smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name N#Cc1ccccc1C(=O)[C@H]1CC[C@H](C(=O)[O-])CC1 ZINC000100449744 230391892 /nfs/dbraw/zinc/39/18/92/230391892.db2.gz ODZQOFOBOVVXCF-PHIMTYICSA-N -1 0 257.289 2.632 50 30 CFEARM Cc1csc(C(C#N)=C([O-])c2ccc3cc[nH]c3n2)n1 ZINC000096013395 185065999 /nfs/dbraw/zinc/06/59/99/185065999.db2.gz ODNCZYGSDGLXOY-JTQLQIEISA-N -1 0 282.328 2.818 50 30 CFEARM Cc1cc(S(=O)(=O)[N-]C(=O)CCC(C)C)c(C)o1 ZINC000097035223 185157060 /nfs/dbraw/zinc/15/70/60/185157060.db2.gz WOKJPNUUVPLUBM-UHFFFAOYSA-N -1 0 273.354 2.978 50 30 CFEARM CC[C@H](NC(=O)C(C#N)=C([O-])c1ccoc1)c1ccccc1 ZINC000191820819 529546334 /nfs/dbraw/zinc/54/63/34/529546334.db2.gz KGRCIRULSQSBSV-CABCVRRESA-N -1 0 296.326 2.870 50 30 CFEARM O=C([O-])c1cc(/C=C2\Oc3ccccc3C2=O)ccc1O ZINC000169080566 348049881 /nfs/dbraw/zinc/04/98/81/348049881.db2.gz DCEVWNFKHNVAEK-ZSOIEALJSA-N -1 0 282.251 2.707 50 30 CFEARM N#Cc1c(=O)[n-]c(-c2cccnc2)nc1-c1ccccc1 ZINC000015986948 283081819 /nfs/dbraw/zinc/08/18/19/283081819.db2.gz JNDYQVCCDDLXNP-UHFFFAOYSA-N -1 0 274.283 2.783 50 30 CFEARM CC(C)Cc1ccc([C@@H](C)C(=O)[N-]S(C)(=O)=O)cc1 ZINC000000008717 371507907 /nfs/dbraw/zinc/50/79/07/371507907.db2.gz KQDRVXQXKZXMHP-LLVKDONJSA-N -1 0 283.393 2.905 50 30 in-man CFEARM O=[N+]([O-])c1ccc([O-])c(/C=N/c2ccc(O)cc2)c1 ZINC000000225306 371562991 /nfs/dbraw/zinc/56/29/91/371562991.db2.gz DFRWJLZTGVUBMS-RIYZIHGNSA-N -1 0 258.233 2.757 50 30 CFEARM C=C1C(=O)O[C@H](CCCCCCCC)[C@H]1C(=O)[O-] ZINC000002009913 371711658 /nfs/dbraw/zinc/71/16/58/371711658.db2.gz VCWLZDVWHQVAJU-NEPJUHHUSA-N -1 0 254.326 2.919 50 30 in-vivo CFEARM O=C([O-])C#Cc1cn(-c2ccccc2)nc1-c1ccccc1 ZINC000002647745 371744758 /nfs/dbraw/zinc/74/47/58/371744758.db2.gz VYVBMBLZLJPVDT-UHFFFAOYSA-N -1 0 288.306 2.975 50 30 CFEARM O=C([O-])c1ccccc1NN=Cc1ccc2c(c1)OCO2 ZINC000003909737 371825992 /nfs/dbraw/zinc/82/59/92/371825992.db2.gz MTTZIGDEMCVVQA-LZYBPNLTSA-N -1 0 284.271 2.560 50 30 CFEARM C#Cc1ccc([N-]S(=O)(=O)c2ccccc2F)cc1 ZINC000003997422 371827445 /nfs/dbraw/zinc/82/74/45/371827445.db2.gz RDHKLSKOWVHBLK-UHFFFAOYSA-N -1 0 275.304 2.608 50 30 CFEARM C/C(=N\[O-])c1ccc(S(=O)(=O)C2CCCC2)cc1 ZINC000012480822 371966775 /nfs/dbraw/zinc/96/67/75/371966775.db2.gz IXGCXXNUEKKSIG-GXDHUFHOSA-N -1 0 267.350 2.601 50 30 CFEARM COc1cc(C(=O)[O-])ccc1OCc1ccccc1C#N ZINC000013420398 372026024 /nfs/dbraw/zinc/02/60/24/372026024.db2.gz QZIQYHIKEPWTIQ-UHFFFAOYSA-N -1 0 283.283 2.844 50 30 CFEARM COc1ccc(C=NNc2ccc(C(=O)[O-])cc2)cc1 ZINC000013915084 372052935 /nfs/dbraw/zinc/05/29/35/372052935.db2.gz XASZGQGECHWCOV-MHWRWJLKSA-N -1 0 270.288 2.839 50 30 CFEARM O=C([O-])[C@H](/N=C/c1ccccc1O)c1ccccc1 ZINC000019878598 372201527 /nfs/dbraw/zinc/20/15/27/372201527.db2.gz ARFOXNLXIVCEMA-DWKHYPNZSA-N -1 0 255.273 2.637 50 30 CFEARM COc1cc(C=NNc2ccccc2)cc([N+](=O)[O-])c1[O-] ZINC000098042438 375595059 /nfs/dbraw/zinc/59/50/59/375595059.db2.gz HMPKBHDZCBABNT-DHDCSXOGSA-N -1 0 287.275 2.755 50 30 CFEARM O=c1oc2ccccc2c([O-])c1C=Nc1ccccc1 ZINC000100438874 375622030 /nfs/dbraw/zinc/62/20/30/375622030.db2.gz BEFDHKHQIOOKDD-JLHYYAGUSA-N -1 0 265.268 2.784 50 30 CFEARM Cc1ccc(C([O-])=C(C#N)C(=O)C[C@@H]2CCOC2)c(C)c1 ZINC000102707523 375689478 /nfs/dbraw/zinc/68/94/78/375689478.db2.gz VMWFJYDLNMIHBM-ZFWWWQNUSA-N -1 0 285.343 2.622 50 30 CFEARM Cc1ccc(C(C)C)cc1O[C@H](C)C(=O)[N-]S(C)(=O)=O ZINC000048486750 412907445 /nfs/dbraw/zinc/90/74/45/412907445.db2.gz OXTVJEJLLQWHEG-LLVKDONJSA-N -1 0 299.392 2.802 50 30 CFEARM O=C([N-]S(=O)(=O)Cc1ccccc1)C1CCCC1 ZINC000048519355 412908306 /nfs/dbraw/zinc/90/83/06/412908306.db2.gz OOYBLUMMKDOMPJ-UHFFFAOYSA-N -1 0 267.350 2.663 50 30 CFEARM CS(=O)(=O)[N-]C(=O)C(c1ccccc1)c1ccccc1 ZINC000048478807 412907911 /nfs/dbraw/zinc/90/79/11/412907911.db2.gz YDHHQQWRHPVBPL-UHFFFAOYSA-N -1 0 289.356 2.735 50 30 CFEARM Cc1nc(S[C@H](C)C(=O)[O-])c(C#N)c(C)c1Cl ZINC000000110926 169539370 /nfs/dbraw/zinc/53/93/70/169539370.db2.gz WSTMMZAZOHLFLK-SSDOTTSWSA-N -1 0 270.741 2.789 50 30 CFEARM C#CCN(Cc1ccco1)C(=O)c1ccc([O-])c(Cl)c1 ZINC000049475362 412946796 /nfs/dbraw/zinc/94/67/96/412946796.db2.gz ZJRXNIMDANWBTA-UHFFFAOYSA-N -1 0 289.718 2.914 50 30 CFEARM C=C(C)C[C@H](C)C(=O)N1C[C@H](C(=O)[O-])c2ccccc21 ZINC000192948653 382713924 /nfs/dbraw/zinc/71/39/24/382713924.db2.gz NXYHGBXAASAMDL-AAEUAGOBSA-N -1 0 273.332 2.804 50 30 CFEARM Cc1ccc2c(c1)C(=N[O-])C(=O)N2CCOc1ccccc1 ZINC000252458641 383408988 /nfs/dbraw/zinc/40/89/88/383408988.db2.gz YSEXRQFWGOAFSW-UHFFFAOYSA-N -1 0 296.326 2.599 50 30 CFEARM O=[N+]([O-])c1ccc([O-])c(C=NNc2ccccc2)c1 ZINC000252477475 383410227 /nfs/dbraw/zinc/41/02/27/383410227.db2.gz ONIXGLAWYZPDPB-UHFFFAOYSA-N -1 0 257.249 2.746 50 30 CFEARM Cc1ccc(NC=C2C(=O)N=C([O-])N2c2ccccc2)cc1 ZINC000100499035 543102825 /nfs/dbraw/zinc/10/28/25/543102825.db2.gz KGRCCFMJYKPJGZ-CLXYIWAZSA-N -1 0 293.326 2.822 50 30 CFEARM Cc1occc1C(=O)C(C#N)=C([O-])c1cccc([N+](=O)[O-])c1 ZINC000103503097 397595214 /nfs/dbraw/zinc/59/52/14/397595214.db2.gz FHSZIVYEFQAEBW-CYBMUJFWSA-N -1 0 298.254 2.702 50 30 CFEARM CCc1nc(SCc2cccc(C)c2)[n-]c(=O)c1C#N ZINC000005238885 170078232 /nfs/dbraw/zinc/07/82/32/170078232.db2.gz XOOVCQRZROHJIA-UHFFFAOYSA-N -1 0 285.372 2.805 50 30 CFEARM CC(=CC(=O)c1cccnc1)Nc1ccc(C(=O)[O-])cc1 ZINC000006137829 170179003 /nfs/dbraw/zinc/17/90/03/170179003.db2.gz QFKZTEIHBYVZQC-LUAWRHEFSA-N -1 0 282.299 2.978 50 30 CFEARM N#Cc1cccc([N-]S(=O)(=O)c2ccc(F)cc2F)c1 ZINC000007057208 170265015 /nfs/dbraw/zinc/26/50/15/170265015.db2.gz LCXRMJIPTXPZEV-UHFFFAOYSA-N -1 0 294.282 2.637 50 30 CFEARM Cc1ccc(C(=O)/C=C/c2ccc(OCC(=O)[O-])cc2)o1 ZINC000024717824 171440174 /nfs/dbraw/zinc/44/01/74/171440174.db2.gz RYFCADBUXLJNDZ-VMPITWQZSA-N -1 0 286.283 2.948 50 30 CFEARM N#Cc1nc(-c2ccc(Cl)cc2)oc1NCCC(=O)[O-] ZINC000035671660 172343817 /nfs/dbraw/zinc/34/38/17/172343817.db2.gz QAUWUKLKOVWEFR-UHFFFAOYSA-N -1 0 291.694 2.753 50 30 CFEARM Cc1ccc(C(C)(C)C(=O)[N-]S(=O)(=O)C(C)C)cc1 ZINC000078411416 177339468 /nfs/dbraw/zinc/33/94/68/177339468.db2.gz MVDBUIGPNBLROD-UHFFFAOYSA-N -1 0 283.393 2.967 50 30 CFEARM C=C(C(=O)[O-])[C@@H]1CC[C@@]2(C)CCCC(=C)[C@@]2(O)C1 ZINC000032296684 277762485 /nfs/dbraw/zinc/76/24/85/277762485.db2.gz UEQIFFFWXPAQCB-YUELXQCFSA-N -1 0 250.338 2.905 50 30 biogenic,in-vitro CFEARM COc1ccc(C=NNc2ccc(C(=O)[O-])cc2)cc1O ZINC000254397797 618406857 /nfs/dbraw/zinc/40/68/57/618406857.db2.gz IEKWSKAJLMLCFN-UHFFFAOYSA-N -1 0 286.287 2.545 50 30 CFEARM CCc1ccc(C(C)=CC(=O)[N-]S(C)(=O)=O)cc1 ZINC000076758276 650401838 /nfs/dbraw/zinc/40/18/38/650401838.db2.gz YXZQOHLPXYGBRX-MDZDMXLPSA-N -1 0 267.350 2.568 50 30 CFEARM O=C([N-]Cc1ccco1)C(F)(F)C(F)(F)C(F)(F)F ZINC000001789983 230367173 /nfs/dbraw/zinc/36/71/73/230367173.db2.gz MUIUDTBSWWIAOP-UHFFFAOYSA-N -1 0 293.138 2.729 50 30 CFEARM C=CCc1ccc2[n-]c(C)c(C(=O)OCC)c(=O)c2c1 ZINC000075279779 347064427 /nfs/dbraw/zinc/06/44/27/347064427.db2.gz BEYPYDWLQLXWPJ-UHFFFAOYSA-N -1 0 271.316 2.742 50 30 CFEARM CC(C)c1cc(C([O-])=C(C#N)c2ccc(F)cn2)n[nH]1 ZINC000076094852 347120505 /nfs/dbraw/zinc/12/05/05/347120505.db2.gz IJLHJARGFZNBME-JTQLQIEISA-N -1 0 272.283 2.557 50 30 CFEARM CC(C)CC1(C(=O)[N-]S(=O)(=O)c2cccnc2)CCC1 ZINC000079094516 347289249 /nfs/dbraw/zinc/28/92/49/347289249.db2.gz KKCJAPIOKHSKDM-UHFFFAOYSA-N -1 0 296.392 2.943 50 30 CFEARM N#C[C@H]1CCC[C@@H]1NC(=O)c1ccc2[n-]c(=S)oc2c1 ZINC000170651930 348058255 /nfs/dbraw/zinc/05/82/55/348058255.db2.gz KIPGVIAUGOCAOT-ZJUUUORDSA-N -1 0 287.344 2.539 50 30 CFEARM CCc1nc(C([O-])=C(C#N)C(=O)Nc2cccc(C)c2)co1 ZINC000123603453 540379894 /nfs/dbraw/zinc/37/98/94/540379894.db2.gz MUPHFNWBHCLQKT-LBPRGKRZSA-N -1 0 297.314 2.507 50 30 CFEARM CCCCCc1cc(C(=O)OCC)c(C#N)c(=O)[n-]1 ZINC000675067568 540662946 /nfs/dbraw/zinc/66/29/46/540662946.db2.gz IWYACKNFWIHTKH-UHFFFAOYSA-N -1 0 262.309 2.568 50 30 CFEARM Cc1cc(Cl)c(C(=O)Nc2nc(C#N)c(C#N)[n-]2)cc1C ZINC000183110241 189346679 /nfs/dbraw/zinc/34/66/79/189346679.db2.gz LKXMRQWPXBCJGD-UHFFFAOYSA-N -1 0 299.721 2.676 50 30 CFEARM Cc1ccccc1[N-]S(=O)(=O)c1ccccc1C#N ZINC000000074795 371523166 /nfs/dbraw/zinc/52/31/66/371523166.db2.gz QRWSKXADUNWCQU-UHFFFAOYSA-N -1 0 272.329 2.668 50 30 CFEARM O=C([O-])c1ccc(/N=C/c2ccc3c(c2)OCO3)cc1 ZINC000000094562 371527936 /nfs/dbraw/zinc/52/79/36/371527936.db2.gz OKGVQSBODARQNC-LZYBPNLTSA-N -1 0 269.256 2.864 50 30 CFEARM C=CCNC(=O)C[C@H](C)[C@@H](CCCCC)C(=O)[O-] ZINC000002294923 371721636 /nfs/dbraw/zinc/72/16/36/371721636.db2.gz UMQNEISULVSVQF-NWDGAFQWSA-N -1 0 255.358 2.596 50 30 CFEARM Cc1c(C=Cc2cccc(Cl)c2)n[n-]c(=O)c1C#N ZINC000007324762 371894693 /nfs/dbraw/zinc/89/46/93/371894693.db2.gz WYSJDMKHHMAKGG-AATRIKPKSA-N -1 0 271.707 2.774 50 30 CFEARM CCOC(=O)C1=C(NNc2ccc(C(=O)[O-])cc2)CCC1 ZINC000012859968 371990853 /nfs/dbraw/zinc/99/08/53/371990853.db2.gz MYRMLLKWSTZGRS-LMEYLDQESA-N -1 0 290.319 2.516 50 30 CFEARM CCOC(=O)C1=C(NNc2ccc(C(=O)[O-])cc2)CCC1 ZINC000012859962 371991241 /nfs/dbraw/zinc/99/12/41/371991241.db2.gz MYRMLLKWSTZGRS-CDWYDPPVSA-N -1 0 290.319 2.516 50 30 CFEARM Cc1cc([O-])c(C(=O)/C=C/c2ccccc2)c(=O)o1 ZINC000013125162 372016500 /nfs/dbraw/zinc/01/65/00/372016500.db2.gz QQNOPUCVSSJIIN-BQYQJAHWSA-N -1 0 256.257 2.550 50 30 CFEARM C#Cc1cccc([N-]S(=O)(=O)c2ccc(C)s2)c1 ZINC000041636949 372855074 /nfs/dbraw/zinc/85/50/74/372855074.db2.gz NOLUDJHLXVHURI-UHFFFAOYSA-N -1 0 277.370 2.839 50 30 CFEARM CCC(CC)S(=O)(=O)[N-]C(=O)c1ccccc1F ZINC000073838480 374390846 /nfs/dbraw/zinc/39/08/46/374390846.db2.gz NKCMMYKIEHAUPK-UHFFFAOYSA-N -1 0 273.329 2.649 50 30 CFEARM Cc1cc(C(=O)N[C@H](Cc2ccccc2)C(=O)[O-])c(C)o1 ZINC000082138162 374728636 /nfs/dbraw/zinc/72/86/36/374728636.db2.gz QUAPVNIKMOMEAG-CQSZACIVSA-N -1 0 287.315 2.897 50 30 biogenic,in-vitro CFEARM O=C([O-])C(CC(=O)c1ccccc1)=Nc1ccccc1 ZINC000100316634 375619664 /nfs/dbraw/zinc/61/96/64/375619664.db2.gz YHFPFWGKTZTMBI-KAMYIIQDSA-N -1 0 267.284 2.950 50 30 CFEARM N#Cc1cc(C(=O)[O-])c(C(F)F)cc1Br ZINC000263622788 190070336 /nfs/dbraw/zinc/07/03/36/190070336.db2.gz AXLMYOHTLIMWNN-UHFFFAOYSA-N -1 0 276.036 2.957 50 30 CFEARM N#Cc1cc(C(F)F)c(Br)cc1C(=O)[O-] ZINC000263623237 190070800 /nfs/dbraw/zinc/07/08/00/190070800.db2.gz FVMWLZVINIEYEQ-UHFFFAOYSA-N -1 0 276.036 2.957 50 30 CFEARM O=C([N-]S(=O)(=O)Cc1ccccc1)c1ccc(F)cc1 ZINC000048519338 412907379 /nfs/dbraw/zinc/90/73/79/412907379.db2.gz CXAWWEJXXKKCJR-UHFFFAOYSA-N -1 0 293.319 2.660 50 30 CFEARM O=C([O-])c1ccc(/C=C2\Cc3c(cccc3O)C2=O)cc1 ZINC000011335912 304231718 /nfs/dbraw/zinc/23/17/18/304231718.db2.gz QXAJQHKIHULNPO-XYOKQWHBSA-N -1 0 280.279 2.913 50 30 CFEARM Cc1ccc2c(c1)C(=N[O-])C(=O)[N+]2Cc1ccccc1 ZINC000343516938 381767397 /nfs/dbraw/zinc/76/73/97/381767397.db2.gz LKBYTAVMKDZTCL-UHFFFAOYSA-N -1 0 266.300 2.685 50 30 CFEARM C=C1C(=O)O[C@H](CCCCCCCC)[C@@H]1C(=O)[O-] ZINC000014128028 184533965 /nfs/dbraw/zinc/53/39/65/184533965.db2.gz VCWLZDVWHQVAJU-VXGBXAGGSA-N -1 0 254.326 2.919 50 30 in-vitro CFEARM CC(C)=C[C@@H]1[C@H](C(=O)C(C#N)=C([O-])c2nccn2C)C1(C)C ZINC000230231672 382858067 /nfs/dbraw/zinc/85/80/67/382858067.db2.gz WWTYEBSGNHZYCD-YNEHKIRRSA-N -1 0 299.374 2.550 50 30 CFEARM Cc1ccc(S(=O)(=O)Oc2ccc(C=N[O-])cc2)cc1 ZINC000252462504 383409174 /nfs/dbraw/zinc/40/91/74/383409174.db2.gz SWDMJPAJFORXTD-UHFFFAOYSA-N -1 0 291.328 2.571 50 30 CFEARM O=[N+]([O-])c1cccc(C=Nc2ccccc2[N+](=O)[O-])c1[O-] ZINC000254293165 383466117 /nfs/dbraw/zinc/46/61/17/383466117.db2.gz MERBIIIKTPYQQH-UHFFFAOYSA-N -1 0 287.231 2.959 50 30 CFEARM N#Cc1csc(/C=C/c2ncc(C(=O)[O-])s2)c1 ZINC000252540185 383417955 /nfs/dbraw/zinc/41/79/55/383417955.db2.gz OVKDHDXCAUTJMI-OWOJBTEDSA-N -1 0 262.315 2.945 50 30 CFEARM S=c1[n-]nc(-c2ccncc2)n1N=Cc1ccccc1 ZINC000261148381 383506937 /nfs/dbraw/zinc/50/69/37/383506937.db2.gz OJQGCXWAUSDJNL-UHFFFAOYSA-N -1 0 281.344 2.885 50 30 CFEARM CC[C@H](C)CS(=O)(=O)[N-]C(=O)Cc1ccc(F)cc1 ZINC000079029192 393713815 /nfs/dbraw/zinc/71/38/15/393713815.db2.gz UEGTVVFMBGDYIO-JTQLQIEISA-N -1 0 287.356 2.701 50 30 CFEARM O=C([N-]S(=O)(=O)Cc1ccccc1Cl)c1ccco1 ZINC000079052433 393715368 /nfs/dbraw/zinc/71/53/68/393715368.db2.gz SZLZFMZQBFWKFF-UHFFFAOYSA-N -1 0 299.735 2.768 50 30 CFEARM CC(CC(C)(C)O)=NN=c1[n-]nc(Cl)c2ccccc21 ZINC000252486206 393935424 /nfs/dbraw/zinc/93/54/24/393935424.db2.gz HJGOTMPOXZVUMZ-UHFFFAOYSA-N -1 0 292.770 2.654 50 30 CFEARM N#CC(C(=O)NC1CC1)=C([O-])c1cc2ccccc2s1 ZINC000103504770 397595441 /nfs/dbraw/zinc/59/54/41/397595441.db2.gz JBNCKSMYSVOXJN-NSHDSACASA-N -1 0 284.340 2.502 50 30 CFEARM COC1=C(C(C)(C)C)C(=O)C(=O)C(C(C)(C)C)=C1[O-] ZINC000000492415 292150438 /nfs/dbraw/zinc/15/04/38/292150438.db2.gz AYICBCLLPISQIE-UHFFFAOYSA-N -1 0 266.337 2.943 50 30 CFEARM CC(=NNc1ccc(C(=O)[O-])cc1)c1ccccn1 ZINC000004738366 170008108 /nfs/dbraw/zinc/00/81/08/170008108.db2.gz PXPMTLOPTFVWHH-YBEGLDIGSA-N -1 0 255.277 2.616 50 30 CFEARM O=[N+]([O-])c1cc(/C=N/Cc2ccccc2)ccc1[O-] ZINC000004739424 170008469 /nfs/dbraw/zinc/00/84/69/170008469.db2.gz NVEIZUCNWVQRJC-XNTDXEJSSA-N -1 0 256.261 2.920 50 30 CFEARM COc1cc(C#N)ccc1OCc1ccc(C(=O)[O-])cc1 ZINC000004954738 170045203 /nfs/dbraw/zinc/04/52/03/170045203.db2.gz BLXGPXVOTCXRIW-UHFFFAOYSA-N -1 0 283.283 2.844 50 30 CFEARM O=[N+]([O-])c1ccc([O-])c(/C=N/c2ccccc2O)c1 ZINC000005514636 170106913 /nfs/dbraw/zinc/10/69/13/170106913.db2.gz IVLAJZAWUQXYSU-RIYZIHGNSA-N -1 0 258.233 2.757 50 30 CFEARM CCOc1cccc(C=Nn2c(=S)[n-]nc2CC)c1 ZINC000006519867 170209054 /nfs/dbraw/zinc/20/90/54/170209054.db2.gz LMUQCMNGKHSUSW-NTEUORMPSA-N -1 0 276.365 2.784 50 30 CFEARM O=[N+]([O-])C(Br)=N[N-]c1ccc(Cl)cc1 ZINC000020458008 171208902 /nfs/dbraw/zinc/20/89/02/171208902.db2.gz IUTIPYRQXJIHMA-YRNVUSSQSA-N -1 0 278.493 2.695 50 30 CFEARM N#Cc1ccc(-c2n[nH]c3ccc(C(=O)[O-])cc32)cc1 ZINC000076191194 176955212 /nfs/dbraw/zinc/95/52/12/176955212.db2.gz IMZLKPKKLNYJAH-UHFFFAOYSA-N -1 0 263.256 2.800 50 30 CFEARM C=CC[C@@H]1C=CC[C@H](CC=C)N1C(=O)CCC(=O)[O-] ZINC000000296322 277881664 /nfs/dbraw/zinc/88/16/64/277881664.db2.gz WBXPWEDSQDDQSJ-OLZOCXBDSA-N -1 0 263.337 2.529 50 30 CFEARM CC(C)[C@H](Sc1ccccc1)C(=O)[N-]S(C)(=O)=O ZINC000066229795 280349900 /nfs/dbraw/zinc/34/99/00/280349900.db2.gz UFPULJUQZZCSHC-NSHDSACASA-N -1 0 287.406 2.719 50 30 CFEARM Cc1c(C(=O)[O-])oc2c1C(=O)/C(=C\c1cccnc1)CC2 ZINC000058184072 300950463 /nfs/dbraw/zinc/95/04/63/300950463.db2.gz CCOQUWNVQXJKKC-XFFZJAGNSA-N -1 0 283.283 2.894 50 30 CFEARM N#Cc1c(=O)[n-]c(-c2ccco2)cc1C(F)(F)F ZINC000013396027 303174130 /nfs/dbraw/zinc/17/41/30/303174130.db2.gz HKJBZVGQPULVPE-UHFFFAOYSA-N -1 0 254.167 2.525 50 30 CFEARM N#Cc1cc(Br)cc(C(F)F)c1C(=O)[O-] ZINC000263625419 303179140 /nfs/dbraw/zinc/17/91/40/303179140.db2.gz ZUBSRRCTVOFSKM-UHFFFAOYSA-N -1 0 276.036 2.957 50 30 CFEARM COc1ccccc1C[N+]1c2ccc(C)cc2C(=N[O-])C1=O ZINC000343516992 534124805 /nfs/dbraw/zinc/12/48/05/534124805.db2.gz YOXKJPYLOOOAER-UHFFFAOYSA-N -1 0 296.326 2.694 50 30 CFEARM C=C(C(=O)[O-])[C@H](O)CCCCOc1ccc(Cl)cc1 ZINC000003138542 518585200 /nfs/dbraw/zinc/58/52/00/518585200.db2.gz ZPCDGCDVQVBLLE-CYBMUJFWSA-N -1 0 284.739 2.891 50 30 CFEARM O=C([O-])c1cccc(NN=Cc2ccccc2O)c1 ZINC000263625772 620179717 /nfs/dbraw/zinc/17/97/17/620179717.db2.gz NKWJGSDGBHNSSS-UHFFFAOYSA-N -1 0 256.261 2.536 50 30 CFEARM N#Cc1ccc([O-])c(NC(=O)[C@H]2C[C@H]2c2ccco2)c1 ZINC000096450045 230375700 /nfs/dbraw/zinc/37/57/00/230375700.db2.gz GKCBHCBNTWLCGZ-MNOVXSKESA-N -1 0 268.272 2.599 50 30 CFEARM O=C1Nc2ccccc2C(=O)C1=CNc1ccccc1 ZINC000107464785 347735349 /nfs/dbraw/zinc/73/53/49/347735349.db2.gz OPRCAIYSBBFTJE-JLHYYAGUSA-N -1 0 264.284 2.817 50 30 CFEARM Cc1ccc(N(CCC#N)C(=O)c2ncccc2[O-])cc1 ZINC000170601241 348055841 /nfs/dbraw/zinc/05/58/41/348055841.db2.gz CSCWCVOVVYVHMY-UHFFFAOYSA-N -1 0 281.315 2.656 50 30 CFEARM C[C@@H]1CCC[C@@]1(C#N)NC(=O)c1cc(F)c(F)c([O-])c1F ZINC000195561577 348146891 /nfs/dbraw/zinc/14/68/91/348146891.db2.gz GENYUEBLUPGBFR-UOWDBTKRSA-N -1 0 298.264 2.622 50 30 CFEARM O=C([O-])CCCCCCC#CCO[C@@H]1CCCCO1 ZINC000043199401 304046452 /nfs/dbraw/zinc/04/64/52/304046452.db2.gz DJSRWOJODMLFNR-HNNXBMFYSA-N -1 0 268.353 2.958 50 30 CFEARM COC(=O)c1cc(-c2ccc(Cl)cc2)[n-]c(=O)c1C#N ZINC000328579110 540975610 /nfs/dbraw/zinc/97/56/10/540975610.db2.gz RVVXSZJSGNWMJY-UHFFFAOYSA-N -1 0 288.690 2.766 50 30 CFEARM C=C(C)C(=O)OCCCCOc1ccc(C(=O)[O-])cc1 ZINC000002381146 371724682 /nfs/dbraw/zinc/72/46/82/371724682.db2.gz KJWAXBUYXXCQOC-UHFFFAOYSA-N -1 0 278.304 2.663 50 30 CFEARM COC(=O)N=c1[n-]nc(CCc2ccccc2)s1 ZINC000003073324 371771058 /nfs/dbraw/zinc/77/10/58/371771058.db2.gz VGWYFZATBRXEMW-UHFFFAOYSA-N -1 0 263.322 2.515 50 30 CFEARM COc1cccc(C=NNc2ccccc2C(=O)[O-])c1O ZINC000003909382 371826090 /nfs/dbraw/zinc/82/60/90/371826090.db2.gz FQBRUNFXUVATIF-CXUHLZMHSA-N -1 0 286.287 2.545 50 30 CFEARM O=C([O-])c1ccccc1CN=Nc1ncnc2ccccc21 ZINC000004536862 371862015 /nfs/dbraw/zinc/86/20/15/371862015.db2.gz RQKISKWDLYBFGZ-DJKKODMXSA-N -1 0 292.298 2.774 50 30 CFEARM Cc1nc2ccccc2n1/N=C/c1cc([N+](=O)[O-])ccc1[O-] ZINC000005026733 371878116 /nfs/dbraw/zinc/87/81/16/371878116.db2.gz QRMKEGMMRPVZPD-CXUHLZMHSA-N -1 0 296.286 2.841 50 30 CFEARM Cc1cc(-c2cccnc2)c(C#N)c(SCC(=O)[O-])n1 ZINC000004175311 371839105 /nfs/dbraw/zinc/83/91/05/371839105.db2.gz LVWBWGZKBMHZFM-UHFFFAOYSA-N -1 0 285.328 2.500 50 30 CFEARM CCC(CC)(CC(=O)Nc1cccc(C#N)c1)C(=O)[O-] ZINC000011253207 371917701 /nfs/dbraw/zinc/91/77/01/371917701.db2.gz RHQKBYGGNMJQMK-UHFFFAOYSA-N -1 0 274.320 2.778 50 30 CFEARM Cc1ccc(N=NC(C=O)=C([O-])c2ccccc2)cc1 ZINC000018193173 372142764 /nfs/dbraw/zinc/14/27/64/372142764.db2.gz JWDIKYPWHGVFSC-OBGWFSINSA-N -1 0 266.300 2.845 50 30 CFEARM CC(=CC(=O)c1cccnc1)Nc1ccc(C(=O)[O-])cc1 ZINC000019954970 372213988 /nfs/dbraw/zinc/21/39/88/372213988.db2.gz QFKZTEIHBYVZQC-PKNBQFBNSA-N -1 0 282.299 2.978 50 30 CFEARM O=[N+]([O-])c1cc(Cl)cc(C=NNc2ccccn2)c1[O-] ZINC000038176947 372773084 /nfs/dbraw/zinc/77/30/84/372773084.db2.gz QKWBKFITWDRUPK-VIZOYTHASA-N -1 0 292.682 2.795 50 30 CFEARM CCn1ncc(/C=C/C(=O)c2ccccc2[O-])c1C ZINC000071785057 374225432 /nfs/dbraw/zinc/22/54/32/374225432.db2.gz BRDXZZCJGSRHSS-CMDGGOBGSA-N -1 0 256.305 2.813 50 30 CFEARM Cc1ccoc1C(=O)[N-]S(=O)(=O)c1ccc(C)cc1F ZINC000075040374 374456778 /nfs/dbraw/zinc/45/67/78/374456778.db2.gz NPGXIWHXGGQBJL-UHFFFAOYSA-N -1 0 297.307 2.729 50 30 CFEARM CCC[C@H](C)S(=O)(=O)[N-]C(=O)CCC(F)(F)F ZINC000095410950 375434594 /nfs/dbraw/zinc/43/45/94/375434594.db2.gz FMWMKBLMOJQQBI-ZETCQYMHSA-N -1 0 275.292 2.804 50 30 CFEARM O=C1c2ccccc2C(=O)C1=C([O-])C=Cc1ccc(O)cc1 ZINC000100334285 375619416 /nfs/dbraw/zinc/61/94/16/375619416.db2.gz SDXDCUGDCIFTRG-JXMROGBWSA-N -1 0 292.290 2.670 50 30 CFEARM O=c1oc2ccccc2c([O-])c1C=Nc1cccc(F)c1 ZINC000100642457 375626009 /nfs/dbraw/zinc/62/60/09/375626009.db2.gz LHSKJILKUUVNPV-LCYFTJDESA-N -1 0 283.258 2.923 50 30 CFEARM CCOCCCC(=O)[N-]S(=O)(=O)c1ccc(C)cc1C ZINC000048476724 412908174 /nfs/dbraw/zinc/90/81/74/412908174.db2.gz ZPFWTSNFQBWOHC-UHFFFAOYSA-N -1 0 299.392 2.765 50 30 CFEARM Cc1ccc(C[N+]2c3ccccc3C(=N[O-])C2=O)cc1 ZINC000343516928 381766918 /nfs/dbraw/zinc/76/69/18/381766918.db2.gz JDOLLRNKRUJNCL-UHFFFAOYSA-N -1 0 266.300 2.685 50 30 CFEARM O=c1oc2ccccc2c([O-])c1C=Nc1ccc(F)cc1 ZINC000100607182 284971897 /nfs/dbraw/zinc/97/18/97/284971897.db2.gz HHNJPQMGMHFDGQ-LCYFTJDESA-N -1 0 283.258 2.923 50 30 CFEARM C=C[C@@H](CC(=O)N1CCC[C@@H](C(=O)[O-])C1)c1ccccc1 ZINC000190477839 382670116 /nfs/dbraw/zinc/67/01/16/382670116.db2.gz KHYZMNABCBDCGN-DZGCQCFKSA-N -1 0 287.359 2.670 50 30 CFEARM CCC(CC)S(=O)(=O)[N-]C(=O)C[C@@H]1C=CCC1 ZINC000079102197 393715269 /nfs/dbraw/zinc/71/52/69/393715269.db2.gz GWIQCXZQGRFISR-SNVBAGLBSA-N -1 0 259.371 2.818 50 30 CFEARM CCOC(=O)/C(=N\[O-])C1=NC(C)(C)[C@H](C)c2ccccc21 ZINC000005042482 285628763 /nfs/dbraw/zinc/62/87/63/285628763.db2.gz YJSXMFQDZMQNLO-QBHMUIJLSA-N -1 0 288.347 2.765 50 30 CFEARM Cc1cc(C)cc(C=CC([O-])=C2C(=O)C=C(C)OC2=O)c1 ZINC000102500618 397594225 /nfs/dbraw/zinc/59/42/25/397594225.db2.gz RNMFNJCMYYZCPP-DWTRPJMMSA-N -1 0 284.311 2.532 50 30 CFEARM CC(C)(C)c1ccc(C([O-])=C(C#N)C(=O)N2CCCC2)cc1 ZINC000103502534 397595058 /nfs/dbraw/zinc/59/50/58/397595058.db2.gz DDBLHZVSIICQKZ-OAHLLOKOSA-N -1 0 298.386 2.929 50 30 CFEARM CCc1n[n-]c(=S)n1N=Cc1ccc(CC)cc1 ZINC000005686775 170128802 /nfs/dbraw/zinc/12/88/02/170128802.db2.gz RQMYLTJCTCZUNU-NTEUORMPSA-N -1 0 260.366 2.948 50 30 CFEARM COc1cc(O)cc([O-])c1C(=O)/C=C/c1ccc(O)cc1 ZINC000005998943 170166618 /nfs/dbraw/zinc/16/66/18/170166618.db2.gz OWGUBYRKZATRIT-QPJJXVBHSA-N -1 0 286.283 2.708 50 30 biogenic,in-vitro CFEARM COP(=O)(/N=C(\[O-])C(Cl)(Cl)Cl)OC ZINC000006793115 170244605 /nfs/dbraw/zinc/24/46/05/170244605.db2.gz FGXOGRSGUNCHQL-UHFFFAOYSA-N -1 0 270.436 2.714 50 30 CFEARM N#Cc1ccccc1[N-]S(=O)(=O)/C=C/c1ccccc1 ZINC000007056897 170265129 /nfs/dbraw/zinc/26/51/29/170265129.db2.gz WJIQOVPYFBOQRW-ZHACJKMWSA-N -1 0 284.340 2.971 50 30 CFEARM C=CCOc1ccc(C(=O)[O-])cc1Br ZINC000007604073 170293365 /nfs/dbraw/zinc/29/33/65/170293365.db2.gz YWAFFARJBVTYGN-UHFFFAOYSA-N -1 0 257.083 2.712 50 30 CFEARM CCCSc1nc(-c2ccco2)c(C#N)c(=O)[n-]1 ZINC000008988366 170360716 /nfs/dbraw/zinc/36/07/16/170360716.db2.gz ITBHHAYAPZNYGF-UHFFFAOYSA-N -1 0 261.306 2.816 50 30 CFEARM C=CCSc1nc(=O)c2c(C)c(C(=O)[O-])sc2[nH]1 ZINC000009164621 170365184 /nfs/dbraw/zinc/36/51/84/170365184.db2.gz PTYCLKVHEIGEBZ-UHFFFAOYSA-N -1 0 282.346 2.682 50 30 CFEARM CC1=CC[C@H]2[C@H](C)CC[C@@H]([C@@H](C)C(=O)[O-])[C@H]2C1=O ZINC000034541932 281686336 /nfs/dbraw/zinc/68/63/36/281686336.db2.gz IYDIAJDXEYNLGO-WSLQDRLSSA-N -1 0 250.338 2.905 50 30 CFEARM O=C1c2ccccc2-c2cc([N+](=O)[O-])ccc2/C1=N\[O-] ZINC000004579171 304720887 /nfs/dbraw/zinc/72/08/87/304720887.db2.gz GDAWETYYGCNNEG-FYWRMAATSA-N -1 0 268.228 2.636 50 30 CFEARM Cc1cc(C)c(C=CC([O-])=C2C(=O)C=C(C)OC2=O)cc1C ZINC000105640863 301161008 /nfs/dbraw/zinc/16/10/08/301161008.db2.gz IHSYLMREHRFCQP-KEGWNNHHSA-N -1 0 298.338 2.840 50 30 CFEARM C[C@H](CN(C)c1ccc(C(F)(F)F)c(C#N)c1)C(=O)[O-] ZINC000163849677 524301054 /nfs/dbraw/zinc/30/10/54/524301054.db2.gz WUHWRVZLFNPEBA-MRVPVSSYSA-N -1 0 286.253 2.734 50 30 CFEARM O=C(/C=C/c1ccccn1)c1cc([N+](=O)[O-])ccc1[O-] ZINC000049574138 527636810 /nfs/dbraw/zinc/63/68/10/527636810.db2.gz WOWYCTBRSINJDW-GQCTYLIASA-N -1 0 270.244 2.592 50 30 CFEARM O=C(C[C@@H]1C=CCC1)[N-]S(=O)(=O)CCCC(F)(F)F ZINC000096487606 230381913 /nfs/dbraw/zinc/38/19/13/230381913.db2.gz UEUYJDPXTQCEOP-SECBINFHSA-N -1 0 299.314 2.972 50 30 CFEARM CC[C@@H](NC(=O)C(C#N)=C([O-])c1ccoc1)c1ccccc1 ZINC000191820805 529652906 /nfs/dbraw/zinc/65/29/06/529652906.db2.gz KGRCIRULSQSBSV-LSDHHAIUSA-N -1 0 296.326 2.870 50 30 CFEARM O=C(Nc1ccccc1)[C@@]12C[C@@H]1/C(=N\[O-])c1ccccc1O2 ZINC000100058156 304007863 /nfs/dbraw/zinc/00/78/63/304007863.db2.gz FPXPIEZPAXSELW-REIIWYCASA-N -1 0 294.310 2.655 50 30 in-vitro CFEARM O=C(COc1ccc(Cl)nc1)C1=CCC(=O)C=C1[O-] ZINC000606442724 351270033 /nfs/dbraw/zinc/27/00/33/351270033.db2.gz BRSSNSPTOXVMKB-ZRDIBKRKSA-N -1 0 279.679 2.507 50 30 CFEARM O=[N+]([O-])c1ccc([O-])c(/C=N/c2cccc(O)c2)c1 ZINC000000100594 371529594 /nfs/dbraw/zinc/52/95/94/371529594.db2.gz UXUOJZYQLWPXPR-RIYZIHGNSA-N -1 0 258.233 2.757 50 30 CFEARM N#Cc1ccc(Oc2cccc(C(=O)[O-])c2)cc1C#N ZINC000000453382 371618546 /nfs/dbraw/zinc/61/85/46/371618546.db2.gz FLZUFWXMMZUPKP-UHFFFAOYSA-N -1 0 264.240 2.920 50 30 CFEARM C=C(C(=O)[O-])[C@@H]1CC[C@]2(C)CCC[C@](C)(O)[C@@H]2C1 ZINC000001647045 371692052 /nfs/dbraw/zinc/69/20/52/371692052.db2.gz FXKCXGBBUBCRPU-UXOAXIEHSA-N -1 0 252.354 2.985 50 30 biogenic,in-vitro CFEARM O=[N+]([O-])c1cccc(/N=C/c2cc([N+](=O)[O-])ccc2[O-])c1 ZINC000002744621 371750335 /nfs/dbraw/zinc/75/03/35/371750335.db2.gz FGXDZXGCBPLPOT-RIYZIHGNSA-N -1 0 287.231 2.959 50 30 CFEARM O=C([O-])/C=C/c1cccc(/N=C/c2cccnc2)c1 ZINC000004600528 371868402 /nfs/dbraw/zinc/86/84/02/371868402.db2.gz YWEISVUZBAJSNN-PRGDFHQISA-N -1 0 252.273 2.930 50 30 CFEARM C=CCSc1nc2sc(C(=O)[O-])c(C)c2c(N)n1 ZINC000010274668 371904451 /nfs/dbraw/zinc/90/44/51/371904451.db2.gz YZFIHSAFKRNDIX-UHFFFAOYSA-N -1 0 281.362 2.558 50 30 CFEARM C=C(C)CSc1nnc(Cc2ccccc2)c(=O)[n-]1 ZINC000016624133 372115114 /nfs/dbraw/zinc/11/51/14/372115114.db2.gz HGRQJJMVCGHRFZ-UHFFFAOYSA-N -1 0 273.361 2.836 50 30 CFEARM COc1cc(C=NNc2ccccc2)cc([N+](=O)[O-])c1[O-] ZINC000016195096 372101653 /nfs/dbraw/zinc/10/16/53/372101653.db2.gz HMPKBHDZCBABNT-OQLLNIDSSA-N -1 0 287.275 2.755 50 30 CFEARM N#Cc1ccc(C(=O)[O-])nc1/C=C/c1cccc(F)c1 ZINC000031732951 372416696 /nfs/dbraw/zinc/41/66/96/372416696.db2.gz JKFQVJMLQXEIKI-GQCTYLIASA-N -1 0 268.247 2.961 50 30 CFEARM CS(=O)(=O)[N-]C(=O)c1sccc1-c1ccc(F)cc1 ZINC000058308068 373644877 /nfs/dbraw/zinc/64/48/77/373644877.db2.gz QDZIOEQGLYGIMX-UHFFFAOYSA-N -1 0 299.348 2.818 50 30 CFEARM N#CC(=C([O-])c1noc2c1CCCCC2)c1ccccn1 ZINC000097103237 375518148 /nfs/dbraw/zinc/51/81/48/375518148.db2.gz QLXPLNHKLHZEEY-GFCCVEGCSA-N -1 0 281.315 2.829 50 30 CFEARM O=C1c2ccccc2C(=O)C1=C([O-])C=Cc1ccccc1 ZINC000100866724 375630031 /nfs/dbraw/zinc/63/00/31/375630031.db2.gz YXFGAICZGGUTCL-ZHACJKMWSA-N -1 0 276.291 2.964 50 30 CFEARM O=CC(N=Nc1ccc(Cl)cc1)=C([O-])c1ccco1 ZINC000100401535 375620904 /nfs/dbraw/zinc/62/09/04/375620904.db2.gz PVRQSNDSRDWJHP-LFIBNONCSA-N -1 0 276.679 2.783 50 30 CFEARM COc1cccc(/C=N/c2ccc([N+](=O)[O-])cc2[O-])c1O ZINC000102414099 375674770 /nfs/dbraw/zinc/67/47/70/375674770.db2.gz UTLPGPLXVPNPCL-OVCLIPMQSA-N -1 0 288.259 2.765 50 30 CFEARM O=C(/C=C/c1cncs1)c1ccc([O-])c([N+](=O)[O-])c1 ZINC000136518408 378201178 /nfs/dbraw/zinc/20/11/78/378201178.db2.gz KYMCWIHVWHIKCP-DUXPYHPUSA-N -1 0 276.273 2.653 50 30 CFEARM O=C([O-])c1c(F)c(F)c(C(F)(F)F)c(F)c1F ZINC000002382166 304217394 /nfs/dbraw/zinc/21/73/94/304217394.db2.gz VSDRQVXQXFLZEG-UHFFFAOYSA-N -1 0 262.080 2.960 50 30 CFEARM CS[C@@H](C)C(=O)[N-]S(=O)(=O)c1ccc(Cl)s1 ZINC000048461312 412904693 /nfs/dbraw/zinc/90/46/93/412904693.db2.gz KTWPVUINVWMREW-YFKPBYRVSA-N -1 0 299.826 2.798 50 30 CFEARM CS[C@H](C)C(=O)[N-]S(=O)(=O)c1ccc(Cl)s1 ZINC000048461313 412906011 /nfs/dbraw/zinc/90/60/11/412906011.db2.gz KTWPVUINVWMREW-RXMQYKEDSA-N -1 0 299.826 2.798 50 30 CFEARM C=CCN(Cc1cccs1)C(=O)c1cccc2n[nH]nc21 ZINC000189703326 382636420 /nfs/dbraw/zinc/63/64/20/382636420.db2.gz JFUPAGLVZMJRLX-UHFFFAOYSA-N -1 0 298.371 2.848 50 30 CFEARM CC(C)(C)c1[n-]n(Cc2cccnc2)c(=O)c1CCC#N ZINC000193674810 382722279 /nfs/dbraw/zinc/72/22/79/382722279.db2.gz XZMJYFOLNILTBC-UHFFFAOYSA-N -1 0 284.363 2.786 50 30 CFEARM CC(C)(C(=O)Nc1cc(C#N)ccc1[O-])c1ccc(O)cc1 ZINC000242305046 382985915 /nfs/dbraw/zinc/98/59/15/382985915.db2.gz YUHSRTWGVQGKJX-UHFFFAOYSA-N -1 0 296.326 2.886 50 30 CFEARM CC(C)=C[C@@H]1[C@@H](C(=O)C(C#N)=C([O-])c2nccn2C)C1(C)C ZINC000123292175 413010697 /nfs/dbraw/zinc/01/06/97/413010697.db2.gz WWTYEBSGNHZYCD-UPJWGTAASA-N -1 0 299.374 2.550 50 30 CFEARM O=C1c2ccc([O-])cc2O/C1=C\c1ccccc1[N+](=O)[O-] ZINC000097999107 296439150 /nfs/dbraw/zinc/43/91/50/296439150.db2.gz GLDLVOXOEQZCST-AUWJEWJLSA-N -1 0 283.239 2.917 50 30 CFEARM Cc1cccc(N=NC(C=O)=C([O-])c2cccs2)c1 ZINC000001382620 169697111 /nfs/dbraw/zinc/69/71/11/169697111.db2.gz UBIDKRJKRGCJGW-VBKFSLOCSA-N -1 0 272.329 2.906 50 30 CFEARM C[C@@H]1CCCc2sc(NC(=O)CCC(=O)[O-])c(C#N)c21 ZINC000000188233 296496926 /nfs/dbraw/zinc/49/69/26/296496926.db2.gz JSJJIXRTUMQSJY-MRVPVSSYSA-N -1 0 292.360 2.863 50 30 CFEARM O=[N+]([O-])c1ccc([O-])c(C=Nc2ccc3[nH]cnc3c2)c1 ZINC000005003835 170053717 /nfs/dbraw/zinc/05/37/17/170053717.db2.gz BOIIDPVLBLMMOV-VIZOYTHASA-N -1 0 282.259 2.927 50 30 CFEARM CCSc1nc(-c2ccc(C)cc2)c(C#N)c(=O)[n-]1 ZINC000005238267 170078279 /nfs/dbraw/zinc/07/82/79/170078279.db2.gz DQZSOIFAXHIJBH-UHFFFAOYSA-N -1 0 271.345 2.729 50 30 CFEARM N#Cc1ccc(-c2cccs2)nc1SCC(=O)[O-] ZINC000005331436 170086231 /nfs/dbraw/zinc/08/62/31/170086231.db2.gz HNZGTDISFIWWTA-UHFFFAOYSA-N -1 0 276.342 2.858 50 30 CFEARM O=C([O-])c1ccc(NN=Cc2cnc3ccccc3n2)cc1 ZINC000005573473 170115140 /nfs/dbraw/zinc/11/51/40/170115140.db2.gz XGRXKCALDQQDDR-VCHYOVAHSA-N -1 0 292.298 2.774 50 30 CFEARM [O-]/N=C(/Cc1ccccc1F)c1ccc(O)cc1O ZINC000020729294 171270828 /nfs/dbraw/zinc/27/08/28/171270828.db2.gz PDEBWHXVCCEALV-SSZFMOIBSA-N -1 0 261.252 2.658 50 30 CFEARM COc1ccc(/C(=N\[O-])OC(=O)/C=C/c2ccco2)cc1 ZINC000014988646 260084843 /nfs/dbraw/zinc/08/48/43/260084843.db2.gz GQQKIWQJNRCFKW-IZCPETMFSA-N -1 0 287.271 2.681 50 30 CFEARM Cc1nc(-c2ccccc2N(C)C)c(C#N)cc1C(=O)[O-] ZINC000534655989 328339844 /nfs/dbraw/zinc/33/98/44/328339844.db2.gz YRVYQRYWTAKRTH-UHFFFAOYSA-N -1 0 281.315 2.693 50 30 CFEARM C=CC[C@H]1C=CC[C@H](CC=C)N1C(=O)CCC(=O)[O-] ZINC000000296324 527223319 /nfs/dbraw/zinc/22/33/19/527223319.db2.gz WBXPWEDSQDDQSJ-STQMWFEESA-N -1 0 263.337 2.529 50 30 CFEARM Cc1[n-]n(-c2ccccc2)c(=O)c1N=Nc1cccc(O)c1 ZINC000101484768 528151335 /nfs/dbraw/zinc/15/13/35/528151335.db2.gz GHQVISHSPGEKTJ-OBGWFSINSA-N -1 0 294.314 2.583 50 30 CFEARM O=C([O-])c1ccc(NN=Cc2cccc(O)c2)cc1 ZINC000254827026 618410104 /nfs/dbraw/zinc/41/01/04/618410104.db2.gz UEXQWIOWOQRKES-UHFFFAOYSA-N -1 0 256.261 2.536 50 30 CFEARM CC(=O)C(N=Nc1ccccc1)=C([O-])c1ccccc1 ZINC000018052319 651281809 /nfs/dbraw/zinc/28/18/09/651281809.db2.gz UNFWQLATTXYQJR-OBGWFSINSA-N -1 0 266.300 2.926 50 30 CFEARM N#Cc1ccc(C(=O)[C@H]2CC[C@H](C(=O)[O-])CC2)cc1 ZINC000100449779 230391997 /nfs/dbraw/zinc/39/19/97/230391997.db2.gz KSHPJPJXUBRPEF-BETUJISGSA-N -1 0 257.289 2.632 50 30 CFEARM COc1cccc(C=Cc2n[n-]c(=O)c(C#N)c2C)c1 ZINC000096919873 185130194 /nfs/dbraw/zinc/13/01/94/185130194.db2.gz NPOAUALWOHHTOL-SREVYHEPSA-N -1 0 267.288 2.541 50 30 CFEARM O=C1c2ccccc2O/C1=C\c1cc(O)c([O-])c([N+](=O)[O-])c1 ZINC000299738209 539357225 /nfs/dbraw/zinc/35/72/25/539357225.db2.gz JUTLQEJPZKYWSM-QPEQYQDCSA-N -1 0 299.238 2.622 50 30 CFEARM O=C1c2ccccc2O/C1=C\c1ccc([O-])c([N+](=O)[O-])c1 ZINC000299738191 539357508 /nfs/dbraw/zinc/35/75/08/539357508.db2.gz IHUBHUJEOUGOKP-ZSOIEALJSA-N -1 0 283.239 2.917 50 30 CFEARM CCCCCC(=O)[N-]S(=O)(=O)c1sc(C)nc1C ZINC000078987723 347283391 /nfs/dbraw/zinc/28/33/91/347283391.db2.gz CTSRJDZPFMREPC-UHFFFAOYSA-N -1 0 290.410 2.985 50 30 CFEARM C#Cc1cccc(N(C)C(=O)c2ccc([N+](=O)[O-])cc2[O-])c1 ZINC000097097138 347706877 /nfs/dbraw/zinc/70/68/77/347706877.db2.gz DFCMBJVVPNEKDB-UHFFFAOYSA-N -1 0 296.282 2.558 50 30 CFEARM O=C(C=C([O-])c1cccc([N+](=O)[O-])c1)C(F)(F)F ZINC000106650166 347732071 /nfs/dbraw/zinc/73/20/71/347732071.db2.gz KIWJUJSYTPFRDA-WEVVVXLNSA-N -1 0 261.155 2.782 50 30 CFEARM Cc1n[nH]c(C)c1/C=C/C(=O)c1csc(C(=O)[O-])c1 ZINC000106586799 186128008 /nfs/dbraw/zinc/12/80/08/186128008.db2.gz OLOIFSDLEBMBIK-ONEGZZNKSA-N -1 0 276.317 2.682 50 30 CFEARM O=C([O-])/C=C\C(=O)Nc1ccccc1C#Cc1ccccc1 ZINC000032116746 304023985 /nfs/dbraw/zinc/02/39/85/304023985.db2.gz HHHFPVVMOBYDSB-SEYXRHQNSA-N -1 0 291.306 2.666 50 30 CFEARM N#Cc1cc(-c2cnc(C(=O)[O-])nc2)ccc1C1CC1 ZINC000675069174 540666432 /nfs/dbraw/zinc/66/64/32/540666432.db2.gz COIGJDYRBCOVAF-UHFFFAOYSA-N -1 0 265.272 2.591 50 30 CFEARM C#CCOc1ccc(C(=O)c2cccc(C(=O)[O-])c2)cc1 ZINC000685965961 541479261 /nfs/dbraw/zinc/47/92/61/541479261.db2.gz ZQWRDUVGHBGHPV-UHFFFAOYSA-N -1 0 280.279 2.628 50 30 CFEARM CCOc1cc(OCC)c(/C=N/[O-])c(OCC)c1 ZINC000000137030 371540601 /nfs/dbraw/zinc/54/06/01/371540601.db2.gz QHDPULYYWUDLFM-NTEUORMPSA-N -1 0 253.298 2.691 50 30 CFEARM CC1(C)CC(=O)C=C(Nc2ccc(C(=O)[O-])c(O)c2)C1 ZINC000000530412 371635789 /nfs/dbraw/zinc/63/57/89/371635789.db2.gz QWTVPNFWXLCSBL-UHFFFAOYSA-N -1 0 275.304 2.775 50 30 CFEARM O=[N+]([O-])c1cccc(/N=C/c2cccc([N+](=O)[O-])c2[O-])c1 ZINC000001958112 371711882 /nfs/dbraw/zinc/71/18/82/371711882.db2.gz NRFOSFBTPOSIJT-RIYZIHGNSA-N -1 0 287.231 2.959 50 30 CFEARM Fc1cccc(C=Nn2c(=S)[n-]nc2C(F)F)c1 ZINC000002789734 371755196 /nfs/dbraw/zinc/75/51/96/371755196.db2.gz CVNUOCMHDMIUFS-LHHJGKSTSA-N -1 0 272.255 2.526 50 30 CFEARM O=C([O-])COc1c(F)c(F)c(C(F)(F)F)c(F)c1F ZINC000002973043 371766214 /nfs/dbraw/zinc/76/62/14/371766214.db2.gz AOAVEFSVSKMIAF-UHFFFAOYSA-N -1 0 292.106 2.725 50 30 CFEARM Cc1cc([O-])c(C=NNc2cccc(Cl)c2)c(=O)o1 ZINC000004084690 371831111 /nfs/dbraw/zinc/83/11/11/371831111.db2.gz HQNCBAFTTWGXIT-VIZOYTHASA-N -1 0 278.695 2.753 50 30 CFEARM CC(=NNc1ccc(C(=O)[O-])cc1)c1ccncc1 ZINC000004587151 371866688 /nfs/dbraw/zinc/86/66/88/371866688.db2.gz XCINYABYGJQPIO-MHWRWJLKSA-N -1 0 255.277 2.616 50 30 CFEARM O=C([O-])C(Cc1ccccc1[N+](=O)[O-])=NNc1ccccc1 ZINC000012368268 371955006 /nfs/dbraw/zinc/95/50/06/371955006.db2.gz QXCIKBNUXJIZPN-LGMDPLHJSA-N -1 0 299.286 2.690 50 30 CFEARM C=CCNc1nnc(SCc2ccc(C(=O)[O-])o2)s1 ZINC000015545316 372086781 /nfs/dbraw/zinc/08/67/81/372086781.db2.gz RTXFULJHYVVNLC-UHFFFAOYSA-N -1 0 297.361 2.720 50 30 CFEARM Cc1[n-]c(=O)c(C#N)c(C(F)(F)F)c1Br ZINC000022995905 372250469 /nfs/dbraw/zinc/25/04/69/372250469.db2.gz LDROYAOVNZFOPG-UHFFFAOYSA-N -1 0 281.031 2.749 50 30 CFEARM CN(/N=C/c1cc([N+](=O)[O-])ccc1[O-])c1ccccc1 ZINC000033837415 372499656 /nfs/dbraw/zinc/49/96/56/372499656.db2.gz OLHPHMNXKNGHBB-XNTDXEJSSA-N -1 0 271.276 2.771 50 30 CFEARM O=[N+]([O-])c1ccc([O-])c(C=NN=c2[nH]c3ccccc3[nH]2)c1 ZINC000036081502 372555858 /nfs/dbraw/zinc/55/58/58/372555858.db2.gz INTFNAOTAHTHOX-OVCLIPMQSA-N -1 0 297.274 2.623 50 30 CFEARM O=C([N-]S(=O)(=O)CCc1ccccc1)c1cccs1 ZINC000075126270 374459250 /nfs/dbraw/zinc/45/92/50/374459250.db2.gz NAPBTRWFHUBFQB-UHFFFAOYSA-N -1 0 295.385 2.625 50 30 CFEARM O=C([O-])[C@H](Cc1ccccc1)NC(=O)c1ccccc1 ZINC000082060940 374724194 /nfs/dbraw/zinc/72/41/94/374724194.db2.gz NPKISZUVEBESJI-AWEZNQCLSA-N -1 0 269.300 2.687 50 30 in-vitro CFEARM Cc1nscc1C(=O)[N-]S(=O)(=O)[C@@H](C)CC(C)C ZINC000097138787 375527154 /nfs/dbraw/zinc/52/71/54/375527154.db2.gz ABVFPSDEDUVIMV-QMMMGPOBSA-N -1 0 290.410 2.521 50 30 CFEARM Cc1ccc(NC=CC([O-])=C2C(=O)CCCC2=O)cc1C ZINC000100102446 375613159 /nfs/dbraw/zinc/61/31/59/375613159.db2.gz MBTWVNKZOUHKBT-HJWRWDBZSA-N -1 0 285.343 2.736 50 30 CFEARM CC/C(=N\[O-])C(=O)c1ccc(Br)cc1 ZINC000100302617 375617948 /nfs/dbraw/zinc/61/79/48/375617948.db2.gz VPMZKAFOSNHSHL-FMIVXFBMSA-N -1 0 256.099 2.872 50 30 CFEARM CC1(C)CC(=O)C(=C([O-])C=Cc2ccccc2)C(=O)C1 ZINC000100551778 375624391 /nfs/dbraw/zinc/62/43/91/375624391.db2.gz DQKSJYDDCARFFO-CMDGGOBGSA-N -1 0 270.328 2.843 50 30 CFEARM O=CC(N=Nc1ccccc1)=C([O-])c1cccs1 ZINC000100020439 375612017 /nfs/dbraw/zinc/61/20/17/375612017.db2.gz NXYDNXYTPGXDLJ-RVDMUPIBSA-N -1 0 258.302 2.598 50 30 CFEARM Cc1ccc(/C(COc2ccccc2O)=N\[O-])cc1 ZINC000100916885 375630990 /nfs/dbraw/zinc/63/09/90/375630990.db2.gz ZAJIEXWLBANJBI-SSZFMOIBSA-N -1 0 257.289 2.958 50 30 CFEARM COc1cccc(/C=N/c2ccc(C(=O)[O-])cc2)c1O ZINC000000485005 169653962 /nfs/dbraw/zinc/65/39/62/169653962.db2.gz QTOZSIXNWQLBEJ-CXUHLZMHSA-N -1 0 271.272 2.850 50 30 CFEARM C=C(C)C[C@@H](C)C(=O)N1C[C@H](C(=O)[O-])c2ccccc21 ZINC000192948665 382713869 /nfs/dbraw/zinc/71/38/69/382713869.db2.gz NXYHGBXAASAMDL-YPMHNXCESA-N -1 0 273.332 2.804 50 30 CFEARM Oc1ccccc1C=NNC(=S)Nc1ccc(F)cc1 ZINC000252623603 383422359 /nfs/dbraw/zinc/42/23/59/383422359.db2.gz OVCWJVRHOUKGII-UHFFFAOYSA-N -1 0 289.335 2.852 50 30 CFEARM N#Cc1csc(/C=C\c2ncc(C(=O)[O-])s2)c1 ZINC000359715114 130533290 /nfs/dbraw/zinc/53/32/90/130533290.db2.gz OVKDHDXCAUTJMI-UPHRSURJSA-N -1 0 262.315 2.945 50 30 CFEARM N#Cc1c([O-])c2ccccc2n(Cc2ccccc2)c1=O ZINC000103264565 397594954 /nfs/dbraw/zinc/59/49/54/397594954.db2.gz ACYWGCAUMGZCNF-CQSZACIVSA-N -1 0 276.295 2.556 50 30 CFEARM CC(C)(C)c1ccc(C([O-])=C(C#N)C(=O)N2CCCC2)cc1 ZINC000103502537 397595209 /nfs/dbraw/zinc/59/52/09/397595209.db2.gz DDBLHZVSIICQKZ-HNNXBMFYSA-N -1 0 298.386 2.929 50 30 CFEARM COC(=O)N=c1[n-]nc(COc2cccc(C)c2)s1 ZINC000002846684 169837216 /nfs/dbraw/zinc/83/72/16/169837216.db2.gz CGIGNMGYUJFAPX-UHFFFAOYSA-N -1 0 279.321 2.617 50 30 CFEARM CC(=NNc1ccccc1)/C(=N\[O-])C(=O)Nc1ccccc1 ZINC000020159962 171040121 /nfs/dbraw/zinc/04/01/21/171040121.db2.gz IQRAHLCXWWBGLE-DDDFCTNJSA-N -1 0 296.330 2.943 50 30 CFEARM Cc1ccc(/C(=N\O)c2ccccc2C(=O)[O-])cc1 ZINC000020328828 171151827 /nfs/dbraw/zinc/15/18/27/171151827.db2.gz IRXHQLVRCDMMRS-JQIJEIRASA-N -1 0 255.273 2.920 50 30 CFEARM N#C[C@@H](CC(=O)[O-])c1ccc(Br)cc1 ZINC000039953802 174177735 /nfs/dbraw/zinc/17/77/35/174177735.db2.gz AYOMFJWRKMHFBL-MRVPVSSYSA-N -1 0 254.083 2.531 50 30 CFEARM CC[C@H](C)Oc1ccccc1C=CC(=O)[N-]S(C)(=O)=O ZINC000078556439 177353889 /nfs/dbraw/zinc/35/38/89/177353889.db2.gz IHFBMAFTUNNBQS-USKTWTLRSA-N -1 0 297.376 2.793 50 30 CFEARM COc1cc2c(cc1OC(C)C)[n-]cc(C#N)c2=O ZINC000100026185 277389951 /nfs/dbraw/zinc/38/99/51/277389951.db2.gz VOMVZTSGWMTRNZ-UHFFFAOYSA-N -1 0 258.277 2.608 50 30 CFEARM N#Cc1cc(Br)c([O-])c(Br)c1 ZINC000000334873 303179288 /nfs/dbraw/zinc/17/92/88/303179288.db2.gz UPMXNNIRAGDFEH-UHFFFAOYSA-N -1 0 276.915 2.789 50 30 in-vitro CFEARM C[C@@H](Oc1cccc(C(=O)/C=C/c2cccnc2)c1)C(=O)[O-] ZINC000068726521 525936137 /nfs/dbraw/zinc/93/61/37/525936137.db2.gz KPSHSPSSUDWAJL-ABZNLYFFSA-N -1 0 297.310 2.830 50 30 CFEARM Cc1nc(C#N)c([N-]N=C2c3cc(C)cc(C)c3NC2=O)o1 ZINC000054891712 526631971 /nfs/dbraw/zinc/63/19/71/526631971.db2.gz CBXORXXEZCTQGH-UHFFFAOYSA-N -1 0 295.302 2.889 50 30 CFEARM CC=C(C)C(=O)[N-]S(=O)(=O)Cc1ccc(F)cc1 ZINC000095445003 618283628 /nfs/dbraw/zinc/28/36/28/618283628.db2.gz LKRKVYVDTISQOT-OQFOIZHKSA-N -1 0 271.313 2.578 50 30 CFEARM O=C(/C=C\c1ccc([O-])c([N+](=O)[O-])c1)c1cccnc1 ZINC000097992982 651056878 /nfs/dbraw/zinc/05/68/78/651056878.db2.gz MSHJVLRRXIAISK-HYXAFXHYSA-N -1 0 270.244 2.592 50 30 CFEARM Cc1cc(=O)[n-]c(N=NC=CCc2ccccc2[N+](=O)[O-])n1 ZINC000885838256 646756695 /nfs/dbraw/zinc/75/66/95/646756695.db2.gz GEFPFKPEWSVASZ-XSLJXCHSSA-N -1 0 299.290 2.510 50 30 CFEARM N#Cc1ccc([O-])c(NC(=O)c2ccc(Cl)cn2)c1 ZINC000096450057 230375677 /nfs/dbraw/zinc/37/56/77/230375677.db2.gz OWVOOQBNWBWONC-UHFFFAOYSA-N -1 0 273.679 2.565 50 30 CFEARM Cc1ccc(CN2c3ccccc3/C(=N/[O-])C2=O)cc1 ZINC000100141715 185706550 /nfs/dbraw/zinc/70/65/50/185706550.db2.gz AXAQCZUETWYHAU-ICFOKQHNSA-N -1 0 266.300 2.720 50 30 CFEARM CC1=CC(=O)C(=C([O-])C=Cc2cccc(Cl)c2)C(=O)O1 ZINC000105639387 186067162 /nfs/dbraw/zinc/06/71/62/186067162.db2.gz ZJPFWLZDCFWUQD-GEXIGZQTSA-N -1 0 290.702 2.568 50 30 CFEARM CC(=O)[N-]S(=O)(=O)c1ccc(N=Cc2ccco2)cc1 ZINC000001048558 371657805 /nfs/dbraw/zinc/65/78/05/371657805.db2.gz PZDKBKNFAGJNJT-NTEUORMPSA-N -1 0 292.316 2.695 50 30 CFEARM FC(F)(F)c1n[n-]c(=S)n1N=Cc1cccs1 ZINC000002544715 371734491 /nfs/dbraw/zinc/73/44/91/371734491.db2.gz QEPXMEYZBZEGAB-UUILKARUSA-N -1 0 278.284 2.529 50 30 CFEARM Cc1ccc(-c2nn(CCC#N)cc2/C=C/C(=O)[O-])cc1 ZINC000003355962 371794549 /nfs/dbraw/zinc/79/45/49/371794549.db2.gz NAZMHZNZTLOWII-BQYQJAHWSA-N -1 0 281.315 2.870 50 30 CFEARM O=C(/C=C/c1ccccc1O)c1ccc(O)cc1[O-] ZINC000004252709 371844314 /nfs/dbraw/zinc/84/43/14/371844314.db2.gz MACMAADVRVVHBD-VMPITWQZSA-N -1 0 256.257 2.700 50 30 biogenic,in-vitro CFEARM CS(=O)(=O)OCCCCCCCCCCCC(=O)[O-] ZINC000004530932 371862598 /nfs/dbraw/zinc/86/25/98/371862598.db2.gz ZLNDKJYAANONHJ-UHFFFAOYSA-N -1 0 294.413 2.948 50 30 CFEARM O=[N+]([O-])c1cccc(C=Nc2ccc3n[nH]cc3c2)c1[O-] ZINC000004638372 371869194 /nfs/dbraw/zinc/86/91/94/371869194.db2.gz IUHXXMANTMWKSH-VIZOYTHASA-N -1 0 282.259 2.927 50 30 CFEARM C#CC(CC)(CC)NC(=O)[C@@H]1CC(C)=C(C)C[C@H]1C(=O)[O-] ZINC000006699019 371890318 /nfs/dbraw/zinc/89/03/18/371890318.db2.gz RJFHPWBXNBLSSA-ZIAGYGMSSA-N -1 0 291.391 2.742 50 30 CFEARM CC(C)(C)/C(COc1ccccc1[N+](=O)[O-])=N/[O-] ZINC000013571608 372034121 /nfs/dbraw/zinc/03/41/21/372034121.db2.gz FRUNDRHYSPHBNH-ACCUITESSA-N -1 0 252.270 2.850 50 30 CFEARM N#Cc1ccccc1S(=O)(=O)[N-]c1ccc2c(c1)CCC2 ZINC000016094781 372100155 /nfs/dbraw/zinc/10/01/55/372100155.db2.gz CCBHKXVWJNUUJH-UHFFFAOYSA-N -1 0 298.367 2.848 50 30 CFEARM COc1ccc(/C=C\C(=O)c2c([O-])cc(C)oc2=O)cc1 ZINC000032199815 372434257 /nfs/dbraw/zinc/43/42/57/372434257.db2.gz PRQJIOZRFLEGHG-YVMONPNESA-N -1 0 286.283 2.559 50 30 CFEARM C[C@@H](CC#N)NC(=O)c1c([O-])cc(Cl)cc1Cl ZINC000080022378 374637163 /nfs/dbraw/zinc/63/71/63/374637163.db2.gz IRAMFPJJQJPNRT-LURJTMIESA-N -1 0 273.119 2.731 50 30 CFEARM N#Cc1ccc([O-])c(NC(=O)C2(C#N)CCCCC2)c1 ZINC000095443682 375452160 /nfs/dbraw/zinc/45/21/60/375452160.db2.gz SFMPLZQBRPKVLG-UHFFFAOYSA-N -1 0 269.304 2.676 50 30 CFEARM CC1(C)CC(=O)C2=C(C1)NC(C(=O)[O-])=C[C@@H]2c1ccccc1 ZINC000100161753 375614875 /nfs/dbraw/zinc/61/48/75/375614875.db2.gz SCDNFSRISGJXPH-GFCCVEGCSA-N -1 0 297.354 2.985 50 30 CFEARM N#Cc1cc(C(F)F)c(C(=O)[O-])cc1Br ZINC000263622999 190070392 /nfs/dbraw/zinc/07/03/92/190070392.db2.gz CUBZNVBYHIQMIB-UHFFFAOYSA-N -1 0 276.036 2.957 50 30 CFEARM CCSCCC(=O)[N-]S(=O)(=O)c1ccc(C)s1 ZINC000048518244 412908225 /nfs/dbraw/zinc/90/82/25/412908225.db2.gz QJYWPSOTGIZSKT-UHFFFAOYSA-N -1 0 293.435 2.845 50 30 CFEARM C=C(C)C[C@@H](C)C(=O)N1C[C@@H](C(=O)[O-])c2ccccc21 ZINC000192948687 382713922 /nfs/dbraw/zinc/71/39/22/382713922.db2.gz NXYHGBXAASAMDL-DGCLKSJQSA-N -1 0 273.332 2.804 50 30 CFEARM N#Cc1ccc(/C=C/c2ccc([N+](=O)[O-])c([O-])c2)nc1 ZINC000194661484 382751489 /nfs/dbraw/zinc/75/14/89/382751489.db2.gz RPCISAIVFVSPIL-DAFODLJHSA-N -1 0 267.244 2.737 50 30 CFEARM Cc1cccc2c1N(Cc1ccccc1)C(=O)C2=N[O-] ZINC000254835375 383472538 /nfs/dbraw/zinc/47/25/38/383472538.db2.gz DGIJJRCGHYFJEQ-UHFFFAOYSA-N -1 0 266.300 2.720 50 30 CFEARM CC(C)(Sc1nc2c(cc1C#N)CCCC2)C(=O)[O-] ZINC000004624633 393458966 /nfs/dbraw/zinc/45/89/66/393458966.db2.gz OLIWTKWBZNGGHN-UHFFFAOYSA-N -1 0 276.361 2.787 50 30 CFEARM CCOC(=O)c1c(C)oc2c1C(=O)/C(=N/[O-])c1ccccc1-2 ZINC000013475820 393477750 /nfs/dbraw/zinc/47/77/50/393477750.db2.gz WSJJWPDMAHUZIS-GHRIWEEISA-N -1 0 299.282 2.806 50 30 CFEARM CS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]1c1ccc2ccccc2c1 ZINC000096404925 393821302 /nfs/dbraw/zinc/82/13/02/393821302.db2.gz TVXXYOGPMYHJOS-KBPBESRZSA-N -1 0 289.356 2.859 50 30 CFEARM CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]1c1ccc2ccccc2c1 ZINC000096404922 393821697 /nfs/dbraw/zinc/82/16/97/393821697.db2.gz TVXXYOGPMYHJOS-ZIAGYGMSSA-N -1 0 289.356 2.859 50 30 CFEARM Cc1ccccc1[C@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)CC1CC1 ZINC000096420378 393827958 /nfs/dbraw/zinc/82/79/58/393827958.db2.gz JSGDUJGCROCVOX-KGLIPLIRSA-N -1 0 293.388 2.795 50 30 CFEARM CCc1ccc(C([O-])=C(C#N)C(=O)N2CCCCC2)cc1 ZINC000103502462 397595308 /nfs/dbraw/zinc/59/53/08/397595308.db2.gz IHRUKEPGSFPWMU-OAHLLOKOSA-N -1 0 284.359 2.584 50 30 CFEARM O=C([O-])c1ccc(NC=C2C(=O)c3ccccc3C2=O)cc1 ZINC000002561821 169809487 /nfs/dbraw/zinc/80/94/87/169809487.db2.gz ACPJSLAUPXNRPL-UHFFFAOYSA-N -1 0 293.278 2.760 50 30 CFEARM O=C([O-])c1ccc(/C=C/C(=O)c2ccc(O)cc2)cc1 ZINC000006338454 170193489 /nfs/dbraw/zinc/19/34/89/170193489.db2.gz DGDPABAKVCEIJE-XCVCLJGOSA-N -1 0 268.268 2.987 50 30 CFEARM O=C([O-])/C=C/c1cccc(/N=C2/C(=O)Nc3ccccc32)c1 ZINC000006534237 170211169 /nfs/dbraw/zinc/21/11/69/170211169.db2.gz AOHDIKOABVWDRN-CMDGGOBGSA-N -1 0 292.294 2.857 50 30 CFEARM Cc1c(C#N)c2nc3ccccc3n2c(C)c1CCC(=O)[O-] ZINC000007425233 170284768 /nfs/dbraw/zinc/28/47/68/170284768.db2.gz UDMOPJATVYWTHA-UHFFFAOYSA-N -1 0 293.326 2.993 50 30 CFEARM N#Cc1ccc([N-]S(=O)(=O)c2cc(F)ccc2F)cc1 ZINC000008105334 170319089 /nfs/dbraw/zinc/31/90/89/170319089.db2.gz GOGSPFMSMHHPAD-UHFFFAOYSA-N -1 0 294.282 2.637 50 30 CFEARM C[C@H](Oc1ccc(C#N)cc1)C(=O)[N-]OCc1ccccc1 ZINC000008777723 170355659 /nfs/dbraw/zinc/35/56/59/170355659.db2.gz RLIWIFKBPOKRIY-ZDUSSCGKSA-N -1 0 296.326 2.574 50 30 CFEARM COc1ccc(-c2csc3[nH]c(=O)c(C#N)c([O-])c23)cc1 ZINC000057315548 175591639 /nfs/dbraw/zinc/59/16/39/175591639.db2.gz QOSRFEARXMBLJF-UHFFFAOYSA-N -1 0 298.323 2.842 50 30 CFEARM CC(C)c1ccc([C@@H]2C[C@@H]2C(=O)[N-]S(C)(=O)=O)cc1 ZINC000077940340 177312023 /nfs/dbraw/zinc/31/20/23/177312023.db2.gz VPOCBKOWRIVDFH-STQMWFEESA-N -1 0 281.377 2.830 50 30 CFEARM CCCCNC(=O)N=S(=O)([O-])c1ccc(C(C)C)cc1 ZINC000040116198 260135722 /nfs/dbraw/zinc/13/57/22/260135722.db2.gz FXXMUIOXUGJJKO-UHFFFAOYSA-N -1 0 298.408 2.802 50 30 CFEARM CCO/C=N/[N-]c1oc(-c2ccccc2)nc1C(=O)OC ZINC000072427631 260276301 /nfs/dbraw/zinc/27/63/01/260276301.db2.gz SLXHVPLNGQLFMN-OQLLNIDSSA-N -1 0 289.291 2.520 50 30 CFEARM N#Cc1cc(Br)c([O-])cc1Br ZINC000098213426 303179188 /nfs/dbraw/zinc/17/91/88/303179188.db2.gz YVLPVZUEQVYPHU-UHFFFAOYSA-N -1 0 276.915 2.789 50 30 CFEARM N#Cc1ccc(OCc2ccccc2C(=O)[O-])cc1 ZINC000004107691 303196216 /nfs/dbraw/zinc/19/62/16/303196216.db2.gz XXPXYLDUCNJAGN-UHFFFAOYSA-N -1 0 253.257 2.835 50 30 CFEARM C[C@@H](C(=O)[O-])n1cc(-c2ccc(C(C)(C)C#N)cc2)cn1 ZINC000534649872 328336231 /nfs/dbraw/zinc/33/62/31/328336231.db2.gz OOGFIBUQJUXNNP-NSHDSACASA-N -1 0 283.331 2.997 50 30 CFEARM CCCc1cc(=O)[n-]c(N=NC=CCc2ccccc2)n1 ZINC000013520727 528565891 /nfs/dbraw/zinc/56/58/91/528565891.db2.gz NWWCBMVYCWAMRD-UPWDGHCPSA-N -1 0 282.347 2.834 50 30 CFEARM CC[C@H](C)S(=O)(=O)[N-]C(=O)c1ccc2ncccc2c1 ZINC000096502365 529197544 /nfs/dbraw/zinc/19/75/44/529197544.db2.gz NMTQYBLTAASERC-JTQLQIEISA-N -1 0 292.360 2.668 50 30 CFEARM O=C(/C=C\c1cncs1)c1ccc([O-])c([N+](=O)[O-])c1 ZINC000749589439 574301099 /nfs/dbraw/zinc/30/10/99/574301099.db2.gz KYMCWIHVWHIKCP-RQOWECAXSA-N -1 0 276.273 2.653 50 30 CFEARM Cc1ccc(C(=O)/C=C\c2ccc(OCC(=O)[O-])cc2)o1 ZINC000096809672 185114862 /nfs/dbraw/zinc/11/48/62/185114862.db2.gz RYFCADBUXLJNDZ-YVMONPNESA-N -1 0 286.283 2.948 50 30 CFEARM N#Cc1cccc(C(=O)Nc2ccc(CCC(=O)[O-])cc2)c1 ZINC000097018926 185153266 /nfs/dbraw/zinc/15/32/66/185153266.db2.gz PXFYYQCUNPBLCZ-UHFFFAOYSA-N -1 0 294.310 2.828 50 30 CFEARM Cc1ccc(S(=O)(=O)Nc2ccccc2)cc1C#N ZINC000000990491 346205717 /nfs/dbraw/zinc/20/57/17/346205717.db2.gz UTZPSNPPSOBFMI-UHFFFAOYSA-N -1 0 272.329 2.668 50 30 CFEARM Cc1ccccc1C=Nn1c(=S)[n-]nc1C(F)(F)F ZINC000008552754 346224989 /nfs/dbraw/zinc/22/49/89/346224989.db2.gz LGPSPDOJOHZPPH-UHFFFAOYSA-N -1 0 286.282 2.776 50 30 CFEARM CC1=CC(=O)C(=C([O-])C=Cc2cccc(Cl)c2)C(=O)O1 ZINC000105639381 186066805 /nfs/dbraw/zinc/06/68/05/186066805.db2.gz ZJPFWLZDCFWUQD-GXMNPTEKSA-N -1 0 290.702 2.568 50 30 CFEARM O=C1c2ccccc2O/C1=C\c1cc([O-])ccc1[N+](=O)[O-] ZINC000299738124 540984077 /nfs/dbraw/zinc/98/40/77/540984077.db2.gz ACMFHHFXXOBBDR-ZSOIEALJSA-N -1 0 283.239 2.917 50 30 CFEARM O=C([O-])[C@@](F)(N(C(F)(F)F)C(F)(F)F)C(F)(F)F ZINC000100912135 304163149 /nfs/dbraw/zinc/16/31/49/304163149.db2.gz DTRWLFVXPPXISV-UWTATZPHSA-N -1 0 297.048 2.641 50 30 CFEARM COc1[n-]c(=O)c(C#N)c(-c2ccc(Cl)cc2)c1C#N ZINC000000150818 371543872 /nfs/dbraw/zinc/54/38/72/371543872.db2.gz ZNUKVNWJEXTUCV-UHFFFAOYSA-N -1 0 285.690 2.860 50 30 CFEARM CCOC(=O)C1=C([O-])CSC1=Nc1cccc(Cl)c1 ZINC000000173143 371549852 /nfs/dbraw/zinc/54/98/52/371549852.db2.gz CQORPYCWAIBZSQ-UHFFFAOYSA-N -1 0 297.763 2.843 50 30 CFEARM CC(C)(C)OC(=O)N[C@@H](CC(=O)[O-])c1ccc(C#N)cc1 ZINC000002578577 371739218 /nfs/dbraw/zinc/73/92/18/371739218.db2.gz PYMTTWVQVSELBI-LBPRGKRZSA-N -1 0 290.319 2.599 50 30 CFEARM Cc1cccc(C=Nn2c(=S)[n-]nc2C(F)F)c1 ZINC000002791230 371755271 /nfs/dbraw/zinc/75/52/71/371755271.db2.gz YRLZEVCNHSCAQN-MKMNVTDBSA-N -1 0 268.292 2.695 50 30 CFEARM CC(=NNc1ccccc1C(=O)[O-])c1cccnc1 ZINC000004587182 371866054 /nfs/dbraw/zinc/86/60/54/371866054.db2.gz VHIVMFGRYASXTR-MHWRWJLKSA-N -1 0 255.277 2.616 50 30 CFEARM N#Cc1ccsc1NC(=O)CC1(C(=O)[O-])CCCCC1 ZINC000016482465 372106718 /nfs/dbraw/zinc/10/67/18/372106718.db2.gz WERACQQVQOOIGZ-UHFFFAOYSA-N -1 0 292.360 2.983 50 30 CFEARM CCOc1ccc(C([O-])=C(C#N)c2nc(C)cs2)cn1 ZINC000093242869 375200345 /nfs/dbraw/zinc/20/03/45/375200345.db2.gz RCRCITOOWAZLHM-LLVKDONJSA-N -1 0 287.344 2.735 50 30 CFEARM N#Cc1ccc([O-])c(NC(=O)[C@@H]2CCOc3ccccc32)c1 ZINC000095443677 375450524 /nfs/dbraw/zinc/45/05/24/375450524.db2.gz OGHJUXZMDNRSKE-CYBMUJFWSA-N -1 0 294.310 2.769 50 30 CFEARM CC(=O)c1ccc(C([O-])=C(C#N)c2ccc(F)cn2)cc1 ZINC000097084276 375510359 /nfs/dbraw/zinc/51/03/59/375510359.db2.gz PZESYPBCFKJLQN-CQSZACIVSA-N -1 0 282.274 2.913 50 30 CFEARM CCCCCCCOc1ccc(C(=O)NCC(=O)[O-])cc1 ZINC000100064825 375613318 /nfs/dbraw/zinc/61/33/18/375613318.db2.gz LSABJRVELOBTBE-UHFFFAOYSA-N -1 0 293.363 2.850 50 30 CFEARM CCc1cc(/C(Cc2csc(C)n2)=N/[O-])c(O)cc1O ZINC000100688548 375626139 /nfs/dbraw/zinc/62/61/39/375626139.db2.gz BDMDPSIPKWTAGK-FOWTUZBSSA-N -1 0 292.360 2.846 50 30 CFEARM O=C(C=C([O-])c1ccccc1)C(=O)Nc1ccccc1O ZINC000100672396 375626226 /nfs/dbraw/zinc/62/62/26/375626226.db2.gz HQCFFKFRQAFBBM-XNTDXEJSSA-N -1 0 283.283 2.656 50 30 CFEARM Cc1ccc(C([O-])=C(C#N)C(=O)C[C@H]2CCOC2)c(C)c1 ZINC000102707528 375689888 /nfs/dbraw/zinc/68/98/88/375689888.db2.gz VMWFJYDLNMIHBM-HIFRSBDPSA-N -1 0 285.343 2.622 50 30 CFEARM C=CCSCC(=O)[N-]S(=O)(=O)c1ccc(C)s1 ZINC000048518227 412906869 /nfs/dbraw/zinc/90/68/69/412906869.db2.gz BXEUUCBFTOTIHS-UHFFFAOYSA-N -1 0 291.419 2.621 50 30 CFEARM O=C([O-])C(Cc1ccccc1[N+](=O)[O-])=NNc1ccccc1 ZINC000000085159 169530862 /nfs/dbraw/zinc/53/08/62/169530862.db2.gz QXCIKBNUXJIZPN-GHRIWEEISA-N -1 0 299.286 2.690 50 30 CFEARM C=C[C@H](CC(=O)N1CCC[C@@H](C(=O)[O-])C1)c1ccccc1 ZINC000190477854 382670055 /nfs/dbraw/zinc/67/00/55/382670055.db2.gz KHYZMNABCBDCGN-UKRRQHHQSA-N -1 0 287.359 2.670 50 30 CFEARM C=C(C)C[C@H](C)C(=O)N1C[C@@H](C(=O)[O-])c2ccccc21 ZINC000192948674 382713888 /nfs/dbraw/zinc/71/38/88/382713888.db2.gz NXYHGBXAASAMDL-WCQYABFASA-N -1 0 273.332 2.804 50 30 CFEARM COc1ccc(C(COc2ccccc2O)=N[O-])cc1 ZINC000254607319 383469219 /nfs/dbraw/zinc/46/92/19/383469219.db2.gz NVBHLAWLENRIPX-UHFFFAOYSA-N -1 0 273.288 2.658 50 30 CFEARM O=[N+]([O-])c1cc(Cl)cc(C=NNc2ccccn2)c1[O-] ZINC000252625479 383422264 /nfs/dbraw/zinc/42/22/64/383422264.db2.gz QKWBKFITWDRUPK-UHFFFAOYSA-N -1 0 292.682 2.795 50 30 CFEARM C=C(C(=O)[O-])[C@@H]1CC[C@]2(C)CCC[C@@](C)(O)[C@H]2C1 ZINC000005912487 393462694 /nfs/dbraw/zinc/46/26/94/393462694.db2.gz FXKCXGBBUBCRPU-PAPYEOQZSA-N -1 0 252.354 2.985 50 30 biogenic,in-vitro CFEARM CCCCNC(=O)C(C#N)=C([O-])c1coc2ccccc12 ZINC000101112076 397593081 /nfs/dbraw/zinc/59/30/81/397593081.db2.gz JUVNYGSLZOFWAX-GFCCVEGCSA-N -1 0 284.315 2.672 50 30 CFEARM COc1ccccc1CN1C(=O)/C(=N/[O-])c2cccc(C)c21 ZINC000102785120 397594624 /nfs/dbraw/zinc/59/46/24/397594624.db2.gz KYBFFBKCUMKWHD-OBGWFSINSA-N -1 0 296.326 2.729 50 30 CFEARM COCc1cc(C)nc(Oc2ccc(C(=O)[O-])cc2)c1C#N ZINC000003849483 169916904 /nfs/dbraw/zinc/91/69/04/169916904.db2.gz VMUALKHDGVKONP-UHFFFAOYSA-N -1 0 298.298 2.899 50 30 CFEARM Cc1ccc2c(c1)/C(=N/[O-])C(=O)N2Cc1ccccc1 ZINC000004744625 170010606 /nfs/dbraw/zinc/01/06/06/170010606.db2.gz OWJNQMBMCSDMPO-ICFOKQHNSA-N -1 0 266.300 2.720 50 30 CFEARM O=C([O-])c1cccc2c(CN=Nc3ccccn3)c[nH]c21 ZINC000004819613 170022439 /nfs/dbraw/zinc/02/24/39/170022439.db2.gz CZLWMMVCNBVVOJ-GIJQJNRQSA-N -1 0 280.287 2.707 50 30 CFEARM Cc1ccnc(/N=C/c2cc([N+](=O)[O-])ccc2[O-])c1 ZINC000005331125 170086275 /nfs/dbraw/zinc/08/62/75/170086275.db2.gz SQHSFLGDNWFWKA-OVCLIPMQSA-N -1 0 257.249 2.754 50 30 CFEARM O=C([O-])c1ccc(NN=Cc2ccc(O)cc2)cc1 ZINC000005513112 170106112 /nfs/dbraw/zinc/10/61/12/170106112.db2.gz UKHLQPNUTVHWTM-OQLLNIDSSA-N -1 0 256.261 2.536 50 30 CFEARM O=C([O-])c1ccc(NN=Cc2ccccc2O)cc1 ZINC000005529665 170109392 /nfs/dbraw/zinc/10/93/92/170109392.db2.gz LVRFDKIEKFOQDO-OQLLNIDSSA-N -1 0 256.261 2.536 50 30 CFEARM C=CCn1c2ccccc2nc1N1CCC(C(=O)[O-])CC1 ZINC000013566720 170563605 /nfs/dbraw/zinc/56/36/05/170563605.db2.gz XYQNWELNOQJVBD-UHFFFAOYSA-N -1 0 285.347 2.523 50 30 CFEARM N#CCc1nnc(-c2ccc(C(F)(F)F)cc2)[nH]1 ZINC000004344019 260014982 /nfs/dbraw/zinc/01/49/82/260014982.db2.gz BBHMKDTZUOFHFA-UHFFFAOYSA-N -1 0 252.199 2.557 50 30 CFEARM Cc1[n-]n(-c2ccccc2)c(=O)c1C=Nc1cc(C)ccn1 ZINC000252538007 329529162 /nfs/dbraw/zinc/52/91/62/329529162.db2.gz MNQAQRHPTALBGD-YBFXNURJSA-N -1 0 292.342 2.928 50 30 CFEARM C=C[C@H](CC(=O)N[C@H]1CCC[C@H]1C(=O)[O-])c1ccccc1 ZINC000262963340 330037818 /nfs/dbraw/zinc/03/78/18/330037818.db2.gz RXTSGETVXKXPQJ-YUELXQCFSA-N -1 0 287.359 2.716 50 30 CFEARM N#Cc1cccc(C(=O)[C@H]2CC[C@H](C(=O)[O-])CC2)c1 ZINC000100449759 230391980 /nfs/dbraw/zinc/39/19/80/230391980.db2.gz RWENHPGTHKRHSD-TXEJJXNPSA-N -1 0 257.289 2.632 50 30 CFEARM O=C([N-]S(=O)(=O)CC1CC1)c1cccc(F)c1Cl ZINC000097010600 185151694 /nfs/dbraw/zinc/15/16/94/185151694.db2.gz VGLIWIATHUMYLQ-UHFFFAOYSA-N -1 0 291.731 2.524 50 30 CFEARM CCC=C(C)C(=O)[N-]S(=O)(=O)c1ccc(F)cc1F ZINC000078556431 539405779 /nfs/dbraw/zinc/40/57/79/539405779.db2.gz WRLTWSDZXSIARH-YWEYNIOJSA-N -1 0 289.303 2.966 50 30 CFEARM COc1ccccc1NN=C1C(=O)[N-]C(=O)C(C#N)=C1C ZINC000085959525 179203307 /nfs/dbraw/zinc/20/33/07/179203307.db2.gz XKPUAOXWDKJLIA-ISLYRVAYSA-N -1 0 284.275 2.685 50 30 CFEARM Cn1ncc(Cl)c1/C=C\C(=O)c1csc(C(=O)[O-])c1 ZINC000606444288 351271288 /nfs/dbraw/zinc/27/12/88/351271288.db2.gz UYLSXUKKDNAHOP-IHWYPQMZSA-N -1 0 296.735 2.729 50 30 CFEARM C=CCn1c(SCC(=O)[O-])nnc1-c1cccc(C)c1 ZINC000000406027 371606491 /nfs/dbraw/zinc/60/64/91/371606491.db2.gz WRESDJFYJKVBCD-UHFFFAOYSA-N -1 0 289.360 2.616 50 30 CFEARM COc1cc([N+](=O)[O-])cc(/C=N/c2ncccc2C)c1[O-] ZINC000003091545 371772599 /nfs/dbraw/zinc/77/25/99/371772599.db2.gz VWSDDNOQYIMEQE-LZYBPNLTSA-N -1 0 287.275 2.763 50 30 CFEARM Fc1ccc(C=Nn2c(=S)[n-]nc2C(F)(F)F)cc1 ZINC000004293643 371847651 /nfs/dbraw/zinc/84/76/51/371847651.db2.gz CBDSEJYDEMLGSQ-WCSRMQSCSA-N -1 0 290.245 2.607 50 30 CFEARM Cc1[n-]n2c(nc(C)c(Cc3ccccc3)c2=O)c1C#N ZINC000005730195 371885136 /nfs/dbraw/zinc/88/51/36/371885136.db2.gz IROKBJYKSAYTQQ-UHFFFAOYSA-N -1 0 278.315 2.514 50 30 CFEARM CCC(CC)(CC(=O)Nc1ccc(C#N)cc1)C(=O)[O-] ZINC000011261346 371918203 /nfs/dbraw/zinc/91/82/03/371918203.db2.gz JVPVDOLWWXSZIU-UHFFFAOYSA-N -1 0 274.320 2.778 50 30 CFEARM C[C@H]1CCCC(=CNc2ccc(C(=O)[O-])c(O)c2)C1=O ZINC000013751691 372047963 /nfs/dbraw/zinc/04/79/63/372047963.db2.gz HYLACMFUAOMQJL-WKMLFNHBSA-N -1 0 275.304 2.775 50 30 CFEARM CCc1ccccc1[N-]S(=O)(=O)c1ccccc1C#N ZINC000016095617 372099738 /nfs/dbraw/zinc/09/97/38/372099738.db2.gz HWWADEJJDBSWLL-UHFFFAOYSA-N -1 0 286.356 2.921 50 30 CFEARM N#Cc1ccccc1OCc1cccc(C(=O)[O-])c1 ZINC000019512750 372171211 /nfs/dbraw/zinc/17/12/11/372171211.db2.gz AWUHBXMUGLGASF-UHFFFAOYSA-N -1 0 253.257 2.835 50 30 CFEARM CCOC(=O)c1sc(-c2ccc([O-])c(C#N)c2)nc1C ZINC000066326003 373925340 /nfs/dbraw/zinc/92/53/40/373925340.db2.gz WTMZFYPEMMFHPR-UHFFFAOYSA-N -1 0 288.328 2.873 50 30 CFEARM C=CCCC(=O)[N-]S(=O)(=O)c1cccc2cnccc21 ZINC000079102019 374594926 /nfs/dbraw/zinc/59/49/26/374594926.db2.gz RDPMMDLXWVEYTQ-UHFFFAOYSA-N -1 0 290.344 2.846 50 30 CFEARM Cc1c(C([O-])=C(C#N)c2ccc(F)cn2)cccc1[N+](=O)[O-] ZINC000080437265 374655011 /nfs/dbraw/zinc/65/50/11/374655011.db2.gz XTHWILICXLQXOG-GFCCVEGCSA-N -1 0 299.261 2.927 50 30 CFEARM Cn1nc(C(C)(C)C)c2c1-c1ccccc1/C2=N\[O-] ZINC000100943531 375630944 /nfs/dbraw/zinc/63/09/44/375630944.db2.gz XJNPPLWBQMHBKQ-SFQUDFHCSA-N -1 0 255.321 2.925 50 30 CFEARM CCCCC(=O)[N-]S(=O)(=O)Cc1ccccc1C#N ZINC000048505035 412907635 /nfs/dbraw/zinc/90/76/35/412907635.db2.gz YWPKIDXAAJTGSJ-UHFFFAOYSA-N -1 0 280.349 2.535 50 30 CFEARM O=C([N-]S(=O)(=O)Cc1ccccc1)c1ccccc1F ZINC000048519347 412908525 /nfs/dbraw/zinc/90/85/25/412908525.db2.gz AZWQQEQIXKVCGJ-UHFFFAOYSA-N -1 0 293.319 2.660 50 30 CFEARM O=C1C(=N[O-])c2ccccc2N1CCCOc1ccccc1 ZINC000254875595 383472229 /nfs/dbraw/zinc/47/22/29/383472229.db2.gz YKTIESWOVWAEOS-UHFFFAOYSA-N -1 0 296.326 2.681 50 30 CFEARM Cc1cc(C=NO)c(C)n1-c1ccc(C(=O)[O-])cc1 ZINC000239025323 393797026 /nfs/dbraw/zinc/79/70/26/393797026.db2.gz BKHHNPNAPKPXFB-UHFFFAOYSA-N -1 0 258.277 2.600 50 30 CFEARM CCCC[C@@H](CC)CC(=O)Nc1nc(C#N)c(C#N)[n-]1 ZINC000096409654 393822588 /nfs/dbraw/zinc/82/25/88/393822588.db2.gz OPAZHDFNKKFOIU-SNVBAGLBSA-N -1 0 273.340 2.698 50 30 CFEARM Cc1ccc(C([O-])=C(C#N)C(=O)N2CCCCC2)cc1C ZINC000103502495 397595270 /nfs/dbraw/zinc/59/52/70/397595270.db2.gz XMIUAAKJSOEOJD-HNNXBMFYSA-N -1 0 284.359 2.638 50 30 CFEARM N#Cc1cccc(OCc2ccc(C(=O)[O-])cc2)c1 ZINC000002882807 169841387 /nfs/dbraw/zinc/84/13/87/169841387.db2.gz PUBVZPFXMHMAMC-UHFFFAOYSA-N -1 0 253.257 2.835 50 30 CFEARM O=C([O-])c1ccc(NN=Cc2ccc3c(c2)OCCO3)cc1 ZINC000005555650 170112716 /nfs/dbraw/zinc/11/27/16/170112716.db2.gz LNTBBIDMQSIVJG-LICLKQGHSA-N -1 0 298.298 2.602 50 30 CFEARM O=C(/C=C/c1ccncc1)c1cc([N+](=O)[O-])ccc1[O-] ZINC000032502573 171730262 /nfs/dbraw/zinc/73/02/62/171730262.db2.gz CYKRMTDSEINBNM-HNQUOIGGSA-N -1 0 270.244 2.592 50 30 CFEARM Cc1ccc(C(=O)[O-])c(Oc2ccc(CC#N)cc2)n1 ZINC000040457293 174267844 /nfs/dbraw/zinc/26/78/44/174267844.db2.gz SWEOCMXUPJXANI-UHFFFAOYSA-N -1 0 268.272 2.947 50 30 CFEARM CC(=NNc1ccccc1)/C(=N/[O-])C(=O)Nc1ccccc1 ZINC000040457324 174267971 /nfs/dbraw/zinc/26/79/71/174267971.db2.gz IQRAHLCXWWBGLE-SMLAIHFBSA-N -1 0 296.330 2.943 50 30 CFEARM CS(=O)(=O)[N-]C(=O)CCc1ccc(C(F)(F)F)cc1 ZINC000078657717 177367419 /nfs/dbraw/zinc/36/74/19/177367419.db2.gz ZGGUDIWMXWJCIU-UHFFFAOYSA-N -1 0 295.282 2.554 50 30 CFEARM C=CCn1c(=O)c2cc(Br)ccc2[n-]c1=S ZINC000000424969 275435215 /nfs/dbraw/zinc/43/52/15/275435215.db2.gz LYEDNGYQMWGSPN-UHFFFAOYSA-N -1 0 297.177 2.634 50 30 CFEARM CC1(C(=O)[O-])CCN(c2ccc(Cl)cc2C#N)CC1 ZINC000062843643 280867030 /nfs/dbraw/zinc/86/70/30/280867030.db2.gz QZCCRRUGFGJEHA-UHFFFAOYSA-N -1 0 278.739 2.903 50 30 CFEARM COc1cc(OC)cc(-c2nc(C)c(C(=O)[O-])cc2C#N)c1 ZINC000216159182 295008969 /nfs/dbraw/zinc/00/89/69/295008969.db2.gz NDGDPPYBZMXNJP-UHFFFAOYSA-N -1 0 298.298 2.644 50 30 CFEARM N#CC1(C(=O)Nc2ccc(C(=O)[O-])cc2F)CCCC1 ZINC000263187224 330048075 /nfs/dbraw/zinc/04/80/75/330048075.db2.gz XGHBEWACMFVMQI-UHFFFAOYSA-N -1 0 276.267 2.546 50 30 CFEARM COCc1cccc(/C=C/c2nc(C(=O)[O-])ccc2C#N)c1 ZINC000172817298 523027296 /nfs/dbraw/zinc/02/72/96/523027296.db2.gz MMERAURZBLMERZ-FNORWQNLSA-N -1 0 294.310 2.968 50 30 CFEARM Cc1ccc(S(=O)(=O)[N-]C(=O)CC[C@H]2CCCO2)cc1 ZINC000048422883 525484447 /nfs/dbraw/zinc/48/44/47/525484447.db2.gz AAVJRESEDNGHAD-GFCCVEGCSA-N -1 0 297.376 2.599 50 30 CFEARM CC(C)C(=O)OCC/N=C/c1cccc(Cl)c1[O-] ZINC000001803211 527550774 /nfs/dbraw/zinc/55/07/74/527550774.db2.gz BSACLKVEOFLXJK-OVCLIPMQSA-N -1 0 269.728 2.664 50 30 CFEARM O=C1c2ccccc2OC/C1=C/c1ccc([O-])c([N+](=O)[O-])c1 ZINC000096767417 650998735 /nfs/dbraw/zinc/99/87/35/650998735.db2.gz USOVCFQFKSDYBC-XFFZJAGNSA-N -1 0 297.266 2.959 50 30 CFEARM CCCCCCCCNC(=O)c1csc(C(=O)[O-])n1 ZINC000227273043 775216634 /nfs/dbraw/zinc/21/66/34/775216634.db2.gz NSOCNZKZOZYTMB-UHFFFAOYSA-N -1 0 284.381 2.932 50 30 CFEARM C/C(CC(C)(C)O)=N/N=c1/[n-]nc(Cl)c2ccccc21 ZINC000009028103 346225423 /nfs/dbraw/zinc/22/54/23/346225423.db2.gz HJGOTMPOXZVUMZ-SXGWCWSVSA-N -1 0 292.770 2.654 50 30 CFEARM N#CC(C(=O)N1CCCCC1)=C([O-])c1ccc(Cl)cc1 ZINC000103502395 185846606 /nfs/dbraw/zinc/84/66/06/185846606.db2.gz KPAXMXDUTQEXSY-CYBMUJFWSA-N -1 0 290.750 2.675 50 30 CFEARM O=C([O-])C(Cl)=C(Cl)C=NNc1ccccc1 ZINC000252629884 304023365 /nfs/dbraw/zinc/02/33/65/304023365.db2.gz UPOVJFRBUSNHPY-BQMSPQECSA-N -1 0 259.092 2.858 50 30 CFEARM O=C1c2ccccc2O/C1=C\c1cccc([O-])c1[N+](=O)[O-] ZINC000299738156 540984249 /nfs/dbraw/zinc/98/42/49/540984249.db2.gz CIEOFOLVGODUPC-JYRVWZFOSA-N -1 0 283.239 2.917 50 30 CFEARM N#Cc1cccc(/N=C/c2cc([N+](=O)[O-])ccc2[O-])c1 ZINC000000587461 371643137 /nfs/dbraw/zinc/64/31/37/371643137.db2.gz JHWIEAFZLFHCJM-CXUHLZMHSA-N -1 0 267.244 2.923 50 30 CFEARM CCc1c(C)sc(NC(=O)CCCC(=O)[O-])c1C#N ZINC000002738892 371749184 /nfs/dbraw/zinc/74/91/84/371749184.db2.gz IGAZWUSTMTTZGW-UHFFFAOYSA-N -1 0 280.349 2.684 50 30 CFEARM Cc1cc(F)ccc1[N-]S(=O)(=O)c1ccccc1C#N ZINC000003368676 371794882 /nfs/dbraw/zinc/79/48/82/371794882.db2.gz HNHRLFNBNQCRDD-UHFFFAOYSA-N -1 0 290.319 2.807 50 30 CFEARM Cc1ccc(C=NNc2nnc3c4ccccc4nc-3[n-]2)o1 ZINC000004610364 371868365 /nfs/dbraw/zinc/86/83/65/371868365.db2.gz CXIKREHSNLODMP-LZYBPNLTSA-N -1 0 292.302 2.854 50 30 CFEARM Cc1ccc(/C=C2/C(=O)c3ccc(C(=O)[O-])cc3C2=O)o1 ZINC000013113455 372014472 /nfs/dbraw/zinc/01/44/72/372014472.db2.gz HFBPGPCQLGTIFM-QPEQYQDCSA-N -1 0 282.251 2.749 50 30 CFEARM COc1cccc(NC(=O)C2=C([O-])CC(C)(C)CC2=O)c1 ZINC000026329858 372318649 /nfs/dbraw/zinc/31/86/49/372318649.db2.gz HJUMCXZHELWBCW-UHFFFAOYSA-N -1 0 289.331 2.835 50 30 CFEARM C=CC[C@@]1(C(=O)[O-])CCCN(C(=O)OC(C)(C)C)C1 ZINC000035571491 372549785 /nfs/dbraw/zinc/54/97/85/372549785.db2.gz JSILKJJKWZCJME-CQSZACIVSA-N -1 0 269.341 2.664 50 30 CFEARM CCOc1ccc(C([O-])=C(C#N)c2nc(C)cs2)cn1 ZINC000093242870 375200181 /nfs/dbraw/zinc/20/01/81/375200181.db2.gz RCRCITOOWAZLHM-NSHDSACASA-N -1 0 287.344 2.735 50 30 CFEARM Cc1cc(C#N)ccc1S(=O)(=O)[N-]c1ccsc1 ZINC000096435733 375486248 /nfs/dbraw/zinc/48/62/48/375486248.db2.gz OHXMNHLHFJIEAO-UHFFFAOYSA-N -1 0 278.358 2.729 50 30 CFEARM CC1(C)CC(=O)C(=C([O-])C=CNc2ccccc2)C(=O)C1 ZINC000100098430 375613587 /nfs/dbraw/zinc/61/35/87/375613587.db2.gz BHTVLCWBRJSFDG-HJWRWDBZSA-N -1 0 285.343 2.756 50 30 CFEARM COc1ccc(/C=C/C(=O)c2c([O-])cc(C)oc2=O)cc1 ZINC000100279408 375618347 /nfs/dbraw/zinc/61/83/47/375618347.db2.gz PRQJIOZRFLEGHG-VMPITWQZSA-N -1 0 286.283 2.559 50 30 CFEARM O=[N+]([O-])c1ccc(/N=C/c2ccccc2O)c([O-])c1 ZINC000100456784 375622273 /nfs/dbraw/zinc/62/22/73/375622273.db2.gz XIAUVVVPBGQLFT-RIYZIHGNSA-N -1 0 258.233 2.757 50 30 CFEARM O=C([O-])c1ccc(NC=CC(=O)c2ccccc2)cc1O ZINC000000489434 169654785 /nfs/dbraw/zinc/65/47/85/169654785.db2.gz MSFFPBOSAHNARW-CMDGGOBGSA-N -1 0 283.283 2.899 50 30 CFEARM Cc1cc(N=Cc2cc(C)cc([N+](=O)[O-])c2[O-])no1 ZINC000252602783 383421803 /nfs/dbraw/zinc/42/18/03/383421803.db2.gz FLNKSSARCCHIEP-UHFFFAOYSA-N -1 0 261.237 2.656 50 30 CFEARM O=C([O-])c1ccc(NN=C2C(=O)Nc3ccc(F)cc32)cc1 ZINC000007890751 304245848 /nfs/dbraw/zinc/24/58/48/304245848.db2.gz OGPCJLUYVBBOKA-UHFFFAOYSA-N -1 0 299.261 2.942 50 30 CFEARM Oc1ccccc1C=Nn1c(=S)[n-]nc1-c1ccco1 ZINC000001245565 169693047 /nfs/dbraw/zinc/69/30/47/169693047.db2.gz UTSINLBKLUUSFO-RIYZIHGNSA-N -1 0 286.316 2.788 50 30 CFEARM C[C@@H]1CCc2c(C#N)c(NC(=O)c3cnccn3)sc2C1 ZINC000000133292 393446074 /nfs/dbraw/zinc/44/60/74/393446074.db2.gz JOKPNMJSMLTNHF-SECBINFHSA-N -1 0 298.371 2.787 50 30 CFEARM O=C(Cc1cccs1)[N-]S(=O)(=O)c1ccccc1 ZINC000046708495 397581967 /nfs/dbraw/zinc/58/19/67/397581967.db2.gz RAXZNQDPDFPEKZ-UHFFFAOYSA-N -1 0 281.358 2.636 50 30 CFEARM COc1ccc(C(=O)C(C#N)=C([O-])c2cccs2)cc1 ZINC000103259727 397594960 /nfs/dbraw/zinc/59/49/60/397594960.db2.gz WFIFDEJAFQXXOP-LBPRGKRZSA-N -1 0 285.324 2.962 50 30 CFEARM O=[N+]([O-])c1ccc(/C=N/c2cc([N+](=O)[O-])ccc2[O-])cc1 ZINC000003153934 169861020 /nfs/dbraw/zinc/86/10/20/169861020.db2.gz UXHXTWHGHTYXCL-RIYZIHGNSA-N -1 0 287.231 2.959 50 30 CFEARM CCc1n[n-]c(=S)n1N=Cc1cc(Cl)ccc1O ZINC000006519859 170208776 /nfs/dbraw/zinc/20/87/76/170208776.db2.gz NEOAOSQNNJQWIX-AWNIVKPZSA-N -1 0 282.756 2.744 50 30 CFEARM Cc1ccc(S(=O)(=O)[N-]c2ccc(C#N)cc2)s1 ZINC000009378612 170375263 /nfs/dbraw/zinc/37/52/63/170375263.db2.gz XJDPFVQSQSQOCT-UHFFFAOYSA-N -1 0 278.358 2.729 50 30 CFEARM C#Cc1cccc([N-]S(=O)(=O)c2ccc(F)cc2F)c1 ZINC000022475053 171388883 /nfs/dbraw/zinc/38/88/83/171388883.db2.gz INMSQOHMDCYUPL-UHFFFAOYSA-N -1 0 293.294 2.747 50 30 CFEARM C#CC(CC)(CC)NC(=O)[C@H]1CC(C)=C(C)C[C@H]1C(=O)[O-] ZINC000006699020 277669138 /nfs/dbraw/zinc/66/91/38/277669138.db2.gz RJFHPWBXNBLSSA-UONOGXRCSA-N -1 0 291.391 2.742 50 30 CFEARM C=CCn1c(=O)c2c3c(sc2[n-]c1=S)CCC3 ZINC000000349460 277892733 /nfs/dbraw/zinc/89/27/33/277892733.db2.gz SRKGQOMPUYHFAP-UHFFFAOYSA-N -1 0 264.375 2.795 50 30 CFEARM N#Cc1ccc(-c2nc3cc(Cl)ccc3c(=O)n2[O-])cc1 ZINC000001401802 303186919 /nfs/dbraw/zinc/18/69/19/303186919.db2.gz NHTYPVKPJGJBHA-UHFFFAOYSA-N -1 0 297.701 2.826 50 30 CFEARM O=C(/C=N/[O-])Nc1ccc(Cl)cc1C(F)(F)F ZINC000101437996 303530059 /nfs/dbraw/zinc/53/00/59/303530059.db2.gz ORGCKEONBXSGNI-LNKIKWGQSA-N -1 0 266.606 2.757 50 30 CFEARM [O-]N=C(Cc1nccn1C(F)F)c1ccccc1 ZINC000606346474 351262702 /nfs/dbraw/zinc/26/27/02/351262702.db2.gz BCMWJZWLYLDLMK-UHFFFAOYSA-N -1 0 251.236 2.699 50 30 CFEARM COc1ccc(-c2nc(C)c(C(=O)[O-])cc2C#N)c(OC)c1 ZINC000215185097 189692253 /nfs/dbraw/zinc/69/22/53/189692253.db2.gz QUHGGSKXIPJOCV-UHFFFAOYSA-N -1 0 298.298 2.644 50 30 CFEARM COC(C/N=C/c1cc(Cl)cc(Cl)c1[O-])OC ZINC000000166581 371546302 /nfs/dbraw/zinc/54/63/02/371546302.db2.gz LESFBWKGPSGWHI-LHHJGKSTSA-N -1 0 278.135 2.737 50 30 CFEARM C=C1C[C@@H](C)O[C@H](c2ccccc2OCC(=O)[O-])C1 ZINC000002097819 371715417 /nfs/dbraw/zinc/71/54/17/371715417.db2.gz AIRCXKPETFMLRX-RISCZKNCSA-N -1 0 262.305 2.946 50 30 CFEARM C=CCn1c(=O)c2c(C)c(C)sc2[n-]c1=S ZINC000002315048 371721317 /nfs/dbraw/zinc/72/13/17/371721317.db2.gz UIDZXXIBHNLIGD-UHFFFAOYSA-N -1 0 252.364 2.923 50 30 CFEARM O=C([O-])CON=C1c2ccccc2-c2ccccc21 ZINC000006509238 371891254 /nfs/dbraw/zinc/89/12/54/371891254.db2.gz PLACMAVVPYGZGF-UHFFFAOYSA-N -1 0 253.257 2.521 50 30 in-vitro CFEARM CCC[C@@](C)(Sc1nc(C)ccc1C#N)C(=O)[O-] ZINC000012419260 371963105 /nfs/dbraw/zinc/96/31/05/371963105.db2.gz JFYKILGURBFFIK-CYBMUJFWSA-N -1 0 264.350 2.997 50 30 CFEARM C#Cc1cccc([N-]S(=O)(=O)c2cccs2)c1 ZINC000012768632 371985520 /nfs/dbraw/zinc/98/55/20/371985520.db2.gz STXPGXPOLZROAR-UHFFFAOYSA-N -1 0 263.343 2.530 50 30 CFEARM O=c1[n-]c(NN=C[C@H]2CC=CCC2)nnc1-c1ccccc1 ZINC000012341101 371952343 /nfs/dbraw/zinc/95/23/43/371952343.db2.gz SZOUZNXURNABKM-OOIIIRTPSA-N -1 0 295.346 2.586 50 30 CFEARM O=C1c2ccccc2C(=O)C(c2cccc([N+](=O)[O-])c2)=C1[O-] ZINC000013110466 372015149 /nfs/dbraw/zinc/01/51/49/372015149.db2.gz NKTVDNQYNHDVFI-UHFFFAOYSA-N -1 0 295.250 2.943 50 30 CFEARM O=C([O-])c1ccccc1CN=Nc1nncc2ccccc21 ZINC000019322932 372155837 /nfs/dbraw/zinc/15/58/37/372155837.db2.gz JDGPNNXHCLVJHE-VCHYOVAHSA-N -1 0 292.298 2.774 50 30 CFEARM O=[N+]([O-])c1ccc([O-])c(/C=N/Cc2ccccc2)c1 ZINC000019369690 372158272 /nfs/dbraw/zinc/15/82/72/372158272.db2.gz STZBQLAYJVTDNW-XNTDXEJSSA-N -1 0 256.261 2.920 50 30 CFEARM CN(C)c1ccc(C=[NH+][N-]c2ccc(C(=O)[O-])cc2)cc1 ZINC000031792035 372419152 /nfs/dbraw/zinc/41/91/52/372419152.db2.gz DTWNUYXSPNCMOJ-BOPFTXTBSA-N -1 0 283.331 2.897 50 30 CFEARM O=C([O-])[C@@H](Cc1ccccc1)/N=C/c1ccccc1O ZINC000033368659 372492178 /nfs/dbraw/zinc/49/21/78/372492178.db2.gz SPDLZINLBDKUKZ-SWEABUAFSA-N -1 0 269.300 2.507 50 30 CFEARM CCC(CC)S(=O)(=O)[N-]C(=O)[C@@H]1CC=CCC1 ZINC000079102224 374597165 /nfs/dbraw/zinc/59/71/65/374597165.db2.gz OZQWKHKTSCYLAP-SNVBAGLBSA-N -1 0 259.371 2.818 50 30 CFEARM O=CC(N=Nc1ccccc1)=C([O-])c1ccccc1 ZINC000100438984 375622117 /nfs/dbraw/zinc/62/21/17/375622117.db2.gz SVUMFQTYYCYKAT-SAPNQHFASA-N -1 0 252.273 2.536 50 30 CFEARM O=C(C=C([O-])c1ccc([N+](=O)[O-])cc1)C(F)(F)F ZINC000100879579 375629520 /nfs/dbraw/zinc/62/95/20/375629520.db2.gz WRARGKXNXDIYCL-WEVVVXLNSA-N -1 0 261.155 2.782 50 30 CFEARM CCCCCCCCCCNC(=O)/C=C\C(=O)[O-] ZINC000100921111 375631027 /nfs/dbraw/zinc/63/10/27/375631027.db2.gz PSNAHWRZQOSIQE-KHPPLWFESA-N -1 0 255.358 2.884 50 30 CFEARM O=c1c(C=N[O-])c(Sc2ccccc2)nc2ccccn12 ZINC000254441267 383468117 /nfs/dbraw/zinc/46/81/17/383468117.db2.gz KLHHRUHYHCDARW-UHFFFAOYSA-N -1 0 297.339 2.654 50 30 CFEARM O=[N+]([O-])c1ccc(N=Cc2cccc([N+](=O)[O-])c2[O-])cc1 ZINC000252604157 383421739 /nfs/dbraw/zinc/42/17/39/383421739.db2.gz FXMDETNQUFEBSY-UHFFFAOYSA-N -1 0 287.231 2.959 50 30 CFEARM CC[C@@H](C)Oc1ccccc1C=CC(=O)[N-]S(C)(=O)=O ZINC000096404473 393821564 /nfs/dbraw/zinc/82/15/64/393821564.db2.gz IHFBMAFTUNNBQS-DWOQACPDSA-N -1 0 297.376 2.793 50 30 CFEARM Cc1ccccc1[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)CC1CC1 ZINC000096420377 393828568 /nfs/dbraw/zinc/82/85/68/393828568.db2.gz JSGDUJGCROCVOX-KBPBESRZSA-N -1 0 293.388 2.795 50 30 CFEARM O=C([O-])c1cc(/N=C/c2cccc([N+](=O)[O-])c2)ccc1O ZINC000003154011 169861087 /nfs/dbraw/zinc/86/10/87/169861087.db2.gz OCRMLXPYRWVUNR-OVCLIPMQSA-N -1 0 286.243 2.749 50 30 CFEARM C=C(C)COc1ccc2c(C)c(CC(=O)[O-])c(=O)oc2c1 ZINC000006645445 170222027 /nfs/dbraw/zinc/22/20/27/170222027.db2.gz SGOMJVLXOVSUJC-UHFFFAOYSA-N -1 0 288.299 2.683 50 30 CFEARM Cc1ccc(-c2nn(CCC#N)cc2/C=C\C(=O)[O-])cc1 ZINC000006711922 170231395 /nfs/dbraw/zinc/23/13/95/170231395.db2.gz NAZMHZNZTLOWII-FPLPWBNLSA-N -1 0 281.315 2.870 50 30 CFEARM C=CCN1C(=O)[N-]C(=O)C(=Cc2c[nH]c3ccccc23)C1=O ZINC000009046208 170362255 /nfs/dbraw/zinc/36/22/55/170362255.db2.gz WEBZBTROZLJPQN-WQLSENKSSA-N -1 0 295.298 2.656 50 30 CFEARM COc1ccc(NC(=O)/C(=N/[O-])c2ccccc2)cc1 ZINC000038175644 174136038 /nfs/dbraw/zinc/13/60/38/174136038.db2.gz POGXTNBFPYYGKQ-SAPNQHFASA-N -1 0 270.288 2.512 50 30 CFEARM Cc1cc(NC(=O)C2(C#N)CCCC2)ccc1C(=O)[O-] ZINC000044767467 301346201 /nfs/dbraw/zinc/34/62/01/301346201.db2.gz XAUVRHSOSTUXAK-UHFFFAOYSA-N -1 0 272.304 2.716 50 30 CFEARM C=C(C(=O)[O-])[C@@H]1CC[C@@]2(C)CCC[C@](C)(O)[C@H]2C1 ZINC000005529951 517315205 /nfs/dbraw/zinc/31/52/05/517315205.db2.gz FXKCXGBBUBCRPU-OSRDXIQISA-N -1 0 252.354 2.985 50 30 CFEARM CC(C)CS(=O)(=O)[N-]C(=O)c1ccc2ccccc2n1 ZINC000069950604 519766461 /nfs/dbraw/zinc/76/64/61/519766461.db2.gz CUNGSJXONZVKNX-UHFFFAOYSA-N -1 0 292.360 2.525 50 30 CFEARM COc1cccc(C=NNc2ccc(C(=O)[O-])cc2)c1 ZINC000254671410 618409217 /nfs/dbraw/zinc/40/92/17/618409217.db2.gz TZWLQSVMWOIRBB-UHFFFAOYSA-N -1 0 270.288 2.839 50 30 CFEARM Cc1ccc(C=CC([O-])=C2C(=O)C=C(C)OC2=O)c(C)c1 ZINC000102500366 618837181 /nfs/dbraw/zinc/83/71/81/618837181.db2.gz KOVDDKZXZITNQO-FYCOFBDGSA-N -1 0 284.311 2.532 50 30 CFEARM Cc1cc(S(=O)(=O)[N-]C(=O)Cc2cccs2)c(C)o1 ZINC000097035233 230386483 /nfs/dbraw/zinc/38/64/83/230386483.db2.gz ZWAIMJZSIVWNSQ-UHFFFAOYSA-N -1 0 299.373 2.846 50 30 CFEARM N#Cc1c(N)[nH]c2nc(=S)[n-]c(=O)c-2c1-c1ccccc1 ZINC000006025706 346213269 /nfs/dbraw/zinc/21/32/69/346213269.db2.gz ZMODJCUVVCXZRR-UHFFFAOYSA-N -1 0 295.327 2.514 50 30 CFEARM N#Cc1c(F)cccc1NC(=O)c1ccccc1C(=O)[O-] ZINC000000156329 371545034 /nfs/dbraw/zinc/54/50/34/371545034.db2.gz RPYHAQLCTWPHNY-UHFFFAOYSA-N -1 0 284.246 2.648 50 30 CFEARM Cc1ccsc1C=Nn1c(=S)[n-]nc1C(F)F ZINC000002789455 371754704 /nfs/dbraw/zinc/75/47/04/371754704.db2.gz JGKSXSGRPSWKBC-UUILKARUSA-N -1 0 274.321 2.757 50 30 CFEARM Cc1cc([O-])c(C=NNc2ccc(Cl)cc2)c(=O)o1 ZINC000004084689 371830165 /nfs/dbraw/zinc/83/01/65/371830165.db2.gz WESUYTAMNDDMTJ-VIZOYTHASA-N -1 0 278.695 2.753 50 30 CFEARM Cc1ccc(-c2nn(CCC#N)cc2C(=O)[O-])cc1C ZINC000003410584 371798653 /nfs/dbraw/zinc/79/86/53/371798653.db2.gz KROXHSATNMOIDD-UHFFFAOYSA-N -1 0 269.304 2.779 50 30 CFEARM Cc1cc([O-])c(C(=O)/C=C/c2ccsc2)c(=O)o1 ZINC000003996152 371826878 /nfs/dbraw/zinc/82/68/78/371826878.db2.gz WCHZFRRSENZTEO-NSCUHMNNSA-N -1 0 262.286 2.611 50 30 CFEARM CCOC(=O)/C(=N\[O-])C1=NC(C)(C)[C@@H](C)c2ccccc21 ZINC000005042485 371878418 /nfs/dbraw/zinc/87/84/18/371878418.db2.gz YJSXMFQDZMQNLO-JPCVJQKGSA-N -1 0 288.347 2.765 50 30 CFEARM N#Cc1ccccc1COc1ccc(C(=O)[O-])cc1 ZINC000013413918 372026099 /nfs/dbraw/zinc/02/60/99/372026099.db2.gz XKECNJPQFMMODS-UHFFFAOYSA-N -1 0 253.257 2.835 50 30 CFEARM C=CCSc1nc(-c2ccco2)c(C#N)c(=O)[n-]1 ZINC000014076135 372058891 /nfs/dbraw/zinc/05/88/91/372058891.db2.gz NDPBQGDSWFVGDQ-UHFFFAOYSA-N -1 0 259.290 2.592 50 30 CFEARM CCc1nc(SCc2ccc(F)cc2)[n-]c(=O)c1C#N ZINC000015989612 372096444 /nfs/dbraw/zinc/09/64/44/372096444.db2.gz IIUPFRTWPLSMHK-UHFFFAOYSA-N -1 0 289.335 2.635 50 30 CFEARM O=C(/C=C/c1ccc([O-])c([N+](=O)[O-])c1)c1cccnc1 ZINC000016406352 372104203 /nfs/dbraw/zinc/10/42/03/372104203.db2.gz MSHJVLRRXIAISK-HWKANZROSA-N -1 0 270.244 2.592 50 30 CFEARM COc1ccc(/C=C/c2nc(C(=O)[O-])ccc2C#N)cc1O ZINC000031732826 372417733 /nfs/dbraw/zinc/41/77/33/372417733.db2.gz XBMWBMQOBJRTBL-GORDUTHDSA-N -1 0 296.282 2.536 50 30 CFEARM N#Cc1ccc2[nH]c(-c3ccc(C(=O)[O-])cc3)nc2c1 ZINC000033559259 372496840 /nfs/dbraw/zinc/49/68/40/372496840.db2.gz VPPPUXXDHZUJRJ-UHFFFAOYSA-N -1 0 263.256 2.800 50 30 CFEARM Cc1nn(C)c(C)c1C(=O)/C=C/c1ccc(C(=O)[O-])cc1 ZINC000064926301 373838700 /nfs/dbraw/zinc/83/87/00/373838700.db2.gz OMLVRNRIMIYMPR-RMKNXTFCSA-N -1 0 284.315 2.631 50 30 CFEARM COc1cccc(N=Cc2c([O-])c3ccccc3oc2=O)c1 ZINC000100642430 375626026 /nfs/dbraw/zinc/62/60/26/375626026.db2.gz MYGAMBRYWGIKDK-UVTDQMKNSA-N -1 0 295.294 2.793 50 30 CFEARM Cc1[n-]n(-c2ccccc2)c(=O)c1N=Nc1ccccc1O ZINC000100005586 375612113 /nfs/dbraw/zinc/61/21/13/375612113.db2.gz ISARRSHHZPBZFI-OBGWFSINSA-N -1 0 294.314 2.583 50 30 CFEARM O=C([N-]S(=O)(=O)Cc1ccccc1)c1cccc(F)c1 ZINC000048519359 412906855 /nfs/dbraw/zinc/90/68/55/412906855.db2.gz RVRKTCQGFGKIMT-UHFFFAOYSA-N -1 0 293.319 2.660 50 30 CFEARM C#C[C@@H](OC(=O)c1ccccc1C(=O)[O-])c1ccccc1 ZINC000000294603 169599914 /nfs/dbraw/zinc/59/99/14/169599914.db2.gz SKZLSPRPOSFZKP-OAHLLOKOSA-N -1 0 280.279 2.916 50 30 CFEARM CC(C)(C)c1[n-]n(CC[C@H]2CCCO2)c(=O)c1CCC#N ZINC000189316177 382590184 /nfs/dbraw/zinc/59/01/84/382590184.db2.gz GYLAMRDSMWUMJW-GFCCVEGCSA-N -1 0 291.395 2.911 50 30 CFEARM O=c1c2ccccc2[n-]c(=S)n1N=Cc1ccccc1 ZINC000010274582 285210583 /nfs/dbraw/zinc/21/05/83/285210583.db2.gz SQGNWJILSDYAFI-MHWRWJLKSA-N -1 0 281.340 2.941 50 30 CFEARM CC1=C(C#N)C(=O)[N-]C(=O)C1=NNc1ccc([N+](=O)[O-])cc1 ZINC000100208638 393843440 /nfs/dbraw/zinc/84/34/40/393843440.db2.gz APFKKSPYWXGABB-WUKNDPDISA-N -1 0 299.246 2.584 50 30 CFEARM O=[N+]([O-])c1ccc([O-])c(/N=C/c2ccccc2[N+](=O)[O-])c1 ZINC000059457274 542965426 /nfs/dbraw/zinc/96/54/26/542965426.db2.gz 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170128814 /nfs/dbraw/zinc/12/88/14/170128814.db2.gz SUWONXGYGVZOOB-NTUHNPAUSA-N -1 0 250.302 2.524 50 30 CFEARM Cc1cc(=O)[n-]c(SCC(=O)c2ccccc2)c1C#N ZINC000008681762 170345092 /nfs/dbraw/zinc/34/50/92/170345092.db2.gz GQWVQZNEVACPKC-UHFFFAOYSA-N -1 0 284.340 2.942 50 30 CFEARM C=C(C)CSc1nc(-c2ccco2)c(C#N)c(=O)[n-]1 ZINC000021660130 171318586 /nfs/dbraw/zinc/31/85/86/171318586.db2.gz NCWKOCUYNCSEOB-UHFFFAOYSA-N -1 0 273.317 2.570 50 30 CFEARM O=[N+]([O-])c1cc(C=NNc2nc3ccccc3[nH]2)ccc1[O-] ZINC000035391966 172177313 /nfs/dbraw/zinc/17/73/13/172177313.db2.gz ZWIOFXDTZIYXGN-OVCLIPMQSA-N -1 0 297.274 2.623 50 30 CFEARM C=C(C(=O)[O-])[C@@H]1CC[C@@]2(C)CCC[C@](C)(O)[C@@H]2C1 ZINC000004104785 277762504 /nfs/dbraw/zinc/76/25/04/277762504.db2.gz FXKCXGBBUBCRPU-GBOPCIDUSA-N -1 0 252.354 2.985 50 30 biogenic,in-vitro CFEARM C=CCn1c(=O)c2ccc(Cl)cc2[n-]c1=S ZINC000100208021 277892705 /nfs/dbraw/zinc/89/27/05/277892705.db2.gz PEBBWSPQZDQLDA-UHFFFAOYSA-N -1 0 252.726 2.898 50 30 CFEARM 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0 261.321 2.954 50 30 CFEARM O=C(C[C@@H]1C=CCC1)[N-]S(=O)(=O)c1cccc(F)c1 ZINC000078949010 347281065 /nfs/dbraw/zinc/28/10/65/347281065.db2.gz HNVBGMWNUOHYQH-SNVBAGLBSA-N -1 0 283.324 2.827 50 30 CFEARM Cc1ccc(C([O-])=CC(=O)C(=O)Nc2nccs2)cc1 ZINC000100838691 347714093 /nfs/dbraw/zinc/71/40/93/347714093.db2.gz UDYPYPBKIULXMV-WQLSENKSSA-N -1 0 288.328 2.715 50 30 CFEARM CC(C)C[C@@H](C#N)NC(=O)c1ccc2[n-]c(=S)oc2c1 ZINC000170632312 348058566 /nfs/dbraw/zinc/05/85/66/348058566.db2.gz MNUGALKUEHKOPJ-JTQLQIEISA-N -1 0 289.360 2.785 50 30 CFEARM Cc1cc(NC(=O)C(=O)C=C([O-])c2ccc(C)cc2)no1 ZINC000108423833 186216717 /nfs/dbraw/zinc/21/67/17/186216717.db2.gz HAOXFAOFCDGUSK-JYRVWZFOSA-N -1 0 286.287 2.555 50 30 CFEARM COc1cc(/C=N/[O-])ccc1Oc1ccc([N+](=O)[O-])cn1 ZINC000000177829 371551921 /nfs/dbraw/zinc/55/19/21/371551921.db2.gz VXAFGQZAGKZJEH-VIZOYTHASA-N -1 0 289.247 2.599 50 30 CFEARM COc1cc(C#CC(=O)[O-])ccc1OCc1ccccc1 ZINC000000393012 371603935 /nfs/dbraw/zinc/60/39/35/371603935.db2.gz 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N#Cc1ccccc1N=Cc1cc([N+](=O)[O-])ccc1[O-] ZINC000252462075 348296323 /nfs/dbraw/zinc/29/63/23/348296323.db2.gz PNZXVFDVDMCCEB-UHFFFAOYSA-N -1 0 267.244 2.923 50 30 CFEARM C=CC[C@]1(C(=O)[O-])CCCN(C(=O)c2ccc(Cl)o2)C1 ZINC000091690900 180227259 /nfs/dbraw/zinc/22/72/59/180227259.db2.gz PGSAQOLAODSRFH-AWEZNQCLSA-N -1 0 297.738 2.816 50 30 CFEARM O=C1c2ccccc2C(=O)C1=Cc1ccc([O-])c([N+](=O)[O-])c1 ZINC000000115992 371534212 /nfs/dbraw/zinc/53/42/12/371534212.db2.gz DNIHIVDMRMUGIG-UHFFFAOYSA-N -1 0 295.250 2.763 50 30 CFEARM CC1(C)CC(=O)C(=N[N-]c2c(F)cccc2F)C(=O)C1 ZINC000000138652 371540457 /nfs/dbraw/zinc/54/04/57/371540457.db2.gz ABMIAXTYMGCYHE-UHFFFAOYSA-N -1 0 280.274 2.691 50 30 CFEARM O=C([O-])CCCc1cc2c(s1)CCC/C2=N\O ZINC000000192538 371554718 /nfs/dbraw/zinc/55/47/18/371554718.db2.gz DXPDNODWSMXOJS-JLHYYAGUSA-N -1 0 253.323 2.670 50 30 CFEARM CC1=C(SCCC(=O)[O-])C(=O)c2ccccc2C1=O ZINC000002562310 371738481 /nfs/dbraw/zinc/73/84/81/371738481.db2.gz YQPMAEULEMJCMG-UHFFFAOYSA-N -1 0 276.313 2.548 50 30 CFEARM Cc1cc(=O)[n-]c(N=NC(CC(C)C)CC(C)C)n1 ZINC000012600726 371978192 /nfs/dbraw/zinc/97/81/92/371978192.db2.gz QEUZYIOHMKQOBD-UHFFFAOYSA-N -1 0 264.373 2.938 50 30 CFEARM O=c1[n-]c(NN=C[C@@H]2CC=CCC2)nnc1-c1ccccc1 ZINC000012341103 371952965 /nfs/dbraw/zinc/95/29/65/371952965.db2.gz SZOUZNXURNABKM-PBSOMRJOSA-N -1 0 295.346 2.586 50 30 CFEARM N#Cc1ccc(COc2ccc(CC(=O)[O-])cc2)c(F)c1 ZINC000013421682 372026842 /nfs/dbraw/zinc/02/68/42/372026842.db2.gz IVBNNDFDXLOYBB-UHFFFAOYSA-N -1 0 285.274 2.903 50 30 CFEARM CC(=CN=Nc1ncc(C)c(=O)[n-]1)Cc1ccccc1 ZINC000013543933 372032027 /nfs/dbraw/zinc/03/20/27/372032027.db2.gz NTKFSKJLPBZDBC-LQLUBKQVSA-N -1 0 268.320 2.580 50 30 CFEARM C=C(C)CSc1nnc(-c2ccccc2)c(=O)[n-]1 ZINC000016621987 372115079 /nfs/dbraw/zinc/11/50/79/372115079.db2.gz YOXWEIKZJPVZCC-UHFFFAOYSA-N -1 0 259.334 2.912 50 30 CFEARM O=C(C/C(=N/[O-])C(F)(F)C(F)F)c1ccccc1O ZINC000018101577 372138770 /nfs/dbraw/zinc/13/87/70/372138770.db2.gz IFWZTVMWSVYORW-SXGWCWSVSA-N 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LDIXITZOUYHLKY-AATRIKPKSA-N -1 0 274.247 2.689 50 30 CFEARM C=C(C)CSc1nc(-c2ccccc2)c(C#N)c(=O)[n-]1 ZINC000005238200 170078370 /nfs/dbraw/zinc/07/83/70/170078370.db2.gz ZVCPILBBKZDDQV-UHFFFAOYSA-N -1 0 283.356 2.977 50 30 CFEARM Cc1ccc2[nH]c(=O)c(/C=N/c3ccccn3)c([O-])c2c1 ZINC000005687261 170128952 /nfs/dbraw/zinc/12/89/52/170128952.db2.gz POLDPIXLDMZFNH-GIJQJNRQSA-N -1 0 279.299 2.688 50 30 CFEARM CC[C@@H](Oc1ccccc1C(C)C)C(=O)[N-]S(C)(=O)=O ZINC000078602917 177358897 /nfs/dbraw/zinc/35/88/97/177358897.db2.gz GWJZTXSMJXPYCK-GFCCVEGCSA-N -1 0 299.392 2.884 50 30 CFEARM Cc1ccc(OCC[N+]2c3ccccc3C(=N[O-])C2=O)cc1 ZINC000343516882 224783241 /nfs/dbraw/zinc/78/32/41/224783241.db2.gz HZHLVDDIUGFOQJ-UHFFFAOYSA-N -1 0 296.326 2.564 50 30 CFEARM Cc1cc(/N=C/c2cc(C)cc([N+](=O)[O-])c2[O-])no1 ZINC000005378842 301037380 /nfs/dbraw/zinc/03/73/80/301037380.db2.gz FLNKSSARCCHIEP-AWNIVKPZSA-N -1 0 261.237 2.656 50 30 CFEARM N#Cc1ccc(OCc2cccc(C(=O)[O-])c2)cc1 ZINC000019802919 303195933 /nfs/dbraw/zinc/19/59/33/303195933.db2.gz VDGFDFDUGHYYIZ-UHFFFAOYSA-N -1 0 253.257 2.835 50 30 CFEARM O=C(/C=N/[O-])Nc1cc(C(F)(F)F)ccc1Cl ZINC000016991147 303529951 /nfs/dbraw/zinc/52/99/51/303529951.db2.gz QKQNIHJNRZHPFN-LNKIKWGQSA-N -1 0 266.606 2.757 50 30 CFEARM O=[N+]([O-])c1ccc([O-])c(/C=N/c2ccc3nccnc3c2)c1 ZINC000004728523 304803885 /nfs/dbraw/zinc/80/38/85/304803885.db2.gz AREVKAHALGCZHB-GIJQJNRQSA-N -1 0 294.270 2.994 50 30 CFEARM Cc1ccc2nc3[n-]c(NN=Cc4ccco4)nnc-3c2c1 ZINC000004750949 534369746 /nfs/dbraw/zinc/36/97/46/534369746.db2.gz DRPVTMVSRWCIQC-LZYBPNLTSA-N -1 0 292.302 2.854 50 30 CFEARM C[C@@H](Oc1ccc(C(=O)/C=C\c2cccnc2)cc1)C(=O)[O-] ZINC000097992819 618713762 /nfs/dbraw/zinc/71/37/62/618713762.db2.gz QERUGTRBEUFIJK-TWLAMCEISA-N -1 0 297.310 2.830 50 30 CFEARM COc1ccc(/C=C\c2nc(C(=O)[O-])ccc2C#N)cc1O ZINC000097040474 185511605 /nfs/dbraw/zinc/51/16/05/185511605.db2.gz XBMWBMQOBJRTBL-DJWKRKHSSA-N -1 0 296.282 2.536 50 30 CFEARM C=CC[C@@]1(C(=O)[O-])CCCN(C(=O)c2ccc(Cl)o2)C1 ZINC000091690901 180227598 /nfs/dbraw/zinc/22/75/98/180227598.db2.gz PGSAQOLAODSRFH-CQSZACIVSA-N -1 0 297.738 2.816 50 30 CFEARM Cc1ccc(C=CC([O-])=C2C(=O)C=C(C)OC2=O)c(C)c1 ZINC000105639716 186067145 /nfs/dbraw/zinc/06/71/45/186067145.db2.gz KOVDDKZXZITNQO-WLMCBFPDSA-N -1 0 284.311 2.532 50 30 CFEARM Cc1noc(C)c1/C=C/C(=O)c1csc(C(=O)[O-])c1 ZINC000106586801 186128463 /nfs/dbraw/zinc/12/84/63/186128463.db2.gz OVVKDFKZXYYIFL-ONEGZZNKSA-N -1 0 277.301 2.947 50 30 CFEARM CC(=N[O-])c1ccc(S(=O)(=O)C2CCCC2)cc1 ZINC000606346478 351262592 /nfs/dbraw/zinc/26/25/92/351262592.db2.gz IXGCXXNUEKKSIG-UHFFFAOYSA-N -1 0 267.350 2.601 50 30 CFEARM O=C([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000043443190 304026919 /nfs/dbraw/zinc/02/69/19/304026919.db2.gz CXZGQIAOTKWCDB-UHFFFAOYSA-N -1 0 264.043 2.539 50 30 in-vitro CFEARM C[C@@H]([N-]C(=O)C(F)(F)Cl)c1ccc(C#N)cc1 ZINC000152952577 188055360 /nfs/dbraw/zinc/05/53/60/188055360.db2.gz CVCHBDYDECLIPW-SSDOTTSWSA-N -1 0 258.655 2.567 50 30 CFEARM O=C([O-])CCCCCCC#CCO[C@H]1CCCCO1 ZINC000043199402 304046335 /nfs/dbraw/zinc/04/63/35/304046335.db2.gz DJSRWOJODMLFNR-OAHLLOKOSA-N -1 0 268.353 2.958 50 30 CFEARM CC[C@@H](C)C(=O)[N-]S(=O)(=O)c1ccc(C)c(N(C)C)c1 ZINC000084721319 540206912 /nfs/dbraw/zinc/20/69/12/540206912.db2.gz LPPLWSWAELCUIN-SNVBAGLBSA-N -1 0 298.408 2.752 50 30 CFEARM CC1=CC(=O)C(=C([O-])C=Cc2cccc(Cl)c2)C(=O)O1 ZINC000003095545 371772365 /nfs/dbraw/zinc/77/23/65/371772365.db2.gz ZJPFWLZDCFWUQD-VBROQKIQSA-N -1 0 290.702 2.568 50 30 CFEARM C#CC(CC)(CC)NC(=O)[C@@H]1CC(C)=C(C)C[C@@H]1C(=O)[O-] ZINC000006699017 371890604 /nfs/dbraw/zinc/89/06/04/371890604.db2.gz RJFHPWBXNBLSSA-KGLIPLIRSA-N -1 0 291.391 2.742 50 30 CFEARM COc1cc(C(=O)[O-])ccc1OCc1cccc(C#N)c1 ZINC000013420540 372026990 /nfs/dbraw/zinc/02/69/90/372026990.db2.gz FFWCLEVPYQZZBW-UHFFFAOYSA-N -1 0 283.283 2.844 50 30 CFEARM O=[N+]([O-])c1cc(Cl)cc(C=NNc2ccccn2)c1[O-] ZINC000015015497 372077302 /nfs/dbraw/zinc/07/73/02/372077302.db2.gz QKWBKFITWDRUPK-CHHVJCJISA-N -1 0 292.682 2.795 50 30 CFEARM Cc1ccc(/C=C/C(=O)c2c([O-])cc(C)oc2=O)cc1 ZINC000018044537 372139050 /nfs/dbraw/zinc/13/90/50/372139050.db2.gz JVWAMCNTIIWVNP-BQYQJAHWSA-N -1 0 270.284 2.858 50 30 CFEARM N#Cc1cccc(OCc2cccc(C(=O)[O-])c2)c1 ZINC000019434922 372162361 /nfs/dbraw/zinc/16/23/61/372162361.db2.gz ULOWGXBBARFUKC-UHFFFAOYSA-N -1 0 253.257 2.835 50 30 CFEARM COc1c(C(=O)[O-])cccc1-c1cccc(C#N)c1 ZINC000065349643 373857077 /nfs/dbraw/zinc/85/70/77/373857077.db2.gz WODGFTRRHPVTOQ-UHFFFAOYSA-N -1 0 253.257 2.932 50 30 CFEARM CCC(CC)S(=O)(=O)[N-]C(=O)[C@H]1CC=CCC1 ZINC000079102220 374595922 /nfs/dbraw/zinc/59/59/22/374595922.db2.gz OZQWKHKTSCYLAP-JTQLQIEISA-N -1 0 259.371 2.818 50 30 CFEARM CC(C)(C)CCS(=O)(=O)[N-]C(=O)c1ccsc1 ZINC000079036991 374586668 /nfs/dbraw/zinc/58/66/68/374586668.db2.gz QFSWATUEOMSGCK-UHFFFAOYSA-N -1 0 275.395 2.819 50 30 CFEARM Cc1cccc(NC(=O)N[C@@H](CC(C)C)C(=O)[O-])c1 ZINC000082066718 374723570 /nfs/dbraw/zinc/72/35/70/374723570.db2.gz UIXBCLDMVZEHGO-LBPRGKRZSA-N -1 0 264.325 2.820 50 30 CFEARM Cc1cc(C(=O)N[C@@H](Cc2ccccc2)C(=O)[O-])c(C)o1 ZINC000082138161 374728040 /nfs/dbraw/zinc/72/80/40/374728040.db2.gz QUAPVNIKMOMEAG-AWEZNQCLSA-N -1 0 287.315 2.897 50 30 biogenic,in-vitro CFEARM O=C([O-])[C@](F)(N(C(F)(F)F)C(F)(F)F)C(F)(F)F ZINC000100912133 304213101 /nfs/dbraw/zinc/21/31/01/304213101.db2.gz DTRWLFVXPPXISV-REOHCLBHSA-N -1 0 297.048 2.641 50 30 CFEARM Cc1ccc(C)c(OCCCCC(=O)[N-]S(C)(=O)=O)c1 ZINC000049054834 412933505 /nfs/dbraw/zinc/93/35/05/412933505.db2.gz QJUYHWSRJCAIHQ-UHFFFAOYSA-N -1 0 299.392 2.769 50 30 CFEARM COc1ccc(O)c(C=Nc2ccccc2C(=O)[O-])c1 ZINC000257346457 383495832 /nfs/dbraw/zinc/49/58/32/383495832.db2.gz HUSPWKOXCCTBDN-UHFFFAOYSA-N -1 0 271.272 2.850 50 30 CFEARM Fc1ccc(C=Nn2c(=S)[n-]nc2C(F)(F)F)cc1 ZINC000253618203 256892662 /nfs/dbraw/zinc/89/26/62/256892662.db2.gz CBDSEJYDEMLGSQ-UHFFFAOYSA-N -1 0 290.245 2.607 50 30 CFEARM C=C(C)CN(CC)Cc1cc([O-])ccc1[N+](=O)[O-] ZINC000000212070 393449368 /nfs/dbraw/zinc/44/93/68/393449368.db2.gz NSMAAFDROMCUOR-UHFFFAOYSA-N -1 0 250.298 2.698 50 30 CFEARM CCC(CC)CS(=O)(=O)[N-]C(=O)CCc1ccco1 ZINC000079037180 393715363 /nfs/dbraw/zinc/71/53/63/393715363.db2.gz SLUVDRSTTANNLC-UHFFFAOYSA-N -1 0 287.381 2.935 50 30 CFEARM COCc1cccc(/C=C\c2nc(C(=O)[O-])ccc2C#N)c1 ZINC000255233186 393943269 /nfs/dbraw/zinc/94/32/69/393943269.db2.gz MMERAURZBLMERZ-ALCCZGGFSA-N -1 0 294.310 2.968 50 30 CFEARM CCOc1c(Br)cc(/C=N/O)cc1OC ZINC000000151855 397535561 /nfs/dbraw/zinc/53/55/61/397535561.db2.gz REHUSNIPFFZFHW-WUXMJOGZSA-N -1 0 274.114 2.665 50 30 CFEARM Cc1[n-]n(Cc2ccccc2)c(=O)c1N=Nc1ccccc1 ZINC000102032988 397593910 /nfs/dbraw/zinc/59/39/10/397593910.db2.gz QLVHXXDPUAUBLV-KNTRCKAVSA-N -1 0 292.342 2.873 50 30 CFEARM N#CC(C(=O)N1CCCCC1)=C([O-])c1ccc(Cl)cc1 ZINC000103502398 397595172 /nfs/dbraw/zinc/59/51/72/397595172.db2.gz KPAXMXDUTQEXSY-ZDUSSCGKSA-N -1 0 290.750 2.675 50 30 CFEARM CCOC(=O)N(Cc1ccc(Cl)cc1)C([O-])=CC#N ZINC000002178701 169779907 /nfs/dbraw/zinc/77/99/07/169779907.db2.gz SUUULJZLAOHDNX-UHFFFAOYSA-N -1 0 280.711 2.739 50 30 CFEARM CC(C)[C@@](C)(CC(=O)Nc1sccc1C#N)C(=O)[O-] ZINC000035148653 172010880 /nfs/dbraw/zinc/01/08/80/172010880.db2.gz JHWANOFUFUHAOF-CYBMUJFWSA-N -1 0 280.349 2.695 50 30 CFEARM Cc1ccc(OCCN2c3ccccc3/C(=N/[O-])C2=O)cc1 ZINC000039853885 174174440 /nfs/dbraw/zinc/17/44/40/174174440.db2.gz YOIFVFSPGRYMLY-VLGSPTGOSA-N -1 0 296.326 2.599 50 30 CFEARM N#Cc1cccc(S(=O)(=O)[N-]c2cccc3[nH]ccc32)c1 ZINC000065576250 175751963 /nfs/dbraw/zinc/75/19/63/175751963.db2.gz GNWCJKYQSODTJR-UHFFFAOYSA-N -1 0 297.339 2.840 50 30 CFEARM C=CCn1c(=O)c2c([n-]c1=S)c(-c1ccccc1)cn2C ZINC000100071645 273487428 /nfs/dbraw/zinc/48/74/28/273487428.db2.gz DOECDIJSQRWAQS-UHFFFAOYSA-N -1 0 297.383 2.877 50 30 CFEARM c1ccc2c(c1)cc1ccccc1c2CN=Nc1nnn[n-]1 ZINC000239046633 275389336 /nfs/dbraw/zinc/38/93/36/275389336.db2.gz FVBJYULTVHHCDR-UHFFFAOYSA-N -1 0 288.314 2.952 50 30 CFEARM c1ccc2c(c1)cc1ccccc1c2CN=Nc1nnn[n-]1 ZINC000004181238 275389373 /nfs/dbraw/zinc/38/93/73/275389373.db2.gz FVBJYULTVHHCDR-LICLKQGHSA-N -1 0 288.314 2.952 50 30 CFEARM CC(C)(C)c1n[n-]c(=S)n(N=Cc2cccs2)c1=O ZINC000001249338 277272400 /nfs/dbraw/zinc/27/24/00/277272400.db2.gz GRKPTAZFUDXPFM-NTUHNPAUSA-N -1 0 294.405 2.542 50 30 CFEARM C=CCc1c(C)nn(CC(=O)[O-])c1-c1ccccc1 ZINC000004296098 277892155 /nfs/dbraw/zinc/89/21/55/277892155.db2.gz MLRAUNRZNDRJPF-UHFFFAOYSA-N -1 0 256.305 2.672 50 30 CFEARM N#Cc1ccc(OCc2ccc(C(=O)[O-])cc2)cc1 ZINC000002883807 294935172 /nfs/dbraw/zinc/93/51/72/294935172.db2.gz ZFTIMSOTOIOYAI-UHFFFAOYSA-N -1 0 253.257 2.835 50 30 CFEARM COc1ccccc1CN1C(=O)/C(=N\[O-])c2cccc(C)c21 ZINC000012438443 295362153 /nfs/dbraw/zinc/36/21/53/295362153.db2.gz KYBFFBKCUMKWHD-SDXDJHTJSA-N -1 0 296.326 2.729 50 30 CFEARM N#CC(C(=O)NC1CCCCC1)=C([O-])c1ccc(F)cc1 ZINC000103503807 303165904 /nfs/dbraw/zinc/16/59/04/303165904.db2.gz FAUVMZHVNBRLJK-AWEZNQCLSA-N -1 0 288.322 2.597 50 30 CFEARM C=CCN(Cc1cccs1)C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1 ZINC000263199246 330048819 /nfs/dbraw/zinc/04/88/19/330048819.db2.gz JPWQJFKBKNGGHW-NWDGAFQWSA-N -1 0 293.388 2.764 50 30 CFEARM Cc1ccc(S(=O)(=O)[N-]C(=O)CC2CC2)c(F)c1 ZINC000097212717 347707911 /nfs/dbraw/zinc/70/79/11/347707911.db2.gz ZZPDKRHUNKFMCI-UHFFFAOYSA-N -1 0 271.313 2.579 50 30 CFEARM N#C[C@@H]1CCC[C@@H]1NC(=O)c1ccc2[n-]c(=S)oc2c1 ZINC000170651932 348058300 /nfs/dbraw/zinc/05/83/00/348058300.db2.gz KIPGVIAUGOCAOT-UWVGGRQHSA-N -1 0 287.344 2.539 50 30 CFEARM N#C[C@H]1CCC[C@H]1NC(=O)c1ccc2[n-]c(=S)oc2c1 ZINC000170651928 348058303 /nfs/dbraw/zinc/05/83/03/348058303.db2.gz KIPGVIAUGOCAOT-NXEZZACHSA-N -1 0 287.344 2.539 50 30 CFEARM C[C@H]1CCC[C@]1(C#N)NC(=O)c1cc(F)c(F)c([O-])c1F ZINC000195561581 348146884 /nfs/dbraw/zinc/14/68/84/348146884.db2.gz GENYUEBLUPGBFR-JKYUHCHBSA-N -1 0 298.264 2.622 50 30 CFEARM N#Cc1c(=O)[n-]c(-c2ccccc2)nc1-c1ccccc1 ZINC000013111874 283072339 /nfs/dbraw/zinc/07/23/39/283072339.db2.gz OJLBPYXICVIGMG-UHFFFAOYSA-N -1 0 273.295 2.976 50 30 aggregator CFEARM C=CCCC(=O)[N-]S(=O)(=O)c1cccc2ccccc21 ZINC000195574094 540786746 /nfs/dbraw/zinc/78/67/46/540786746.db2.gz ZUYLRNYVFKJBQT-UHFFFAOYSA-N -1 0 289.356 2.611 50 30 CFEARM Cc1ccsc1C=Nc1cccc2c(=O)[nH][n-]c(=O)c12 ZINC000000062625 371520337 /nfs/dbraw/zinc/52/03/37/371520337.db2.gz SATKPOFRDMROSH-VIZOYTHASA-N -1 0 285.328 2.749 50 30 CFEARM Cc1ccc([N-]S(=O)(=O)c2ccccc2C#N)c(C)c1 ZINC000000074834 371523299 /nfs/dbraw/zinc/52/32/99/371523299.db2.gz KRDQLHXIGLQQBM-UHFFFAOYSA-N -1 0 286.356 2.976 50 30 CFEARM C=C(C)Cn1c(SCC(=O)[O-])nnc1-c1ccccc1 ZINC000000178625 371551347 /nfs/dbraw/zinc/55/13/47/371551347.db2.gz BLIXVEGJBBELRE-UHFFFAOYSA-N -1 0 289.360 2.698 50 30 CFEARM N#CCc1ccc([N-]S(=O)(=O)c2cccs2)cc1 ZINC000000378911 371600379 /nfs/dbraw/zinc/60/03/79/371600379.db2.gz ANESYUINXWMGMZ-UHFFFAOYSA-N -1 0 278.358 2.615 50 30 CFEARM CCOC(=O)N=c1[n-]nc(-c2cccc(OC)c2)s1 ZINC000000620075 371646591 /nfs/dbraw/zinc/64/65/91/371646591.db2.gz LOWPJJSDDCRDGQ-UHFFFAOYSA-N -1 0 279.321 2.796 50 30 CFEARM CSC1=N/C(=C/c2ccc(C(=O)[O-])cc2)C(=O)S1 ZINC000002073663 371714932 /nfs/dbraw/zinc/71/49/32/371714932.db2.gz HBHRNIHMLYKCCX-RMKNXTFCSA-N -1 0 279.342 2.718 50 30 CFEARM Cc1ccc(C(=O)CC(=Nc2ccccc2N)C(=O)[O-])cc1 ZINC000002304009 371722150 /nfs/dbraw/zinc/72/21/50/371722150.db2.gz PNZHGWLRXBKWPP-GDNBJRDFSA-N -1 0 296.326 2.841 50 30 CFEARM C=CCn1c(SCCC(=O)[O-])nnc1-c1cccs1 ZINC000002709012 371748554 /nfs/dbraw/zinc/74/85/54/371748554.db2.gz HAMSTRAHMJNVOQ-UHFFFAOYSA-N -1 0 295.389 2.759 50 30 CFEARM Fc1ccccc1C=Nn1c(=S)[n-]nc1C(F)F ZINC000002789746 371755400 /nfs/dbraw/zinc/75/54/00/371755400.db2.gz LVWBFOKKZAXNAR-LHHJGKSTSA-N -1 0 272.255 2.526 50 30 CFEARM N#CCCn1cc(C(=O)[O-])c(-c2cc3ccccc3o2)n1 ZINC000003410536 371798565 /nfs/dbraw/zinc/79/85/65/371798565.db2.gz KXBPQDKRWSADML-UHFFFAOYSA-N -1 0 281.271 2.908 50 30 CFEARM N#Cc1c(=O)[n-]c(-c2ccccc2)cc1C(F)(F)F ZINC000008577839 371897702 /nfs/dbraw/zinc/89/77/02/371897702.db2.gz OOVASHBTYQTRFA-UHFFFAOYSA-N -1 0 264.206 2.932 50 30 CFEARM COC(=O)c1ccc(C=NNc2ccccc2C(=O)[O-])cc1 ZINC000011770027 371930267 /nfs/dbraw/zinc/93/02/67/371930267.db2.gz RGWQQYVKBGQSSM-LICLKQGHSA-N -1 0 298.298 2.617 50 30 CFEARM CC[C@@](C)(Sc1nc(C)ccc1C#N)C(=O)[O-] ZINC000012418558 371962159 /nfs/dbraw/zinc/96/21/59/371962159.db2.gz BECXSNPGKJSMPZ-GFCCVEGCSA-N -1 0 250.323 2.607 50 30 CFEARM N#Cc1ccccc1COc1ccc(CC(=O)[O-])cc1 ZINC000013421495 372025791 /nfs/dbraw/zinc/02/57/91/372025791.db2.gz WWJKFDNTVXNXGD-UHFFFAOYSA-N -1 0 267.284 2.764 50 30 CFEARM COc1ccccc1C/C(=N/[O-])c1ccc(O)cc1O ZINC000019702817 372180574 /nfs/dbraw/zinc/18/05/74/372180574.db2.gz DVOIDMGLKRJTAK-SSZFMOIBSA-N -1 0 273.288 2.527 50 30 CFEARM Nc1ccccc1C(=O)/C=C/c1ccccc1C(=O)[O-] ZINC000019074818 372147373 /nfs/dbraw/zinc/14/73/73/372147373.db2.gz LEZSVLRGLJTWCO-MDZDMXLPSA-N -1 0 267.284 2.863 50 30 CFEARM N#Cc1ccc(-n2[n-]c(-c3ccccc3)cc2=O)cc1 ZINC000037065015 372643364 /nfs/dbraw/zinc/64/33/64/372643364.db2.gz KIDROXHDSAMXBZ-UHFFFAOYSA-N -1 0 261.284 2.699 50 30 CFEARM C=CCCC(=O)Nc1ccc(C(=O)[O-])c(Cl)c1 ZINC000054400052 373525796 /nfs/dbraw/zinc/52/57/96/373525796.db2.gz SFWJSSBMOXBCKE-UHFFFAOYSA-N -1 0 253.685 2.943 50 30 CFEARM CO[C@H](C(=O)[N-]S(=O)(=O)CC(C)(C)C)c1ccccc1 ZINC000079037032 374586510 /nfs/dbraw/zinc/58/65/10/374586510.db2.gz ZNCQWPOZOMKEMZ-LBPRGKRZSA-N -1 0 299.392 2.707 50 30 CFEARM O=c1oc2ccccc2c([O-])c1/C=N/c1cccnc1 ZINC000100457778 375621936 /nfs/dbraw/zinc/62/19/36/375621936.db2.gz SZSBFKKJKKYCBQ-RQZCQDPDSA-N -1 0 266.256 2.644 50 30 CFEARM CS(=O)(=O)[N-]C(=O)c1sccc1-c1ccccc1 ZINC000048479242 412907306 /nfs/dbraw/zinc/90/73/06/412907306.db2.gz GNOCXTRKXAPQNR-UHFFFAOYSA-N -1 0 281.358 2.679 50 30 CFEARM O=c1oc2ccccc2c([O-])c1C=Nc1ccc(F)cc1 ZINC000101410565 284971798 /nfs/dbraw/zinc/97/17/98/284971798.db2.gz HHNJPQMGMHFDGQ-UKTHLTGXSA-N -1 0 283.258 2.923 50 30 CFEARM Cc1cccc(OCCN2c3ccccc3C(=N[O-])C2=O)c1 ZINC000254439431 383467229 /nfs/dbraw/zinc/46/72/29/383467229.db2.gz RZDMORLERWCWOT-UHFFFAOYSA-N -1 0 296.326 2.599 50 30 CFEARM Cc1cc(C)cc(C([O-])=C(C#N)C(=O)C2CCC2)c1 ZINC000102135193 397593895 /nfs/dbraw/zinc/59/38/95/397593895.db2.gz UOBBGFLNAFXHET-AWEZNQCLSA-N -1 0 255.317 2.995 50 30 CFEARM Cc1cc(C)cc(C=CC([O-])=C2C(=O)C=C(C)OC2=O)c1 ZINC000102500623 397594238 /nfs/dbraw/zinc/59/42/38/397594238.db2.gz RNMFNJCMYYZCPP-APHBUQMISA-N -1 0 284.311 2.532 50 30 CFEARM N#Cc1c([O-])c2ccccc2n(Cc2ccccc2)c1=O ZINC000103264563 397594925 /nfs/dbraw/zinc/59/49/25/397594925.db2.gz ACYWGCAUMGZCNF-AWEZNQCLSA-N -1 0 276.295 2.556 50 30 CFEARM CCc1ccc(C([O-])=C(C#N)C(=O)N2CCCCC2)cc1 ZINC000103502465 397595078 /nfs/dbraw/zinc/59/50/78/397595078.db2.gz IHRUKEPGSFPWMU-HNNXBMFYSA-N -1 0 284.359 2.584 50 30 CFEARM CSc1nc(-c2ccc(Cl)cc2)c(C#N)c(=O)[n-]1 ZINC000013554721 286733950 /nfs/dbraw/zinc/73/39/50/286733950.db2.gz BCKZVLHWPRWWSO-UHFFFAOYSA-N -1 0 277.736 2.684 50 30 CFEARM CCc1nc(SCc2ccccc2F)[n-]c(=O)c1C#N ZINC000005238890 170078566 /nfs/dbraw/zinc/07/85/66/170078566.db2.gz CERXWBQFGLAKJQ-UHFFFAOYSA-N -1 0 289.335 2.635 50 30 CFEARM CCc1n[n-]c(=S)n1N=C(C)c1ccc(F)cc1 ZINC000005686820 170128757 /nfs/dbraw/zinc/12/87/57/170128757.db2.gz GKVYYHFLQLEHDR-LZYBPNLTSA-N -1 0 264.329 2.914 50 30 CFEARM C#Cc1cccc([N-]S(=O)(=O)c2cc(F)cc(F)c2)c1 ZINC000022475059 171388806 /nfs/dbraw/zinc/38/88/06/171388806.db2.gz FRECIYXPHRZOJR-UHFFFAOYSA-N -1 0 293.294 2.747 50 30 CFEARM Cc1ccc(NC(=O)C2(C#N)CCCC2)cc1C(=O)[O-] ZINC000097036091 301633408 /nfs/dbraw/zinc/63/34/08/301633408.db2.gz XWSDJEDJIXWXRT-UHFFFAOYSA-N -1 0 272.304 2.716 50 30 CFEARM [O-]c1c(Br)cc(Cl)cc1/C=N/O ZINC000011893250 303516513 /nfs/dbraw/zinc/51/65/13/303516513.db2.gz QKOMANNWQUTITK-XCVCLJGOSA-N -1 0 250.479 2.616 50 30 CFEARM CCCC(=O)[N-]S(=O)(=O)c1cn(C)c2ccccc12 ZINC000096485701 528977843 /nfs/dbraw/zinc/97/78/43/528977843.db2.gz KKSHKUAABIUCJM-UHFFFAOYSA-N -1 0 280.349 2.624 50 30 CFEARM O=C([N-]S(=O)(=O)c1cccc(F)c1)c1ccsc1 ZINC000096442696 230373500 /nfs/dbraw/zinc/37/35/00/230373500.db2.gz YCRRVROQPBHWND-UHFFFAOYSA-N -1 0 285.321 2.581 50 30 CFEARM N#Cc1ccccc1C(=O)[C@H]1CC[C@@H](C(=O)[O-])CC1 ZINC000100449855 230391911 /nfs/dbraw/zinc/39/19/11/230391911.db2.gz ODZQOFOBOVVXCF-XYPYZODXSA-N -1 0 257.289 2.632 50 30 CFEARM O=S([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000114913677 539462917 /nfs/dbraw/zinc/46/29/17/539462917.db2.gz TWIYDBQRYCWOAU-UHFFFAOYSA-N -1 0 284.099 2.634 50 30 CFEARM N#Cc1ccc([O-])c(NC(=O)c2ccc3[nH]ccc3c2)c1 ZINC000078998386 347283840 /nfs/dbraw/zinc/28/38/40/347283840.db2.gz ZPWCOJKYNBNUIF-UHFFFAOYSA-N -1 0 277.283 2.997 50 30 CFEARM COc1cccc(C(=O)C(C#N)=C([O-])c2cccs2)c1 ZINC000103503075 185847154 /nfs/dbraw/zinc/84/71/54/185847154.db2.gz JEVVPGZHDWBROV-LBPRGKRZSA-N -1 0 285.324 2.962 50 30 CFEARM O=C1c2ccccc2OC/C1=C/c1ccc([N+](=O)[O-])c([O-])c1 ZINC000170603915 348055650 /nfs/dbraw/zinc/05/56/50/348055650.db2.gz KCUQGMBRNCCKIV-XFFZJAGNSA-N -1 0 297.266 2.959 50 30 CFEARM Cc1n[nH]c(C)c1/C=C\C(=O)c1csc(C(=O)[O-])c1 ZINC000606442814 351270062 /nfs/dbraw/zinc/27/00/62/351270062.db2.gz OLOIFSDLEBMBIK-ARJAWSKDSA-N -1 0 276.317 2.682 50 30 CFEARM C[C@H]([N-]C(=O)C(F)(F)Cl)c1ccc(C#N)cc1 ZINC000152952485 188055224 /nfs/dbraw/zinc/05/52/24/188055224.db2.gz CVCHBDYDECLIPW-ZETCQYMHSA-N -1 0 258.655 2.567 50 30 CFEARM N#Cc1c(=O)[n-]c(-c2ccncc2)nc1-c1ccccc1 ZINC000015986946 283081865 /nfs/dbraw/zinc/08/18/65/283081865.db2.gz PPYLBYCMUVCZIK-UHFFFAOYSA-N -1 0 274.283 2.783 50 30 CFEARM C=CCn1c(=O)c2[nH]c3ccccc3c2[n-]c1=S ZINC000000549827 371638697 /nfs/dbraw/zinc/63/86/97/371638697.db2.gz HSRFYHQZSDMEAK-UHFFFAOYSA-N -1 0 257.318 2.726 50 30 CFEARM CC1(C)CC(=O)C=C(Nc2ccc(O)c(C(=O)[O-])c2)C1 ZINC000019735585 372182034 /nfs/dbraw/zinc/18/20/34/372182034.db2.gz TURHQPZCTBDNOI-UHFFFAOYSA-N -1 0 275.304 2.775 50 30 CFEARM C#Cc1cccc([N-]S(=O)(=O)c2c(F)cccc2F)c1 ZINC000024346812 372274158 /nfs/dbraw/zinc/27/41/58/372274158.db2.gz SVJMFMPETXTAEB-UHFFFAOYSA-N -1 0 293.294 2.747 50 30 CFEARM CC[C@@H](C)S(=O)(=O)[N-]C(=O)c1coc2ccccc12 ZINC000097107175 375519344 /nfs/dbraw/zinc/51/93/44/375519344.db2.gz SFDHEVSYVXCBJY-SECBINFHSA-N -1 0 281.333 2.866 50 30 CFEARM Cc1[n-]n(-c2ccccc2)c(=O)c1N=Nc1ccccc1 ZINC000100103772 375613291 /nfs/dbraw/zinc/61/32/91/375613291.db2.gz XGMTZZGLFGXDPS-SDXDJHTJSA-N -1 0 278.315 2.877 50 30 CFEARM Cc1cccc2c1ccc1c2C(=O)C(=O)C([C@H](C)CO)=C1[O-] ZINC000100230821 375617138 /nfs/dbraw/zinc/61/71/38/375617138.db2.gz MHCXKYJBQMJPRJ-SNVBAGLBSA-N -1 0 296.322 2.968 50 30 biogenic,in-vitro CFEARM COc1ccc(N=NC(C=O)=C([O-])c2cccs2)cc1 ZINC000100015667 375611769 /nfs/dbraw/zinc/61/17/69/375611769.db2.gz UGVYPNCFEJCYCE-FOWTUZBSSA-N -1 0 288.328 2.606 50 30 CFEARM CCCc1ccc(S(=O)(=O)[N-]C(=O)CSC)cc1 ZINC000048518787 412907228 /nfs/dbraw/zinc/90/72/28/412907228.db2.gz VANDRVYNLDCJQF-UHFFFAOYSA-N -1 0 287.406 2.647 50 30 CFEARM O=C([O-])c1ccc(N=Cc2ccc(O)cc2O)cc1 ZINC000254762244 383471296 /nfs/dbraw/zinc/47/12/96/383471296.db2.gz BYHNHDIOEVRDLV-UHFFFAOYSA-N -1 0 257.245 2.547 50 30 CFEARM O=[N+]([O-])c1ccc2c(c1)C(=N[O-])c1cc([N+](=O)[O-])ccc1-2 ZINC000001713220 285142130 /nfs/dbraw/zinc/14/21/30/285142130.db2.gz ASHANQNSFRKUPX-UHFFFAOYSA-N -1 0 285.215 2.710 50 30 CFEARM C=CCn1c(=O)c2cc(OC)c(OC)cc2[n-]c1=S ZINC000253496330 131144099 /nfs/dbraw/zinc/14/40/99/131144099.db2.gz UVIXNTZITPNWIB-UHFFFAOYSA-N -1 0 278.333 2.675 50 30 CFEARM CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1c1ccc2ccccc2c1 ZINC000096404924 393821787 /nfs/dbraw/zinc/82/17/87/393821787.db2.gz TVXXYOGPMYHJOS-UONOGXRCSA-N -1 0 289.356 2.859 50 30 CFEARM CCCS(=O)(=O)[N-]C(=O)C1(c2ccccc2)CCC1 ZINC000096416211 393825987 /nfs/dbraw/zinc/82/59/87/393825987.db2.gz VYFRXKJNYRIGGT-UHFFFAOYSA-N -1 0 281.377 2.805 50 30 CFEARM CN(C(=O)C(C#N)=C([O-])c1cccs1)C1CCCCC1 ZINC000101093440 397593110 /nfs/dbraw/zinc/59/31/10/397593110.db2.gz JMVXRCALQTUCJD-GFCCVEGCSA-N -1 0 290.388 2.862 50 30 CFEARM Cc1cc(C)cc(C([O-])=C(C#N)C(=O)N2CCCCC2)c1 ZINC000103502443 397595102 /nfs/dbraw/zinc/59/51/02/397595102.db2.gz ACBJUELDGGHIIB-OAHLLOKOSA-N -1 0 284.359 2.638 50 30 CFEARM O=C([O-])c1cc(/N=C/c2ccc([N+](=O)[O-])cc2)ccc1O ZINC000003154009 169861196 /nfs/dbraw/zinc/86/11/96/169861196.db2.gz ZHQVYBYGNKXBNJ-OVCLIPMQSA-N -1 0 286.243 2.749 50 30 CFEARM O=C([O-])c1ccc(NN=Cc2cccc(F)c2)cc1 ZINC000005446576 170099837 /nfs/dbraw/zinc/09/98/37/170099837.db2.gz USDCYZORRMENHX-CXUHLZMHSA-N -1 0 258.252 2.970 50 30 CFEARM C(=NNc1nnc2c3ccccc3nc-2[n-]1)c1ccccc1 ZINC000006514364 170208900 /nfs/dbraw/zinc/20/89/00/170208900.db2.gz ANJYHOJJVBARTQ-LICLKQGHSA-N -1 0 288.314 2.952 50 30 CFEARM CCOC(=O)C1=C([O-])CO/C1=N\c1cccc(Cl)c1 ZINC000006783848 170243481 /nfs/dbraw/zinc/24/34/81/170243481.db2.gz KBVSSOKLPJRQBT-QINSGFPZSA-N -1 0 281.695 2.775 50 30 CFEARM COc1ccccc1/C=C/C(=O)c1c([O-])cc(C)oc1=O ZINC000007742608 170300229 /nfs/dbraw/zinc/30/02/29/170300229.db2.gz RFECOJZYXLKTRY-BQYQJAHWSA-N -1 0 286.283 2.559 50 30 CFEARM C/C(=N\c1ccccc1O)c1c([O-])cc(C)oc1=O ZINC000008575726 170341548 /nfs/dbraw/zinc/34/15/48/170341548.db2.gz BIHMLNAESZOYRG-OQLLNIDSSA-N -1 0 259.261 2.500 50 30 CFEARM C#Cc1cccc([N-]S(=O)(=O)c2cc(F)ccc2F)c1 ZINC000022475075 171388893 /nfs/dbraw/zinc/38/88/93/171388893.db2.gz HULCWSVXNOWBHW-UHFFFAOYSA-N -1 0 293.294 2.747 50 30 CFEARM CC(C)c1ccc([C@@H]2C[C@H]2C(=O)[N-]S(C)(=O)=O)cc1 ZINC000077940342 177311815 /nfs/dbraw/zinc/31/18/15/177311815.db2.gz VPOCBKOWRIVDFH-QWHCGFSZSA-N -1 0 281.377 2.830 50 30 CFEARM N#Cc1cnccc1/C=C\c1cc([O-])ccc1[N+](=O)[O-] ZINC000566517856 290397623 /nfs/dbraw/zinc/39/76/23/290397623.db2.gz IDQNNDRLNPRODQ-UPHRSURJSA-N -1 0 267.244 2.737 50 30 CFEARM Cc1ccc2ncc(C#N)c(N3CCC(C(=O)[O-])CC3)c2c1 ZINC000035537724 301927560 /nfs/dbraw/zinc/92/75/60/301927560.db2.gz MOKJZFDVPJQFPQ-UHFFFAOYSA-N -1 0 295.342 2.716 50 30 CFEARM N#CC(C(=O)NC1CCCCC1)=C([O-])c1ccc(F)cc1 ZINC000103503805 303157786 /nfs/dbraw/zinc/15/77/86/303157786.db2.gz FAUVMZHVNBRLJK-CQSZACIVSA-N -1 0 288.322 2.597 50 30 CFEARM O=C(/C=C\c1ccc([O-])c([N+](=O)[O-])c1)c1cncc(F)c1 ZINC000737445722 574141807 /nfs/dbraw/zinc/14/18/07/574141807.db2.gz GHQQJMAWNATFRZ-IWQZZHSRSA-N -1 0 288.234 2.731 50 30 CFEARM O=C([O-])c1cccc(C=C2CCc3[nH]c(=O)ccc3C2=O)c1 ZINC000584908702 598201609 /nfs/dbraw/zinc/20/16/09/598201609.db2.gz JXSKPLNDOYQBKQ-DHZHZOJOSA-N -1 0 295.294 2.698 50 30 CFEARM O=C([O-])c1cc(/N=C/c2ccc3c(c2)OCO3)ccc1O ZINC000022017339 617939207 /nfs/dbraw/zinc/93/92/07/617939207.db2.gz YYYFVWZZNWTUGM-FRKPEAEDSA-N -1 0 285.255 2.570 50 30 CFEARM C[C@H](Oc1ccc(C(=O)/C=C\c2cccnc2)cc1)C(=O)[O-] ZINC000097992818 651056866 /nfs/dbraw/zinc/05/68/66/651056866.db2.gz QERUGTRBEUFIJK-REPPVQDKSA-N -1 0 297.310 2.830 50 30 CFEARM O=C([N-]S(=O)(=O)c1cccc(F)c1)c1ccccc1F ZINC000096442699 230373446 /nfs/dbraw/zinc/37/34/46/230373446.db2.gz NFOGUYPTXPIZBL-UHFFFAOYSA-N -1 0 297.282 2.658 50 30 CFEARM CC(C)c1cc(C([O-])=C(C#N)c2ccc(F)cn2)n[nH]1 ZINC000076094854 347120465 /nfs/dbraw/zinc/12/04/65/347120465.db2.gz IJLHJARGFZNBME-SNVBAGLBSA-N -1 0 272.283 2.557 50 30 CFEARM CCCS(=O)(=O)[N-]C(=O)C(C)(C)c1ccccc1 ZINC000078868925 347277255 /nfs/dbraw/zinc/27/72/55/347277255.db2.gz MKFPHDKUEOTLBB-UHFFFAOYSA-N -1 0 269.366 2.661 50 30 CFEARM N#Cc1ccc([N-]S(=O)(=O)c2cc(F)cc(F)c2)cc1 ZINC000009378501 283180073 /nfs/dbraw/zinc/18/00/73/283180073.db2.gz XGKBQMCGNMBXRD-UHFFFAOYSA-N -1 0 294.282 2.637 50 30 CFEARM Cc1ccc(S(=O)([O-])=NC(=O)NC2CCCCC2)cc1 ZINC000000001514 371508133 /nfs/dbraw/zinc/50/81/33/371508133.db2.gz RIGBPMDIGYBTBJ-UHFFFAOYSA-N -1 0 296.392 2.520 50 30 in-man CFEARM N#Cc1cccc(NC(=O)c2ccccc2C(=O)[O-])c1 ZINC000000038659 371513310 /nfs/dbraw/zinc/51/33/10/371513310.db2.gz QTUDIOZTVSGIKA-UHFFFAOYSA-N -1 0 266.256 2.509 50 30 CFEARM O=S(=O)([N-]C(=S)NC1CCCCC1)c1ccccc1 ZINC000000134376 371540543 /nfs/dbraw/zinc/54/05/43/371540543.db2.gz KXTQOXUYGWFXGV-UHFFFAOYSA-N -1 0 298.433 2.583 50 30 CFEARM N#Cc1ccc(NC(=O)CC2(CC(=O)[O-])CCCC2)cc1 ZINC000000151611 371543968 /nfs/dbraw/zinc/54/39/68/371543968.db2.gz RLGGANYOHWLYDW-UHFFFAOYSA-N -1 0 286.331 2.922 50 30 CFEARM Oc1ccc(C=Nn2c(=S)[n-]nc2-c2ccco2)cc1 ZINC000001251231 371665517 /nfs/dbraw/zinc/66/55/17/371665517.db2.gz GTIFTJLMNRGJIQ-RIYZIHGNSA-N -1 0 286.316 2.788 50 30 CFEARM Cc1ccc(S(=O)(=O)[N-]C(=O)c2cccc(C)c2)cc1 ZINC000000613577 371644964 /nfs/dbraw/zinc/64/49/64/371644964.db2.gz WIMGBACUPNNDSC-UHFFFAOYSA-N -1 0 289.356 2.997 50 30 CFEARM O=C([O-])c1ccc(/N=C/c2ccc3c(c2)OCO3)cc1O ZINC000002155738 371716726 /nfs/dbraw/zinc/71/67/26/371716726.db2.gz QKVMGJGXYOXWAF-FRKPEAEDSA-N -1 0 285.255 2.570 50 30 CFEARM Cc1ccc(S(=O)(=O)Oc2ccccc2/C=N/[O-])cc1 ZINC000002976701 371766647 /nfs/dbraw/zinc/76/66/47/371766647.db2.gz WIISXRJVRVHADW-XNTDXEJSSA-N -1 0 291.328 2.571 50 30 CFEARM N#Cc1ccccc1CSc1ncccc1C(=O)[O-] ZINC000003268789 371787704 /nfs/dbraw/zinc/78/77/04/371787704.db2.gz BCFMMGUIRMTBOD-UHFFFAOYSA-N -1 0 270.313 2.944 50 30 CFEARM CCC[C@](C)(Sc1nc(C)ccc1C#N)C(=O)[O-] ZINC000012419258 371962693 /nfs/dbraw/zinc/96/26/93/371962693.db2.gz JFYKILGURBFFIK-ZDUSSCGKSA-N -1 0 264.350 2.997 50 30 CFEARM COc1ccc(-c2cc(C(F)(F)F)c(C#N)c(=O)[n-]2)cc1 ZINC000013396394 372026885 /nfs/dbraw/zinc/02/68/85/372026885.db2.gz UEJYFUADCJOTEZ-UHFFFAOYSA-N -1 0 294.232 2.941 50 30 CFEARM O=C1c2ccccc2C(=O)C1=Cc1cc([N+](=O)[O-])ccc1[O-] ZINC000036075096 372554359 /nfs/dbraw/zinc/55/43/59/372554359.db2.gz PNZODIPULPKBKE-UHFFFAOYSA-N -1 0 295.250 2.763 50 30 CFEARM COc1ccc(C(=O)/C=C/C(=O)[O-])c2ccccc12 ZINC000036182804 372566030 /nfs/dbraw/zinc/56/60/30/372566030.db2.gz VJECOGLOADRZQC-VQHVLOKHSA-N -1 0 256.257 2.672 50 30 CFEARM C[C@H](Oc1cccc(/C=C/C(=O)c2cccnc2)c1)C(=O)[O-] ZINC000069620824 374081496 /nfs/dbraw/zinc/08/14/96/374081496.db2.gz FQIPCKKYCITQRF-GUOLPTJISA-N -1 0 297.310 2.830 50 30 CFEARM C[C@@H](Sc1nc2c(cc1C#N)CCCCC2)C(=O)[O-] ZINC000006369737 296213883 /nfs/dbraw/zinc/21/38/83/296213883.db2.gz GTJIZMKGRURWJC-SECBINFHSA-N -1 0 276.361 2.787 50 30 CFEARM CCC(CC)C(=O)[N-]S(=O)(=O)c1cn(C(C)C)cn1 ZINC000089490563 374914736 /nfs/dbraw/zinc/91/47/36/374914736.db2.gz VURWLTRXYKPNCP-UHFFFAOYSA-N -1 0 287.385 2.545 50 30 CFEARM CC(C)(C)CS(=O)(=O)[N-]C(=O)Cc1cccs1 ZINC000095396264 375430056 /nfs/dbraw/zinc/43/00/56/375430056.db2.gz NSCZFWZHXBTDHM-UHFFFAOYSA-N -1 0 275.395 2.623 50 30 CFEARM Cc1cc(S(=O)(=O)[N-]C(=O)CCC(F)(F)F)c(C)o1 ZINC000097231255 375541927 /nfs/dbraw/zinc/54/19/27/375541927.db2.gz SALOQEKILFSBAG-UHFFFAOYSA-N -1 0 299.270 2.884 50 30 CFEARM COc1ccccc1N=Cc1c([O-])c2ccccc2oc1=O ZINC000100856248 375629770 /nfs/dbraw/zinc/62/97/70/375629770.db2.gz QEGYOBZMPZMPCQ-BENRWUELSA-N -1 0 295.294 2.793 50 30 CFEARM COc1ccc(N=NC(C=N[O-])C(=O)c2ccccc2)cc1 ZINC000100364237 375619817 /nfs/dbraw/zinc/61/98/17/375619817.db2.gz PZAMJUMJUNTHSW-DEBUNUGRSA-N -1 0 297.314 2.806 50 30 CFEARM C/C(=N/[O-])c1cc2cc(Br)ccc2oc1=O ZINC000100682223 375626362 /nfs/dbraw/zinc/62/63/62/375626362.db2.gz RKYDEELLDNWAII-MLPAPPSSSA-N -1 0 282.093 2.754 50 30 CFEARM Cc1[nH]n(-c2ccccc2)c(=O)c1C(=N[O-])c1ccccc1 ZINC000100946277 375630999 /nfs/dbraw/zinc/63/09/99/375630999.db2.gz MVRJKCVBRDYVOI-NXSRCCIVSA-N -1 0 293.326 2.904 50 30 CFEARM N#Cc1c(Br)cc(C(F)F)cc1C(=O)[O-] ZINC000263622696 190070270 /nfs/dbraw/zinc/07/02/70/190070270.db2.gz ABAIOMWEPGKEHN-UHFFFAOYSA-N -1 0 276.036 2.957 50 30 CFEARM Cc1cccc2c1[N+](Cc1ccccc1)C(=O)C2=N[O-] ZINC000343516874 381767834 /nfs/dbraw/zinc/76/78/34/381767834.db2.gz FYBBXEMPFISRIH-UHFFFAOYSA-N -1 0 266.300 2.685 50 30 CFEARM O=C1CCCC([O-])=C1c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000200033169 382772414 /nfs/dbraw/zinc/77/24/14/382772414.db2.gz ULTYRFJHDYSWCM-UHFFFAOYSA-N -1 0 278.220 2.525 50 30 CFEARM S=c1[n-]nc(-c2ccncc2)n1N=Cc1cccs1 ZINC000252627672 383423200 /nfs/dbraw/zinc/42/32/00/383423200.db2.gz RZDVYKGUSPYFTP-UHFFFAOYSA-N -1 0 287.373 2.946 50 30 CFEARM N#Cc1c(=O)oc2cc([O-])ccc2c1-c1ccco1 ZINC000253471655 383460367 /nfs/dbraw/zinc/46/03/67/383460367.db2.gz WVIPOKFNHNOTQM-UHFFFAOYSA-N -1 0 253.213 2.630 50 30 CFEARM Cc1noc(C)c1/C=C\C(=O)c1csc(C(=O)[O-])c1 ZINC000255330653 383480298 /nfs/dbraw/zinc/48/02/98/383480298.db2.gz OVVKDFKZXYYIFL-ARJAWSKDSA-N -1 0 277.301 2.947 50 30 CFEARM CC(C)=C[C@@H]1[C@H](C(=O)C(C#N)=C([O-])c2nccn2C)C1(C)C ZINC000123291693 413011502 /nfs/dbraw/zinc/01/15/02/413011502.db2.gz WWTYEBSGNHZYCD-JHJVBQTASA-N -1 0 299.374 2.550 50 30 CFEARM O=C([O-])c1ccccc1/N=C/c1ccc2c(c1)OCO2 ZINC000001598372 169722614 /nfs/dbraw/zinc/72/26/14/169722614.db2.gz RHCLXWLKFSMOBQ-LZYBPNLTSA-N -1 0 269.256 2.864 50 30 CFEARM N#CCOc1ccc(/C(Cc2ccccc2)=N/[O-])c(O)c1 ZINC000020735894 393485015 /nfs/dbraw/zinc/48/50/15/393485015.db2.gz YFBXTRPKXZZLKL-OBGWFSINSA-N -1 0 282.299 2.716 50 30 CFEARM Cc1cc(C(=O)[N-]S(=O)(=O)[C@@H](C)CC(C)C)c(C)o1 ZINC000073826554 393651797 /nfs/dbraw/zinc/65/17/97/393651797.db2.gz AOBUFMLSDMZIFT-JTQLQIEISA-N -1 0 287.381 2.965 50 30 CFEARM CCC(CC)CS(=O)(=O)[N-]C(=O)C1CCCC1 ZINC000079037175 393715356 /nfs/dbraw/zinc/71/53/56/393715356.db2.gz 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280890283 /nfs/dbraw/zinc/89/02/83/280890283.db2.gz MVRIALDRRVCPHV-UHFFFAOYSA-N -1 0 287.315 2.639 50 30 CFEARM N#Cc1cc(C(=O)[O-])c(Br)cc1C(F)F ZINC000263623930 303179870 /nfs/dbraw/zinc/17/98/70/303179870.db2.gz LXBJFOWOZCAIST-UHFFFAOYSA-N -1 0 276.036 2.957 50 30 CFEARM Cc1ccc2[nH]c(=O)c(/C=N/c3ccncc3)c([O-])c2c1 ZINC000005490826 326815904 /nfs/dbraw/zinc/81/59/04/326815904.db2.gz FUWCWUARXPIHHD-GIJQJNRQSA-N -1 0 279.299 2.688 50 30 CFEARM CC[C@@H](C)C(=O)[N-]S(=O)(=O)c1ccc(C)cc1C ZINC000048475991 521899371 /nfs/dbraw/zinc/89/93/71/521899371.db2.gz JJDZVIOZTGIIOX-SNVBAGLBSA-N -1 0 269.366 2.995 50 30 CFEARM COc1ccccc1CN1C(=O)C(=N[O-])c2cccc(C)c21 ZINC000254416632 651088118 /nfs/dbraw/zinc/08/81/18/651088118.db2.gz KYBFFBKCUMKWHD-UHFFFAOYSA-N -1 0 296.326 2.729 50 30 CFEARM C#CCOc1ccc(C(=O)c2ccc(C(=O)[O-])cc2)cc1 ZINC000198567729 348150365 /nfs/dbraw/zinc/15/03/65/348150365.db2.gz URDMKFAPEKSQDV-UHFFFAOYSA-N -1 0 280.279 2.628 50 30 CFEARM Cc1ccc(C=CC([O-])=C2C(=O)C=C(C)OC2=O)c(C)c1 ZINC000105639710 186067181 /nfs/dbraw/zinc/06/71/81/186067181.db2.gz KOVDDKZXZITNQO-MWWKQMNYSA-N -1 0 284.311 2.532 50 30 CFEARM N#Cc1cc(Br)c(C(F)F)c(C(=O)[O-])c1 ZINC000263622812 303179089 /nfs/dbraw/zinc/17/90/89/303179089.db2.gz BCXRLXNLTSSXAA-UHFFFAOYSA-N -1 0 276.036 2.957 50 30 CFEARM Cc1cccc([N-]S(=O)(=O)c2ccccc2C#N)c1 ZINC000000074799 371523073 /nfs/dbraw/zinc/52/30/73/371523073.db2.gz UGXQCKTVISFOSU-UHFFFAOYSA-N -1 0 272.329 2.668 50 30 CFEARM C[C@@H]1CCc2sc(NC(=O)CCC(=O)[O-])c(C#N)c2C1 ZINC000000188240 371552876 /nfs/dbraw/zinc/55/28/76/371552876.db2.gz FJKWWFBDKXCYKL-MRVPVSSYSA-N -1 0 292.360 2.548 50 30 CFEARM Cc1cc(=O)n(-c2nc(-c3ccc(C#N)cc3)cs2)[n-]1 ZINC000000313187 371585795 /nfs/dbraw/zinc/58/57/95/371585795.db2.gz YVUXPVOWSUJDJC-UHFFFAOYSA-N -1 0 282.328 2.794 50 30 CFEARM O=[N+]([O-])c1ccc(C(=N[O-])c2ccc([N+](=O)[O-])cc2)cc1 ZINC000001555686 371678881 /nfs/dbraw/zinc/67/88/81/371678881.db2.gz CVHLUJIWPYFHCJ-UHFFFAOYSA-N -1 0 287.231 2.730 50 30 CFEARM O=[N+]([O-])c1cccc(/C=N/c2cc([N+](=O)[O-])ccc2[O-])c1 ZINC000001751166 371705323 /nfs/dbraw/zinc/70/53/23/371705323.db2.gz DWHJMJYTAJZJIH-RIYZIHGNSA-N -1 0 287.231 2.959 50 30 CFEARM C=C1C[C@H](C)O[C@H](c2ccccc2OCC(=O)[O-])C1 ZINC000002097817 371715769 /nfs/dbraw/zinc/71/57/69/371715769.db2.gz AIRCXKPETFMLRX-FZMZJTMJSA-N -1 0 262.305 2.946 50 30 CFEARM CC(C)(C)OC(=O)N[C@@H](CC(=O)[O-])c1cccc(C#N)c1 ZINC000002505718 371729451 /nfs/dbraw/zinc/72/94/51/371729451.db2.gz QSPUAVCHVGCBGN-LBPRGKRZSA-N -1 0 290.319 2.599 50 30 CFEARM C=C1C(=O)O[C@@H](CCCCCCCC)[C@H]1C(=O)[O-] ZINC000002507130 371729548 /nfs/dbraw/zinc/72/95/48/371729548.db2.gz VCWLZDVWHQVAJU-RYUDHWBXSA-N -1 0 254.326 2.919 50 30 CFEARM CN(C)/C=N/N=C/c1cc(Cl)cc(Cl)c1[O-] ZINC000003119188 371773904 /nfs/dbraw/zinc/77/39/04/371773904.db2.gz YHGUSVVDLMMHDD-ACFHMISVSA-N -1 0 260.124 2.623 50 30 CFEARM O=[N+]([O-])c1ccc([O-])c(/C=N/Cc2nc3ccccc3[nH]2)c1 ZINC000003122949 371774796 /nfs/dbraw/zinc/77/47/96/371774796.db2.gz XYLSBUKTXGOQAT-LZYBPNLTSA-N -1 0 296.286 2.796 50 30 CFEARM N#CCCn1cc(/C=C/C(=O)[O-])c(-c2ccc(F)cc2)n1 ZINC000003355957 371795538 /nfs/dbraw/zinc/79/55/38/371795538.db2.gz FRAWTRBOHBKISQ-QPJJXVBHSA-N -1 0 285.278 2.701 50 30 CFEARM CCOC(=O)C(C#N)=N[N-]c1c(Cl)cccc1Cl ZINC000004506109 371861323 /nfs/dbraw/zinc/86/13/23/371861323.db2.gz DIUOYFDHKJIUHE-DHDCSXOGSA-N -1 0 286.118 2.848 50 30 CFEARM Cc1[n-]n(-c2ccccc2)c(=O)c1C=Nc1cccnc1 ZINC000016607457 372114904 /nfs/dbraw/zinc/11/49/04/372114904.db2.gz VSGOIZMIBDTKFM-LZNAANCOSA-N -1 0 278.315 2.823 50 30 CFEARM O=C([O-])CON=C(c1ccccc1)c1ccccc1 ZINC000034412735 372508634 /nfs/dbraw/zinc/50/86/34/372508634.db2.gz ROFHZGKAEBWPCO-UHFFFAOYSA-N -1 0 255.273 2.540 50 30 CFEARM COc1ccccc1C/C(=N\[O-])c1ccc(O)cc1O ZINC000100481596 375623287 /nfs/dbraw/zinc/62/32/87/375623287.db2.gz DVOIDMGLKRJTAK-DTQAZKPQSA-N -1 0 273.288 2.527 50 30 CFEARM O=C(C=C([O-])c1ccc([N+](=O)[O-])cc1)C(F)(F)F ZINC000100745904 375627333 /nfs/dbraw/zinc/62/73/33/375627333.db2.gz WRARGKXNXDIYCL-UITAMQMPSA-N -1 0 261.155 2.782 50 30 CFEARM CS(=O)(=O)[N-]C(=O)C=Cc1cccc2ccccc12 ZINC000048480523 412907502 /nfs/dbraw/zinc/90/75/02/412907502.db2.gz IJZPOJKGFJXDIM-MDZDMXLPSA-N -1 0 275.329 2.769 50 30 CFEARM Cc1ccccc1OCC[N+]1c2ccccc2C(=N[O-])C1=O ZINC000343516939 381767067 /nfs/dbraw/zinc/76/70/67/381767067.db2.gz MDFWSVBTQPLOAU-UHFFFAOYSA-N -1 0 296.326 2.564 50 30 CFEARM C=CCCS(=O)(=O)[N-]c1cc(-c2sccc2C)[nH]n1 ZINC000095428141 256870242 /nfs/dbraw/zinc/87/02/42/256870242.db2.gz SFPIOOHXPTYWGA-UHFFFAOYSA-N -1 0 297.405 2.764 50 30 CFEARM C=CCSc1nc2ccccc2n1CCC(=O)[O-] ZINC000195796519 130747674 /nfs/dbraw/zinc/74/76/74/130747674.db2.gz OMGOPBGIFRYYEO-UHFFFAOYSA-N -1 0 262.334 2.789 50 30 CFEARM O=C(C=Cc1cccc2nccn21)c1sccc1[O-] ZINC000221906555 130785806 /nfs/dbraw/zinc/78/58/06/130785806.db2.gz WAARUOXIEGZKHR-PLNGDYQASA-N -1 0 270.313 2.998 50 30 CFEARM CC1=CC(=O)C=CC1=NNc1nc(C#N)c(C#N)[n-]1 ZINC000004817947 393458797 /nfs/dbraw/zinc/45/87/97/393458797.db2.gz IWCUVVNAGJREIT-ISLYRVAYSA-N -1 0 252.237 2.582 50 30 CFEARM C=CCN(Cc1ccco1)Cc1ccc(O)c(C(=O)[O-])c1 ZINC000055568947 393621982 /nfs/dbraw/zinc/62/19/82/393621982.db2.gz AURCSTCKNXYSGP-UHFFFAOYSA-N -1 0 287.315 2.872 50 30 CFEARM C=CCOCCCC(=O)Nc1cccc(Cl)c1[O-] ZINC000096436516 393833870 /nfs/dbraw/zinc/83/38/70/393833870.db2.gz LBMPYFFFDPFVGS-UHFFFAOYSA-N -1 0 269.728 2.967 50 30 CFEARM C(=NNc1nnc2c3ccccc3nc-2[n-]1)c1ccco1 ZINC000004361014 169962061 /nfs/dbraw/zinc/96/20/61/169962061.db2.gz WMVVNORQKKRDQN-OVCLIPMQSA-N -1 0 278.275 2.545 50 30 CFEARM CCc1n[n-]c(=S)n1N=Cc1ccc(F)cc1 ZINC000006519863 170208787 /nfs/dbraw/zinc/20/87/87/170208787.db2.gz OGNRSFGGTGYKSX-NTUHNPAUSA-N -1 0 250.302 2.524 50 30 CFEARM COc1cc(C(=O)/C=C/c2ccc(C(=O)[O-])cc2)ccc1O ZINC000008322723 170331151 /nfs/dbraw/zinc/33/11/51/170331151.db2.gz GADBODJYJJFTRG-XBXARRHUSA-N -1 0 298.294 2.995 50 30 CFEARM O=C([O-])CCCCCC#CCO[C@@H]1CCCCO1 ZINC000045074634 175303207 /nfs/dbraw/zinc/30/32/07/175303207.db2.gz BNWVOWGHORIPKA-AWEZNQCLSA-N -1 0 254.326 2.568 50 30 CFEARM C=CC[C@@H]1CC=C[C@H](CC=C)N1C(=O)CCC(=O)[O-] ZINC000000296326 277881800 /nfs/dbraw/zinc/88/18/00/277881800.db2.gz WBXPWEDSQDDQSJ-QWHCGFSZSA-N -1 0 263.337 2.529 50 30 CFEARM COc1ccc(C(=O)[O-])cc1COc1ccc(C#N)cc1 ZINC000034926090 295098547 /nfs/dbraw/zinc/09/85/47/295098547.db2.gz QNLJQKJEAYNAKS-UHFFFAOYSA-N -1 0 283.283 2.844 50 30 CFEARM O=C1c2ccccc2-c2ccc([N+](=O)[O-])cc2/C1=N/[O-] ZINC000005668272 304720750 /nfs/dbraw/zinc/72/07/50/304720750.db2.gz TUEQZRCRIQYWSK-SQFISAMPSA-N -1 0 268.228 2.636 50 30 CFEARM N#Cc1cc(C(=O)[O-])cc(Br)c1C(F)F ZINC000263623594 303180143 /nfs/dbraw/zinc/18/01/43/303180143.db2.gz IVYDPJOVCNFWLN-UHFFFAOYSA-N -1 0 276.036 2.957 50 30 CFEARM CC(=Cc1ccc(F)cc1)C(=O)[N-]S(=O)(=O)CC1CC1 ZINC000079153162 617855694 /nfs/dbraw/zinc/85/56/94/617855694.db2.gz MEWUKMQDLRJETE-NTMALXAHSA-N -1 0 297.351 2.925 50 30 CFEARM O=C1c2ccccc2OC/C1=C\c1ccc([N+](=O)[O-])c([O-])c1 ZINC000129515260 647873423 /nfs/dbraw/zinc/87/34/23/647873423.db2.gz KCUQGMBRNCCKIV-YRNVUSSQSA-N -1 0 297.266 2.959 50 30 CFEARM O=C(C=Cc1ccco1)[N-]S(=O)(=O)c1cccc(F)c1 ZINC000096442700 230373452 /nfs/dbraw/zinc/37/34/52/230373452.db2.gz SRJXJOATJPZYTB-VOTSOKGWSA-N -1 0 295.291 2.777 50 30 CFEARM CCN(C[C@H](C)C#N)C(=O)c1cc(F)cc(Cl)c1[O-] ZINC000095963346 185044964 /nfs/dbraw/zinc/04/49/64/185044964.db2.gz FYYZYEKDIXGPGX-MRVPVSSYSA-N -1 0 284.718 2.806 50 30 CFEARM COc1ccc(C([O-])=C(C=O)N=Nc2ccccc2)cc1 ZINC000100338308 185712926 /nfs/dbraw/zinc/71/29/26/185712926.db2.gz QVJOCFCLSXUXIR-OBGWFSINSA-N -1 0 282.299 2.545 50 30 CFEARM COc1ccc(/C(COc2ccccc2OC)=N\[O-])cc1 ZINC000107561795 347736150 /nfs/dbraw/zinc/73/61/50/347736150.db2.gz XATLDAAAZAFCLE-VKAVYKQESA-N -1 0 287.315 2.961 50 30 CFEARM Cc1ccc(C)c(C=CC([O-])=C2C(=O)C=C(C)OC2=O)c1 ZINC000105639725 186066635 /nfs/dbraw/zinc/06/66/35/186066635.db2.gz RUEBLLMGVZUQIU-MWWKQMNYSA-N -1 0 284.311 2.532 50 30 CFEARM C[C@@]1(C#N)CCCN(Cc2cccc(C(=O)[O-])c2)C1 ZINC000670445447 540996856 /nfs/dbraw/zinc/99/68/56/540996856.db2.gz CPIGEUGQDSCKLE-HNNXBMFYSA-N -1 0 258.321 2.510 50 30 CFEARM C[C@H]1CCc2sc(NC(=O)CCC(=O)[O-])c(C#N)c2C1 ZINC000000188238 371552736 /nfs/dbraw/zinc/55/27/36/371552736.db2.gz FJKWWFBDKXCYKL-QMMMGPOBSA-N -1 0 292.360 2.548 50 30 CFEARM O=[N+]([O-])c1ccc([O-])c(/C=N/n2cnc3ccccc32)c1 ZINC000000527260 371635054 /nfs/dbraw/zinc/63/50/54/371635054.db2.gz NWCCPXKNWSXKJM-LZYBPNLTSA-N -1 0 282.259 2.532 50 30 CFEARM Cc1ccccc1C=Nn1c(=S)[n-]nc1C(F)F ZINC000002791080 371754940 /nfs/dbraw/zinc/75/49/40/371754940.db2.gz FUFNGBDEKXVGAY-MKMNVTDBSA-N -1 0 268.292 2.695 50 30 CFEARM N#Cc1ccccc1[N-]S(=O)(=O)Cc1ccccc1 ZINC000003991811 371827406 /nfs/dbraw/zinc/82/74/06/371827406.db2.gz WUJMZPNSIUFNHR-UHFFFAOYSA-N -1 0 272.329 2.500 50 30 CFEARM O=C([O-])c1ccc(NN=Cc2ccc3c(c2)OCO3)cc1 ZINC000004036777 371828921 /nfs/dbraw/zinc/82/89/21/371828921.db2.gz UQWKEMMXLQFRRL-LZYBPNLTSA-N -1 0 284.271 2.560 50 30 CFEARM COc1ccccc1C=NNc1ccccc1C(=O)[O-] ZINC000011770000 371930230 /nfs/dbraw/zinc/93/02/30/371930230.db2.gz QPAJRQJJRWOQQS-MHWRWJLKSA-N -1 0 270.288 2.839 50 30 CFEARM COCc1ccccc1C(=O)Nc1cc(C#N)ccc1[O-] ZINC000095443681 375452460 /nfs/dbraw/zinc/45/24/60/375452460.db2.gz LGINXSQOJXQYDL-UHFFFAOYSA-N -1 0 282.299 2.663 50 30 CFEARM C=CCN(C(=O)c1cccc(C(=O)[O-])c1)C1CCCC1 ZINC000097160146 375533691 /nfs/dbraw/zinc/53/36/91/375533691.db2.gz RLKDACLJKGOQRS-UHFFFAOYSA-N -1 0 273.332 2.956 50 30 CFEARM CC[C@H](C)S(=O)(=O)[N-]C(=O)CCc1cccs1 ZINC000097107194 375520041 /nfs/dbraw/zinc/52/00/41/375520041.db2.gz MLEQSLUDBQJYRF-VIFPVBQESA-N -1 0 275.395 2.766 50 30 CFEARM COc1ccc(N=Cc2c([O-])c3ccccc3oc2=O)cc1 ZINC000100292627 375618152 /nfs/dbraw/zinc/61/81/52/375618152.db2.gz ITODFOOYLQFCEK-UVTDQMKNSA-N -1 0 295.294 2.793 50 30 CFEARM COc1cccc(/C=C/C(=O)c2c([O-])cc(C)oc2=O)c1 ZINC000100291762 375618310 /nfs/dbraw/zinc/61/83/10/375618310.db2.gz FPYOYUOJCREVBO-VOTSOKGWSA-N -1 0 286.283 2.559 50 30 CFEARM O=C([O-])[C@H](/N=C\c1ccccc1O)c1ccccc1 ZINC000104211132 375774878 /nfs/dbraw/zinc/77/48/78/375774878.db2.gz ARFOXNLXIVCEMA-KWZJRMENSA-N -1 0 255.273 2.637 50 30 CFEARM O=C([N-]S(=O)(=O)CC1CC1)[C@H]1CCCc2ccccc21 ZINC000073539148 393651690 /nfs/dbraw/zinc/65/16/90/393651690.db2.gz YVZMDOYVBUSBHN-AWEZNQCLSA-N -1 0 293.388 2.803 50 30 CFEARM CCn1cc(C([O-])=C(C#N)c2nc(C(C)C)cs2)cn1 ZINC000080457238 393726336 /nfs/dbraw/zinc/72/63/36/393726336.db2.gz DRIARVFYYZYPGE-NSHDSACASA-N -1 0 288.376 2.973 50 30 CFEARM CC(=O)[N-]S(=O)(=O)c1ccc(F)cc1C(F)(F)F ZINC000096404658 393821356 /nfs/dbraw/zinc/82/13/56/393821356.db2.gz PFAYVWFORWQUFO-UHFFFAOYSA-N -1 0 285.218 2.510 50 30 CFEARM Cc1ccccc1[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1CC1 ZINC000096420380 393828245 /nfs/dbraw/zinc/82/82/45/393828245.db2.gz JSGDUJGCROCVOX-ZIAGYGMSSA-N -1 0 293.388 2.795 50 30 CFEARM O=C([N-]S(=O)(=O)c1ccc(Cl)s1)c1ccco1 ZINC000046928670 397583275 /nfs/dbraw/zinc/58/32/75/397583275.db2.gz ULWFJAZLHRBENR-UHFFFAOYSA-N -1 0 291.737 2.688 50 30 CFEARM Cc1ccc(C([O-])=C(C#N)C(=O)N2CCCCC2)cc1C ZINC000103502493 397595275 /nfs/dbraw/zinc/59/52/75/397595275.db2.gz XMIUAAKJSOEOJD-OAHLLOKOSA-N -1 0 284.359 2.638 50 30 CFEARM N#Cc1ccccc1OCc1ccc(C(=O)[O-])cc1 ZINC000004820355 170023381 /nfs/dbraw/zinc/02/33/81/170023381.db2.gz DQPKEZXWFVJUKN-UHFFFAOYSA-N -1 0 253.257 2.835 50 30 CFEARM O=C([O-])C(C(=O)c1ccccc1)=C1Nc2ccccc2N1 ZINC000005517602 170107028 /nfs/dbraw/zinc/10/70/28/170107028.db2.gz HYJYKNZGSJWCCH-UHFFFAOYSA-N -1 0 280.283 2.703 50 30 CFEARM O=C(Nc1ccccc1)[C@@]12C[C@@H]1/C(=N/[O-])c1ccccc1O2 ZINC000007999025 170313202 /nfs/dbraw/zinc/31/32/02/170313202.db2.gz FPXPIEZPAXSELW-UYFJIRQKSA-N -1 0 294.310 2.655 50 30 CFEARM Cc1[n-]n(-c2nc3ccccc3s2)c(=O)c1CCC#N ZINC000009418880 170375980 /nfs/dbraw/zinc/37/59/80/170375980.db2.gz HGTVTJWWZHYAQS-UHFFFAOYSA-N -1 0 284.344 2.540 50 30 CFEARM O=C([O-])Cc1ccc(/C(=N\O)c2cccs2)s1 ZINC000022590996 171393500 /nfs/dbraw/zinc/39/35/00/171393500.db2.gz DUINQMGMVVHVGH-QXMHVHEDSA-N -1 0 267.331 2.663 50 30 CFEARM Cc1cccc2c1NC(=O)/C2=N\c1ccc(C(=O)[O-])cc1 ZINC000004474189 302059354 /nfs/dbraw/zinc/05/93/54/302059354.db2.gz BJNMUYOXIRUJBT-UHFFFAOYSA-N -1 0 280.283 2.766 50 30 CFEARM N#Cc1c(=O)[n-]c(-c2ccco2)cc1-c1ccco1 ZINC000000157415 303173948 /nfs/dbraw/zinc/17/39/48/303173948.db2.gz ARMMSYKNUYSKMA-UHFFFAOYSA-N -1 0 252.229 2.767 50 30 CFEARM N#Cc1cc(C(=O)[O-])cc(C(F)F)c1Br ZINC000263624840 303180130 /nfs/dbraw/zinc/18/01/30/303180130.db2.gz UPUASEPYKDCXFO-UHFFFAOYSA-N -1 0 276.036 2.957 50 30 CFEARM N#Cc1ccc(NC(=O)c2ccccc2C(=O)[O-])cc1 ZINC000000038838 303195346 /nfs/dbraw/zinc/19/53/46/303195346.db2.gz UJQQFTZEYPBVHS-UHFFFAOYSA-N -1 0 266.256 2.509 50 30 CFEARM O=C1c2ccccc2C(=O)C1=C([O-])C=Cc1ccccc1 ZINC000104207278 303524862 /nfs/dbraw/zinc/52/48/62/303524862.db2.gz YXFGAICZGGUTCL-KHPPLWFESA-N -1 0 276.291 2.964 50 30 CFEARM CCOCCCC(=O)[N-]S(=O)(=O)c1ccc(C)c(C)c1 ZINC000048474604 521678198 /nfs/dbraw/zinc/67/81/98/521678198.db2.gz NWZZSOORVKWTFE-UHFFFAOYSA-N -1 0 299.392 2.765 50 30 CFEARM O=C([O-])C1CCC(NC(=O)c2scnc2Cl)CC1 ZINC000328591379 527559969 /nfs/dbraw/zinc/55/99/69/527559969.db2.gz VSZQZEFFAOVZPB-UHFFFAOYSA-N -1 0 288.756 2.745 50 30 CFEARM CCCCCCCSc1n[nH]c(=O)[n-]c1=S ZINC000001799356 528137086 /nfs/dbraw/zinc/13/70/86/528137086.db2.gz NKWRBEDQEPQZIW-UHFFFAOYSA-N -1 0 259.400 2.890 50 30 CFEARM COc1cc([O-])c(C(=O)/C=C/Cc2ccco2)c(OC)c1 ZINC000002510900 230367247 /nfs/dbraw/zinc/36/72/47/230367247.db2.gz SGGXBCXKPQUUSX-XVNBXDOJSA-N -1 0 288.299 2.984 50 30 CFEARM Cc1cc(S(=O)(=O)[N-]C(=O)c2ccsc2)c(C)o1 ZINC000097035226 185157021 /nfs/dbraw/zinc/15/70/21/185157021.db2.gz GSFGLMKHAQVAMG-UHFFFAOYSA-N -1 0 285.346 2.651 50 30 CFEARM Cc1occc1C(=O)C(C#N)=C([O-])c1cccs1 ZINC000103259714 185823408 /nfs/dbraw/zinc/82/34/08/185823408.db2.gz QEGGJMJFUZILHS-SNVBAGLBSA-N -1 0 259.286 2.855 50 30 CFEARM Cc1ccc(C([O-])=C(C#N)C(=O)NCc2ccccc2)s1 ZINC000103503495 185846630 /nfs/dbraw/zinc/84/66/30/185846630.db2.gz YENKMNWBXMLQFI-CYBMUJFWSA-N -1 0 298.367 2.695 50 30 CFEARM C[C@H]1CCC[C@@]1(C#N)NC(=O)c1cc(F)c(F)c([O-])c1F ZINC000195561578 348146886 /nfs/dbraw/zinc/14/68/86/348146886.db2.gz GENYUEBLUPGBFR-WJWGPLDTSA-N -1 0 298.264 2.622 50 30 CFEARM N#Cc1ccc(C=NNc2ccc(C(=O)[O-])cc2)cc1 ZINC000606347265 351263657 /nfs/dbraw/zinc/26/36/57/351263657.db2.gz ZOGFCHGEJFIHNH-UHFFFAOYSA-N -1 0 265.272 2.702 50 30 CFEARM O=C(C(=N[O-])C(=O)c1ccccc1)c1ccccc1 ZINC000000346937 371590892 /nfs/dbraw/zinc/59/08/92/371590892.db2.gz MWISEGXUQFVTPO-UHFFFAOYSA-N -1 0 253.257 2.582 50 30 CFEARM S=c1[n-]nc(SCC#Cc2ccccc2)s1 ZINC000002313385 371722231 /nfs/dbraw/zinc/72/22/31/371722231.db2.gz LNOVZJFBUSHQLL-UHFFFAOYSA-N -1 0 264.400 2.971 50 30 CFEARM O=C([N-]S(=O)(=O)c1ccccc1)c1ccccc1F ZINC000002709242 371748236 /nfs/dbraw/zinc/74/82/36/371748236.db2.gz ABCBGTPDCCYPKV-UHFFFAOYSA-N -1 0 279.292 2.519 50 30 CFEARM Cc1ccc(S(=O)(=O)Oc2ccc(/C=N/[O-])cc2)cc1 ZINC000003112542 371773644 /nfs/dbraw/zinc/77/36/44/371773644.db2.gz SWDMJPAJFORXTD-XNTDXEJSSA-N -1 0 291.328 2.571 50 30 CFEARM Cc1ccc(C)c(C=CC([O-])=C2C(=O)C=C(C)OC2=O)c1 ZINC000003549160 371807836 /nfs/dbraw/zinc/80/78/36/371807836.db2.gz RUEBLLMGVZUQIU-MOEXGYKKSA-N -1 0 284.311 2.532 50 30 CFEARM Cc1cc([O-])c(C(=O)/C=C/c2cccs2)c(=O)o1 ZINC000003997684 371827636 /nfs/dbraw/zinc/82/76/36/371827636.db2.gz ZGRSHXIJYSUSRK-SNAWJCMRSA-N -1 0 262.286 2.611 50 30 CFEARM COc1ccc(/C=C/C(=O)c2ccc(O)c(C(=O)[O-])c2)cc1 ZINC000004528977 371862662 /nfs/dbraw/zinc/86/26/62/371862662.db2.gz VQHPMNQHSCDLLS-XBXARRHUSA-N -1 0 298.294 2.995 50 30 CFEARM CCCc1ccc(C#N)c(SC(C)(C)C(=O)[O-])n1 ZINC000004693891 371873261 /nfs/dbraw/zinc/87/32/61/371873261.db2.gz BMQRLRFZGXWJHM-UHFFFAOYSA-N -1 0 264.350 2.861 50 30 CFEARM C=CCn1c(C)cs/c1=N\c1ccc(C(=O)[O-])cc1 ZINC000012590080 371978133 /nfs/dbraw/zinc/97/81/33/371978133.db2.gz ILQDDPZTNZNHRH-PFONDFGASA-N -1 0 274.345 2.975 50 30 CFEARM Cc1[n-]n(-c2ccccc2)c(=O)c1N=Nc1ccc(O)cc1 ZINC000013563318 372031892 /nfs/dbraw/zinc/03/18/92/372031892.db2.gz ZUQORWBPKGLPGA-SDXDJHTJSA-N -1 0 294.314 2.583 50 30 CFEARM C[C@@H]1CCCC(=CNc2ccc(C(=O)[O-])c(O)c2)C1=O ZINC000013751689 372047999 /nfs/dbraw/zinc/04/79/99/372047999.db2.gz HYLACMFUAOMQJL-NCXKZPMSSA-N -1 0 275.304 2.775 50 30 CFEARM COc1ccc(C(=O)[O-])c(OCc2ccc(C#N)cc2)c1 ZINC000013084002 372012905 /nfs/dbraw/zinc/01/29/05/372012905.db2.gz OSDPIXQZMKMPEC-UHFFFAOYSA-N -1 0 283.283 2.844 50 30 CFEARM C=CCN1C(=O)[N-]C(=O)C(=CC=CNc2ccccc2)C1=O ZINC000020023934 372219411 /nfs/dbraw/zinc/21/94/11/372219411.db2.gz QRTMCECGDOUPPM-ONRCZQTBSA-N -1 0 297.314 2.643 50 30 CFEARM CCC[C@@H](C)S(=O)(=O)[N-]C(=O)CCC(F)(F)F ZINC000095410949 375434317 /nfs/dbraw/zinc/43/43/17/375434317.db2.gz FMWMKBLMOJQQBI-SSDOTTSWSA-N -1 0 275.292 2.804 50 30 CFEARM CC[C@H](C)S(=O)(=O)[N-]C(=O)c1coc2ccccc12 ZINC000097107176 375519830 /nfs/dbraw/zinc/51/98/30/375519830.db2.gz SFDHEVSYVXCBJY-VIFPVBQESA-N -1 0 281.333 2.866 50 30 CFEARM C=C(N=c1cccc[nH]1)c1c([O-])c2ccccc2oc1=O ZINC000100835192 375629807 /nfs/dbraw/zinc/62/98/07/375629807.db2.gz BUICQSTXYUZRMD-UVTDQMKNSA-N -1 0 280.283 2.569 50 30 CFEARM N#Cc1cccc(S(=O)(=O)[N-]c2noc3ccccc32)c1 ZINC000170619592 379131048 /nfs/dbraw/zinc/13/10/48/379131048.db2.gz VZGBTYVAQGVUKD-UHFFFAOYSA-N -1 0 299.311 2.500 50 30 CFEARM Cc1[n-]n(-c2ccccc2)c(=O)c1C=Nc1cccc(C)n1 ZINC000409415388 380957106 /nfs/dbraw/zinc/95/71/06/380957106.db2.gz DVGZPVDSBQDVSO-WOJGMQOQSA-N -1 0 292.342 2.928 50 30 CFEARM CC1CCC(=Nn2c(=S)[n-]nc2C(F)(F)F)CC1 ZINC000005686207 393462381 /nfs/dbraw/zinc/46/23/81/393462381.db2.gz TZZDDOXGLGOWKX-UHFFFAOYSA-N -1 0 278.303 3.000 50 30 CFEARM Cc1noc(C)c1S(=O)(=O)[N-]C(=O)CC1=CCCCC1 ZINC000096404646 393821730 /nfs/dbraw/zinc/82/17/30/393821730.db2.gz ZWGCOTKBMLTXBM-UHFFFAOYSA-N -1 0 298.364 2.827 50 30 CFEARM O=C([O-])c1ccc(/N=C/c2ccc([N+](=O)[O-])o2)cc1 ZINC000033640519 543000387 /nfs/dbraw/zinc/00/03/87/543000387.db2.gz UAAOVFUSFWGWGB-NTUHNPAUSA-N -1 0 260.205 2.637 50 30 CFEARM C=C(C(=O)[O-])[C@@H]1CC[C@]2(C)CCC[C@@](C)(O)[C@@H]2C1 ZINC000000519249 397535479 /nfs/dbraw/zinc/53/54/79/397535479.db2.gz FXKCXGBBUBCRPU-RJZRQDKASA-N -1 0 252.354 2.985 50 30 biogenic,in-vitro CFEARM Cc1cc(C)cc(C([O-])=C(C#N)C(=O)C2CCC2)c1 ZINC000102135196 397593920 /nfs/dbraw/zinc/59/39/20/397593920.db2.gz UOBBGFLNAFXHET-CQSZACIVSA-N -1 0 255.317 2.995 50 30 CFEARM Cn1c(C=NNc2ccc(C(=O)[O-])cc2)nc2ccccc21 ZINC000004599456 169989016 /nfs/dbraw/zinc/98/90/16/169989016.db2.gz JHLFIHVCNGBQIZ-LICLKQGHSA-N -1 0 294.314 2.718 50 30 CFEARM CC(N=Nc1nc(C(=O)[O-])cs1)c1ccccc1 ZINC000004713567 170003572 /nfs/dbraw/zinc/00/35/72/170003572.db2.gz LJXINQVACWICIW-RIYZIHGNSA-N -1 0 261.306 2.677 50 30 CFEARM Cc1cccc2c1nc1[n-]c(NN=Cc3ccco3)nnc2-1 ZINC000004738326 170008338 /nfs/dbraw/zinc/00/83/38/170008338.db2.gz XJGWSMTUSJRZQG-PXNMLYILSA-N -1 0 292.302 2.854 50 30 CFEARM Cc1ccc(C=Nn2c(=S)[n-]nc2C(F)F)s1 ZINC000008551016 170340034 /nfs/dbraw/zinc/34/00/34/170340034.db2.gz FFJXKYXBYBCQDG-UUILKARUSA-N -1 0 274.321 2.757 50 30 CFEARM CC1=CC(=O)C(=C([O-])C=Cc2ccc(Cl)cc2)C(=O)O1 ZINC000021475696 171304186 /nfs/dbraw/zinc/30/41/86/171304186.db2.gz XUCGYWMEZZRXCD-BTKRWWFXSA-N -1 0 290.702 2.568 50 30 CFEARM CC(C)c1c(-c2ccccc2)nc2c(C#N)c[n-]n2c1=O ZINC000328578212 260041404 /nfs/dbraw/zinc/04/14/04/260041404.db2.gz DHXKRMSKXLDZGY-UHFFFAOYSA-N -1 0 278.315 2.685 50 30 in-vitro CFEARM CC1(C)CC(=O)C(=CNc2ccccc2C(=O)[O-])C(=O)C1 ZINC000100731446 280890125 /nfs/dbraw/zinc/89/01/25/280890125.db2.gz BYSUDASOSGOPPF-UHFFFAOYSA-N -1 0 287.315 2.639 50 30 CFEARM N#Cc1cc(C(F)F)cc(C(=O)[O-])c1Br ZINC000263624041 303180454 /nfs/dbraw/zinc/18/04/54/303180454.db2.gz MXSFUNRDDHBBSR-UHFFFAOYSA-N -1 0 276.036 2.957 50 30 CFEARM N#Cc1ccc(-c2nc3ccc(Cl)cc3c(=O)n2[O-])cc1 ZINC000008378748 303186972 /nfs/dbraw/zinc/18/69/72/303186972.db2.gz KDIFALAKCZPDKK-UHFFFAOYSA-N -1 0 297.701 2.826 50 30 CFEARM N#Cc1ccc(N=Cc2c([O-])c3ccccc3oc2=O)cc1 ZINC000100856178 303192350 /nfs/dbraw/zinc/19/23/50/303192350.db2.gz IZICVYRWNBBCMV-GXDHUFHOSA-N -1 0 290.278 2.656 50 30 CFEARM O=C1c2ccccc2C(=O)C1=C([O-])C=Cc1ccco1 ZINC000100370916 303518132 /nfs/dbraw/zinc/51/81/32/303518132.db2.gz KDHIKSJDTLPCPE-BQYQJAHWSA-N -1 0 266.252 2.557 50 30 CFEARM N#Cc1cnccc1/C=C/c1cc([O-])ccc1[N+](=O)[O-] ZINC000390834609 324524634 /nfs/dbraw/zinc/52/46/34/324524634.db2.gz IDQNNDRLNPRODQ-OWOJBTEDSA-N -1 0 267.244 2.737 50 30 CFEARM Cc1ccc(CN=Nc2ccc(C(=O)[O-])cn2)cc1 ZINC000067321035 525963921 /nfs/dbraw/zinc/96/39/21/525963921.db2.gz ITZLEZJDIPBZBI-LZYBPNLTSA-N -1 0 255.277 2.534 50 30 CFEARM C=CC/C(=C/c1cc(OC)c(OC)c(OC)c1)C(=O)[O-] ZINC000223817996 348175436 /nfs/dbraw/zinc/17/54/36/348175436.db2.gz MYLSVBJPATYTOW-XFFZJAGNSA-N -1 0 278.304 2.757 50 30 CFEARM C=CC[C@]1(C(=O)[O-])CCCN(C(=O)c2sccc2C)C1 ZINC000091548249 180188414 /nfs/dbraw/zinc/18/84/14/180188414.db2.gz ISIPSQGILJPJPP-HNNXBMFYSA-N -1 0 293.388 2.940 50 30 CFEARM N#Cc1ccc(C(=O)[O-])nc1/C=C\c1cccnc1Cl ZINC000606442977 351270166 /nfs/dbraw/zinc/27/01/66/351270166.db2.gz DIGIKLADJYCOIW-HYXAFXHYSA-N -1 0 285.690 2.870 50 30 CFEARM NC(=CC(=O)c1ccccc1[O-])C(Cl)(Cl)Cl ZINC000000286843 371578352 /nfs/dbraw/zinc/57/83/52/371578352.db2.gz OYVUKFBTWAHZAM-UITAMQMPSA-N -1 0 280.538 2.788 50 30 CFEARM O=C([O-])Cc1ccc(/C(=N\O)c2ccccc2)s1 ZINC000000291810 371579790 /nfs/dbraw/zinc/57/97/90/371579790.db2.gz ABOQOKLVSWHURM-YPKPFQOOSA-N -1 0 261.302 2.602 50 30 CFEARM Cn1c2ccccc2nc1C(C#N)=C([O-])c1ccco1 ZINC000001279904 371665203 /nfs/dbraw/zinc/66/52/03/371665203.db2.gz MSCSNIHWQWHBID-JTQLQIEISA-N -1 0 265.272 2.656 50 30 CFEARM Cc1ccc(S(=O)(=O)[N-]C(=O)c2ccccc2C)cc1 ZINC000000613022 371644803 /nfs/dbraw/zinc/64/48/03/371644803.db2.gz LVGOSRSGAWSLMB-UHFFFAOYSA-N -1 0 289.356 2.997 50 30 CFEARM C=CCNC(=O)C[C@@H](C)[C@H](CCCCC)C(=O)[O-] ZINC000002294924 371722410 /nfs/dbraw/zinc/72/24/10/371722410.db2.gz UMQNEISULVSVQF-NEPJUHHUSA-N -1 0 255.358 2.596 50 30 CFEARM N#CC(=C([O-])c1ccco1)c1nc2ccccc2[nH]1 ZINC000003128853 371774039 /nfs/dbraw/zinc/77/40/39/371774039.db2.gz DREOBWVEOKBSMQ-SECBINFHSA-N -1 0 251.245 2.646 50 30 CFEARM N#Cc1ccc(CSc2ncccc2C(=O)[O-])cc1 ZINC000004248030 371844162 /nfs/dbraw/zinc/84/41/62/371844162.db2.gz YKNRZJFRBKFRLZ-UHFFFAOYSA-N -1 0 270.313 2.944 50 30 CFEARM CSC1=N/C(=C\c2ccc(C(=O)[O-])cc2)C(=O)S1 ZINC000004660066 371871609 /nfs/dbraw/zinc/87/16/09/371871609.db2.gz HBHRNIHMLYKCCX-TWGQIWQCSA-N -1 0 279.342 2.718 50 30 CFEARM S=c1[n-]nc(-c2cccnc2)n1N=Cc1ccccc1 ZINC000013115290 372014756 /nfs/dbraw/zinc/01/47/56/372014756.db2.gz XFMJRYRGRQJCRR-CXUHLZMHSA-N -1 0 281.344 2.885 50 30 CFEARM N#Cc1ccsc1NC(=O)CC1(C(=O)[O-])CCCC1 ZINC000016482464 372106714 /nfs/dbraw/zinc/10/67/14/372106714.db2.gz VEFUWNDQPZPILI-UHFFFAOYSA-N -1 0 278.333 2.593 50 30 CFEARM Cc1ccc([N-]S(=O)(=O)c2ccccc2C#N)cc1F ZINC000016130538 372099877 /nfs/dbraw/zinc/09/98/77/372099877.db2.gz ACTXDSIJHGJAHW-UHFFFAOYSA-N -1 0 290.319 2.807 50 30 CFEARM Cc1ccc(/N=C/c2cc([N+](=O)[O-])ccc2[O-])nc1 ZINC000028617085 372368000 /nfs/dbraw/zinc/36/80/00/372368000.db2.gz UNWXSSWJLPBXRZ-OVCLIPMQSA-N -1 0 257.249 2.754 50 30 CFEARM O=c1c(/C=N/[O-])c(Sc2ccccc2)nc2ccccn12 ZINC000100862603 375629960 /nfs/dbraw/zinc/62/99/60/375629960.db2.gz KLHHRUHYHCDARW-MHWRWJLKSA-N -1 0 297.339 2.654 50 30 CFEARM O=c1oc2ccccc2c([O-])c1C=Nc1ccccc1F ZINC000100642455 375625640 /nfs/dbraw/zinc/62/56/40/375625640.db2.gz ZGSPFUMIMNRCQE-LUAWRHEFSA-N -1 0 283.258 2.923 50 30 CFEARM O=C(/C=C/c1ccc([O-])c([N+](=O)[O-])c1)c1cncc(F)c1 ZINC000150950028 378282685 /nfs/dbraw/zinc/28/26/85/378282685.db2.gz GHQQJMAWNATFRZ-HNQUOIGGSA-N -1 0 288.234 2.731 50 30 CFEARM CCOCCCC(=O)[N-]S(=O)(=O)c1ccc(C)s1 ZINC000048518260 412907243 /nfs/dbraw/zinc/90/72/43/412907243.db2.gz AMVTVDGJLDMCCC-UHFFFAOYSA-N -1 0 291.394 2.518 50 30 CFEARM CCCCC(=O)[N-]S(=O)(=O)c1cccc2nsnc21 ZINC000048519872 412907762 /nfs/dbraw/zinc/90/77/62/412907762.db2.gz NKALJMKYVXXEPF-UHFFFAOYSA-N -1 0 299.377 2.527 50 30 CFEARM N#Cc1ccc(/C=C/c2cc([O-])ccc2[N+](=O)[O-])nc1 ZINC000178724175 380479928 /nfs/dbraw/zinc/47/99/28/380479928.db2.gz YWZCWBCEHJCMSB-DUXPYHPUSA-N -1 0 267.244 2.737 50 30 CFEARM Cc1nc(S[C@@H](C)C(=O)[O-])c(C#N)c(C)c1Cl ZINC000000110922 169539595 /nfs/dbraw/zinc/53/95/95/169539595.db2.gz WSTMMZAZOHLFLK-ZETCQYMHSA-N -1 0 270.741 2.789 50 30 CFEARM Cc1[n-]n(-c2ccccc2)c(=O)c1C=Nc1ccc(C)cn1 ZINC000409415304 380957549 /nfs/dbraw/zinc/95/75/49/380957549.db2.gz AAXULIVARSMPAO-YBFXNURJSA-N -1 0 292.342 2.928 50 30 CFEARM CC(C)(C#N)c1ccc(-c2cncc(C(=O)[O-])n2)cc1 ZINC000215209475 382778058 /nfs/dbraw/zinc/77/80/58/382778058.db2.gz PVVOMRDKUZWFPP-UHFFFAOYSA-N -1 0 267.288 2.643 50 30 CFEARM O=C([O-])c1ccc2c(c1)C(=O)/C(=C/c1ccccc1)C2=O ZINC000002339893 304251943 /nfs/dbraw/zinc/25/19/43/304251943.db2.gz KAAZONMQZCIBTC-RIYZIHGNSA-N -1 0 278.263 2.847 50 30 CFEARM Cc1cc(NC(=O)c2cccc(C#N)c2)ccc1C(=O)[O-] ZINC000044749842 393567099 /nfs/dbraw/zinc/56/70/99/393567099.db2.gz HSXJUYRQZOTBBQ-UHFFFAOYSA-N -1 0 280.283 2.817 50 30 CFEARM CC(C)(C)CCCC(=O)[N-]S(=O)(=O)CC1CC1 ZINC000073538981 393651874 /nfs/dbraw/zinc/65/18/74/393651874.db2.gz DRVCJMYOEVRCJL-UHFFFAOYSA-N -1 0 261.387 2.899 50 30 CFEARM CC(C)=C[C@@H]1[C@@H](C(=O)C(C#N)=C([O-])c2nccn2C)C1(C)C ZINC000230231663 393778294 /nfs/dbraw/zinc/77/82/94/393778294.db2.gz WWTYEBSGNHZYCD-XQQFMLRXSA-N -1 0 299.374 2.550 50 30 CFEARM Cc1cc(C)cc(C=CC([O-])=C2C(=O)C=C(C)OC2=O)c1 ZINC000104150760 397595895 /nfs/dbraw/zinc/59/58/95/397595895.db2.gz RNMFNJCMYYZCPP-YIEVGGLXSA-N -1 0 284.311 2.532 50 30 CFEARM O=[N+]([O-])c1cc(C=Nc2ccc3n[nH]cc3c2)ccc1[O-] ZINC000035406339 172177016 /nfs/dbraw/zinc/17/70/16/172177016.db2.gz LQGUAFVIMRAQSQ-VIZOYTHASA-N -1 0 282.259 2.927 50 30 CFEARM O=C1Nc2cc3oc4ccccc4c3cc2/C1=N/[O-] ZINC000006000127 304689149 /nfs/dbraw/zinc/68/91/49/304689149.db2.gz RXRWHZUDKAXLEQ-UHFFFAOYSA-N -1 0 252.229 2.716 50 30 CFEARM Cc1cccc2c1NC(=O)/C2=N\c1ccccc1C(=O)[O-] ZINC000004474038 302059433 /nfs/dbraw/zinc/05/94/33/302059433.db2.gz BKCULIAKRGIZLH-UHFFFAOYSA-N -1 0 280.283 2.766 50 30 CFEARM N#Cc1c(=O)[n-]c(C(F)(F)F)cc1C(F)(F)F ZINC000062720738 303177821 /nfs/dbraw/zinc/17/78/21/303177821.db2.gz DGJXLZTURIWFSZ-UHFFFAOYSA-N -1 0 256.105 2.696 50 30 CFEARM COc1ccc(N=NC(C(C)=O)=C([O-])c2ccccc2)cc1 ZINC000004949130 533994394 /nfs/dbraw/zinc/99/43/94/533994394.db2.gz AOLJRNHLDXIVGQ-KNTRCKAVSA-N -1 0 296.326 2.935 50 30 CFEARM Cc1ccc2c(c1)C(=N[O-])C(=O)[N+]2CCOc1ccccc1 ZINC000343516975 534400081 /nfs/dbraw/zinc/40/00/81/534400081.db2.gz SQCNFGICHNTWNR-UHFFFAOYSA-N -1 0 296.326 2.564 50 30 CFEARM CCCC(=O)[N-]S(=O)(=O)c1ccc(Cl)cc1F ZINC000049135724 521658400 /nfs/dbraw/zinc/65/84/00/521658400.db2.gz AUNWRQFVMFZUHL-UHFFFAOYSA-N -1 0 279.720 2.924 50 30 CFEARM CC[C@@H](C)S(=O)(=O)[N-]C(=O)CCc1cccs1 ZINC000097107193 522273730 /nfs/dbraw/zinc/27/37/30/522273730.db2.gz MLEQSLUDBQJYRF-SECBINFHSA-N -1 0 275.395 2.766 50 30 CFEARM O=C(C=Cc1cccc2nccn21)c1sccc1[O-] ZINC000170601416 230395262 /nfs/dbraw/zinc/39/52/62/230395262.db2.gz WAARUOXIEGZKHR-SNAWJCMRSA-N -1 0 270.313 2.998 50 30 CFEARM CC(=NNc1ccccc1)/C(=N/[O-])C(=O)Nc1ccccc1 ZINC000084460077 178890687 /nfs/dbraw/zinc/89/06/87/178890687.db2.gz IQRAHLCXWWBGLE-ULERMCTBSA-N -1 0 296.330 2.943 50 30 CFEARM Cc1cccc(C(=O)[N-]S(=O)(=O)C2CCCC2)c1 ZINC000079064986 347287995 /nfs/dbraw/zinc/28/79/95/347287995.db2.gz IWTKOKIMSWUEBY-UHFFFAOYSA-N -1 0 267.350 2.572 50 30 CFEARM C[C@@H]1CCC[C@]1(C#N)NC(=O)c1cc(F)c(F)c([O-])c1F ZINC000195561580 348146920 /nfs/dbraw/zinc/14/69/20/348146920.db2.gz GENYUEBLUPGBFR-NXSYQRQQSA-N -1 0 298.264 2.622 50 30 CFEARM Cc1ccc([N-]S(=O)(=O)c2ccccc2C#N)cc1C ZINC000000074839 371522897 /nfs/dbraw/zinc/52/28/97/371522897.db2.gz VZISBXMGFUTCKO-UHFFFAOYSA-N -1 0 286.356 2.976 50 30 CFEARM N#CC(=C([O-])c1ccco1)c1nc2ccccc2[nH]1 ZINC000000134461 371539532 /nfs/dbraw/zinc/53/95/32/371539532.db2.gz DREOBWVEOKBSMQ-VIFPVBQESA-N -1 0 251.245 2.646 50 30 CFEARM Cn1c2ccccc2nc1C(C#N)=C([O-])c1ccco1 ZINC000001279905 371664383 /nfs/dbraw/zinc/66/43/83/371664383.db2.gz MSCSNIHWQWHBID-SNVBAGLBSA-N -1 0 265.272 2.656 50 30 CFEARM O=C(/C=N/[O-])Nc1ccc2oc3ccccc3c2c1 ZINC000000524577 371634738 /nfs/dbraw/zinc/63/47/38/371634738.db2.gz VSTLRKGUPAWCBA-OVCLIPMQSA-N -1 0 254.245 2.985 50 30 CFEARM C#C[C@](C)(CC)OC([O-])=NC(=O)c1c(F)cccc1F ZINC000002161448 371717273 /nfs/dbraw/zinc/71/72/73/371717273.db2.gz FIZMVIFLFWKNKN-CQSZACIVSA-N -1 0 281.258 2.633 50 30 CFEARM CCc1nc(SCC(=O)[O-])c(C#N)c2c1CCCC2 ZINC000004116470 371833972 /nfs/dbraw/zinc/83/39/72/371833972.db2.gz CRRQXMIAUUQUAU-UHFFFAOYSA-N -1 0 276.361 2.571 50 30 CFEARM C[C@H](Sc1nc2c(cc1C#N)CCCCC2)C(=O)[O-] ZINC000006369573 371888847 /nfs/dbraw/zinc/88/88/47/371888847.db2.gz GTJIZMKGRURWJC-VIFPVBQESA-N -1 0 276.361 2.787 50 30 CFEARM Cc1ccc(F)cc1[N-]S(=O)(=O)c1ccccc1C#N ZINC000012788950 371986733 /nfs/dbraw/zinc/98/67/33/371986733.db2.gz MKZMZLBCRYSXOL-UHFFFAOYSA-N -1 0 290.319 2.807 50 30 CFEARM N#Cc1ccccc1COc1cccc(C(=O)[O-])c1 ZINC000013013836 372010971 /nfs/dbraw/zinc/01/09/71/372010971.db2.gz RZXCBWFVNCPOMP-UHFFFAOYSA-N -1 0 253.257 2.835 50 30 CFEARM CCc1n[n-]c(=S)n1N=C(C)c1ccc([N+](=O)[O-])cc1 ZINC000094996974 375402461 /nfs/dbraw/zinc/40/24/61/375402461.db2.gz PYXUWXXQNICFAJ-NVNXTCNLSA-N -1 0 291.336 2.684 50 30 CFEARM C=CCCC(=O)[N-]S(=O)(=O)Cc1ccc(F)cc1 ZINC000095396879 375430270 /nfs/dbraw/zinc/43/02/70/375430270.db2.gz DJUVDKXSFVKWIS-UHFFFAOYSA-N -1 0 271.313 2.578 50 30 CFEARM CCC(CC)C(=O)[N-]S(=O)(=O)c1sc(C)nc1C ZINC000096446954 375487546 /nfs/dbraw/zinc/48/75/46/375487546.db2.gz PNCHTHTUJISUMA-UHFFFAOYSA-N -1 0 290.410 2.841 50 30 CFEARM Cc1nscc1C(=O)[N-]S(=O)(=O)[C@H](C)CC(C)C ZINC000097138789 375527147 /nfs/dbraw/zinc/52/71/47/375527147.db2.gz ABVFPSDEDUVIMV-MRVPVSSYSA-N -1 0 290.410 2.521 50 30 CFEARM O=C(C/C(=N\[O-])C(F)(F)C(F)F)c1ccccc1O ZINC000100758261 375628688 /nfs/dbraw/zinc/62/86/88/375628688.db2.gz IFWZTVMWSVYORW-CXUHLZMHSA-N -1 0 279.189 2.696 50 30 CFEARM Cc1ncccc1/C=C/C(=O)c1ccc([O-])c([N+](=O)[O-])c1 ZINC000136507398 378201728 /nfs/dbraw/zinc/20/17/28/378201728.db2.gz PUYYKPRFDCXYCM-GQCTYLIASA-N -1 0 284.271 2.900 50 30 CFEARM Cc1ccc(S(=O)(=O)[N-]C(=O)c2ccccc2)cc1 ZINC000000092231 169533391 /nfs/dbraw/zinc/53/33/91/169533391.db2.gz SGJFNRQZMRIAJP-UHFFFAOYSA-N -1 0 275.329 2.689 50 30 CFEARM CC(C)(C)C(=O)C=CNc1ccc(C(=O)[O-])c(O)c1 ZINC000000524028 169662068 /nfs/dbraw/zinc/66/20/68/169662068.db2.gz XHSADBSHXPPSDO-VOTSOKGWSA-N -1 0 263.293 2.631 50 30 CFEARM O=c1[nH]c2ccccc2c([O-])c1C=Nc1cccc(F)c1 ZINC000226760375 382831708 /nfs/dbraw/zinc/83/17/08/382831708.db2.gz KEJNNIMWFOXCOF-LCYFTJDESA-N -1 0 282.274 2.957 50 30 CFEARM CCCS(=O)(=O)[N-]C(=O)c1cccc(C(F)(F)F)c1 ZINC000096416215 256764544 /nfs/dbraw/zinc/76/45/44/256764544.db2.gz FLDQXLVKVNGVLY-UHFFFAOYSA-N -1 0 295.282 2.750 50 30 CFEARM O=C([O-])c1ccc(C=NNc2nc3ccccc3[nH]2)cc1 ZINC000004653461 393459649 /nfs/dbraw/zinc/45/96/49/393459649.db2.gz FRDPRSVGUKUCQI-CXUHLZMHSA-N -1 0 280.287 2.707 50 30 CFEARM Cc1ccc(C=CC(=O)[N-]S(=O)(=O)CC(C)C)o1 ZINC000071850175 393641013 /nfs/dbraw/zinc/64/10/13/393641013.db2.gz ICFMVNSVDIRHNX-VOTSOKGWSA-N -1 0 271.338 2.544 50 30 CFEARM C=CCNC(=O)C[C@@H](C)[C@@H](CCCCC)C(=O)[O-] ZINC000002294925 169784645 /nfs/dbraw/zinc/78/46/45/169784645.db2.gz UMQNEISULVSVQF-VXGBXAGGSA-N -1 0 255.358 2.596 50 30 CFEARM Cc1cc(SCC(=O)[O-])n2c3ccccc3nc2c1C#N ZINC000003888109 169920832 /nfs/dbraw/zinc/92/08/32/169920832.db2.gz RKEPKTZNDJGERT-UHFFFAOYSA-N -1 0 297.339 2.844 50 30 CFEARM N#Cc1ccc([N-]S(=O)(=O)c2ccc(F)cc2F)cc1 ZINC000007056079 170265132 /nfs/dbraw/zinc/26/51/32/170265132.db2.gz FABPVGLIJZJZSB-UHFFFAOYSA-N -1 0 294.282 2.637 50 30 CFEARM Cc1n[n-]c(NN=C2CCC(c3ccccc3)CC2)nc1=O ZINC000008044925 170315976 /nfs/dbraw/zinc/31/59/76/170315976.db2.gz LWNZMTMERWTGJP-UHFFFAOYSA-N -1 0 297.362 2.599 50 30 CFEARM N#Cc1cccc(S(=O)(=O)[N-]c2cc(F)cc(F)c2)c1 ZINC000009691531 170384188 /nfs/dbraw/zinc/38/41/88/170384188.db2.gz BHHBUTRSONJVFB-UHFFFAOYSA-N -1 0 294.282 2.637 50 30 CFEARM N#C[C@H](CC(=O)[O-])c1ccc(Br)cc1 ZINC000039953801 174177604 /nfs/dbraw/zinc/17/76/04/174177604.db2.gz AYOMFJWRKMHFBL-QMMMGPOBSA-N -1 0 254.083 2.531 50 30 CFEARM CS(=O)(=O)[N-]C(=O)CCc1ccc(Cl)c(Cl)c1 ZINC000078979028 177411462 /nfs/dbraw/zinc/41/14/62/177411462.db2.gz NKZMYYLWKQRUBD-UHFFFAOYSA-N -1 0 296.175 2.842 50 30 CFEARM Cc1cc(-c2ccc(Br)cc2)[n-]c(=O)c1C#N ZINC000002521036 278618402 /nfs/dbraw/zinc/61/84/02/278618402.db2.gz BRHFMMXFUPYJFH-UHFFFAOYSA-N -1 0 289.132 2.985 50 30 CFEARM Cc1cc(C)c(C=CC([O-])=C2C(=O)C=C(C)OC2=O)cc1C ZINC000102500284 301161239 /nfs/dbraw/zinc/16/12/39/301161239.db2.gz IHSYLMREHRFCQP-RTRPANQVSA-N -1 0 298.338 2.840 50 30 CFEARM N#Cc1cc(Br)c(C(=O)[O-])c(C(F)F)c1 ZINC000263623539 303179295 /nfs/dbraw/zinc/17/92/95/303179295.db2.gz IIIKVQGOOMJSIC-UHFFFAOYSA-N -1 0 276.036 2.957 50 30 CFEARM O=C1c2ccccc2O/C1=C\c1ccc([N+](=O)[O-])c([O-])c1 ZINC000299738144 329529339 /nfs/dbraw/zinc/52/93/39/329529339.db2.gz BFUIMRZWCNMAPC-ZSOIEALJSA-N -1 0 283.239 2.917 50 30 CFEARM C=CCn1cc(Oc2ccccc2)c(=O)c(C(=O)[O-])c1 ZINC000055413815 622950358 /nfs/dbraw/zinc/95/03/58/622950358.db2.gz NDRJXACSKHLZEX-UHFFFAOYSA-N -1 0 271.272 2.525 50 30 CFEARM C=C(Cl)CS(=O)(=O)[N-]C(=O)c1ccc(F)cc1C ZINC000097138946 185544966 /nfs/dbraw/zinc/54/49/66/185544966.db2.gz SXGONVAYUSEZHO-UHFFFAOYSA-N -1 0 291.731 2.521 50 30 CFEARM CC[C@H](C)C(=O)[N-]S(=O)(=O)c1ccc(C)c(N(C)C)c1 ZINC000084721321 540206917 /nfs/dbraw/zinc/20/69/17/540206917.db2.gz LPPLWSWAELCUIN-JTQLQIEISA-N -1 0 298.408 2.752 50 30 CFEARM C#C[C@@](C)(CC)OC([O-])=NC(=O)c1c(F)cccc1F ZINC000002161449 371717041 /nfs/dbraw/zinc/71/70/41/371717041.db2.gz FIZMVIFLFWKNKN-AWEZNQCLSA-N -1 0 281.258 2.633 50 30 CFEARM O=C([O-])c1ccccc1NC=C1C(=O)c2ccccc2C1=O ZINC000002561822 371736809 /nfs/dbraw/zinc/73/68/09/371736809.db2.gz DPTWWWKKMYNDHE-UHFFFAOYSA-N -1 0 293.278 2.760 50 30 CFEARM Cc1ccc(C)c(C=CC([O-])=C2C(=O)C=C(C)OC2=O)c1 ZINC000003549166 371807368 /nfs/dbraw/zinc/80/73/68/371807368.db2.gz RUEBLLMGVZUQIU-FYCOFBDGSA-N -1 0 284.311 2.532 50 30 CFEARM CCn1c(C)c(C(=O)c2ccccc2)c(C#N)c1C(=O)[O-] ZINC000004013875 371827839 /nfs/dbraw/zinc/82/78/39/371827839.db2.gz ROVYINASJAZCQT-UHFFFAOYSA-N -1 0 282.299 2.617 50 30 CFEARM N#Cc1ccsc1[N-]S(=O)(=O)c1ccc(F)cc1 ZINC000003997580 371827931 /nfs/dbraw/zinc/82/79/31/371827931.db2.gz NFLUCPVPPCRVIJ-UHFFFAOYSA-N -1 0 282.321 2.560 50 30 CFEARM N#CC(=C([O-])c1noc2c1CCCCC2)c1ccccn1 ZINC000097103238 375518294 /nfs/dbraw/zinc/51/82/94/375518294.db2.gz QLXPLNHKLHZEEY-LBPRGKRZSA-N -1 0 281.315 2.829 50 30 CFEARM Cc1ccc(C([O-])=Cc2nc3ccccc3[nH]c2=O)o1 ZINC000100142949 375613912 /nfs/dbraw/zinc/61/39/12/375613912.db2.gz PJHIXNOZKJZRGK-XYOKQWHBSA-N -1 0 268.272 2.719 50 30 CFEARM Cc1[n-]n(-c2ccccc2)c(=O)c1N=Nc1ccccc1 ZINC000100005555 375611973 /nfs/dbraw/zinc/61/19/73/375611973.db2.gz XGMTZZGLFGXDPS-OBGWFSINSA-N -1 0 278.315 2.877 50 30 CFEARM Cc1ccc(C([O-])=C(C#N)C(=O)C[C@@H]2CCOC2)c(C)c1 ZINC000102707525 375689379 /nfs/dbraw/zinc/68/93/79/375689379.db2.gz VMWFJYDLNMIHBM-DZGCQCFKSA-N -1 0 285.343 2.622 50 30 CFEARM CC(=O)c1ccc(-c2nc(C)c(C(=O)[O-])cc2C#N)cc1 ZINC000216415776 382783666 /nfs/dbraw/zinc/78/36/66/382783666.db2.gz JNFCEDSIEMNIIN-UHFFFAOYSA-N -1 0 280.283 2.830 50 30 CFEARM C(=NNc1nnc2c3ccccc3nc-2[n-]1)c1ccco1 ZINC000252634371 383423415 /nfs/dbraw/zinc/42/34/15/383423415.db2.gz WMVVNORQKKRDQN-UHFFFAOYSA-N -1 0 278.275 2.545 50 30 CFEARM CCOC(=O)C(Cl)=NNc1ccccc1Cl ZINC000252619886 383421798 /nfs/dbraw/zinc/42/17/98/383421798.db2.gz LTPRVINQSYJPIR-UHFFFAOYSA-N -1 0 261.108 2.867 50 30 CFEARM O=C([O-])c1ccc(NC=CC(=O)c2ccco2)cc1 ZINC000000616658 169675559 /nfs/dbraw/zinc/67/55/59/169675559.db2.gz ZEKVQJCKCLBDEH-BQYQJAHWSA-N -1 0 257.245 2.786 50 30 CFEARM C[C@H]1CCCc2sc(NC(=O)CCC(=O)[O-])c(C#N)c21 ZINC000000188230 393449751 /nfs/dbraw/zinc/44/97/51/393449751.db2.gz JSJJIXRTUMQSJY-QMMMGPOBSA-N -1 0 292.360 2.863 50 30 CFEARM COc1cc(C(=O)[O-])cc(-c2ccc(C#N)cc2)c1 ZINC000065349671 393630706 /nfs/dbraw/zinc/63/07/06/393630706.db2.gz OYUAQCQKKWSPFH-UHFFFAOYSA-N -1 0 253.257 2.932 50 30 CFEARM CC[C@H](C)Oc1ccccc1C=CC(=O)[N-]S(C)(=O)=O ZINC000096404474 393821376 /nfs/dbraw/zinc/82/13/76/393821376.db2.gz IHFBMAFTUNNBQS-JUDLJHIGSA-N -1 0 297.376 2.793 50 30 CFEARM Cc1ccc(C([O-])=C(C#N)C(=O)NCc2ccccc2)s1 ZINC000103503497 397595108 /nfs/dbraw/zinc/59/51/08/397595108.db2.gz YENKMNWBXMLQFI-ZDUSSCGKSA-N -1 0 298.367 2.695 50 30 CFEARM N#Cc1ccc(C(=O)[O-])nc1/C=C\c1ccsc1 ZINC000356232299 155190725 /nfs/dbraw/zinc/19/07/25/155190725.db2.gz XXUGWYSASVOKMQ-IWQZZHSRSA-N -1 0 256.286 2.883 50 30 CFEARM N#Cc1ccccc1NC(=O)Nc1ccc(C(=O)[O-])cc1 ZINC000003851014 169916746 /nfs/dbraw/zinc/91/67/46/169916746.db2.gz MFSSVCZYXFJYSR-UHFFFAOYSA-N -1 0 281.271 2.900 50 30 CFEARM O=C([O-])c1ccc(/N=C/c2ccc(O)cc2)cc1O ZINC000004794452 170018216 /nfs/dbraw/zinc/01/82/16/170018216.db2.gz OWQRYQGZSGEJHL-OVCLIPMQSA-N -1 0 257.245 2.547 50 30 CFEARM O=[N+]([O-])c1ccc([O-])c(/N=C/c2ccccc2O)c1 ZINC000004994662 170051519 /nfs/dbraw/zinc/05/15/19/170051519.db2.gz BCOROSGFRRAIGD-RIYZIHGNSA-N -1 0 258.233 2.757 50 30 CFEARM O=C(/C=C/c1ccc2c(c1)OCCO2)c1ccc(O)cc1[O-] ZINC000005677848 170127633 /nfs/dbraw/zinc/12/76/33/170127633.db2.gz MZVRJKHSDWQUAT-ORCRQEGFSA-N -1 0 298.294 2.765 50 30 CFEARM C=CCN1C(=O)S/C(=C/c2ccc(C(=O)[O-])cc2)C1=O ZINC000012343680 170477318 /nfs/dbraw/zinc/47/73/18/170477318.db2.gz GXSXRZHYMCEPNV-DHZHZOJOSA-N -1 0 289.312 2.607 50 30 CFEARM CCC(CC)S(=O)(=O)[N-]C(=O)c1ccsc1 ZINC000079102213 177433718 /nfs/dbraw/zinc/43/37/18/177433718.db2.gz RNSCVCWLIOKUIH-UHFFFAOYSA-N -1 0 261.368 2.571 50 30 CFEARM O=C1c2ccccc2OC/C1=C\c1ccc([O-])c([N+](=O)[O-])c1 ZINC000013137348 275031504 /nfs/dbraw/zinc/03/15/04/275031504.db2.gz USOVCFQFKSDYBC-YRNVUSSQSA-N -1 0 297.266 2.959 50 30 CFEARM C/C(=N\[O-])c1cc2cc(Br)ccc2oc1=O ZINC000013898547 275730641 /nfs/dbraw/zinc/73/06/41/275730641.db2.gz RKYDEELLDNWAII-AWNIVKPZSA-N -1 0 282.093 2.754 50 30 CFEARM N#Cc1ccc(-c2cccc(Br)c2)[n-]c1=O ZINC000011997351 279509114 /nfs/dbraw/zinc/50/91/14/279509114.db2.gz MSPOLTHQIOGHCA-UHFFFAOYSA-N -1 0 275.105 2.676 50 30 CFEARM Cc1ccccc1C=Nn1c(=S)[n-]nc1C(F)(F)F ZINC000005730777 281332573 /nfs/dbraw/zinc/33/25/73/281332573.db2.gz LGPSPDOJOHZPPH-GIDUJCDVSA-N -1 0 286.282 2.776 50 30 CFEARM N#Cc1c([O-])c2c(-c3ccc(F)cc3)csc2[nH]c1=O ZINC000028819349 303177675 /nfs/dbraw/zinc/17/76/75/303177675.db2.gz FXZKXWHZVPQTSB-UHFFFAOYSA-N -1 0 286.287 2.973 50 30 CFEARM CCCCC(=NNc1nnc(C)c(=O)[n-]1)c1ccccc1 ZINC000008735715 328980072 /nfs/dbraw/zinc/98/00/72/328980072.db2.gz GOGVHKPMDDBQDD-QGOAFFKASA-N -1 0 285.351 2.892 50 30 CFEARM CC(C)(C)CC(=O)[N-]S(=O)(=O)Cc1ccccc1 ZINC000048519361 518597392 /nfs/dbraw/zinc/59/73/92/518597392.db2.gz XNJFODAPEGKKMX-UHFFFAOYSA-N -1 0 269.366 2.909 50 30 CFEARM C[C@@H](CN(C)c1ccc(C(F)(F)F)c(C#N)c1)C(=O)[O-] ZINC000163849556 524576832 /nfs/dbraw/zinc/57/68/32/524576832.db2.gz WUHWRVZLFNPEBA-QMMMGPOBSA-N -1 0 286.253 2.734 50 30 CFEARM Cc1ccc(-c2ccsc2C(=O)[N-]S(C)(=O)=O)cc1 ZINC000048480160 525763685 /nfs/dbraw/zinc/76/36/85/525763685.db2.gz KXYLSEDGODXGJF-UHFFFAOYSA-N -1 0 295.385 2.988 50 30 CFEARM O=C([O-])c1cccc(/N=C/c2ccccc2O)c1O ZINC000004726829 526387449 /nfs/dbraw/zinc/38/74/49/526387449.db2.gz ZBULTGVWOUWFMA-OVCLIPMQSA-N -1 0 257.245 2.547 50 30 CFEARM Cn1ncc(Cl)c1/C=C/C(=O)c1csc(C(=O)[O-])c1 ZINC000122679521 647830955 /nfs/dbraw/zinc/83/09/55/647830955.db2.gz UYLSXUKKDNAHOP-NSCUHMNNSA-N -1 0 296.735 2.729 50 30 CFEARM CN(N=Cc1cc([N+](=O)[O-])ccc1[O-])c1ccccc1 ZINC000254616399 651093225 /nfs/dbraw/zinc/09/32/25/651093225.db2.gz OLHPHMNXKNGHBB-UHFFFAOYSA-N -1 0 271.276 2.771 50 30 CFEARM O=C([O-])CC1=C(c2ccc(-c3cc[nH]n3)cc2)CCC1=O ZINC000019300518 651288851 /nfs/dbraw/zinc/28/88/51/651288851.db2.gz KUZAQNPBZLKUQA-UHFFFAOYSA-N -1 0 282.299 2.668 50 30 CFEARM N#Cc1ccc([O-])c(NC(=O)[C@@H]2C[C@@H]2c2ccco2)c1 ZINC000096450048 230375669 /nfs/dbraw/zinc/37/56/69/230375669.db2.gz GKCBHCBNTWLCGZ-WDEREUQCSA-N -1 0 268.272 2.599 50 30 CFEARM O=C([O-])/C=C/C(=O)c1ccc2c3c(cccc31)CC2 ZINC000071772884 346923517 /nfs/dbraw/zinc/92/35/17/346923517.db2.gz OLAKIVCWXCQXPN-CMDGGOBGSA-N -1 0 252.269 2.762 50 30 CFEARM CC[C@@H](C)S(=O)(=O)[N-]C(=O)c1cccc2ncccc21 ZINC000097372403 347708356 /nfs/dbraw/zinc/70/83/56/347708356.db2.gz GRINUSZTSJOIFX-SNVBAGLBSA-N -1 0 292.360 2.668 50 30 CFEARM CC[C@H](C)S(=O)(=O)[N-]C(=O)c1cccc2ncccc21 ZINC000097372404 347708430 /nfs/dbraw/zinc/70/84/30/347708430.db2.gz GRINUSZTSJOIFX-JTQLQIEISA-N -1 0 292.360 2.668 50 30 CFEARM CC(C)C[C@H](C#N)NC(=O)c1ccc2[n-]c(=S)oc2c1 ZINC000170632313 348058424 /nfs/dbraw/zinc/05/84/24/348058424.db2.gz MNUGALKUEHKOPJ-SNVBAGLBSA-N -1 0 289.360 2.785 50 30 CFEARM N#C[C@@H]1CCC[C@H]1NC(=O)c1ccc2[n-]c(=S)oc2c1 ZINC000170651931 348058459 /nfs/dbraw/zinc/05/84/59/348058459.db2.gz KIPGVIAUGOCAOT-VHSXEESVSA-N -1 0 287.344 2.539 50 30 CFEARM O=C([O-])C1(NC(=O)c2scnc2Cl)CCCCC1 ZINC000328592046 304027288 /nfs/dbraw/zinc/02/72/88/304027288.db2.gz RFIXBPJCAMYCKH-UHFFFAOYSA-N -1 0 288.756 2.889 50 30 CFEARM Cc1ccccc1S(=O)(=O)[N-]C(=O)CCOCC(C)C ZINC000048426621 539937953 /nfs/dbraw/zinc/93/79/53/539937953.db2.gz OLVFTEDMJANEOF-UHFFFAOYSA-N -1 0 299.392 2.703 50 30 CFEARM C[C@]1(C#N)CCCN(Cc2cccc(C(=O)[O-])c2)C1 ZINC000670445448 540997083 /nfs/dbraw/zinc/99/70/83/540997083.db2.gz CPIGEUGQDSCKLE-OAHLLOKOSA-N -1 0 258.321 2.510 50 30 CFEARM CCOc1ccc(C2=CC(=O)[C@@H](CC(=O)[O-])CC2)cc1 ZINC000000238651 371564904 /nfs/dbraw/zinc/56/49/04/371564904.db2.gz HCEVAZPOBPZMDS-CYBMUJFWSA-N -1 0 274.316 2.923 50 30 CFEARM C=CC[C@@H]1C=CC[C@@H](CC=C)N1C(=O)CCC(=O)[O-] ZINC000000296323 371581925 /nfs/dbraw/zinc/58/19/25/371581925.db2.gz WBXPWEDSQDDQSJ-CHWSQXEVSA-N -1 0 263.337 2.529 50 30 CFEARM COc1cccc(C=NNc2cccc(C(=O)[O-])c2)c1O ZINC000003909385 371826004 /nfs/dbraw/zinc/82/60/04/371826004.db2.gz CUIRHQFSLHVILU-CXUHLZMHSA-N -1 0 286.287 2.545 50 30 CFEARM O=C1c2ccccc2C(=O)C(c2ccc([N+](=O)[O-])cc2)=C1[O-] ZINC000005080698 371877589 /nfs/dbraw/zinc/87/75/89/371877589.db2.gz LNOXMCSXGIDVIJ-UHFFFAOYSA-N -1 0 295.250 2.943 50 30 CFEARM Cc1cc(N=[N+]=[N-])nc([N-]S(=O)(=O)c2ccccc2)n1 ZINC000013424576 372026815 /nfs/dbraw/zinc/02/68/15/372026815.db2.gz SDKVZHUHUSEAAG-UHFFFAOYSA-N -1 0 290.308 2.528 50 30 CFEARM O=[N+]([O-])c1ccc([O-])c(C=Nc2ccc3n[nH]cc3c2)c1 ZINC000013576476 372034106 /nfs/dbraw/zinc/03/41/06/372034106.db2.gz HPRFFXMAJQULDX-CHHVJCJISA-N -1 0 282.259 2.927 50 30 CFEARM N#Cc1ccccc1[N-]S(=O)(=O)/C=C\c1ccccc1 ZINC000056677577 373567153 /nfs/dbraw/zinc/56/71/53/373567153.db2.gz WJIQOVPYFBOQRW-KHPPLWFESA-N -1 0 284.340 2.971 50 30 CFEARM N#Cc1ccc([O-])c(NC(=O)[C@H]2CCOc3ccccc32)c1 ZINC000095443678 375450951 /nfs/dbraw/zinc/45/09/51/375450951.db2.gz OGHJUXZMDNRSKE-ZDUSSCGKSA-N -1 0 294.310 2.769 50 30 CFEARM CN(C(=O)c1ccc([O-])c(Cl)c1)C1(C#N)CCC1 ZINC000097237034 375544907 /nfs/dbraw/zinc/54/49/07/375544907.db2.gz ZEMVHLSRAFOWOZ-UHFFFAOYSA-N -1 0 264.712 2.564 50 30 CFEARM O=[N+]([O-])c1cccc(/C=N/c2ccc([N+](=O)[O-])cc2[O-])c1 ZINC000100456092 375622073 /nfs/dbraw/zinc/62/20/73/375622073.db2.gz LCZCCUBBAXCVRY-RIYZIHGNSA-N -1 0 287.231 2.959 50 30 CFEARM Cc1cccc(C([O-])=CC(=O)C(=O)Nc2nccs2)c1 ZINC000100682924 375625952 /nfs/dbraw/zinc/62/59/52/375625952.db2.gz CDRCOHJWEFRGSC-WQLSENKSSA-N -1 0 288.328 2.715 50 30 CFEARM COc1ccc(C(=O)C=C([O-])C(F)(F)F)cc1OC ZINC000101774627 375654676 /nfs/dbraw/zinc/65/46/76/375654676.db2.gz FSJGPQVLROEHOE-WDZFZDKYSA-N -1 0 276.210 2.891 50 30 CFEARM Cc1cc([O-])c(C(=O)/C=C\c2cccs2)c(=O)o1 ZINC000103762129 375759269 /nfs/dbraw/zinc/75/92/69/375759269.db2.gz ZGRSHXIJYSUSRK-PLNGDYQASA-N -1 0 262.286 2.611 50 30 CFEARM C=C1CC[C@@H]([C@@H](C)C(=O)[O-])[C@H]2C=C(C(=O)OC)CC[C@H]12 ZINC000261492957 190039393 /nfs/dbraw/zinc/03/93/93/190039393.db2.gz QSWDROZZIFWYRS-ZZVYKPCYSA-N -1 0 278.348 2.799 50 30 CFEARM N#Cc1cc(Br)c(C(F)F)cc1C(=O)[O-] ZINC000263624189 190071201 /nfs/dbraw/zinc/07/12/01/190071201.db2.gz OENLPEMTQZCZAX-UHFFFAOYSA-N -1 0 276.036 2.957 50 30 CFEARM C#CCOc1ccc(C(=O)Nc2ccc(O)cc2F)cc1 ZINC000170593595 379120930 /nfs/dbraw/zinc/12/09/30/379120930.db2.gz DIPSIEJZDIGZRB-UHFFFAOYSA-N -1 0 285.274 2.796 50 30 CFEARM Cc1ccc(C(=O)[N-]S(=O)(=O)Cc2ccccc2)s1 ZINC000048519343 412908493 /nfs/dbraw/zinc/90/84/93/412908493.db2.gz ZSBYDBVLPPHWGT-UHFFFAOYSA-N -1 0 295.385 2.891 50 30 CFEARM O=C([O-])c1ccc(/C=C2\Oc3cc(O)ccc3C2=O)cc1 ZINC000016755517 304231875 /nfs/dbraw/zinc/23/18/75/304231875.db2.gz ITXOBXSGTZJLAO-AUWJEWJLSA-N -1 0 282.251 2.707 50 30 CFEARM N#Cc1cnccc1/C=C/c1ccc([N+](=O)[O-])c([O-])c1 ZINC000390834533 382619821 /nfs/dbraw/zinc/61/98/21/382619821.db2.gz AWYKWJCLSVVWGS-HNQUOIGGSA-N -1 0 267.244 2.737 50 30 CFEARM COc1ccccc1CN1c2ccc(C)cc2C(=N[O-])C1=O ZINC000253388804 383455108 /nfs/dbraw/zinc/45/51/08/383455108.db2.gz ZAHYCPPIBIKQNI-UHFFFAOYSA-N -1 0 296.326 2.729 50 30 CFEARM CCC[C@H](C)CS(=O)(=O)[N-]C(=O)C=Cc1ccncc1 ZINC000079023964 393713761 /nfs/dbraw/zinc/71/37/61/393713761.db2.gz WQDGDHACVADPNY-FYJFLYSWSA-N -1 0 296.392 2.817 50 30 CFEARM CCC(CC)CS(=O)(=O)[N-]C(=O)c1ccoc1C ZINC000079037185 393715231 /nfs/dbraw/zinc/71/52/31/393715231.db2.gz OQXLELNRMHBRRB-UHFFFAOYSA-N -1 0 273.354 2.659 50 30 CFEARM CCn1cc(C([O-])=C(C#N)c2nc(C(C)C)cs2)cn1 ZINC000080457234 393726485 /nfs/dbraw/zinc/72/64/85/393726485.db2.gz DRIARVFYYZYPGE-LLVKDONJSA-N -1 0 288.376 2.973 50 30 CFEARM CCCCNC(=O)C(C#N)=C([O-])c1coc2ccccc12 ZINC000101112073 397593116 /nfs/dbraw/zinc/59/31/16/397593116.db2.gz JUVNYGSLZOFWAX-LBPRGKRZSA-N -1 0 284.315 2.672 50 30 CFEARM C=CCNC(=O)C[C@H](C)[C@H](CCCCC)C(=O)[O-] ZINC000002294922 169784542 /nfs/dbraw/zinc/78/45/42/169784542.db2.gz UMQNEISULVSVQF-RYUDHWBXSA-N -1 0 255.358 2.596 50 30 CFEARM O=C([O-])c1cccc(NN=C2C(=O)Nc3ccc(F)cc32)c1 ZINC000006673825 170224972 /nfs/dbraw/zinc/22/49/72/170224972.db2.gz NCWCXJJJODYPOA-UHFFFAOYSA-N -1 0 299.261 2.942 50 30 CFEARM CCOC(=O)C1=C([O-])CSC1=Nc1ccccc1CC ZINC000008702657 170347533 /nfs/dbraw/zinc/34/75/33/170347533.db2.gz ZIEOANQOXZMSII-UHFFFAOYSA-N -1 0 291.372 2.752 50 30 CFEARM C[C@@H](Oc1ccc(C#N)cc1)C(=O)[N-]OCc1ccccc1 ZINC000008777724 170355740 /nfs/dbraw/zinc/35/57/40/170355740.db2.gz RLIWIFKBPOKRIY-CYBMUJFWSA-N -1 0 296.326 2.574 50 30 CFEARM Cc1cccc(OCCN2c3ccccc3/C(=N/[O-])C2=O)c1 ZINC000039853884 174174286 /nfs/dbraw/zinc/17/42/86/174174286.db2.gz RZDMORLERWCWOT-VLGSPTGOSA-N -1 0 296.326 2.599 50 30 CFEARM N#Cc1c(=O)[n-]c(-c2ccccn2)nc1-c1ccccc1 ZINC000004002681 294866288 /nfs/dbraw/zinc/86/62/88/294866288.db2.gz HVMPDLXOJHIWFW-UHFFFAOYSA-N -1 0 274.283 2.783 50 30 CFEARM N#Cc1cc(C(=O)[O-])c(Br)c(C(F)F)c1 ZINC000263623363 303180079 /nfs/dbraw/zinc/18/00/79/303180079.db2.gz GUITVDWTJNKUMV-UHFFFAOYSA-N -1 0 276.036 2.957 50 30 CFEARM CC=C(C)C(=O)[N-]S(=O)(=O)c1cc(C)c(F)cc1F ZINC000089982245 624937125 /nfs/dbraw/zinc/93/71/25/624937125.db2.gz VXXUMPCNMOHJJG-DAXSKMNVSA-N -1 0 289.303 2.885 50 30 CFEARM N#Cc1cccc(C(=O)[C@H]2CC[C@@H](C(=O)[O-])CC2)c1 ZINC000100449859 230392003 /nfs/dbraw/zinc/39/20/03/230392003.db2.gz RWENHPGTHKRHSD-HAQNSBGRSA-N -1 0 257.289 2.632 50 30 CFEARM O=C(Nc1ccccc1)[C@]12C[C@H]1/C(=N/[O-])c1ccccc1O2 ZINC000103856989 230393436 /nfs/dbraw/zinc/39/34/36/230393436.db2.gz FPXPIEZPAXSELW-QLYAPRMXSA-N -1 0 294.310 2.655 50 30 CFEARM Cc1cc(S(=O)(=O)[N-]C(=O)c2cscc2C)c(C)o1 ZINC000097035237 185157760 /nfs/dbraw/zinc/15/77/60/185157760.db2.gz FIMLAANXVNTHKF-UHFFFAOYSA-N -1 0 299.373 2.960 50 30 CFEARM CC[C@H](NC(=O)C(C#N)=C([O-])c1ccoc1)c1ccccc1 ZINC000191820788 529535550 /nfs/dbraw/zinc/53/55/50/529535550.db2.gz KGRCIRULSQSBSV-GJZGRUSLSA-N -1 0 296.326 2.870 50 30 CFEARM CC[C@@H](C)S(=O)(=O)[N-]C(=O)c1cccc2cc[nH]c21 ZINC000097372401 347708614 /nfs/dbraw/zinc/70/86/14/347708614.db2.gz LGCFDFQXFGDMDB-SECBINFHSA-N -1 0 280.349 2.601 50 30 CFEARM CC(C)c1nc(=NCc2cc(F)c(C#N)c(F)c2)s[n-]1 ZINC000585141838 348737036 /nfs/dbraw/zinc/73/70/36/348737036.db2.gz GOSBHHMBVOHIED-UHFFFAOYSA-N -1 0 294.330 2.845 50 30 CFEARM Cc1ccc(S(=O)(=O)[N-]C(=O)CC[C@@H]2CCCO2)cc1 ZINC000048422882 539936663 /nfs/dbraw/zinc/93/66/63/539936663.db2.gz AAVJRESEDNGHAD-LBPRGKRZSA-N -1 0 297.376 2.599 50 30 CFEARM Cc1ccccc1S(=O)(=O)[N-]C(=O)CC[C@H]1CCCO1 ZINC000048426734 539937754 /nfs/dbraw/zinc/93/77/54/539937754.db2.gz YUMQHJCUQYYEPU-GFCCVEGCSA-N -1 0 297.376 2.599 50 30 CFEARM O=C([O-])Cc1c(F)c(F)c(C(F)(F)F)c(F)c1F ZINC000001723283 304088016 /nfs/dbraw/zinc/08/80/16/304088016.db2.gz XFHNUTKYNIQKJU-UHFFFAOYSA-N -1 0 276.107 2.889 50 30 CFEARM Cc1c(C#N)c(N(C)C[C@H](C)C(=O)[O-])nc2ccccc12 ZINC000263565351 383682308 /nfs/dbraw/zinc/68/23/08/383682308.db2.gz VPTSVHCXVMZYIB-JTQLQIEISA-N -1 0 283.331 2.572 50 30 CFEARM C[C@H](Sc1nc(-c2cccnc2)ccc1C#N)C(=O)[O-] ZINC000000205411 371557966 /nfs/dbraw/zinc/55/79/66/371557966.db2.gz TTYVRSNZLYOFEC-VIFPVBQESA-N -1 0 285.328 2.580 50 30 CFEARM O=C([O-])CC1=C(c2ccc(Cl)cc2)CCC1=O ZINC000000318173 371587586 /nfs/dbraw/zinc/58/75/86/371587586.db2.gz ITHZZAJLNWKPEO-UHFFFAOYSA-N -1 0 250.681 2.931 50 30 CFEARM C=C1C[C@H](c2ccccc2OCC(=O)[O-])O[C@@H](C)C1 ZINC000002097821 371714807 /nfs/dbraw/zinc/71/48/07/371714807.db2.gz AIRCXKPETFMLRX-SMDDNHRTSA-N -1 0 262.305 2.946 50 30 CFEARM CC1=CC(=O)C(=C([O-])C=Cc2cccc(Cl)c2)C(=O)O1 ZINC000003095547 371771858 /nfs/dbraw/zinc/77/18/58/371771858.db2.gz ZJPFWLZDCFWUQD-GJBLVYBDSA-N -1 0 290.702 2.568 50 30 CFEARM CCCC[N-]C(=O)C(F)(F)C(F)(F)C(F)(F)F ZINC000003159954 371777241 /nfs/dbraw/zinc/77/72/41/371777241.db2.gz VVMBYVDOZXJXRJ-UHFFFAOYSA-N -1 0 269.160 2.736 50 30 CFEARM N#Cc1ccccc1[N-]S(=O)(=O)c1ccc(F)c(F)c1 ZINC000003305949 371789041 /nfs/dbraw/zinc/78/90/41/371789041.db2.gz QTBLBPMLYBBNBH-UHFFFAOYSA-N -1 0 294.282 2.637 50 30 CFEARM COc1cc(C=NNc2ccc(C(=O)[O-])cc2)ccc1O ZINC000004038328 371829397 /nfs/dbraw/zinc/82/93/97/371829397.db2.gz VZOQOZQXLIKTDA-CXUHLZMHSA-N -1 0 286.287 2.545 50 30 CFEARM O=[N+]([O-])c1ccc(/N=C/c2cccc([N+](=O)[O-])c2[O-])cc1 ZINC000005670446 371885306 /nfs/dbraw/zinc/88/53/06/371885306.db2.gz FXMDETNQUFEBSY-RIYZIHGNSA-N -1 0 287.231 2.959 50 30 CFEARM C=CCSc1nc(-c2ccccc2)c(C#N)c(=O)[n-]1 ZINC000012731493 371983542 /nfs/dbraw/zinc/98/35/42/371983542.db2.gz GWGKADDUPDQNBU-UHFFFAOYSA-N -1 0 269.329 2.587 50 30 CFEARM N#Cc1cccnc1S[C@H](C(=O)[O-])c1ccccc1 ZINC000020120573 372233036 /nfs/dbraw/zinc/23/30/36/372233036.db2.gz XHHDJSKTZUNBNV-LBPRGKRZSA-N -1 0 270.313 2.871 50 30 CFEARM CC(=O)Nc1ccc(C=NNc2ccc(C(=O)[O-])cc2)cc1 ZINC000032654847 372453345 /nfs/dbraw/zinc/45/33/45/372453345.db2.gz BETWVGGFXQINEP-YVLHZVERSA-N -1 0 297.314 2.789 50 30 CFEARM O=[N+]([O-])c1cccc(C=NN=c2[nH]c3ccccc3[nH]2)c1[O-] ZINC000038169203 372772949 /nfs/dbraw/zinc/77/29/49/372772949.db2.gz VHMQWIUCGJAVDL-OVCLIPMQSA-N -1 0 297.274 2.623 50 30 CFEARM Cc1[n-]n(-c2nc3ccccc3s2)c(=O)c1CCC#N ZINC000100134608 375614849 /nfs/dbraw/zinc/61/48/49/375614849.db2.gz KTGFJMXHOLHDQA-UHFFFAOYSA-N -1 0 284.344 2.952 50 30 CFEARM N#Cc1ccc(-c2ccccc2)nc1SCC(=O)[O-] ZINC000000154681 169556598 /nfs/dbraw/zinc/55/65/98/169556598.db2.gz XNGNWDLNKWLVPV-UHFFFAOYSA-N -1 0 270.313 2.797 50 30 CFEARM CC(C)(C)c1[n-]n(CC[C@@H]2CCCO2)c(=O)c1CCC#N ZINC000189316157 382590293 /nfs/dbraw/zinc/59/02/93/382590293.db2.gz GYLAMRDSMWUMJW-LBPRGKRZSA-N -1 0 291.395 2.911 50 30 CFEARM CCCOc1ccc(C=NNC(C)(C)C)c(O)c1 ZINC000254506581 383467887 /nfs/dbraw/zinc/46/78/87/383467887.db2.gz SMQIKQMSVGADOZ-UHFFFAOYSA-N -1 0 250.342 2.903 50 30 CFEARM Cc1ccc(OCCN2c3ccccc3C(=N[O-])C2=O)cc1 ZINC000254835176 383472177 /nfs/dbraw/zinc/47/21/77/383472177.db2.gz YOIFVFSPGRYMLY-UHFFFAOYSA-N -1 0 296.326 2.599 50 30 CFEARM O=C([O-])c1coc2c1/C(=N/N1CCCCC1)CCC2 ZINC000063608841 304281793 /nfs/dbraw/zinc/28/17/93/304281793.db2.gz CHGWNIGUEHNTMI-RVDMUPIBSA-N -1 0 262.309 2.504 50 30 CFEARM N#Cc1ccc(-c2ccc(Br)cc2)[n-]c1=O ZINC000016429391 393481584 /nfs/dbraw/zinc/48/15/84/393481584.db2.gz GKZVRIYDZNJFDF-UHFFFAOYSA-N -1 0 275.105 2.676 50 30 CFEARM O=C1Nc2ccccc2/C1=C1/Nc2ccccc2C1=O ZINC000018825333 393483703 /nfs/dbraw/zinc/48/37/03/393483703.db2.gz CRDNMYFJWFXOCH-YPKPFQOOSA-N -1 0 262.268 2.658 50 30 aggregator,biogenic,in-vitro CFEARM C=C(C(=O)[O-])[C@@H]1CC[C@@]2(C)CCCC(=C)[C@]2(O)C1 ZINC000034348883 393516934 /nfs/dbraw/zinc/51/69/34/393516934.db2.gz UEQIFFFWXPAQCB-BPLDGKMQSA-N -1 0 250.338 2.905 50 30 CFEARM Cc1cc(C(=O)[N-]S(=O)(=O)[C@H](C)CC(C)C)c(C)o1 ZINC000073826557 393651504 /nfs/dbraw/zinc/65/15/04/393651504.db2.gz AOBUFMLSDMZIFT-SNVBAGLBSA-N -1 0 287.381 2.965 50 30 CFEARM CC(=CC(=O)[N-]S(=O)(=O)C(C)C)c1ccc(F)cc1 ZINC000096313772 393819608 /nfs/dbraw/zinc/81/96/08/393819608.db2.gz ANQDARKBJQBIHQ-CSKARUKUSA-N -1 0 285.340 2.924 50 30 CFEARM CS(=O)(=O)[N-]C(=O)[C@H](OC1CCCC1)c1ccccc1 ZINC000096403471 393820436 /nfs/dbraw/zinc/82/04/36/393820436.db2.gz MWKJWPRZHRZDAH-CYBMUJFWSA-N -1 0 297.376 2.603 50 30 CFEARM CCCS(=O)(=O)[N-]C(=O)CCCc1cccs1 ZINC000096416188 393825920 /nfs/dbraw/zinc/82/59/20/393825920.db2.gz IWTADEAQEMVEAV-UHFFFAOYSA-N -1 0 275.395 2.767 50 30 CFEARM COc1ccccc1N=Cc1c([O-])c2ccccc2oc1=O ZINC000100560882 397592740 /nfs/dbraw/zinc/59/27/40/397592740.db2.gz QEGYOBZMPZMPCQ-ZRDIBKRKSA-N -1 0 295.294 2.793 50 30 CFEARM COc1cccc(C(=O)C(C#N)=C([O-])c2cccs2)c1 ZINC000103503073 397595134 /nfs/dbraw/zinc/59/51/34/397595134.db2.gz JEVVPGZHDWBROV-GFCCVEGCSA-N -1 0 285.324 2.962 50 30 CFEARM N#CC(C(=O)NC1CC1)=C([O-])c1cc2ccccc2s1 ZINC000103504768 397595430 /nfs/dbraw/zinc/59/54/30/397595430.db2.gz JBNCKSMYSVOXJN-LLVKDONJSA-N -1 0 284.340 2.502 50 30 CFEARM CCOc1[n-]c(=O)c(C#N)c(-c2ccccc2)c1C#N ZINC000017123256 286585888 /nfs/dbraw/zinc/58/58/88/286585888.db2.gz QVKWYTPIOQUXLL-UHFFFAOYSA-N -1 0 265.272 2.596 50 30 CFEARM CCCSc1nc(-c2ccccc2)c(C#N)c(=O)[n-]1 ZINC000005238199 170078318 /nfs/dbraw/zinc/07/83/18/170078318.db2.gz AVNOJGBHYDZSOM-UHFFFAOYSA-N -1 0 271.345 2.811 50 30 CFEARM CC(C)CSc1nc(-c2ccco2)c(C#N)c(=O)[n-]1 ZINC000006907101 170254390 /nfs/dbraw/zinc/25/43/90/170254390.db2.gz YPJMRMFMSPYCAQ-UHFFFAOYSA-N -1 0 275.333 2.650 50 30 CFEARM C=C(C)Cn1c(=O)c2cc(OC)c(OC)cc2[n-]c1=S ZINC000007043754 170263860 /nfs/dbraw/zinc/26/38/60/170263860.db2.gz KGUXCYVDOYDSCX-UHFFFAOYSA-N -1 0 292.360 2.652 50 30 CFEARM O=C([O-])c1ccc(/C=C/C(=O)c2cccnc2)cc1 ZINC000007739376 170299877 /nfs/dbraw/zinc/29/98/77/170299877.db2.gz IQXPECCXGPDCCW-VMPITWQZSA-N -1 0 253.257 2.676 50 30 CFEARM O=C([O-])C(=O)/C(=C/c1ccccc1)C(=O)c1ccccc1 ZINC000008345962 170332541 /nfs/dbraw/zinc/33/25/41/170332541.db2.gz KXDNOXLPGNLWBQ-SDNWHVSQSA-N -1 0 280.279 2.607 50 30 CFEARM CC[C@H](Oc1ccccc1C(C)C)C(=O)[N-]S(C)(=O)=O ZINC000078602915 177358933 /nfs/dbraw/zinc/35/89/33/177358933.db2.gz GWJZTXSMJXPYCK-LBPRGKRZSA-N -1 0 299.392 2.884 50 30 CFEARM C=C(C(=O)[O-])[C@@H]1CC[C@@H](C)[C@@H]2CC[C@@]3(C)O[C@H]3[C@H]12 ZINC000070454473 277762057 /nfs/dbraw/zinc/76/20/57/277762057.db2.gz CQNNGKUJKJXDCO-IEFGFUDGSA-N -1 0 250.338 2.857 50 30 biogenic,in-vitro CFEARM Cc1cc(Br)cc2c1[n-]cc(C#N)c2=O ZINC000100280537 278626695 /nfs/dbraw/zinc/62/66/95/278626695.db2.gz OZUKMNIJUXVVKR-UHFFFAOYSA-N -1 0 263.094 2.883 50 30 CFEARM CC(C)[C@@H](Sc1ccccc1)C(=O)[N-]S(C)(=O)=O ZINC000066229796 279924926 /nfs/dbraw/zinc/92/49/26/279924926.db2.gz UFPULJUQZZCSHC-LLVKDONJSA-N -1 0 287.406 2.719 50 30 CFEARM [O-]c1c(Br)cc(/C=N/O)cc1Br ZINC000100030385 303516466 /nfs/dbraw/zinc/51/64/66/303516466.db2.gz UVKQTDFYDUQTKK-XCVCLJGOSA-N -1 0 294.930 2.725 50 30 CFEARM C[C@H](C(=O)[O-])n1cc(-c2ccc(C(C)(C)C#N)cc2)cn1 ZINC000534649871 328336334 /nfs/dbraw/zinc/33/63/34/328336334.db2.gz OOGFIBUQJUXNNP-LLVKDONJSA-N -1 0 283.331 2.997 50 30 CFEARM C=C(C(=O)[O-])[C@@H](O)CCCCOc1ccc(Cl)cc1 ZINC000003138543 518585327 /nfs/dbraw/zinc/58/53/27/518585327.db2.gz ZPCDGCDVQVBLLE-ZDUSSCGKSA-N -1 0 284.739 2.891 50 30 CFEARM CCCC(=O)[N-]S(=O)(=O)Cc1ccccc1Cl ZINC000096459845 528978414 /nfs/dbraw/zinc/97/84/14/528978414.db2.gz CSTCYOWPZXWUBC-UHFFFAOYSA-N -1 0 275.757 2.926 50 30 CFEARM O=C1c2ccc([O-])cc2O/C1=C/c1ccccc1[N+](=O)[O-] ZINC000016976046 619302501 /nfs/dbraw/zinc/30/25/01/619302501.db2.gz GLDLVOXOEQZCST-VGOFMYFVSA-N -1 0 283.239 2.917 50 30 CFEARM CC[C@@H](C)S(=O)(=O)[N-]C(=O)C1CCC(F)(F)CC1 ZINC000096502362 529387877 /nfs/dbraw/zinc/38/78/77/529387877.db2.gz KMYRUFKDRTVLLD-MRVPVSSYSA-N -1 0 283.340 2.897 50 30 CFEARM Cc1cc(S(=O)(=O)[N-]C(=O)CC(C)C)c(C)o1 ZINC000097035244 185157338 /nfs/dbraw/zinc/15/73/38/185157338.db2.gz IDYXKKKGZLLQRY-UHFFFAOYSA-N -1 0 259.327 2.588 50 30 CFEARM CC[C@@H](NC(=O)C(C#N)=C([O-])c1ccoc1)c1ccccc1 ZINC000191820831 529657048 /nfs/dbraw/zinc/65/70/48/529657048.db2.gz KGRCIRULSQSBSV-HUUCEWRRSA-N -1 0 296.326 2.870 50 30 CFEARM O=C([O-])/C(=N\O)c1ccc(CCc2ccccc2)s1 ZINC000002468901 346207279 /nfs/dbraw/zinc/20/72/79/346207279.db2.gz ISSVQYBXUSFJPK-SQFISAMPSA-N -1 0 275.329 2.796 50 30 CFEARM Cc1ccnc(/N=C/c2cccc([N+](=O)[O-])c2[O-])c1 ZINC000032106982 346300412 /nfs/dbraw/zinc/30/04/12/346300412.db2.gz XFVRCDJQIYFHIN-OVCLIPMQSA-N -1 0 257.249 2.754 50 30 CFEARM C=CC[C@@]1(C(=O)[O-])CCCN(C(=O)c2sccc2C)C1 ZINC000091548246 180188363 /nfs/dbraw/zinc/18/83/63/180188363.db2.gz ISIPSQGILJPJPP-OAHLLOKOSA-N -1 0 293.388 2.940 50 30 CFEARM CC(C)(C)c1[n-]n(CCCF)c(=O)c1CCC#N ZINC000153530194 188086870 /nfs/dbraw/zinc/08/68/70/188086870.db2.gz SLMHTIREEFRTBA-UHFFFAOYSA-N -1 0 253.321 2.702 50 30 CFEARM Cc1ccc(S(=O)([O-])=NC(=O)Nc2ccccc2)cc1 ZINC000000381047 371600351 /nfs/dbraw/zinc/60/03/51/371600351.db2.gz BBQLCKFJEDETJU-UHFFFAOYSA-N -1 0 290.344 2.710 50 30 CFEARM Cc1nc(SCc2cccnc2)c(C#N)cc1C(=O)[O-] ZINC000000481845 371628253 /nfs/dbraw/zinc/62/82/53/371628253.db2.gz CNQLQVMARRZPLT-UHFFFAOYSA-N -1 0 285.328 2.647 50 30 CFEARM Cc1c(F)cccc1[N-]S(=O)(=O)c1ccccc1C#N ZINC000001062031 371660309 /nfs/dbraw/zinc/66/03/09/371660309.db2.gz RLNWTINHPMBKEJ-UHFFFAOYSA-N -1 0 290.319 2.807 50 30 CFEARM C=C1C(=O)O[C@@H](CCCCCCCC)[C@@H]1C(=O)[O-] ZINC000002507129 371729364 /nfs/dbraw/zinc/72/93/64/371729364.db2.gz VCWLZDVWHQVAJU-NWDGAFQWSA-N -1 0 254.326 2.919 50 30 in-vitro CFEARM Fc1ccc(C=Nn2c(=S)[n-]nc2C(F)(F)F)cc1 ZINC000002544713 371734606 /nfs/dbraw/zinc/73/46/06/371734606.db2.gz CBDSEJYDEMLGSQ-PJQLUOCWSA-N -1 0 290.245 2.607 50 30 CFEARM O=C([O-])c1cccc(NC=C2C(=O)c3ccccc3C2=O)c1 ZINC000002561820 371736557 /nfs/dbraw/zinc/73/65/57/371736557.db2.gz VRPYJIICVOYEQG-UHFFFAOYSA-N -1 0 293.278 2.760 50 30 CFEARM CN(C)c1ccc(C=[NH+][N-]c2cccc(C(=O)[O-])c2)cc1 ZINC000003898182 371824683 /nfs/dbraw/zinc/82/46/83/371824683.db2.gz VJJXVBDYMKJSQJ-GZTJUZNOSA-N -1 0 283.331 2.897 50 30 CFEARM O=C([O-])c1ccccc1NN=Cc1ccccc1O ZINC000003897355 371824796 /nfs/dbraw/zinc/82/47/96/371824796.db2.gz MHNIKHICCMHCPV-OQLLNIDSSA-N -1 0 256.261 2.536 50 30 CFEARM O=C(/C=C/c1ccccc1)c1c([O-])cc(O)cc1O ZINC000004175443 371838643 /nfs/dbraw/zinc/83/86/43/371838643.db2.gz LOYXTWZXLWHMBX-VOTSOKGWSA-N -1 0 256.257 2.700 50 30 in-vitro CFEARM COc1cc(C(=O)[O-])ccc1OCc1ccc(C#N)cc1 ZINC000013419471 372026785 /nfs/dbraw/zinc/02/67/85/372026785.db2.gz NCKZXQFJRWRVJY-UHFFFAOYSA-N -1 0 283.283 2.844 50 30 CFEARM CC1(C)CC(=O)C(C(=O)Nc2ccccc2)=C([O-])C1 ZINC000016740051 372118230 /nfs/dbraw/zinc/11/82/30/372118230.db2.gz SQDWNHRSJXSPSO-UHFFFAOYSA-N -1 0 259.305 2.826 50 30 CFEARM CC(=CN=Nc1nc(C)cc(=O)[n-]1)Cc1ccccc1 ZINC000017861120 372136094 /nfs/dbraw/zinc/13/60/94/372136094.db2.gz DVHWAWBKZIAYLA-AIEDVMPDSA-N -1 0 268.320 2.580 50 30 CFEARM N#Cc1cccnc1S[C@@H](C(=O)[O-])c1ccccc1 ZINC000020120574 372232644 /nfs/dbraw/zinc/23/26/44/372232644.db2.gz XHHDJSKTZUNBNV-GFCCVEGCSA-N -1 0 270.313 2.871 50 30 CFEARM N#CCCn1cc(/C=C\C(=O)[O-])c(-c2ccc(F)cc2)n1 ZINC000033857568 372502367 /nfs/dbraw/zinc/50/23/67/372502367.db2.gz FRAWTRBOHBKISQ-DAXSKMNVSA-N -1 0 285.278 2.701 50 30 CFEARM CCCCS(=O)(=O)[N-]C(=O)c1nccc2ccccc21 ZINC000073087194 374320433 /nfs/dbraw/zinc/32/04/33/374320433.db2.gz JTOHJUMJALIUNG-UHFFFAOYSA-N -1 0 292.360 2.669 50 30 CFEARM N#CC1(C(=O)Nc2cc(Cl)cc([N+](=O)[O-])c2[O-])CCC1 ZINC000097375937 375555698 /nfs/dbraw/zinc/55/56/98/375555698.db2.gz YFRUYRXOXHMMRZ-UHFFFAOYSA-N -1 0 295.682 2.586 50 30 CFEARM Cc1[n-]n(-c2ccccc2)c(=O)c1C=Nc1cccnc1 ZINC000100944435 375631054 /nfs/dbraw/zinc/63/10/54/375631054.db2.gz VSGOIZMIBDTKFM-CLXYIWAZSA-N -1 0 278.315 2.823 50 30 CFEARM C[C@H]1CCc2c(C#N)c(NC(=O)CCC(=O)[O-])sc2C1 ZINC000000188222 169568638 /nfs/dbraw/zinc/56/86/38/169568638.db2.gz JUXZVNMPMFIMFP-QMMMGPOBSA-N -1 0 292.360 2.548 50 30 CFEARM CCC(CC)S(=O)(=O)[N-]C(=O)c1ccc(F)cc1F ZINC000073838485 393652732 /nfs/dbraw/zinc/65/27/32/393652732.db2.gz QMIVUGWTBIIHME-UHFFFAOYSA-N -1 0 291.319 2.788 50 30 CFEARM CCC(CC)S(=O)(=O)[N-]C(=O)C[C@H]1C=CCC1 ZINC000079102190 393714918 /nfs/dbraw/zinc/71/49/18/393714918.db2.gz GWIQCXZQGRFISR-JTQLQIEISA-N -1 0 259.371 2.818 50 30 CFEARM CS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1c1ccc2ccccc2c1 ZINC000096404923 393821682 /nfs/dbraw/zinc/82/16/82/393821682.db2.gz TVXXYOGPMYHJOS-KGLIPLIRSA-N -1 0 289.356 2.859 50 30 CFEARM COc1cccc(C=NNc2ccc(C(=O)[O-])cc2)c1O ZINC000003909380 169924227 /nfs/dbraw/zinc/92/42/27/169924227.db2.gz XDVHFEHZXISHQZ-CXUHLZMHSA-N -1 0 286.287 2.545 50 30 CFEARM N#Cc1cccc([N-]S(=O)(=O)c2c(F)cccc2F)c1 ZINC000007057244 170265055 /nfs/dbraw/zinc/26/50/55/170265055.db2.gz VGMGSQJXESWUGU-UHFFFAOYSA-N -1 0 294.282 2.637 50 30 CFEARM N#Cc1cccc([N-]S(=O)(=O)c2cc(F)cc(F)c2)c1 ZINC000009378592 170375321 /nfs/dbraw/zinc/37/53/21/170375321.db2.gz SHHWHRMNKTWRDZ-UHFFFAOYSA-N -1 0 294.282 2.637 50 30 CFEARM COc1ccccc1CN1c2ccc(C)cc2/C(=N/[O-])C1=O ZINC000039853906 174174304 /nfs/dbraw/zinc/17/43/04/174174304.db2.gz ZAHYCPPIBIKQNI-VLGSPTGOSA-N -1 0 296.326 2.729 50 30 CFEARM CC(C)c1ccc([C@H]2C[C@@H]2C(=O)[N-]S(C)(=O)=O)cc1 ZINC000077940341 177312068 /nfs/dbraw/zinc/31/20/68/177312068.db2.gz VPOCBKOWRIVDFH-OLZOCXBDSA-N -1 0 281.377 2.830 50 30 CFEARM CC[C@@H](C)Oc1ccccc1C=CC(=O)[N-]S(C)(=O)=O ZINC000078556438 177354027 /nfs/dbraw/zinc/35/40/27/177354027.db2.gz IHFBMAFTUNNBQS-PBQZMEPESA-N -1 0 297.376 2.793 50 30 CFEARM O=C(Nc1ccccc1)[C@]12C[C@H]1/C(=N\[O-])c1ccccc1O2 ZINC000003946640 280039612 /nfs/dbraw/zinc/03/96/12/280039612.db2.gz FPXPIEZPAXSELW-RGNAGUPPSA-N -1 0 294.310 2.655 50 30 in-vitro CFEARM Cc1c2cccc(C)c2oc1C([O-])=C(C#N)C(=O)NC(C)C ZINC000103633249 301018192 /nfs/dbraw/zinc/01/81/92/301018192.db2.gz VSQOUBQOIXZXRI-CYBMUJFWSA-N -1 0 298.342 2.897 50 30 CFEARM Cc1ccc([O-])c(C(=O)c2cc(C#N)c(=O)n(C(C)C)c2)c1 ZINC000003251955 301652007 /nfs/dbraw/zinc/65/20/07/301652007.db2.gz ABDCYPUXXDRWQZ-UHFFFAOYSA-N -1 0 296.326 2.546 50 30 CFEARM N#Cc1ccc(-c2nc3cc(C(=O)[O-])ccc3[nH]2)cc1 ZINC000037400848 303186835 /nfs/dbraw/zinc/18/68/35/303186835.db2.gz HRUUSKALOILBKF-UHFFFAOYSA-N -1 0 263.256 2.800 50 30 CFEARM N#Cc1ccc(N=Cc2c([O-])c3ccccc3oc2=O)cc1 ZINC000100835082 303192375 /nfs/dbraw/zinc/19/23/75/303192375.db2.gz IZICVYRWNBBCMV-UVTDQMKNSA-N -1 0 290.278 2.656 50 30 CFEARM CCCn1cc(/C=C/C(=O)c2ccccc2[O-])cn1 ZINC000071785101 327105168 /nfs/dbraw/zinc/10/51/68/327105168.db2.gz OCXZJAWJODKMQS-BQYQJAHWSA-N -1 0 256.305 2.895 50 30 CFEARM Cc1ccnc(N=Cc2cc([N+](=O)[O-])ccc2[O-])c1 ZINC000254381051 651087091 /nfs/dbraw/zinc/08/70/91/651087091.db2.gz SQHSFLGDNWFWKA-UHFFFAOYSA-N -1 0 257.249 2.754 50 30 CFEARM O=C(C[C@H]1C=CCC1)[N-]S(=O)(=O)c1cccc(F)c1 ZINC000078949006 347280942 /nfs/dbraw/zinc/28/09/42/347280942.db2.gz HNVBGMWNUOHYQH-JTQLQIEISA-N -1 0 283.324 2.827 50 30 CFEARM O=C([O-])/C=C1\CSc2ccc(Cl)cc2C1=O ZINC000004092526 304023748 /nfs/dbraw/zinc/02/37/48/304023748.db2.gz VPFPKSCHIVGTOM-ZZXKWVIFSA-N -1 0 254.694 2.639 50 30 CFEARM O=C([N-]S(=O)(=O)C1CCCC1)c1ccc(F)c(F)c1 ZINC000084340976 540198649 /nfs/dbraw/zinc/19/86/49/540198649.db2.gz QZIZNPLOUFGCPW-UHFFFAOYSA-N -1 0 289.303 2.542 50 30 CFEARM CCOC(=O)C1=C([O-])CSC1=Nc1ccc(Cl)cc1 ZINC000000350502 371592296 /nfs/dbraw/zinc/59/22/96/371592296.db2.gz KJEPGRNXDUXOLD-UHFFFAOYSA-N -1 0 297.763 2.843 50 30 CFEARM N#Cc1cnc(=NOCc2ccc(Cl)cc2)[n-]c1 ZINC000001396391 371670274 /nfs/dbraw/zinc/67/02/74/371670274.db2.gz ZJEMYRBJGGZTOK-UHFFFAOYSA-N -1 0 260.684 2.545 50 30 CFEARM Oc1cccc(C=Nn2c(=S)[n-]nc2-c2ccco2)c1 ZINC000001244014 371662146 /nfs/dbraw/zinc/66/21/46/371662146.db2.gz DCISKFJYJIPDDA-RIYZIHGNSA-N -1 0 286.316 2.788 50 30 CFEARM COc1cccc(/C=N/c2ccc(C(=O)[O-])c(O)c2)c1O ZINC000002143665 371717015 /nfs/dbraw/zinc/71/70/15/371717015.db2.gz UOGFQESOZCHXLX-LZYBPNLTSA-N -1 0 287.271 2.555 50 30 CFEARM C=CCC1(C(=O)[O-])CCN(C(=O)OC(C)(C)C)CC1 ZINC000002391708 371725365 /nfs/dbraw/zinc/72/53/65/371725365.db2.gz UGTKWOXHHSBNNQ-UHFFFAOYSA-N -1 0 269.341 2.664 50 30 CFEARM COc1cc(/C=N/c2ccc(O)cc2)c([O-])c([N+](=O)[O-])c1 ZINC000003196937 371778719 /nfs/dbraw/zinc/77/87/19/371778719.db2.gz QINAXSKOILXYTP-OVCLIPMQSA-N -1 0 288.259 2.765 50 30 CFEARM O=C(/C=C/c1ccc(O)cc1)c1ccc(O)cc1[O-] ZINC000003869608 371820903 /nfs/dbraw/zinc/82/09/03/371820903.db2.gz DXDRHHKMWQZJHT-FPYGCLRLSA-N -1 0 256.257 2.700 50 30 endogenous,world CFEARM C#CC(CC)(CC)NC(=O)[C@H]1CC(C)=C(C)C[C@@H]1C(=O)[O-] ZINC000006699018 371890411 /nfs/dbraw/zinc/89/04/11/371890411.db2.gz RJFHPWBXNBLSSA-KBPBESRZSA-N -1 0 291.391 2.742 50 30 CFEARM O=C([O-])C(=O)/C(=C\c1ccccc1)C(=O)c1ccccc1 ZINC000013114373 372015218 /nfs/dbraw/zinc/01/52/18/372015218.db2.gz KXDNOXLPGNLWBQ-KAMYIIQDSA-N -1 0 280.279 2.607 50 30 CFEARM Cc1cccc2c1ccc1c2C(=O)C(=O)C([C@@H](C)CO)=C1[O-] ZINC000018158910 372141412 /nfs/dbraw/zinc/14/14/12/372141412.db2.gz MHCXKYJBQMJPRJ-JTQLQIEISA-N -1 0 296.322 2.968 50 30 biogenic,in-vitro CFEARM O=C1N/C(=N\[O-])S/C1=C/c1ccc(Cl)cc1Cl ZINC000018207100 372146008 /nfs/dbraw/zinc/14/60/08/372146008.db2.gz BBEUQHFNLLHWNO-FPYGCLRLSA-N -1 0 289.143 2.943 50 30 CFEARM CSc1cc(C([O-])=C(C#N)c2ccc(F)cn2)ccn1 ZINC000097049056 375503869 /nfs/dbraw/zinc/50/38/69/375503869.db2.gz ZEEABFSHJUITSD-NSHDSACASA-N -1 0 287.319 2.828 50 30 CFEARM CC(=O)c1ccc(C([O-])=C(C#N)c2ccc(F)cn2)cc1 ZINC000097084275 375510367 /nfs/dbraw/zinc/51/03/67/375510367.db2.gz PZESYPBCFKJLQN-AWEZNQCLSA-N -1 0 282.274 2.913 50 30 CFEARM Cc1cc([O-])c(C(=O)/C=C/c2ccc(N(C)C)cc2)c(=O)o1 ZINC000100081270 375612887 /nfs/dbraw/zinc/61/28/87/375612887.db2.gz RIOOISYOISHLGS-RMKNXTFCSA-N -1 0 299.326 2.616 50 30 CFEARM Cc1[n-]n(-c2ccccc2)c(=O)c1N=Nc1cccc(O)c1 ZINC000100429662 375621886 /nfs/dbraw/zinc/62/18/86/375621886.db2.gz GHQVISHSPGEKTJ-SDXDJHTJSA-N -1 0 294.314 2.583 50 30 CFEARM Cc1ccc(C([O-])=C(C#N)C(=O)C[C@H]2CCOC2)c(C)c1 ZINC000102707530 375689823 /nfs/dbraw/zinc/68/98/23/375689823.db2.gz VMWFJYDLNMIHBM-UKRRQHHQSA-N -1 0 285.343 2.622 50 30 CFEARM Cc1ccc(CNC(=O)C(C#N)=C([O-])c2ccsc2)cc1 ZINC000102752351 375691519 /nfs/dbraw/zinc/69/15/19/375691519.db2.gz KCNFMYJVUHGZBZ-CQSZACIVSA-N -1 0 298.367 2.695 50 30 CFEARM O=[N+]([O-])c1ccc([O-])c(/C=N\Cc2nc3ccccc3[nH]2)c1 ZINC000104212248 375775141 /nfs/dbraw/zinc/77/51/41/375775141.db2.gz XYLSBUKTXGOQAT-PXNMLYILSA-N -1 0 296.286 2.796 50 30 CFEARM N#Cc1c(C(=O)[O-])cc(Br)cc1C(F)F ZINC000263623872 190070575 /nfs/dbraw/zinc/07/05/75/190070575.db2.gz LLVLHYSJTMAQRI-UHFFFAOYSA-N -1 0 276.036 2.957 50 30 CFEARM N#Cc1ccc(Oc2ccc(C(=O)[O-])cc2)cc1C#N ZINC000000241263 169584402 /nfs/dbraw/zinc/58/44/02/169584402.db2.gz WBLCQMXLGKWTAV-UHFFFAOYSA-N -1 0 264.240 2.920 50 30 CFEARM N#Cc1c(NC(=O)CCCC(=O)[O-])sc2c1CCCC2 ZINC000000314002 169605717 /nfs/dbraw/zinc/60/57/17/169605717.db2.gz DNSUIRTWONTYEZ-UHFFFAOYSA-N -1 0 292.360 2.692 50 30 CFEARM N#Cc1ccc(C(=O)[O-])nc1/C=C\c1cccc(F)c1 ZINC000222075910 382800654 /nfs/dbraw/zinc/80/06/54/382800654.db2.gz JKFQVJMLQXEIKI-XQRVVYSFSA-N -1 0 268.247 2.961 50 30 CFEARM C=CC/C(=C\c1cc(OC)c(OC)c(OC)c1)C(=O)[O-] ZINC000223817982 382807278 /nfs/dbraw/zinc/80/72/78/382807278.db2.gz MYLSVBJPATYTOW-YRNVUSSQSA-N -1 0 278.304 2.757 50 30 CFEARM CCCC(=O)[N-]S(=O)(=O)c1ccc(N=NN(C)C)cc1 ZINC000252636490 383423073 /nfs/dbraw/zinc/42/30/73/383423073.db2.gz XIXUZLFILBOXAI-UHFFFAOYSA-N -1 0 298.368 2.692 50 30 CFEARM Cc1nnc(NN=Cc2ccc(C(C)(C)C)cc2)[n-]c1=O ZINC000253534233 383462088 /nfs/dbraw/zinc/46/20/88/383462088.db2.gz BIYGCKLPWMRSBP-UHFFFAOYSA-N -1 0 285.351 2.629 50 30 CFEARM CCS(=O)(=O)c1ccc([O-])c(N=Cc2ccc(C)o2)c1 ZINC000254478314 383467901 /nfs/dbraw/zinc/46/79/01/383467901.db2.gz DWSGQDMNOVEVPN-UHFFFAOYSA-N -1 0 293.344 2.838 50 30 CFEARM C=CC1CCN(C(=O)CCc2ccc(C(=O)[O-])cc2)CC1 ZINC000191592755 393599335 /nfs/dbraw/zinc/59/93/35/393599335.db2.gz ZNQLOXCRQMJJBR-UHFFFAOYSA-N -1 0 287.359 2.742 50 30 CFEARM O=C([N-]S(=O)(=O)CC1CC1)c1cccc2ccccc21 ZINC000073539086 393652102 /nfs/dbraw/zinc/65/21/02/393652102.db2.gz WVYODTSDWULLPQ-UHFFFAOYSA-N -1 0 289.356 2.884 50 30 CFEARM COc1cccc(-c2nc(C)c(C(=O)[O-])cc2C#N)c1OC ZINC000215112259 397619259 /nfs/dbraw/zinc/61/92/59/397619259.db2.gz LOPDLMZLZRYIAZ-UHFFFAOYSA-N -1 0 298.298 2.644 50 30 CFEARM Cc1[n-]sc(=NC(=O)Oc2ccccc2)c1C#N ZINC000006825046 170246922 /nfs/dbraw/zinc/24/69/22/170246922.db2.gz QBPGOTKMBASIAG-UHFFFAOYSA-N -1 0 259.290 2.934 50 30 CFEARM N#Cc1ccsc1NC(=O)CC1(CC(=O)[O-])CCCC1 ZINC000006880631 170252349 /nfs/dbraw/zinc/25/23/49/170252349.db2.gz FQYUDPFSLIXDRI-UHFFFAOYSA-N -1 0 292.360 2.983 50 30 CFEARM O=CC(N=Nc1ccc(Cl)cc1)=C([O-])c1ccncc1 ZINC000008672641 170344720 /nfs/dbraw/zinc/34/47/20/170344720.db2.gz RWXYPHWLEQOLNY-QGOAFFKASA-N -1 0 287.706 2.585 50 30 CFEARM N#Cc1cccc(NC(=O)c2ccc(C(=O)[O-])cc2)c1 ZINC000008727751 170349972 /nfs/dbraw/zinc/34/99/72/170349972.db2.gz XAGQOOIKHBHRNK-UHFFFAOYSA-N -1 0 266.256 2.509 50 30 CFEARM CCCCSc1[n-]c(=O)c(C(=O)OCC)cc1C#N ZINC000008829602 170356929 /nfs/dbraw/zinc/35/69/29/170356929.db2.gz FJBIVLWGQIEJOO-UHFFFAOYSA-N -1 0 280.349 2.728 50 30 CFEARM COc1ccc(C=CC(=O)c2c([O-])oc(C)cc2=O)cc1 ZINC000009303967 170370464 /nfs/dbraw/zinc/37/04/64/170370464.db2.gz CXLFZVUSUBLADF-VMPITWQZSA-N -1 0 286.283 2.559 50 30 CFEARM N#Cc1ccccc1[N-]S(=O)(=O)c1cc(F)cc(F)c1 ZINC000009377345 170374989 /nfs/dbraw/zinc/37/49/89/170374989.db2.gz LRXCJKACJLNFMV-UHFFFAOYSA-N -1 0 294.282 2.637 50 30 CFEARM N#Cc1ccc(-c2ccc(C(=O)[O-])c(F)c2)cc1O ZINC000065341557 303186892 /nfs/dbraw/zinc/18/68/92/303186892.db2.gz FUQIYGVUFPSIRX-UHFFFAOYSA-N -1 0 257.220 2.768 50 30 CFEARM C=C[C@H](CC(=O)N1CCC[C@H](C(=O)[O-])C1)c1ccccc1 ZINC000190477818 534672973 /nfs/dbraw/zinc/67/29/73/534672973.db2.gz KHYZMNABCBDCGN-HIFRSBDPSA-N -1 0 287.359 2.670 50 30 CFEARM Cc1ccc(C=CC([O-])=C2C(=O)C=C(C)OC2=O)c(C)c1 ZINC000102500371 618260220 /nfs/dbraw/zinc/26/02/20/618260220.db2.gz KOVDDKZXZITNQO-MOEXGYKKSA-N -1 0 284.311 2.532 50 30 CFEARM Cc1nc(-c2cccc(F)c2F)c(C#N)cc1C(=O)[O-] ZINC000534658782 781120986 /nfs/dbraw/zinc/12/09/86/781120986.db2.gz LUQACKXCWKGNQV-UHFFFAOYSA-N -1 0 274.226 2.905 50 30 CFEARM COc1ccc(/C=N/c2ccccn2)c(C(=O)[O-])c1OC ZINC000097972122 230388473 /nfs/dbraw/zinc/38/84/73/230388473.db2.gz LOZXIECRVRTSMQ-RQZCQDPDSA-N -1 0 286.287 2.548 50 30 CFEARM N#Cc1ccc(C(=O)[C@H]2CC[C@@H](C(=O)[O-])CC2)cc1 ZINC000100449875 230391912 /nfs/dbraw/zinc/39/19/12/230391912.db2.gz KSHPJPJXUBRPEF-JOCQHMNTSA-N -1 0 257.289 2.632 50 30 CFEARM Cc1ccsc1C=Cc1n[n-]c(=O)c(C#N)c1C ZINC000096919875 185129860 /nfs/dbraw/zinc/12/98/60/185129860.db2.gz ZBKAJRKKNRDQIK-ARJAWSKDSA-N -1 0 257.318 2.903 50 30 CFEARM O=C(/C=C/c1ccc([N+](=O)[O-])c([O-])c1)c1nccs1 ZINC000075137278 347058379 /nfs/dbraw/zinc/05/83/79/347058379.db2.gz CLEVMMBFVHWXMW-DUXPYHPUSA-N -1 0 276.273 2.653 50 30 CFEARM Cc1cc(S(=O)(=O)[N-]C(=O)c2ccccc2F)c(C)o1 ZINC000097231246 347707928 /nfs/dbraw/zinc/70/79/28/347707928.db2.gz IIUFCKPNIODKMA-UHFFFAOYSA-N -1 0 297.307 2.729 50 30 CFEARM CN(C)c1ccc(/C=N/c2ccc(C(=O)[O-])c(O)c2)cc1 ZINC000000071703 371523378 /nfs/dbraw/zinc/52/33/78/371523378.db2.gz ODFBNHLCJVNOEF-LICLKQGHSA-N -1 0 284.315 2.907 50 30 CFEARM C[C@@H]1CCc2c(C#N)c(NC(=O)CCC(=O)[O-])sc2C1 ZINC000000188225 371553350 /nfs/dbraw/zinc/55/33/50/371553350.db2.gz JUXZVNMPMFIMFP-MRVPVSSYSA-N -1 0 292.360 2.548 50 30 CFEARM O=[N+]([O-])c1cccc(/C=N/c2ccccc2O)c1[O-] ZINC000000240728 371566753 /nfs/dbraw/zinc/56/67/53/371566753.db2.gz ANNIUCHBAXJUNU-RIYZIHGNSA-N -1 0 258.233 2.757 50 30 CFEARM Nc1ccccc1N=C(CC(=O)c1ccccc1)C(=O)[O-] ZINC000001825811 371708526 /nfs/dbraw/zinc/70/85/26/371708526.db2.gz VZORQHWLQWBSHQ-GXDHUFHOSA-N -1 0 282.299 2.532 50 30 CFEARM COc1cc([N+](=O)[O-])cc(/C=N/c2ccccc2O)c1[O-] ZINC000003091526 371772682 /nfs/dbraw/zinc/77/26/82/371772682.db2.gz TZTUTEKFAVFMCJ-OVCLIPMQSA-N -1 0 288.259 2.765 50 30 CFEARM O=C([O-])c1ccc(NC2=CC(=O)C(=O)c3ccccc32)cc1 ZINC000003151227 371775892 /nfs/dbraw/zinc/77/58/92/371775892.db2.gz GIDJRIHQYMGPFN-UHFFFAOYSA-N -1 0 293.278 2.603 50 30 CFEARM CC(C)(C)OC(=O)N[C@H](CC(=O)[O-])c1ccc(C#N)cc1 ZINC000002585861 371741708 /nfs/dbraw/zinc/74/17/08/371741708.db2.gz PYMTTWVQVSELBI-GFCCVEGCSA-N -1 0 290.319 2.599 50 30 CFEARM Cc1csc(N=NCc2ccc(C(=O)[O-])cc2)n1 ZINC000004042681 371830374 /nfs/dbraw/zinc/83/03/74/371830374.db2.gz AHCGRRQKKTUZSE-AWNIVKPZSA-N -1 0 261.306 2.596 50 30 CFEARM O=C([O-])c1ccc(/C=C2\C(=O)ON=C2c2ccccc2)cc1 ZINC000004460145 371857205 /nfs/dbraw/zinc/85/72/05/371857205.db2.gz RRXHICFINQISSO-UVTDQMKNSA-N -1 0 293.278 2.729 50 30 CFEARM COc1ccc(C=NNc2ccccc2C(=O)[O-])cc1O ZINC000011905639 371936172 /nfs/dbraw/zinc/93/61/72/371936172.db2.gz PUXJUZQTNYYQLX-CXUHLZMHSA-N -1 0 286.287 2.545 50 30 CFEARM O=C([O-])c1ccccc1NN=Cc1ccccc1F ZINC000011903687 371937273 /nfs/dbraw/zinc/93/72/73/371937273.db2.gz SJTMJHRFFZUMFL-CXUHLZMHSA-N -1 0 258.252 2.970 50 30 CFEARM CC[C@](C)(Sc1nc(C)ccc1C#N)C(=O)[O-] ZINC000012418555 371963537 /nfs/dbraw/zinc/96/35/37/371963537.db2.gz BECXSNPGKJSMPZ-LBPRGKRZSA-N -1 0 250.323 2.607 50 30 CFEARM C=CCSc1nc([O-])c(CC)c(=O)n1-c1ccccc1 ZINC000016514195 372108967 /nfs/dbraw/zinc/10/89/67/372108967.db2.gz SSUVZJFZAUEGBW-UHFFFAOYSA-N -1 0 288.372 2.779 50 30 CFEARM CSc1nc(Nc2ccc(Cl)cc2)c(C#N)c(=O)[n-]1 ZINC000017111480 372127970 /nfs/dbraw/zinc/12/79/70/372127970.db2.gz SQUUZMFLEULGHS-UHFFFAOYSA-N -1 0 292.751 2.760 50 30 CFEARM O=C([O-])[C@H](Cc1ccccc1)/N=C/c1ccccc1O ZINC000033368660 372491603 /nfs/dbraw/zinc/49/16/03/372491603.db2.gz SPDLZINLBDKUKZ-MPMPPSQCSA-N -1 0 269.300 2.507 50 30 CFEARM CS(=O)(=O)[N-]C(=O)C1(c2ccc(F)cc2)CCCC1 ZINC000048478761 373188557 /nfs/dbraw/zinc/18/85/57/373188557.db2.gz GNDQYJIUDHPCDZ-UHFFFAOYSA-N -1 0 285.340 2.554 50 30 CFEARM C[C@@H](Oc1cccc(/C=C/C(=O)c2cccnc2)c1)C(=O)[O-] ZINC000058464456 373658418 /nfs/dbraw/zinc/65/84/18/373658418.db2.gz FQIPCKKYCITQRF-ABZNLYFFSA-N -1 0 297.310 2.830 50 30 CFEARM CO[C@@H](C(=O)[N-]S(=O)(=O)CC(C)(C)C)c1ccccc1 ZINC000079037028 374585485 /nfs/dbraw/zinc/58/54/85/374585485.db2.gz ZNCQWPOZOMKEMZ-GFCCVEGCSA-N -1 0 299.392 2.707 50 30 CFEARM C#CCOCCC(=O)Nc1cc(Cl)c([O-])c(Cl)c1 ZINC000097143514 375530556 /nfs/dbraw/zinc/53/05/56/375530556.db2.gz JODPYKCQYIYCGT-UHFFFAOYSA-N -1 0 288.130 2.677 50 30 CFEARM Cc1cc(S(=O)(=O)[N-]C(=O)C(C)(C)C)c(C)o1 ZINC000097231240 375542346 /nfs/dbraw/zinc/54/23/46/375542346.db2.gz CWMPBSAQTZCHSW-UHFFFAOYSA-N -1 0 259.327 2.588 50 30 CFEARM C#CCN(C(=O)c1cc(F)c(F)c([O-])c1F)C1CCCC1 ZINC000097374957 375553005 /nfs/dbraw/zinc/55/30/05/375553005.db2.gz MFCRPNDVROFNCV-UHFFFAOYSA-N -1 0 297.276 2.828 50 30 CFEARM COc1ccc(N=NC(C=O)=C([O-])c2ccccc2)cc1 ZINC000100364248 375619695 /nfs/dbraw/zinc/61/96/95/375619695.db2.gz NGERMRGKRPZCKJ-OBGWFSINSA-N -1 0 282.299 2.545 50 30 CFEARM O=[N+]([O-])c1ccc(/C=N/c2ccc([N+](=O)[O-])cc2[O-])cc1 ZINC000100456108 375622411 /nfs/dbraw/zinc/62/24/11/375622411.db2.gz GNDQTJIKKPHGTI-RIYZIHGNSA-N -1 0 287.231 2.959 50 30 CFEARM CC1(C)CC(=O)C=C(NCc2ccc(C(=O)[O-])cc2)C1 ZINC000100001676 375611928 /nfs/dbraw/zinc/61/19/28/375611928.db2.gz HLPHVUQJWWDIJD-UHFFFAOYSA-N -1 0 273.332 2.747 50 30 CFEARM Cn1cc(C#N)cc1C(=O)Nc1ccc2[n-]c(=S)oc2c1 ZINC000160753415 378796332 /nfs/dbraw/zinc/79/63/32/378796332.db2.gz QZOXQKJXQGUICT-UHFFFAOYSA-N -1 0 298.327 2.579 50 30 CFEARM Cc1cc(-c2ccc(C(=O)[O-])cc2)nc(C)c1C#N ZINC000534585563 382934238 /nfs/dbraw/zinc/93/42/38/382934238.db2.gz HCVFOTJWLLHIJF-UHFFFAOYSA-N -1 0 252.273 2.935 50 30 CFEARM C=CCn1c(C)csc1=Nc1ccc(C(=O)[O-])cc1 ZINC000252669717 383425575 /nfs/dbraw/zinc/42/55/75/383425575.db2.gz ILQDDPZTNZNHRH-UHFFFAOYSA-N -1 0 274.345 2.975 50 30 CFEARM Cn1c2ccccc2nc1N=Cc1cccc([N+](=O)[O-])c1[O-] ZINC000254791268 383471463 /nfs/dbraw/zinc/47/14/63/383471463.db2.gz DVYUKEJIVMEQHL-UHFFFAOYSA-N -1 0 296.286 2.938 50 30 CFEARM Cc1ccccc1[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1CC1 ZINC000096420379 256760946 /nfs/dbraw/zinc/76/09/46/256760946.db2.gz JSGDUJGCROCVOX-UONOGXRCSA-N -1 0 293.388 2.795 50 30 CFEARM CCCS(=O)(=O)[N-]C(=O)CCc1ccc(C)cc1C ZINC000096416186 256764366 /nfs/dbraw/zinc/76/43/66/256764366.db2.gz JRXOJZPKZMWBDP-UHFFFAOYSA-N -1 0 283.393 2.932 50 30 CFEARM O=C([N-]S(=O)(=O)CC1CC1)[C@@H]1CCCc2ccccc21 ZINC000073539149 393651318 /nfs/dbraw/zinc/65/13/18/393651318.db2.gz YVZMDOYVBUSBHN-CQSZACIVSA-N -1 0 293.388 2.803 50 30 CFEARM CCC[C@@H](C)CS(=O)(=O)[N-]C(=O)C=Cc1ccncc1 ZINC000079023959 393713925 /nfs/dbraw/zinc/71/39/25/393713925.db2.gz WQDGDHACVADPNY-BTDICHCPSA-N -1 0 296.392 2.817 50 30 CFEARM CCCC[C@H](CC)CC(=O)Nc1nc(C#N)c(C#N)[n-]1 ZINC000096409655 393822260 /nfs/dbraw/zinc/82/22/60/393822260.db2.gz OPAZHDFNKKFOIU-JTQLQIEISA-N -1 0 273.340 2.698 50 30 CFEARM Cn1c(Cl)cnc1/C=C/C(=O)c1ccccc1[O-] ZINC000004772728 170014734 /nfs/dbraw/zinc/01/47/34/170014734.db2.gz QBBFQBPTZNVWQY-VOTSOKGWSA-N -1 0 262.696 2.675 50 30 CFEARM O=S(=O)([O-])c1ccc(NN=Cc2ccccc2F)cc1 ZINC000004952781 170044865 /nfs/dbraw/zinc/04/48/65/170044865.db2.gz QFDQWYOIBFJOFS-OQLLNIDSSA-N -1 0 294.307 2.518 50 30 CFEARM Cc1[nH]nc(N=NCc2ccccc2Cl)c1C(=O)[O-] ZINC000009691997 170384550 /nfs/dbraw/zinc/38/45/50/170384550.db2.gz IKNQOHYWAWCPGD-MKMNVTDBSA-N -1 0 278.699 2.516 50 30 CFEARM O=C([O-])CCCCCC#CCO[C@H]1CCCCO1 ZINC000045074635 175303027 /nfs/dbraw/zinc/30/30/27/175303027.db2.gz BNWVOWGHORIPKA-CQSZACIVSA-N -1 0 254.326 2.568 50 30 CFEARM CC(C)[C@@H](CC(=O)[N-]S(C)(=O)=O)c1ccccc1 ZINC000078410928 177339234 /nfs/dbraw/zinc/33/92/34/177339234.db2.gz URWXCCYNCZBGDB-GFCCVEGCSA-N -1 0 269.366 2.732 50 30 CFEARM Cc1ccc(C(=O)[N-]S(=O)(=O)C(C)C)cc1Cl ZINC000078411419 177339259 /nfs/dbraw/zinc/33/92/59/177339259.db2.gz PNWOZYJTQXMGCY-UHFFFAOYSA-N -1 0 275.757 2.691 50 30 CFEARM CC(=O)Nc1ccc(C=NNc2cccc(C(=O)[O-])c2)cc1 ZINC000254909127 618411621 /nfs/dbraw/zinc/41/16/21/618411621.db2.gz XLNUVHPNYSVVNC-UHFFFAOYSA-N -1 0 297.314 2.789 50 30 CFEARM CCN(C[C@@H](C)C#N)C(=O)c1cc(F)cc(Cl)c1[O-] ZINC000095963345 185044991 /nfs/dbraw/zinc/04/49/91/185044991.db2.gz FYYZYEKDIXGPGX-QMMMGPOBSA-N -1 0 284.718 2.806 50 30 CFEARM N#Cc1cccnc1[N-]S(=O)(=O)c1cc2ccccc2o1 ZINC000170604046 348055907 /nfs/dbraw/zinc/05/59/07/348055907.db2.gz OTZQNFNZQFZCQT-UHFFFAOYSA-N -1 0 299.311 2.500 50 30 CFEARM O=C([O-])c1cc(C(=O)/C=C\c2cnc3ccccn23)cs1 ZINC000606443889 351270298 /nfs/dbraw/zinc/27/02/98/351270298.db2.gz XSRLBEGFYDQQEW-PLNGDYQASA-N -1 0 298.323 2.990 50 30 CFEARM CCc1nc(C([O-])=C(C#N)C(=O)Nc2cccc(C)c2)co1 ZINC000123603223 540380046 /nfs/dbraw/zinc/38/00/46/540380046.db2.gz MUPHFNWBHCLQKT-GFCCVEGCSA-N -1 0 297.314 2.507 50 30 CFEARM O=C([O-])c1cc(/N=C/c2ccccc2O)ccc1O ZINC000000061169 371519670 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