc/59/19/00/499591900.db2.gz NNVFTWIIHIYUTA-OAHLLOKOSA-N 0 2 355.781 3.250 40 30 FGEBLN Cc1ccc(N2C(=O)NC(=O)C(=CNc3ccccc3Cl)C2=O)cc1 ZINC000408537879 499591902 /nfs/dbraw/zinc/59/19/02/499591902.db2.gz XWARGMAPFGKSCG-ZDUSSCGKSA-N 0 2 355.781 3.250 40 30 FGEBLN C=CCSc1nnc(NS(=O)(=O)c2ccc(OC)c(CC)c2)s1 ZINC000224678266 519089762 /nfs/dbraw/zinc/08/97/62/519089762.db2.gz SFZMUFSOMZBOTR-UHFFFAOYSA-N 0 2 371.509 3.188 40 30 FGEBLN C=CCSc1nnc(NS(=O)(=O)Cc2cccc(Cl)c2)s1 ZINC000225066337 519091080 /nfs/dbraw/zinc/09/10/80/519091080.db2.gz GTYWYFNMCJYUKZ-UHFFFAOYSA-N 0 2 361.901 3.412 40 30 FGEBLN O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)C1=CNc1ccc(F)cc1 ZINC000408533076 499591477 /nfs/dbraw/zinc/59/14/77/499591477.db2.gz JKDWJXMJEYFUPZ-AWEZNQCLSA-N 0 2 359.744 3.081 40 30 FGEBLN O=[N+]([O-])c1ccc(O)c(C=NNc2ncnc3sc4c(c32)CCC4)c1 ZINC000034107264 494065282 /nfs/dbraw/zinc/06/52/82/494065282.db2.gz OXNAUMJGLMYEBP-FBCYGCLPSA-N 0 2 355.379 3.240 40 30 FGEBLN C=CCSc1nnc(NS(=O)(=O)c2ccc(OCC)cc2)s1 ZINC000222864744 497028476 /nfs/dbraw/zinc/02/84/76/497028476.db2.gz OHMKVCCAQBTNHB-UHFFFAOYSA-N 0 2 357.482 3.016 40 30 FGEBLN O=C1NC(=O)N(c2ccccc2F)C(=O)C1=CNc1cccc(Cl)c1 ZINC000408532136 499591602 /nfs/dbraw/zinc/59/16/02/499591602.db2.gz IELZBWVGVDRICH-GFCCVEGCSA-N 0 2 359.744 3.081 40 30 FGEBLN Cc1ccc(C(=O)C[C@@H]2SC(=NN=Cc3ccccc3)NC2=O)cc1 ZINC000016739601 526049902 /nfs/dbraw/zinc/04/99/02/526049902.db2.gz SATCNCPOSXQHQE-RONKMWSCSA-N 0 2 351.431 3.190 40 30 FGEBLN Cc1ccc(C(=O)CC2SC(=NN=Cc3ccccc3)NC2=O)cc1 ZINC000016739601 526049922 /nfs/dbraw/zinc/04/99/22/526049922.db2.gz SATCNCPOSXQHQE-RONKMWSCSA-N 0 2 351.431 3.190 40 30 FGEBLN C/C(=N/N=C1/NC(=O)[C@H](Cc2ccccc2[N+](=O)[O-])S1)c1ccccc1 ZINC000006014532 493949008 /nfs/dbraw/zinc/94/90/08/493949008.db2.gz HREPGTQTOXFPLC-DEFALTHMSA-N 0 2 368.418 3.149 40 30 FGEBLN Cc1ccc(NC=C2C(=O)NC(=O)N(c3ccccc3F)C2=O)cc1C ZINC000408532516 499591609 /nfs/dbraw/zinc/59/16/09/499591609.db2.gz IHMINPHPFRQYIQ-CQSZACIVSA-N 0 2 353.353 3.044 40 30 FGEBLN C/C(=N/N=C1/NC(=O)[C@@H](Cc2ccccc2[N+](=O)[O-])S1)c1ccccc1 ZINC000006014537 518449304 /nfs/dbraw/zinc/44/93/04/518449304.db2.gz HREPGTQTOXFPLC-SDLDRHLBSA-N 0 2 368.418 3.149 40 30 FGEBLN COc1ccccc1N1C(=O)C(O)=C(C(C)=O)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000066091544 221240086 /nfs/dbraw/zinc/24/00/86/221240086.db2.gz MVNZVVVCBUYJBQ-QGZVFWFLSA-N 0 2 368.345 3.092 40 30 FGEBLN COc1ccc(N=C2NC(=O)/C(=C\c3cccc([N+](=O)[O-])c3O)S2)cc1 ZINC000408964496 263510472 /nfs/dbraw/zinc/51/04/72/263510472.db2.gz HHPWHPLYXSZXNO-NTEUORMPSA-N 0 2 371.374 3.201 40 30 FGEBLN N#C[C@H]1C(=O)Nc2[nH]n(-c3ccccc3)c(=O)c2[C@@H]1c1ccc(Cl)cc1 ZINC000014163225 494307145 /nfs/dbraw/zinc/30/71/45/494307145.db2.gz YPXIEQTWADRGOJ-HUUCEWRRSA-N 0 2 364.792 3.455 40 30 FGEBLN N#CC1C(=O)Nc2[nH]n(-c3ccccc3)c(=O)c2[C@@H]1c1ccc(Cl)cc1 ZINC000014163225 494307147 /nfs/dbraw/zinc/30/71/47/494307147.db2.gz YPXIEQTWADRGOJ-HUUCEWRRSA-N 0 2 364.792 3.455 40 30 FGEBLN Cc1ccc(N2C(=O)C(=CNc3ccccc3S)C(=O)NC2=S)cc1 ZINC000408756162 499594845 /nfs/dbraw/zinc/59/48/45/499594845.db2.gz UJHJWYRVRXDJAR-GJUHEBOISA-N 0 2 369.471 3.050 40 30 FGEBLN O=C1NC(=Nc2ccc(F)cc2)S/C1=C/c1cccc([N+](=O)[O-])c1O ZINC000408962447 499595383 /nfs/dbraw/zinc/59/53/83/499595383.db2.gz SEOBQLNESMBWSI-MDWZMJQESA-N 0 2 359.338 3.331 40 30 FGEBLN Cc1ccc([C@H]2c3c(nc(Nc4ccccc4)[nH]c3=O)NC(=O)[C@@H]2C#N)cc1 ZINC000021005793 220347611 /nfs/dbraw/zinc/34/76/11/220347611.db2.gz YGNSSHYVMLTHPO-HZPDHXFCSA-N 0 2 371.400 3.046 40 30 FGEBLN Cc1ccc([C@H]2c3c(nc(Nc4ccccc4)[nH]c3=O)NC(=O)C2C#N)cc1 ZINC000021005793 220347615 /nfs/dbraw/zinc/34/76/15/220347615.db2.gz YGNSSHYVMLTHPO-HZPDHXFCSA-N 0 2 371.400 3.046 40 30 FGEBLN OC(C#C[C@](O)(c1ccccc1)C(F)(F)F)(C(F)(F)F)C(F)(F)F ZINC000095682109 494989111 /nfs/dbraw/zinc/98/91/11/494989111.db2.gz JOGGFTPFAJRZEF-VIFPVBQESA-N 0 2 366.179 3.296 40 30 FGEBLN Cc1cccc(N2C(=O)NC(=O)C(=CNc3cccc(Cl)c3)C2=O)c1 ZINC000408529164 499591711 /nfs/dbraw/zinc/59/17/11/499591711.db2.gz CGTGTWSKXCOZTP-HNNXBMFYSA-N 0 2 355.781 3.250 40 30 FGEBLN Cc1ccc(NC=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1 ZINC000408537794 499591890 /nfs/dbraw/zinc/59/18/90/499591890.db2.gz XHYJKAUFJAOEJV-OAHLLOKOSA-N 0 2 355.781 3.250 40 30 FGEBLN COc1ccccc1/N=C1\NC(=O)/C(=C/c2cccc([N+](=O)[O-])c2O)S1 ZINC000059226937 221125084 /nfs/dbraw/zinc/12/50/84/221125084.db2.gz CYPAJKDYISGABK-ZROIWOOFSA-N 0 2 371.374 3.201 40 30 FGEBLN N#C[C@H]1C(=O)Nc2[nH]n(-c3ccccc3)c(=O)c2[C@H]1c1ccc(Cl)cc1 ZINC000014163221 494307178 /nfs/dbraw/zinc/30/71/78/494307178.db2.gz YPXIEQTWADRGOJ-CABCVRRESA-N 0 2 364.792 3.455 40 30 FGEBLN N#CC1C(=O)Nc2[nH]n(-c3ccccc3)c(=O)c2[C@H]1c1ccc(Cl)cc1 ZINC000014163221 494307183 /nfs/dbraw/zinc/30/71/83/494307183.db2.gz YPXIEQTWADRGOJ-CABCVRRESA-N 0 2 364.792 3.455 40 30 FGEBLN O=C1N/C(=N/c2ccc(F)cc2)S/C1=C/c1ccc(O)c([N+](=O)[O-])c1 ZINC000059105686 493902406 /nfs/dbraw/zinc/90/24/06/493902406.db2.gz ABNPLDOZRPKVID-RIYZIHGNSA-N 0 2 359.338 3.331 40 30 FGEBLN CC1(C)CC(=O)C2=C(C1)Nc1c(C#N)c(=O)[nH]c(N)c1[C@@H]2c1ccccc1 ZINC000078550090 494317803 /nfs/dbraw/zinc/31/78/03/494317803.db2.gz AVGVQPMZKAFPLR-OAHLLOKOSA-N 0 2 360.417 3.029 40 30 FGEBLN C=CCOc1ccccc1/C=C1\C(=O)NC(=O)N(c2ccccc2C)C1=O ZINC000408797908 499594946 /nfs/dbraw/zinc/59/49/46/499594946.db2.gz CZOPZKQINHAOFI-DTQAZKPQSA-N 0 2 362.385 3.226 40 30 FGEBLN C=CCOc1ccccc1/C=C1/C(=O)NC(=O)N(c2ccccc2F)C1=O ZINC000408868041 570693898 /nfs/dbraw/zinc/69/38/98/570693898.db2.gz NFKJLPDHUXOZEV-OWBHPGMISA-N 0 2 366.348 3.057 40 30 FGEBLN Cc1cnn(-c2cc(NN=Cc3cc(Cl)cc(Cl)c3O)ncn2)c1 ZINC000004595720 493883631 /nfs/dbraw/zinc/88/36/31/493883631.db2.gz MEBDEEHACRYYCW-CGOBSMCZSA-N 0 2 363.208 3.429 40 30 FGEBLN Cc1cnn(-c2cc(N=NCc3cc(Cl)cc(Cl)c3O)ncn2)c1 ZINC000004595720 493883634 /nfs/dbraw/zinc/88/36/34/493883634.db2.gz MEBDEEHACRYYCW-CGOBSMCZSA-N 0 2 363.208 3.429 40 30 FGEBLN O=S(=O)(Oc1ccc(Br)cc1/C=N/O)c1ccccc1 ZINC000409070241 499595786 /nfs/dbraw/zinc/59/57/86/499595786.db2.gz NOWYHEQOMJRCQB-OQLLNIDSSA-N 0 2 356.197 3.025 40 30 FGEBLN O=C1NC(=O)N(c2ccccc2F)C(=O)C1=CNc1ccc(Cl)cc1 ZINC000408537746 499591868 /nfs/dbraw/zinc/59/18/68/499591868.db2.gz WYLYWXIBWHSZOE-LBPRGKRZSA-N 0 2 359.744 3.081 40 30 FGEBLN Cc1ccc(NC=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1 ZINC000408537793 499591969 /nfs/dbraw/zinc/59/19/69/499591969.db2.gz XHYJKAUFJAOEJV-HNNXBMFYSA-N 0 2 355.781 3.250 40 30 FGEBLN CCn1c2ccccc2[nH]c1=NN=Cc1cc(OC)cc([N+](=O)[O-])c1O ZINC000408692454 499593850 /nfs/dbraw/zinc/59/38/50/499593850.db2.gz MUVWLBRORVJKSM-VCHYOVAHSA-N 0 2 355.354 3.125 40 30 FGEBLN Cc1cccc([C@@H]2c3c(nc(Nc4ccccc4)[nH]c3=O)NC(=O)[C@H]2C#N)c1 ZINC000019961395 220309351 /nfs/dbraw/zinc/30/93/51/220309351.db2.gz YLFSYCOSNWCRHC-HOTGVXAUSA-N 0 2 371.400 3.046 40 30 FGEBLN Cc1cccc([C@@H]2c3c(nc(Nc4ccccc4)[nH]c3=O)NC(=O)C2C#N)c1 ZINC000019961395 220309357 /nfs/dbraw/zinc/30/93/57/220309357.db2.gz YLFSYCOSNWCRHC-HOTGVXAUSA-N 0 2 371.400 3.046 40 30 FGEBLN Cc1cccc(N2C(=O)NC(=O)C(=CNc3ccccc3Cl)C2=O)c1 ZINC000408535883 499591964 /nfs/dbraw/zinc/59/19/64/499591964.db2.gz OWLCYMLQNTVXJF-ZDUSSCGKSA-N 0 2 355.781 3.250 40 30 FGEBLN O=C1NC(=Nc2ccccc2F)S/C1=C\c1ccc(O)c([N+](=O)[O-])c1 ZINC000408865418 570693890 /nfs/dbraw/zinc/69/38/90/570693890.db2.gz DGDQUKOPIBIROD-ZSOIEALJSA-N 0 2 359.338 3.331 40 30 FGEBLN N#Cc1ccccc1Cn1cc([C@@H]2[NH2+][C@@H](C(=O)[O-])CS2)c2ccccc21 ZINC000408811914 499595243 /nfs/dbraw/zinc/59/52/43/499595243.db2.gz MBIBZALOMNNSFP-IEBWSBKVSA-N 0 2 363.442 3.349 40 30 FGEBLN C=CCSc1nnc(NS(=O)(=O)c2ccc(OC)c(C)c2C)s1 ZINC000224532665 519091466 /nfs/dbraw/zinc/09/14/66/519091466.db2.gz XEEZGUCXDQMWKF-UHFFFAOYSA-N 0 2 371.509 3.242 40 30 FGEBLN C/C(=N\N=C1/NC(=O)[C@H](Cc2ccccc2[N+](=O)[O-])S1)c1ccccc1 ZINC000004712946 206181818 /nfs/dbraw/zinc/18/18/18/206181818.db2.gz HREPGTQTOXFPLC-DORSJAEJSA-N 0 2 368.418 3.149 40 30 FGEBLN N#CCOc1ccccc1C=C1C(=O)NC(=O)N(c2ccc(F)cc2)C1=O ZINC000059135661 493902151 /nfs/dbraw/zinc/90/21/51/493902151.db2.gz MMAWYVDZBMGMIT-RVDMUPIBSA-N 0 2 365.320 3.235 40 30 FGEBLN Cc1ccc(N2C(=O)NC(=O)C(=CNc3ccc(Cl)cc3)C2=O)cc1 ZINC000408537985 499591888 /nfs/dbraw/zinc/59/18/88/499591888.db2.gz YCOCXKVYNYMQCZ-OAHLLOKOSA-N 0 2 355.781 3.250 40 30 FGEBLN C=CCOc1ccccc1/C=C1\C(=O)NC(=O)N(c2ccc(C)cc2)C1=O ZINC000408814443 499595153 /nfs/dbraw/zinc/59/51/53/499595153.db2.gz ZEWBQPPLHRFTAV-GHRIWEEISA-N 0 2 362.385 3.226 40 30 FGEBLN C=CCSc1nnc(NS(=O)(=O)c2ccc(SC)cc2)s1 ZINC000225348503 519091032 /nfs/dbraw/zinc/09/10/32/519091032.db2.gz GSMRJZJYJWFMCE-UHFFFAOYSA-N 0 2 359.523 3.339 40 30 FGEBLN CCc1nnc(C2=C(O)C(=Cc3ccc(O)c(OC)c3)SC2=N)s1 ZINC000135886012 495340375 /nfs/dbraw/zinc/34/03/75/495340375.db2.gz NOFIMULAYLLEOG-SPEUWIMTSA-N 0 2 361.448 3.233 40 30 FGEBLN CCc1nnc(C2=C(O)C(=Cc3ccc(O)c(OC)c3)SC2=N)s1 ZINC000006024754 493948774 /nfs/dbraw/zinc/94/87/74/493948774.db2.gz NOFIMULAYLLEOG-MVLZQLLLSA-N 0 2 361.448 3.233 40 30 FGEBLN O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)C1=CNc1ccccc1F ZINC000408527937 499591516 /nfs/dbraw/zinc/59/15/16/499591516.db2.gz AJXAUIXDCWZOTL-LBPRGKRZSA-N 0 2 359.744 3.081 40 30 FGEBLN Cc1ccccc1NC=C1C(=O)NC(=O)N(c2ccc(Cl)cc2)C1=O ZINC000408533278 499591538 /nfs/dbraw/zinc/59/15/38/499591538.db2.gz JUEJUZRFJZCHPW-CQSZACIVSA-N 0 2 355.781 3.250 40 30 FGEBLN Cc1ccc(N2C(=O)NC(=O)C(=CNc3cccc(Cl)c3)C2=O)cc1 ZINC000408529906 499591699 /nfs/dbraw/zinc/59/16/99/499591699.db2.gz DKDQWJZAFPSETE-OAHLLOKOSA-N 0 2 355.781 3.250 40 30 FGEBLN C/N=C1/S/C(=C/c2cc(Cl)c(O)c(Br)c2)C(=O)N1C ZINC000101636103 206228193 /nfs/dbraw/zinc/22/81/93/206228193.db2.gz WPRISGCGDUSQGE-KJCDSFJNSA-N 0 2 361.648 3.340 40 30 FGEBLN COc1c(F)c(F)c(C(=O)Cc2nc3ccccc3[nH]c2=O)c(F)c1F ZINC000102984338 222317217 /nfs/dbraw/zinc/31/72/17/222317217.db2.gz FBFMAYVZWJLYNM-TWGQIWQCSA-N 0 2 366.270 3.382 40 30 FGEBLN Cc1ccc(NC(=O)CC2S/C(=N/c3nccs3)N(C)C2=O)cc1C ZINC000013151738 494280088 /nfs/dbraw/zinc/28/00/88/494280088.db2.gz SLRDROFFKXSEMT-XXADUYMVSA-N 0 2 374.491 3.350 40 30 FGEBLN Cc1ccc(NC(=O)C[C@@H]2S/C(=N/c3nccs3)N(C)C2=O)cc1C ZINC000013151738 494280097 /nfs/dbraw/zinc/28/00/97/494280097.db2.gz SLRDROFFKXSEMT-XXADUYMVSA-N 0 2 374.491 3.350 40 30 FGEBLN CCc1nnc(C2=C(O)C(=Cc3ccccc3OCC#N)SC2=N)s1 ZINC000135992615 495348219 /nfs/dbraw/zinc/34/82/19/495348219.db2.gz ZSYDBFJIDXXMNF-CJTIDNFOSA-N 0 2 370.459 3.421 40 30 FGEBLN N#Cc1ccccc1Cn1cc([C@H]2[NH2+][C@H](C(=O)[O-])CS2)c2ccccc21 ZINC000408811905 499595279 /nfs/dbraw/zinc/59/52/79/499595279.db2.gz MBIBZALOMNNSFP-HKUYNNGSSA-N 0 2 363.442 3.349 40 30 FGEBLN Cc1ccccc1NC(=O)CC1S/C(=N\Cc2ccccc2)NC1=O ZINC000004980142 525243012 /nfs/dbraw/zinc/24/30/12/525243012.db2.gz XBVOETKMOAKPGP-INIZCTEOSA-N 0 2 353.447 3.111 40 30 FGEBLN Cc1ccccc1NC(=O)C[C@@H]1S/C(=N\Cc2ccccc2)NC1=O ZINC000004980142 525243016 /nfs/dbraw/zinc/24/30/16/525243016.db2.gz XBVOETKMOAKPGP-INIZCTEOSA-N 0 2 353.447 3.111 40 30 FGEBLN N#CC(C(=O)Nc1ccccc1)=C1C(=O)c2ccccc2C(O)=C1Cl ZINC000001625193 526505847 /nfs/dbraw/zinc/50/58/47/526505847.db2.gz WJXMCGGGLJDFDA-AWEZNQCLSA-N 0 2 350.761 3.337 40 30 FGEBLN C=CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3cccc(C)c3)C2=O)cc1 ZINC000408798424 499594806 /nfs/dbraw/zinc/59/48/06/499594806.db2.gz FAJTVACRLGNDOI-QGOAFFKASA-N 0 2 362.385 3.226 40 30 FGEBLN O=[N+]([O-])c1ccc(/C(=N\O)c2nc(-c3ccc([N+](=O)[O-])cc3)c[nH]2)cc1 ZINC000072414125 494167963 /nfs/dbraw/zinc/16/79/63/494167963.db2.gz JEXJJLQNSPCPJS-XDJHFCHBSA-N 0 2 353.294 3.120 40 30 FGEBLN CCc1nnc(C2=C(O)C(=Cc3ccc(C(=O)OC)cc3)SC2=N)s1 ZINC000137838307 495451751 /nfs/dbraw/zinc/45/17/51/495451751.db2.gz HNMQZCLVYYGGOP-CUPSUJSXSA-N 0 2 373.459 3.305 40 30 FGEBLN Cc1ccccc1N1C(=O)NC(=O)C(=CNc2ccccc2Cl)C1=O ZINC000408534860 499591933 /nfs/dbraw/zinc/59/19/33/499591933.db2.gz MSHXSZJXEGSKSE-GFCCVEGCSA-N 0 2 355.781 3.250 40 30 FGEBLN CCc1nnc(C2=C(O)C(=Cc3ccc(OCC#N)cc3)SC2=N)s1 ZINC000136551556 495386181 /nfs/dbraw/zinc/38/61/81/495386181.db2.gz LQQDGPYTTZNIJU-CJTIDNFOSA-N 0 2 370.459 3.421 40 30 FGEBLN O=C1NC(=O)N(c2ccccc2F)C(=O)C1=CNc1cccc(Cl)c1 ZINC000408532464 499591511 /nfs/dbraw/zinc/59/15/11/499591511.db2.gz IELZBWVGVDRICH-LBPRGKRZSA-N 0 2 359.744 3.081 40 30 FGEBLN CCc1nnc(C2=C(O)C(=Cc3ccc(C(=O)OC)cc3)SC2=N)s1 ZINC000006024756 493948377 /nfs/dbraw/zinc/94/83/77/493948377.db2.gz HNMQZCLVYYGGOP-BKEGDHPGSA-N 0 2 373.459 3.305 40 30 FGEBLN CCc1nnc(C2=C(O)C(=Cc3ccc([N+](=O)[O-])o3)SC2=N)s1 ZINC000137757618 495450390 /nfs/dbraw/zinc/45/03/90/495450390.db2.gz BSVLUFIPBDZJNC-JVKKEGOWSA-N 0 2 350.381 3.020 40 30 FGEBLN N#Cc1nc(C=C(O)c2ccccc2)c(CC(=O)c2ccccc2)nc1C#N ZINC000001588971 493796729 /nfs/dbraw/zinc/79/67/29/493796729.db2.gz MGXTZENGXJVWNL-UHFFFAOYSA-N 0 2 366.380 3.071 40 30 FGEBLN N#C[C@@H]1C(=O)Nc2[nH]n(-c3ccccc3)c(=O)c2[C@H]1c1ccc(Cl)cc1 ZINC000014163227 494306752 /nfs/dbraw/zinc/30/67/52/494306752.db2.gz YPXIEQTWADRGOJ-GJZGRUSLSA-N 0 2 364.792 3.455 40 30 FGEBLN N#CC1C(=O)Nc2[nH]n(-c3ccccc3)c(=O)c2[C@H]1c1ccc(Cl)cc1 ZINC000014163227 494306758 /nfs/dbraw/zinc/30/67/58/494306758.db2.gz YPXIEQTWADRGOJ-GJZGRUSLSA-N 0 2 364.792 3.455 40 30 FGEBLN COC(C/N=C(\C)c1c(O)c2ccccc2n(-c2ccccc2)c1=O)OC ZINC000100643595 209215959 /nfs/dbraw/zinc/21/59/59/209215959.db2.gz KAPIZUKEILRQDM-HYARGMPZSA-N 0 2 366.417 3.124 40 30 FGEBLN CCc1nnc(C2=C(O)C(=Cc3ccccc3OCC#N)SC2=N)s1 ZINC000006024758 493948865 /nfs/dbraw/zinc/94/88/65/493948865.db2.gz ZSYDBFJIDXXMNF-UZHIDJAUSA-N 0 2 370.459 3.421 40 30 FGEBLN Cc1cccc([C@H]2c3c(nc(Nc4ccccc4)[nH]c3=O)NC(=O)[C@H]2C#N)c1 ZINC000019961391 494465503 /nfs/dbraw/zinc/46/55/03/494465503.db2.gz YLFSYCOSNWCRHC-JKSUJKDBSA-N 0 2 371.400 3.046 40 30 FGEBLN Cc1cccc([C@H]2c3c(nc(Nc4ccccc4)[nH]c3=O)NC(=O)C2C#N)c1 ZINC000019961391 494465504 /nfs/dbraw/zinc/46/55/04/494465504.db2.gz YLFSYCOSNWCRHC-JKSUJKDBSA-N 0 2 371.400 3.046 40 30 FGEBLN O=C1CCCC2=C1C(c1ccc(O)c([N+](=O)[O-])c1)C1=C(CCCC1=O)N2 ZINC000409033768 570715208 /nfs/dbraw/zinc/71/52/08/570715208.db2.gz LPMORBFSPWMNBE-UHFFFAOYSA-N 0 2 354.362 3.001 40 30 FGEBLN CCC(=O)NC(=S)Nc1ccc(/N=C/c2cccc([N+](=O)[O-])c2O)cc1 ZINC000006386265 263345356 /nfs/dbraw/zinc/34/53/56/263345356.db2.gz BMMKJTQSUCFGAZ-VCHYOVAHSA-N 0 2 372.406 3.274 40 30 FGEBLN N#CCc1ccc(NS(=O)(=O)c2ccc(Br)s2)cc1 ZINC000006362285 493961287 /nfs/dbraw/zinc/96/12/87/493961287.db2.gz INQNLLIAXGXAOI-UHFFFAOYSA-N 0 2 357.254 3.377 40 30 FGEBLN Cc1ccccc1/C=N/N=C1/NC(=O)[C@@H](Cc2ccccc2[N+](=O)[O-])S1 ZINC000013304292 494284324 /nfs/dbraw/zinc/28/43/24/494284324.db2.gz JDUXPYCXFDGHIY-YDDPGSGASA-N 0 2 368.418 3.067 40 30 FGEBLN CCOc1cc(/C=N/c2ccc(N3CCOCC3)cc2)cc([N+](=O)[O-])c1O ZINC000408930844 570700772 /nfs/dbraw/zinc/70/07/72/570700772.db2.gz CTKDOFSPJBODDZ-DEDYPNTBSA-N 0 2 371.393 3.286 40 30 FGEBLN CC1(C)CC(=O)C2=C(C1)Nc1c(C#N)c(=O)[nH]c(N)c1[C@H]2c1ccccc1 ZINC000078550088 221666553 /nfs/dbraw/zinc/66/65/53/221666553.db2.gz AVGVQPMZKAFPLR-HNNXBMFYSA-N 0 2 360.417 3.029 40 30 FGEBLN C=CCOc1cccc(/C=C2\C(=O)NC(=O)N(c3ccccc3F)C2=O)c1 ZINC000408942549 570702109 /nfs/dbraw/zinc/70/21/09/570702109.db2.gz ZGIAXAWQWHFXKV-NTCAYCPXSA-N 0 2 366.348 3.057 40 30 FGEBLN CCC(=O)NC(=S)Nc1ccc(/N=C/c2cc([N+](=O)[O-])ccc2O)cc1 ZINC000006386264 263345313 /nfs/dbraw/zinc/34/53/13/263345313.db2.gz ODONHYPCFMQXGQ-VCHYOVAHSA-N 0 2 372.406 3.274 40 30 FGEBLN COc1cc(C=C2SC(=N)C(c3nccs3)=C2O)ccc1OCC#N ZINC000033613338 494061213 /nfs/dbraw/zinc/06/12/13/494061213.db2.gz SCDKVCOCEDNQCC-ZLAKOQMZSA-N 0 2 371.443 3.472 40 30 FGEBLN COc1cc(C=C2SC(=N)C(c3nccs3)=C2O)ccc1OCC#N ZINC000136759968 495399867 /nfs/dbraw/zinc/39/98/67/495399867.db2.gz SCDKVCOCEDNQCC-JMSNFKITSA-N 0 2 371.443 3.472 40 30 FGEBLN COc1ccc(N=C2NC(=O)/C(=C\c3cc([N+](=O)[O-])ccc3O)S2)cc1 ZINC000408965933 570704690 /nfs/dbraw/zinc/70/46/90/570704690.db2.gz XSGDWQMFPLJALG-OQLLNIDSSA-N 0 2 371.374 3.201 40 30 FGEBLN CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(C)=O)[C@H]2c2cccs2)cc1 ZINC000000808057 219325107 /nfs/dbraw/zinc/32/51/07/219325107.db2.gz WFDVLWCYVHMLQD-MRXNPFEDSA-N 0 2 371.414 3.414 40 30 FGEBLN N#Cc1c(SCC(=O)c2ccc(F)cc2)[nH]c(=O)cc1C(F)(F)F ZINC000004453496 219576328 /nfs/dbraw/zinc/57/63/28/219576328.db2.gz TUYDQMMKBBQQDN-UHFFFAOYSA-N 0 2 356.300 3.379 40 30 FGEBLN C=CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccccc3C)C2=O)cc1 ZINC000006479430 263345622 /nfs/dbraw/zinc/34/56/22/263345622.db2.gz PJZZZTXNIABVNS-GHRIWEEISA-N 0 2 362.385 3.226 40 30 FGEBLN Cc1ccccc1N1C(=O)NC(=O)C(=CNc2ccc(Cl)cc2)C1=O ZINC000408535348 499591913 /nfs/dbraw/zinc/59/19/13/499591913.db2.gz NSCMJMYLGKHWBI-CQSZACIVSA-N 0 2 355.781 3.250 40 30 FGEBLN Cc1cc(NN=Cc2cc([N+](=O)[O-])ccc2O)nc(-c2ccccc2O)n1 ZINC000036136918 494088038 /nfs/dbraw/zinc/08/80/38/494088038.db2.gz ZTMXLMHZYWLWOM-VXLYETTFSA-N 0 2 365.349 3.217 40 30 FGEBLN O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)C1=CNc1ccc(F)cc1 ZINC000408533080 499591681 /nfs/dbraw/zinc/59/16/81/499591681.db2.gz JKDWJXMJEYFUPZ-CQSZACIVSA-N 0 2 359.744 3.081 40 30 FGEBLN Cc1cccc([C@H]2c3c(nc(Nc4ccccc4)[nH]c3=O)NC(=O)[C@@H]2C#N)c1 ZINC000019961383 211264064 /nfs/dbraw/zinc/26/40/64/211264064.db2.gz YLFSYCOSNWCRHC-HZPDHXFCSA-N 0 2 371.400 3.046 40 30 FGEBLN Cc1cccc([C@H]2c3c(nc(Nc4ccccc4)[nH]c3=O)NC(=O)C2C#N)c1 ZINC000019961383 211264072 /nfs/dbraw/zinc/26/40/72/211264072.db2.gz YLFSYCOSNWCRHC-HZPDHXFCSA-N 0 2 371.400 3.046 40 30 FGEBLN COc1ccccc1[C@@H](c1c(C)[nH]n(Cc2ccccc2)c1=O)C(C#N)C#N ZINC000000848873 210280361 /nfs/dbraw/zinc/28/03/61/210280361.db2.gz LUORPJDVYTXPIN-SFTDATJTSA-N 0 2 372.428 3.477 40 30 FGEBLN COc1ccccc1[C@H](c1c(C)[nH]n(Cc2ccccc2)c1=O)C(C#N)C#N ZINC000100564436 222246217 /nfs/dbraw/zinc/24/62/17/222246217.db2.gz LUORPJDVYTXPIN-NHCUHLMSSA-N 0 2 372.428 3.477 40 30 FGEBLN CCc1nnc(C2=C(O)C(=Cc3cccc(OC)c3O)SC2=N)s1 ZINC000136426070 495379133 /nfs/dbraw/zinc/37/91/33/495379133.db2.gz XATIKRUNFMQJDD-GGIXIOLLSA-N 0 2 361.448 3.233 40 30 FGEBLN C=CCSc1nnc(NS(=O)(=O)c2cc(C)c(OC)cc2C)s1 ZINC000225178937 519090910 /nfs/dbraw/zinc/09/09/10/519090910.db2.gz KUIMQDAITVWNFZ-UHFFFAOYSA-N 0 2 371.509 3.242 40 30 FGEBLN COc1ccccc1[C@H](c1c(C)[nH]n(Cc2ccccc2)c1=O)C(C#N)C#N ZINC000000848871 210280147 /nfs/dbraw/zinc/28/01/47/210280147.db2.gz LUORPJDVYTXPIN-LEWJYISDSA-N 0 2 372.428 3.477 40 30 FGEBLN N#CC(C(=O)Nc1ccccc1)=C1C(=O)c2ccccc2C(O)=C1Cl ZINC000006575433 493968357 /nfs/dbraw/zinc/96/83/57/493968357.db2.gz WJXMCGGGLJDFDA-CQSZACIVSA-N 0 2 350.761 3.337 40 30 FGEBLN O=S(=O)(Nc1nccs1)c1ccc(/N=C\c2ccccc2O)cc1 ZINC000100457166 495065291 /nfs/dbraw/zinc/06/52/91/495065291.db2.gz PKSKCTXKJQWASO-WQRHYEAKSA-N 0 2 359.432 3.400 40 30 FGEBLN O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)C1=CNc1ccccc1F ZINC000408527934 499591543 /nfs/dbraw/zinc/59/15/43/499591543.db2.gz AJXAUIXDCWZOTL-GFCCVEGCSA-N 0 2 359.744 3.081 40 30 FGEBLN O=C1NC(=O)N(c2ccccc2F)C(=O)C1=CNc1ccc(Cl)cc1 ZINC000408537745 499591879 /nfs/dbraw/zinc/59/18/79/499591879.db2.gz WYLYWXIBWHSZOE-GFCCVEGCSA-N 0 2 359.744 3.081 40 30 FGEBLN O=[N+]([O-])c1ccc(N=NCc2ccc(-c3cc([N+](=O)[O-])ccc3O)o2)nc1 ZINC000408750773 499594961 /nfs/dbraw/zinc/59/49/61/499594961.db2.gz RMXPACUAPIRALZ-NVMNQCDNSA-N 0 2 369.293 3.310 40 30 FGEBLN C=CCOc1ccccc1/C=C1\C(=O)NC(=O)N(c2cccc(C)c2)C1=O ZINC000408810525 499595230 /nfs/dbraw/zinc/59/52/30/499595230.db2.gz TURHFQQHHKYIQI-GHRIWEEISA-N 0 2 362.385 3.226 40 30 FGEBLN Cc1ccc(C(=O)C[C@H]2SC(=NN=Cc3ccccc3)NC2=O)cc1 ZINC000016739602 526051606 /nfs/dbraw/zinc/05/16/06/526051606.db2.gz SATCNCPOSXQHQE-XNHPLOEXSA-N 0 2 351.431 3.190 40 30 FGEBLN Cc1ccc(C(=O)CC2SC(=NN=Cc3ccccc3)NC2=O)cc1 ZINC000016739602 526051612 /nfs/dbraw/zinc/05/16/12/526051612.db2.gz SATCNCPOSXQHQE-XNHPLOEXSA-N 0 2 351.431 3.190 40 30 FGEBLN CC(=O)NC(=S)Nc1ccc(/N=C/c2cc(C)cc([N+](=O)[O-])c2O)cc1 ZINC000006275715 493956800 /nfs/dbraw/zinc/95/68/00/493956800.db2.gz PXQRRPIZVJYRFK-GIJQJNRQSA-N 0 2 372.406 3.192 40 30 FGEBLN Cc1ccc(NC=C2C(=O)NC(=O)N(c3ccccc3F)C2=O)c(C)c1 ZINC000408529846 499591669 /nfs/dbraw/zinc/59/16/69/499591669.db2.gz DHAQFOBIZIDUDK-CYBMUJFWSA-N 0 2 353.353 3.044 40 30 FGEBLN Cc1ccc(N2C(=O)C(=CNc3ccccc3S)C(=O)NC2=S)cc1 ZINC000408756163 499594885 /nfs/dbraw/zinc/59/48/85/499594885.db2.gz UJHJWYRVRXDJAR-XTBHVRTMSA-N 0 2 369.471 3.050 40 30 FGEBLN COc1cc(-c2c(C#N)c(N)ncc2-c2ccccc2)cc([N+](=O)[O-])c1O ZINC000408978342 499595423 /nfs/dbraw/zinc/59/54/23/499595423.db2.gz IIHYUYANYVUREA-UHFFFAOYSA-N 0 2 362.345 3.322 40 30 FGEBLN CC/N=C1\S/C(=C\c2cc(Cl)cc([N+](=O)[O-])c2O)C(=O)N1CC ZINC000408857649 570692832 /nfs/dbraw/zinc/69/28/32/570692832.db2.gz VMYPPVWWZBINPH-PYMZAMRJSA-N 0 2 355.803 3.266 40 30 FGEBLN Cc1ccccc1NC(=O)CC1S/C(=N/c2nccs2)N(C)C1=O ZINC000013151741 220059941 /nfs/dbraw/zinc/05/99/41/220059941.db2.gz BDIRJRPBUDVNTP-OHEASWGXSA-N 0 2 360.464 3.042 40 30 FGEBLN Cc1ccccc1NC(=O)C[C@H]1S/C(=N/c2nccs2)N(C)C1=O ZINC000013151741 220059942 /nfs/dbraw/zinc/05/99/42/220059942.db2.gz BDIRJRPBUDVNTP-OHEASWGXSA-N 0 2 360.464 3.042 40 30 FGEBLN C/C(=N\N=C1/NC(=O)[C@@H](Cc2ccccc2[N+](=O)[O-])S1)c1ccccc1 ZINC000004712947 493888792 /nfs/dbraw/zinc/88/87/92/493888792.db2.gz HREPGTQTOXFPLC-DDLUMYACSA-N 0 2 368.418 3.149 40 30 FGEBLN N#C[C@@H]1C(=O)Nc2[nH]n(-c3ccccc3)c(=O)c2[C@@H]1c1ccc(Cl)cc1 ZINC000014163230 494307250 /nfs/dbraw/zinc/30/72/50/494307250.db2.gz YPXIEQTWADRGOJ-LSDHHAIUSA-N 0 2 364.792 3.455 40 30 FGEBLN N#CC1C(=O)Nc2[nH]n(-c3ccccc3)c(=O)c2[C@@H]1c1ccc(Cl)cc1 ZINC000014163230 494307256 /nfs/dbraw/zinc/30/72/56/494307256.db2.gz YPXIEQTWADRGOJ-LSDHHAIUSA-N 0 2 364.792 3.455 40 30 FGEBLN Cc1ccc(N2C(=O)NC(=O)C(=CNc3ccccc3Cl)C2=O)cc1 ZINC000408537878 499591909 /nfs/dbraw/zinc/59/19/09/499591909.db2.gz XWARGMAPFGKSCG-CYBMUJFWSA-N 0 2 355.781 3.250 40 30 FGEBLN COc1ccccc1N1C(=O)C(O)=C(C(C)=O)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000066091545 221239972 /nfs/dbraw/zinc/23/99/72/221239972.db2.gz MVNZVVVCBUYJBQ-KRWDZBQOSA-N 0 2 368.345 3.092 40 30 FGEBLN Cc1ccc([C@@H]2c3c(nc(Nc4ccccc4)[nH]c3=O)NC(=O)[C@@H]2C#N)cc1 ZINC000021005795 220347059 /nfs/dbraw/zinc/34/70/59/220347059.db2.gz YGNSSHYVMLTHPO-CVEARBPZSA-N 0 2 371.400 3.046 40 30 FGEBLN Cc1ccc([C@@H]2c3c(nc(Nc4ccccc4)[nH]c3=O)NC(=O)C2C#N)cc1 ZINC000021005795 220347067 /nfs/dbraw/zinc/34/70/67/220347067.db2.gz YGNSSHYVMLTHPO-CVEARBPZSA-N 0 2 371.400 3.046 40 30 FGEBLN Cc1ccc(N2C(=O)NC(=O)C(=CNc3ccc(Cl)cc3)C2=O)cc1 ZINC000408537984 499591816 /nfs/dbraw/zinc/59/18/16/499591816.db2.gz YCOCXKVYNYMQCZ-HNNXBMFYSA-N 0 2 355.781 3.250 40 30 FGEBLN Cc1cccc(NC(=O)CC2S/C(=N/c3nccs3)N(C)C2=O)c1 ZINC000013151743 220060119 /nfs/dbraw/zinc/06/01/19/220060119.db2.gz CFZTVNPUPMJBGS-OHEASWGXSA-N 0 2 360.464 3.042 40 30 FGEBLN Cc1cccc(NC(=O)C[C@H]2S/C(=N/c3nccs3)N(C)C2=O)c1 ZINC000013151743 220060121 /nfs/dbraw/zinc/06/01/21/220060121.db2.gz CFZTVNPUPMJBGS-OHEASWGXSA-N 0 2 360.464 3.042 40 30 FGEBLN O=[N+]([O-])c1cc(Br)cc([N+](=O)[O-])c1-c1ccc(/C=N/O)o1 ZINC000059416965 493906210 /nfs/dbraw/zinc/90/62/10/493906210.db2.gz BWIYZPQBLQGAPU-WLRTZDKTSA-N 0 2 356.088 3.334 40 30 FGEBLN Cc1ccccc1NC=C1C(=O)NC(=O)N(c2ccc(Cl)cc2)C1=O ZINC000408533276 499591665 /nfs/dbraw/zinc/59/16/65/499591665.db2.gz JUEJUZRFJZCHPW-AWEZNQCLSA-N 0 2 355.781 3.250 40 30 FGEBLN Cc1ccc(NC(=O)CC2S/C(=N/c3nccs3)N(C)C2=O)cc1C ZINC000013151737 220060437 /nfs/dbraw/zinc/06/04/37/220060437.db2.gz SLRDROFFKXSEMT-HZDTVXMRSA-N 0 2 374.491 3.350 40 30 FGEBLN Cc1ccc(NC(=O)C[C@H]2S/C(=N/c3nccs3)N(C)C2=O)cc1C ZINC000013151737 220060439 /nfs/dbraw/zinc/06/04/39/220060439.db2.gz SLRDROFFKXSEMT-HZDTVXMRSA-N 0 2 374.491 3.350 40 30 FGEBLN COc1ccc([C@H]2C(C(C)=O)=C(O)C(=O)N2c2ccccc2OC)cc1 ZINC000066091547 221240595 /nfs/dbraw/zinc/24/05/95/221240595.db2.gz MTOYTMBGKOEARK-SFHVURJKSA-N 0 2 353.374 3.193 40 30 FGEBLN