smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)[C@@H]1CN(Cc2ccccc2C#N)C[C@H]1C(=O)[O-] ZINC000091859401 180275445 /nfs/dbraw/zinc/27/54/45/180275445.db2.gz ZYODYPGBKDBTMC-LSDHHAIUSA-N -1 3 272.348 2.347 50 30 CEEAHM [O-]c1ccc(Br)cc1C=Nc1nc[nH]n1 ZINC000000039775 361120402 /nfs/dbraw/zinc/12/04/02/361120402.db2.gz DYFZFYNIGDYWDR-NYYWCZLTSA-N -1 3 267.086 2.023 50 30 CEEAHM N#Cc1ccccc1[N-]C(=S)NC(=O)C1CCC1 ZINC000001003842 361195882 /nfs/dbraw/zinc/19/58/82/361195882.db2.gz MDXBFBULXUNZSA-UHFFFAOYSA-N -1 3 259.334 2.171 50 30 CEEAHM CC(C)(C)[C@H](C#N)[N-]S(=O)(=O)CC1CCCC1 ZINC000089621374 363982933 /nfs/dbraw/zinc/98/29/33/363982933.db2.gz XLZWVQNKEOLQPS-NSHDSACASA-N -1 3 258.387 2.034 50 30 CEEAHM CC(=O)C1=C(C)NC(=O)N[C@H]1c1cc(Cl)ccc1[O-] ZINC000100189090 364541963 /nfs/dbraw/zinc/54/19/63/364541963.db2.gz KCGXZIRVWKAVFC-LBPRGKRZSA-N -1 3 280.711 2.263 50 30 CEEAHM C=C(C)C[C@H](C)C(=O)Nc1cc(-c2nccn2C)[n-]n1 ZINC000186441793 368975363 /nfs/dbraw/zinc/97/53/63/368975363.db2.gz NFOWUPUUQLXEMK-JTQLQIEISA-N -1 3 273.340 2.351 50 30 CEEAHM C=C(C)C[C@H](C)C(=O)Nc1cc(-c2nccn2C)n[n-]1 ZINC000186441793 368975367 /nfs/dbraw/zinc/97/53/67/368975367.db2.gz NFOWUPUUQLXEMK-JTQLQIEISA-N -1 3 273.340 2.351 50 30 CEEAHM [O-]c1ccc2oc3c(c2c1C=Nn1cnnc1)CCCC3 ZINC000254522936 371537381 /nfs/dbraw/zinc/53/73/81/371537381.db2.gz SYCAHTSTPSCITH-UHFFFAOYSA-N -1 3 282.303 2.491 50 30 CEEAHM O=[N+]([O-])c1ccc(/C(CN2CCCCC2)=N/[O-])cc1 ZINC000020413860 171183383 /nfs/dbraw/zinc/18/33/83/171183383.db2.gz WAMCFUBGKKOGOU-BUHFOSPRSA-N -1 3 263.297 2.259 50 30 CEEAHM O=C(CCCCCCC(=O)Nc1ccccc1)N[O-] ZINC000001543873 260005506 /nfs/dbraw/zinc/00/55/06/260005506.db2.gz WAEXFXRVDQXREF-UHFFFAOYSA-N -1 3 264.325 2.471 50 30 fda CEEAHM O=C1Nc2ccc(F)cc2C1=N[N-]c1cnccn1 ZINC000044655083 639348996 /nfs/dbraw/zinc/34/89/96/639348996.db2.gz KKQDGIVGJUVFOG-UHFFFAOYSA-N -1 3 257.228 2.034 50 30 CEEAHM C#C[C@@H](C)OC(=O)c1cnc(-c2cccc([N+](=O)[O-])c2)[n-]1 ZINC000095945724 185038335 /nfs/dbraw/zinc/03/83/35/185038335.db2.gz NWKVAKGTXIBLKA-SECBINFHSA-N -1 3 285.259 2.163 50 30 CEEAHM C#C[C@@H](C)OC(=O)c1c[n-]c(-c2cccc([N+](=O)[O-])c2)n1 ZINC000095945724 185038336 /nfs/dbraw/zinc/03/83/36/185038336.db2.gz NWKVAKGTXIBLKA-SECBINFHSA-N -1 3 285.259 2.163 50 30 CEEAHM Cc1nnc(C)n1/N=C/c1cc(Br)ccc1[O-] ZINC000000228406 282312157 /nfs/dbraw/zinc/31/21/57/282312157.db2.gz AVBPKESBYDKXKV-AWNIVKPZSA-N -1 3 295.140 2.245 50 30 CEEAHM Cc1sc([N-][NH+]=CCCc2ccccc2)nc1[O-] ZINC000004405195 539392582 /nfs/dbraw/zinc/39/25/82/539392582.db2.gz XOKWSQFALMFREQ-GMROUXNLSA-N -1 3 261.350 2.213 50 30 CEEAHM Cc1sc(NN=CCCc2ccccc2)nc1[O-] ZINC000004405195 539392585 /nfs/dbraw/zinc/39/25/85/539392585.db2.gz XOKWSQFALMFREQ-GMROUXNLSA-N -1 3 261.350 2.213 50 30 CEEAHM CCOC(=O)C1=C([O-])CSC1=Nc1ccc(C)cc1 ZINC000000350498 361163990 /nfs/dbraw/zinc/16/39/90/361163990.db2.gz AUWFBYRJBSKVGH-UHFFFAOYSA-N -1 3 277.345 2.498 50 30 CEEAHM CCOC(=O)c1c([O-])csc1Nc1ccc(C)cc1 ZINC000000350498 361163991 /nfs/dbraw/zinc/16/39/91/361163991.db2.gz AUWFBYRJBSKVGH-UHFFFAOYSA-N -1 3 277.345 2.498 50 30 CEEAHM Cc1nnc(=O)[n-]c1NN=Cc1ccc(Cl)c(Cl)c1 ZINC000003947131 361295606 /nfs/dbraw/zinc/29/56/06/361295606.db2.gz NJVHOLBQKBWWNI-LHHJGKSTSA-N -1 3 298.133 2.226 50 30 CEEAHM O=c1[n-][nH]c2c1[C@@H](c1ccco1)C1=C(CCCC1=O)N2 ZINC000018200375 361516853 /nfs/dbraw/zinc/51/68/53/361516853.db2.gz JWUHBDUUCVOLQM-NSHDSACASA-N -1 3 271.276 2.273 50 30 CEEAHM Cc1cc([N-]C(=O)[C@@H](C)N(C)Cc2cccc(C#N)c2)on1 ZINC000026329518 361638979 /nfs/dbraw/zinc/63/89/79/361638979.db2.gz KCCOMJFBKFDVGZ-GFCCVEGCSA-N -1 3 298.346 2.314 50 30 CEEAHM N#CCN1NC2=C(CCCCC2)[C@@]1([O-])C(F)(F)F ZINC000004487018 303155402 /nfs/dbraw/zinc/15/54/02/303155402.db2.gz OVIUHGALPNXAIH-PSASIEDQSA-N -1 3 261.247 2.013 50 30 CEEAHM O=C(COC1CCCC1)Nc1nnc(-c2ccccn2)[n-]1 ZINC000053528129 362495305 /nfs/dbraw/zinc/49/53/05/362495305.db2.gz QOCXIIMJPOHCBZ-UHFFFAOYSA-N -1 3 287.323 2.414 50 30 CEEAHM O=C(COC1CCCC1)Nc1nc(-c2ccccn2)n[n-]1 ZINC000053528129 362495314 /nfs/dbraw/zinc/49/53/14/362495314.db2.gz QOCXIIMJPOHCBZ-UHFFFAOYSA-N -1 3 287.323 2.414 50 30 CEEAHM O=C(COC1CCCC1)Nc1n[n-]c(-c2ccccn2)n1 ZINC000053528129 362495319 /nfs/dbraw/zinc/49/53/19/362495319.db2.gz QOCXIIMJPOHCBZ-UHFFFAOYSA-N -1 3 287.323 2.414 50 30 CEEAHM Cc1nnc(=O)[n-]c1NN=Cc1c(Cl)cccc1Cl ZINC000003946796 361294971 /nfs/dbraw/zinc/29/49/71/361294971.db2.gz FPJNFTQTJMQWPD-LHHJGKSTSA-N -1 3 298.133 2.226 50 30 CEEAHM Cc1cc([N-]C(=O)[C@H](C)Oc2ccc(C#N)cc2)on1 ZINC000010562616 361353573 /nfs/dbraw/zinc/35/35/73/361353573.db2.gz CBDAXRSRLHIORG-JTQLQIEISA-N -1 3 271.276 2.261 50 30 CEEAHM N#CC1(C(=O)NCc2ccc([O-])c(F)c2)CCCC1 ZINC000089768329 364000026 /nfs/dbraw/zinc/00/00/26/364000026.db2.gz GTNNARWLELFPGQ-UHFFFAOYSA-N -1 3 262.284 2.231 50 30 CEEAHM N#C[C@@H](NC(=O)c1ccc2n[n-]nc2c1)C1CCCCC1 ZINC000097212868 364478743 /nfs/dbraw/zinc/47/87/43/364478743.db2.gz BLRCFEATBSTFAR-CQSZACIVSA-N -1 3 283.335 2.160 50 30 CEEAHM CCOC(=O)C(=N[N-]c1ccccc1)C(=O)C(F)(F)F ZINC000100206516 364541601 /nfs/dbraw/zinc/54/16/01/364541601.db2.gz HIVZWGFKJDAQNI-RQZCQDPDSA-N -1 3 288.225 2.149 50 30 CEEAHM CN1C(=O)C(=NN=Cc2ccccc2[O-])c2ccccc21 ZINC000254402413 371535716 /nfs/dbraw/zinc/53/57/16/371535716.db2.gz CFSPDALRFCSFLM-UHFFFAOYSA-N -1 3 279.299 2.192 50 30 CEEAHM CC1(C)Oc2ccc3ccc(=O)oc3c2C(=C[O-])C1=O ZINC000013153953 276157358 /nfs/dbraw/zinc/15/73/58/276157358.db2.gz PKZPZORLDZRVPS-CLFYSBASSA-N -1 3 272.256 2.432 50 30 CEEAHM CC1(C)Oc2ccc3ccc(=O)oc3c2C(C=O)=C1[O-] ZINC000013153953 276157359 /nfs/dbraw/zinc/15/73/59/276157359.db2.gz PKZPZORLDZRVPS-CLFYSBASSA-N -1 3 272.256 2.432 50 30 CEEAHM C[S@@](=O)c1ccc(C([O-])=C(C#N)c2ccccn2)cc1 ZINC000048540382 362282923 /nfs/dbraw/zinc/28/29/23/362282923.db2.gz NJWNUBGJIIXIBA-RBZFPXEDSA-N -1 3 284.340 2.309 50 30 CEEAHM CCOC(=O)C(=O)[N-]c1sc2c(c1C#N)CC[C@H](C)C2 ZINC000002787625 361251308 /nfs/dbraw/zinc/25/13/08/361251308.db2.gz CNSKURFJNHRIDZ-QMMMGPOBSA-N -1 3 292.360 2.246 50 30 CEEAHM O=C1[N-]/C(=N\N=C\c2ccco2)S[C@@H]1Cc1ccccc1 ZINC000004595316 361323189 /nfs/dbraw/zinc/32/31/89/361323189.db2.gz BJMSPELDKZUYRY-BVTUPMQUSA-N -1 3 299.355 2.444 50 30 CEEAHM O=c1[n-]c(=O)c(N=Cc2ccc(Cl)cc2Cl)c[nH]1 ZINC000018276669 361518777 /nfs/dbraw/zinc/51/87/77/361518777.db2.gz WSCZUZGXNBMXAO-LNKIKWGQSA-N -1 3 284.102 2.121 50 30 CEEAHM O=c1nc(/C=N/[O-])n(-c2ccccc2)c2ccccc12 ZINC000103757772 364668740 /nfs/dbraw/zinc/66/87/40/364668740.db2.gz APZPNNGRSNXCBU-MHWRWJLKSA-N -1 3 265.272 2.194 50 30 CEEAHM C=CCN=C([S-])NN=Cc1ccc(Br)o1 ZINC000252476916 371441420 /nfs/dbraw/zinc/44/14/20/371441420.db2.gz DUKRAWTWODGRSY-UHFFFAOYSA-N -1 3 288.170 2.437 50 30 CEEAHM O=C(CON=Cc1ccccc1[O-])NC1CCCCC1 ZINC000254376083 371534451 /nfs/dbraw/zinc/53/44/51/371534451.db2.gz NDEOKBPEJFJUPV-UHFFFAOYSA-N -1 3 276.336 2.192 50 30 CEEAHM CCCCn1c(=O)[n-]nc1SCc1ccc(C#N)cn1 ZINC000514646634 379134802 /nfs/dbraw/zinc/13/48/02/379134802.db2.gz OGCKCIJOMKJLPU-UHFFFAOYSA-N -1 3 289.364 2.343 50 30 CEEAHM C=CCC(F)(F)C(=O)[N-][C@@H]1COc2ccccc21 ZINC000293014541 256848959 /nfs/dbraw/zinc/84/89/59/256848959.db2.gz OHQPWJGSUFPGPM-SNVBAGLBSA-N -1 3 253.248 2.448 50 30 CEEAHM [O-]c1ccccc1C=NN1C(=S)N=NC1c1cccnc1 ZINC000001244854 169692983 /nfs/dbraw/zinc/69/29/83/169692983.db2.gz QMFZMLXPCRVBDO-CXUHLZMHSA-N -1 3 297.343 2.217 50 30 CEEAHM Cc1ncc(CO)c(/C=N/c2ccc(F)cc2)c1[O-] ZINC000005110500 170066595 /nfs/dbraw/zinc/06/65/95/170066595.db2.gz RZXSCHHRDDPUSM-REZTVBANSA-N -1 3 260.268 2.478 50 30 CEEAHM N#CCc1nc(=O)c2c3c(sc2[n-]1)CCCCC3 ZINC000021948713 171338866 /nfs/dbraw/zinc/33/88/66/171338866.db2.gz NIFLPUBXTPFMLP-UHFFFAOYSA-N -1 3 259.334 2.320 50 30 CEEAHM C=CCn1c(=O)[n-]nc1SCc1ccc(F)cc1F ZINC000096469727 527285502 /nfs/dbraw/zinc/28/55/02/527285502.db2.gz IJBJDOAQYYTMHB-UHFFFAOYSA-N -1 3 283.303 2.328 50 30 CEEAHM Cc1cc(F)c(S(=O)(=O)[N-]CCCCC#N)cc1F ZINC000096475479 230379450 /nfs/dbraw/zinc/37/94/50/230379450.db2.gz IWLLWMAVSLEQBW-UHFFFAOYSA-N -1 3 288.319 2.245 50 30 CEEAHM CC(C)(C#N)[N-]S(=O)(=O)c1ccc(Cl)cc1F ZINC000095939292 185034952 /nfs/dbraw/zinc/03/49/52/185034952.db2.gz HJBUFZAEHLJSPW-UHFFFAOYSA-N -1 3 276.720 2.060 50 30 CEEAHM C#C[C@@H](C)[N-]S(=O)(=O)c1ccccc1C(F)(F)F ZINC000124021020 187118643 /nfs/dbraw/zinc/11/86/43/187118643.db2.gz DWPRWOJRBAKOHG-MRVPVSSYSA-N -1 3 277.267 2.005 50 30 CEEAHM O=C1CCCC2=Nc3nonc3[N-][C@H](c3cccc(O)c3)C12 ZINC000012391375 361381159 /nfs/dbraw/zinc/38/11/59/361381159.db2.gz JXBYZXCRTMUURW-CYBMUJFWSA-N -1 3 298.302 2.361 50 30 CEEAHM [O-]c1cc(O)ccc1/C=N\N1CCN(c2ccccc2)CC1 ZINC000015685183 361477384 /nfs/dbraw/zinc/47/73/84/361477384.db2.gz YWMXWXLJJAEYIR-AQTBWJFISA-N -1 3 297.358 2.254 50 30 CEEAHM C=CC[N-]S(=O)(=O)c1cc(Cl)ccc1OCC ZINC000004855590 170031167 /nfs/dbraw/zinc/03/11/67/170031167.db2.gz NNWLOEHFDBGMAB-UHFFFAOYSA-N -1 3 275.757 2.203 50 30 CEEAHM CCOC(=O)Cc1nnc([N-]C(=O)c2cccs2)s1 ZINC000001276758 528919301 /nfs/dbraw/zinc/91/93/01/528919301.db2.gz DVDRPHFGKVXPSS-UHFFFAOYSA-N -1 3 297.361 2.342 50 30 CEEAHM CS[C@H](C)C(=O)Nc1nnc(C(F)(F)F)[n-]1 ZINC000032627367 361747510 /nfs/dbraw/zinc/74/75/10/361747510.db2.gz GKPWTZCCHDTLDE-GSVOUGTGSA-N -1 3 254.237 2.163 50 30 CEEAHM CS[C@H](C)C(=O)Nc1nc(C(F)(F)F)n[n-]1 ZINC000032627367 361747516 /nfs/dbraw/zinc/74/75/16/361747516.db2.gz GKPWTZCCHDTLDE-GSVOUGTGSA-N -1 3 254.237 2.163 50 30 CEEAHM O=C(CCc1cccnc1)Nc1nnc(C(F)(F)F)[n-]1 ZINC000036714230 361851761 /nfs/dbraw/zinc/85/17/61/361851761.db2.gz BYHJPSYCTVEYTC-UHFFFAOYSA-N -1 3 285.229 2.439 50 30 CEEAHM O=C(CCc1cccnc1)Nc1nc(C(F)(F)F)n[n-]1 ZINC000036714230 361851766 /nfs/dbraw/zinc/85/17/66/361851766.db2.gz BYHJPSYCTVEYTC-UHFFFAOYSA-N -1 3 285.229 2.439 50 30 CEEAHM CCn1nnc2cc(C([O-])=C(C#N)c3ccccn3)ccc21 ZINC000041493869 362037881 /nfs/dbraw/zinc/03/78/81/362037881.db2.gz JWHNYRZQYOMHRJ-GFCCVEGCSA-N -1 3 291.314 2.336 50 30 CEEAHM C=CC[N-]S(=O)(=O)c1ccc(OC)c(Cl)c1Cl ZINC000002179149 361230453 /nfs/dbraw/zinc/23/04/53/361230453.db2.gz DHRJYFJXGPBEAU-UHFFFAOYSA-N -1 3 296.175 2.466 50 30 CEEAHM N/C(=N/[O-])c1csc(-c2ccc(F)cc2F)n1 ZINC000004284669 361308708 /nfs/dbraw/zinc/30/87/08/361308708.db2.gz GHPGODRHTJYHPC-UHFFFAOYSA-N -1 3 255.249 2.183 50 30 CEEAHM COc1ccccc1NN=Cc1c([O-])c(C)ncc1CO ZINC000004365187 361313362 /nfs/dbraw/zinc/31/33/62/361313362.db2.gz HJWVAZPGRSCCPK-CAOOACKPSA-N -1 3 287.319 2.043 50 30 CEEAHM N#Cc1cc2c(ccn(C3CCCCCC3)c2=O)[n-]c1=O ZINC000006161465 361336851 /nfs/dbraw/zinc/33/68/51/361336851.db2.gz GBGVUTWFBRKHMJ-UHFFFAOYSA-N -1 3 283.331 2.457 50 30 CEEAHM Cc1cc([N-]C(=O)[C@@H](C)Oc2ccc(C#N)cc2)on1 ZINC000010562613 361353049 /nfs/dbraw/zinc/35/30/49/361353049.db2.gz CBDAXRSRLHIORG-SNVBAGLBSA-N -1 3 271.276 2.261 50 30 CEEAHM [O-]c1csc(NN=C2C3CC4CC(C3)CC2C4)n1 ZINC000017241895 361507241 /nfs/dbraw/zinc/50/72/41/361507241.db2.gz GRQFKZOXHUGPKM-UHFFFAOYSA-N -1 3 263.366 2.018 50 30 CEEAHM CSCCC(=O)Nc1nnc(C(F)(F)F)[n-]1 ZINC000026252172 361637188 /nfs/dbraw/zinc/63/71/88/361637188.db2.gz HQBSUXHLAKAORO-UHFFFAOYSA-N -1 3 254.237 2.165 50 30 CEEAHM CSCCC(=O)Nc1nc(C(F)(F)F)n[n-]1 ZINC000026252172 361637191 /nfs/dbraw/zinc/63/71/91/361637191.db2.gz HQBSUXHLAKAORO-UHFFFAOYSA-N -1 3 254.237 2.165 50 30 CEEAHM C=C[C@H](CC(=O)Nc1nnc(OC)[n-]1)c1ccccc1 ZINC000097048533 364433897 /nfs/dbraw/zinc/43/38/97/364433897.db2.gz NGYIXYUDKOMLNC-SNVBAGLBSA-N -1 3 272.308 2.112 50 30 CEEAHM C=C[C@H](CC(=O)Nc1n[n-]c(OC)n1)c1ccccc1 ZINC000097048533 364433903 /nfs/dbraw/zinc/43/39/03/364433903.db2.gz NGYIXYUDKOMLNC-SNVBAGLBSA-N -1 3 272.308 2.112 50 30 CEEAHM C=C[C@H](CC(=O)Nc1nc(OC)n[n-]1)c1ccccc1 ZINC000097048533 364433910 /nfs/dbraw/zinc/43/39/10/364433910.db2.gz NGYIXYUDKOMLNC-SNVBAGLBSA-N -1 3 272.308 2.112 50 30 CEEAHM Cc1ccc(C#N)cc1S(=O)(=O)[N-]c1ccncc1F ZINC000097046999 364431891 /nfs/dbraw/zinc/43/18/91/364431891.db2.gz UPGKQFRIDJFICL-UHFFFAOYSA-N -1 3 291.307 2.202 50 30 CEEAHM O=C1c2c([O-])ccc(O)c2C(=O)C(Cl)=C1Cl ZINC000003874463 285013924 /nfs/dbraw/zinc/01/39/24/285013924.db2.gz UVESKDKGJSABKP-UHFFFAOYSA-N -1 3 259.044 2.166 50 30 in-vitro CEEAHM C#Cc1cccc(N[C@H](C)C(=O)[N-]c2cc(C)no2)c1 ZINC000030010375 400106442 /nfs/dbraw/zinc/10/64/42/400106442.db2.gz NUCTZGRZOFIIOF-LLVKDONJSA-N -1 3 269.304 2.403 50 30 CEEAHM C=C1CCC([N-]S(=O)(=O)c2cn(C)c(C(C)C)n2)CC1 ZINC000618256265 348908547 /nfs/dbraw/zinc/90/85/47/348908547.db2.gz FSPHZUCGISPASK-UHFFFAOYSA-N -1 3 297.424 2.321 50 30 CEEAHM O=C(/N=C1\[N-]C(=O)CS1)c1ccc(Cl)c(Cl)c1 ZINC000001300487 361200193 /nfs/dbraw/zinc/20/01/93/361200193.db2.gz QMIPDJXMVIUZMR-UHFFFAOYSA-N -1 3 289.143 2.353 50 30 CEEAHM C=CC[N-]S(=O)(=O)c1c(C)cc(Cl)nc1Cl ZINC000002054183 361227580 /nfs/dbraw/zinc/22/75/80/361227580.db2.gz JYZITLMNWMQFAV-UHFFFAOYSA-N -1 3 281.164 2.161 50 30 CEEAHM N#CC=C([O-])c1cccc(I)c1 ZINC000002599154 361242415 /nfs/dbraw/zinc/24/24/15/361242415.db2.gz RFIKLEHQZPGRIM-UHFFFAOYSA-N -1 3 271.057 2.388 50 30 CEEAHM CCOC(=O)c1cc(Br)c(C#N)cc1[O-] ZINC000263623625 190070257 /nfs/dbraw/zinc/07/02/57/190070257.db2.gz JDIDHJMPPWRYSS-UHFFFAOYSA-N -1 3 270.082 2.203 50 30 CEEAHM O=C1C=C([O-])[C@@H](n2cncn2)[C@H](c2cc(F)ccc2F)C1 ZINC000013598801 296313672 /nfs/dbraw/zinc/31/36/72/296313672.db2.gz UQDSLURICQRQJA-FZMZJTMJSA-N -1 3 291.257 2.296 50 30 CEEAHM O=C1C=C([O-])C[C@@H](c2cc(F)ccc2F)[C@@H]1n1cncn1 ZINC000013598801 296313674 /nfs/dbraw/zinc/31/36/74/296313674.db2.gz UQDSLURICQRQJA-FZMZJTMJSA-N -1 3 291.257 2.296 50 30 CEEAHM Cc1sc(NN=Cc2ccc(Cl)cc2)nc1[O-] ZINC000003098874 400104037 /nfs/dbraw/zinc/10/40/37/400104037.db2.gz GWZVMNYOTPGVLK-NRLRWNIESA-N -1 3 267.741 2.281 50 30 CEEAHM Cc1nnc(=O)[n-]c1NN=Cc1ccc(C(C)(C)C)cc1 ZINC000004749837 170011427 /nfs/dbraw/zinc/01/14/27/170011427.db2.gz PCCQWJPHZMSLNV-CXUHLZMHSA-N -1 3 285.351 2.217 50 30 CEEAHM N#CCCn1cc(/C=N/[O-])c(-c2ccc(F)cc2)n1 ZINC000005049999 170061285 /nfs/dbraw/zinc/06/12/85/170061285.db2.gz WMIJMOCEQSMYED-LZYBPNLTSA-N -1 3 258.256 2.411 50 30 CEEAHM Cc1ncc(CO)c(/C=N/CCc2ccccc2)c1[O-] ZINC000005110510 170066740 /nfs/dbraw/zinc/06/67/40/170066740.db2.gz PKBWDUIRQFMRRW-LICLKQGHSA-N -1 3 270.332 2.250 50 30 CEEAHM C[C@@H](C#N)[N-]S(=O)(=O)Cc1ccccc1C(F)(F)F ZINC000127141375 187285023 /nfs/dbraw/zinc/28/50/23/187285023.db2.gz MRRRLOHUYLRLAU-QMMMGPOBSA-N -1 3 292.282 2.037 50 30 CEEAHM N#Cc1ccccc1[N-]C(=O)c1ccc([N+](=O)[O-])o1 ZINC000000239970 361150658 /nfs/dbraw/zinc/15/06/58/361150658.db2.gz VKAQQKVHMLUTEU-UHFFFAOYSA-N -1 3 257.205 2.312 50 30 CEEAHM CCNC(=S)N/N=C/c1c([O-])ccc2ccccc21 ZINC000002521986 361237919 /nfs/dbraw/zinc/23/79/19/361237919.db2.gz IDWSYZMSXOBZMW-CXUHLZMHSA-N -1 3 273.361 2.363 50 30 CEEAHM O=c1[nH][n-]c2c1[C@H](c1ccc(O)cc1)C1=C(CCCC1=O)N2 ZINC000018195513 361516428 /nfs/dbraw/zinc/51/64/28/361516428.db2.gz CGMFVYPLIOKUBB-GFCCVEGCSA-N -1 3 297.314 2.385 50 30 CEEAHM Cn1cc(C=CC([O-])=C(C#N)c2nc3ccccc3o2)cn1 ZINC000054734695 394561272 /nfs/dbraw/zinc/56/12/72/394561272.db2.gz 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VDOGHLLCXXOENH-UHFFFAOYSA-N -1 3 261.350 2.417 50 30 CEEAHM Cc1nc([N-]C(=O)c2cnns2)sc1SCC#N ZINC000048697984 394522314 /nfs/dbraw/zinc/52/23/14/394522314.db2.gz SBQLPWHSEOLWKX-UHFFFAOYSA-N -1 3 297.390 2.171 50 30 CEEAHM CN(C(=O)C(C#N)=C([O-])c1ccoc1)c1ccccc1 ZINC000101093422 400250009 /nfs/dbraw/zinc/25/00/09/400250009.db2.gz VYTWWJYOJPHPQS-ZDUSSCGKSA-N -1 3 268.272 2.265 50 30 CEEAHM Cc1ncc(CO)c(C=NNc2ccccc2)c1[O-] ZINC000004951053 170044837 /nfs/dbraw/zinc/04/48/37/170044837.db2.gz ACVJLORANYOXLT-LZYBPNLTSA-N -1 3 257.293 2.034 50 30 CEEAHM CC(C)(C)OC(=O)N[C@H](CC(=O)N[O-])c1ccc(F)cc1 ZINC000035629903 172310516 /nfs/dbraw/zinc/31/05/16/172310516.db2.gz HMKUOJOIHMASFQ-LLVKDONJSA-N -1 3 298.314 2.287 50 30 CEEAHM CCC[C@H](C#N)[N-]S(=O)(=O)c1ccc(Cl)s1 ZINC000040363912 174247560 /nfs/dbraw/zinc/24/75/60/174247560.db2.gz NXLLFHNNTNDNFD-SSDOTTSWSA-N -1 3 278.786 2.372 50 30 CEEAHM Cc1nc(C)c(C(=O)C=Cc2cccc(F)c2)c(=O)[n-]1 ZINC000040490346 174291382 /nfs/dbraw/zinc/29/13/82/174291382.db2.gz OVAJFMBFAQRKAZ-VOTSOKGWSA-N -1 3 272.279 2.422 50 30 CEEAHM O=C1c2ccccc2C(=O)N1/N=C/c1ccccc1[O-] ZINC000000290866 361157056 /nfs/dbraw/zinc/15/70/56/361157056.db2.gz JDRIMKFORWHLEO-CXUHLZMHSA-N -1 3 266.256 2.022 50 30 CEEAHM CC(=NN1CCN(c2ccccn2)CC1)c1ccccc1[O-] ZINC000245311043 370808073 /nfs/dbraw/zinc/80/80/73/370808073.db2.gz LWSMIYVMNWJVDH-UHFFFAOYSA-N -1 3 296.374 2.333 50 30 CEEAHM CCC(=NNC(=N)N)c1cc(Cl)cc(Cl)c1[O-] ZINC000263632061 371944790 /nfs/dbraw/zinc/94/47/90/371944790.db2.gz JVBLPNGIANPEGS-UHFFFAOYSA-N -1 3 275.139 2.296 50 30 CEEAHM O=c1[nH]c(NN=Cc2ccccc2[O-])nc2ccccc12 ZINC000004095082 285195785 /nfs/dbraw/zinc/19/57/85/285195785.db2.gz UVPNAUZBMHUDLX-CXUHLZMHSA-N -1 3 280.287 2.075 50 30 CEEAHM Cc1c(/C=C2\C(=O)[N-]C(=O)c3ccccc32)cc(C#N)n1C ZINC000096925149 394698087 /nfs/dbraw/zinc/69/80/87/394698087.db2.gz TYALKISFOJEOOV-NVNXTCNLSA-N -1 3 291.310 2.016 50 30 CEEAHM C/C(=N\N1C(=O)c2ccccc2C1=O)c1ccccc1[O-] ZINC000005685578 170128577 /nfs/dbraw/zinc/12/85/77/170128577.db2.gz YUWJDZXDBIDSEL-LICLKQGHSA-N -1 3 280.283 2.412 50 30 CEEAHM C=CCn1nnc([N-]C(=O)c2ccc(-c3ccccc3)o2)n1 ZINC000010148882 170398771 /nfs/dbraw/zinc/39/87/71/170398771.db2.gz JYCLBTVXKSLDAU-UHFFFAOYSA-N -1 3 295.302 2.371 50 30 CEEAHM N#Cc1cc([N-]S(=O)(=O)C[C@@H]2CCCCO2)ccc1F ZINC000076937293 177133789 /nfs/dbraw/zinc/13/37/89/177133789.db2.gz GINXWATUEINDLW-LBPRGKRZSA-N -1 3 298.339 2.008 50 30 CEEAHM Cc1c(C=Cc2nc3c(c(=O)[n-]2)CCCC3)cc(C#N)n1C ZINC000083536360 806887276 /nfs/dbraw/zinc/88/72/76/806887276.db2.gz RBMNDCISMMTETN-BQYQJAHWSA-N -1 3 294.358 2.338 50 30 CEEAHM CCCCCCC[C@](O)([C@H](N)C(=O)[O-])C(F)(F)F ZINC000059126568 362647220 /nfs/dbraw/zinc/64/72/20/362647220.db2.gz GUVCCAQERQHURZ-SCZZXKLOSA-N -1 3 271.279 2.052 50 30 CEEAHM Cn1cc([C@@H](O)C/N=C\c2c([O-])ccc3ccccc32)cn1 ZINC000606442995 347473958 /nfs/dbraw/zinc/47/39/58/347473958.db2.gz JBZJJFWLWSQNCM-NBPJVQFTSA-N -1 3 295.342 2.431 50 30 CEEAHM CCOC(=O)C(=O)[N-]c1sc2c(c1C#N)CC[C@@H](C)C2 ZINC000002787626 361251337 /nfs/dbraw/zinc/25/13/37/361251337.db2.gz CNSKURFJNHRIDZ-MRVPVSSYSA-N -1 3 292.360 2.246 50 30 CEEAHM O=C1[N-]/C(=N\N=C\c2ccco2)S[C@H]1Cc1ccccc1 ZINC000004595317 361323225 /nfs/dbraw/zinc/32/32/25/361323225.db2.gz BJMSPELDKZUYRY-RKPNYOAGSA-N -1 3 299.355 2.444 50 30 CEEAHM C=CCC(F)(F)C(=O)[N-][C@H]1COc2ccccc21 ZINC000293014535 377393713 /nfs/dbraw/zinc/39/37/13/377393713.db2.gz OHQPWJGSUFPGPM-JTQLQIEISA-N -1 3 253.248 2.448 50 30 CEEAHM N#Cc1cc([N-]S(=O)(=O)C[C@H]2CCCCO2)ccc1F ZINC000076937295 177133539 /nfs/dbraw/zinc/13/35/39/177133539.db2.gz GINXWATUEINDLW-GFCCVEGCSA-N -1 3 298.339 2.008 50 30 CEEAHM C/C(=N\n1c(C)cc(C)c(C#N)c1=O)c1ccccc1[O-] ZINC000000587961 277732224 /nfs/dbraw/zinc/73/22/24/277732224.db2.gz UGKBIFJCEAZZRR-LDADJPATSA-N -1 3 281.315 2.315 50 30 CEEAHM C[S@](=O)c1ccc(C([O-])=C(C#N)c2ccccn2)cc1 ZINC000048540388 362282881 /nfs/dbraw/zinc/28/28/81/362282881.db2.gz NJWNUBGJIIXIBA-ZUOKHONESA-N -1 3 284.340 2.309 50 30 CEEAHM N#CC=C([O-])c1ccccc1I ZINC000002599156 361242468 /nfs/dbraw/zinc/24/24/68/361242468.db2.gz PFKFSGXOWIECNG-UHFFFAOYSA-N -1 3 271.057 2.388 50 30 CEEAHM [O-]/N=C\c1cnc(N2CCN(c3ccccc3)CC2)s1 ZINC000005589731 361334056 /nfs/dbraw/zinc/33/40/56/361334056.db2.gz ZNPRVYBMAZDKEJ-WJDWOHSUSA-N -1 3 288.376 2.278 50 30 CEEAHM Cc1cc(=O)[n-]c(NC(=N)Nc2ccc(C(C)C)cc2)n1 ZINC000012653138 361395248 /nfs/dbraw/zinc/39/52/48/361395248.db2.gz NTQPRJPJZJGSSF-UHFFFAOYSA-N -1 3 285.351 2.260 50 30 CEEAHM CCOC(=O)C(Cl)=N[N-]c1ccc(F)cc1F ZINC000100415144 364545941 /nfs/dbraw/zinc/54/59/41/364545941.db2.gz PYAVEXZNKQKOJP-DHDCSXOGSA-N -1 3 262.643 2.492 50 30 CEEAHM O=C1C=C(Br)C(=O)c2c([O-])cccc21 ZINC000000517259 296313811 /nfs/dbraw/zinc/31/38/11/296313811.db2.gz QQUYEYJPZLCULC-UHFFFAOYSA-N -1 3 253.051 2.050 50 30 CEEAHM CCCC[N-]C(=S)C(=O)Nc1ccccc1C#N ZINC000020583008 171257584 /nfs/dbraw/zinc/25/75/84/171257584.db2.gz NKJNBDSBQLECPJ-UHFFFAOYSA-N -1 3 261.350 2.214 50 30 CEEAHM O=C1c2c(O)cc([O-])cc2OC/C1=C\c1ccc(O)cc1 ZINC000015206087 275030858 /nfs/dbraw/zinc/03/08/58/275030858.db2.gz PKCWSPYCHMNVKB-BJMVGYQFSA-N -1 3 284.267 2.462 50 30 biogenic,in-vitro CEEAHM CC(C)(C)[C@H](C#N)[N-]S(=O)(=O)c1cc(F)cc(F)c1 ZINC000075110392 278522741 /nfs/dbraw/zinc/52/27/41/278522741.db2.gz WBYQWHPDPGEKFK-NSHDSACASA-N -1 3 288.319 2.181 50 30 CEEAHM Cn1c2ccccc2nc1C(C#N)=C([O-])C1=CCOCC1 ZINC000170597334 344485731 /nfs/dbraw/zinc/48/57/31/344485731.db2.gz ZJOREHQCRFZFRK-LBPRGKRZSA-N -1 3 281.315 2.096 50 30 CEEAHM N#Cc1cccnc1NCc1cc(=O)[n-]c(C2CCC2)n1 ZINC000585136668 345007311 /nfs/dbraw/zinc/00/73/11/345007311.db2.gz OVAXSTRSJWPJID-UHFFFAOYSA-N -1 3 281.319 2.328 50 30 CEEAHM C=CCSc1nc2[n-]ncc2c(=O)n1-c1ccccc1 ZINC000003913790 361294559 /nfs/dbraw/zinc/29/45/59/361294559.db2.gz WVLRBPQXIFAWFC-UHFFFAOYSA-N -1 3 284.344 2.387 50 30 CEEAHM C=CCSc1nc2n[n-]cc2c(=O)n1-c1ccccc1 ZINC000003913790 361294563 /nfs/dbraw/zinc/29/45/63/361294563.db2.gz WVLRBPQXIFAWFC-UHFFFAOYSA-N -1 3 284.344 2.387 50 30 CEEAHM Cc1cc([O-])c2c(c1O)C(=O)C(Cl)=C(Cl)C2=O ZINC000005903501 394459557 /nfs/dbraw/zinc/45/95/57/394459557.db2.gz CLKWUVFJHCDRCH-UHFFFAOYSA-N -1 3 273.071 2.474 50 30 CEEAHM CCOC(=O)CN/C(=N/[O-])c1c(Cl)cccc1Cl ZINC000004695222 170000204 /nfs/dbraw/zinc/00/02/04/170000204.db2.gz YODAUEQSYCHMTP-UHFFFAOYSA-N -1 3 291.134 2.282 50 30 CEEAHM Cc1ccc2c(c1)C(=N[N-]c1cnccn1)C(=O)N2 ZINC000044655226 639348976 /nfs/dbraw/zinc/34/89/76/639348976.db2.gz JDRWRDJBOPVCDI-UHFFFAOYSA-N -1 3 253.265 2.203 50 30 CEEAHM Cn1c2ccccc2nc1C(C#N)=C([O-])C1=CCOCC1 ZINC000170597335 344485908 /nfs/dbraw/zinc/48/59/08/344485908.db2.gz ZJOREHQCRFZFRK-GFCCVEGCSA-N -1 3 281.315 2.096 50 30 CEEAHM CCCc1cc(=O)[n-]c(NC(=N)Nc2ccc(C)c(C)c2)n1 ZINC000013549971 361431097 /nfs/dbraw/zinc/43/10/97/361431097.db2.gz YDEXOQPTERWPAQ-UHFFFAOYSA-N -1 3 299.378 2.398 50 30 CEEAHM Cc1cccc([O-])c1NC(=O)c1cc(C#N)cn1C ZINC000170592974 367382916 /nfs/dbraw/zinc/38/29/16/367382916.db2.gz RSPRDQSPTKZSSL-UHFFFAOYSA-N -1 3 255.277 2.163 50 30 CEEAHM CC(C)=CC(C)=N[N-]S(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000252510817 371450688 /nfs/dbraw/zinc/45/06/88/371450688.db2.gz BXZDASLGFNNOID-UHFFFAOYSA-N -1 3 297.336 2.215 50 30 CEEAHM CCc1oc(C(=O)[N-]c2ccncc2C#N)cc1C(=O)OC ZINC000253392866 189987396 /nfs/dbraw/zinc/98/73/96/189987396.db2.gz JRNAWCZHGRJPTO-UHFFFAOYSA-N -1 3 299.286 2.148 50 30 CEEAHM Cn1cc(C=CC([O-])=C(C#N)c2nc3ccccc3o2)cn1 ZINC000054734697 394561053 /nfs/dbraw/zinc/56/10/53/394561053.db2.gz NOEUYOVFMYGLFL-DGMVEKRQSA-N -1 3 292.298 2.451 50 30 CEEAHM COc1cc(C(=O)/C=C\c2ccnn2C)ccc1[O-] ZINC000006827501 170246726 /nfs/dbraw/zinc/24/67/26/170246726.db2.gz ALUMWUQXXGGPJZ-XQRVVYSFSA-N -1 3 258.277 2.030 50 30 CEEAHM N#Cc1[n-]nc2cc([N+](=O)[O-])cc(Br)c12 ZINC000014983037 283247523 /nfs/dbraw/zinc/24/75/23/283247523.db2.gz BWPLCIKGEAWQIL-UHFFFAOYSA-N -1 3 267.042 2.105 50 30 CEEAHM N#Cc1n[n-]c2cc([N+](=O)[O-])cc(Br)c12 ZINC000014983037 283247527 /nfs/dbraw/zinc/24/75/27/283247527.db2.gz BWPLCIKGEAWQIL-UHFFFAOYSA-N -1 3 267.042 2.105 50 30 CEEAHM C/C(=N\n1c(C)cc(C)c(C#N)c1=O)c1ccc([O-])cc1 ZINC000000588497 361188089 /nfs/dbraw/zinc/18/80/89/361188089.db2.gz RLRXVNRMGWHFDT-LDADJPATSA-N -1 3 281.315 2.315 50 30 CEEAHM CC(C)=CC[C@@H](O)C1=CC(=O)c2c(O)ccc([O-])c2C1=O ZINC000002015152 361226694 /nfs/dbraw/zinc/22/66/94/361226694.db2.gz NEZONWMXZKDMKF-SNVBAGLBSA-N -1 3 288.299 2.120 50 30 endogenous,in-man CEEAHM CC(C)=CC[C@@H](O)C1=CC(=O)c2c([O-])ccc(O)c2C1=O ZINC000002015152 361226700 /nfs/dbraw/zinc/22/67/00/361226700.db2.gz NEZONWMXZKDMKF-SNVBAGLBSA-N -1 3 288.299 2.120 50 30 endogenous,in-man CEEAHM NC(=O)N/C(CSCc1c(F)cccc1Cl)=N/[O-] ZINC000013464717 361428046 /nfs/dbraw/zinc/42/80/46/361428046.db2.gz PQGVLIZKXWERFE-UHFFFAOYSA-N -1 3 291.735 2.168 50 30 CEEAHM CCOc1nc2cc(C(=O)NC3(C#N)CCC3)ccc2[n-]1 ZINC000241231242 370782212 /nfs/dbraw/zinc/78/22/12/370782212.db2.gz KTGPBIGUSSCGLC-UHFFFAOYSA-N -1 3 284.319 2.138 50 30 CEEAHM CCOc1nc2ccc(C(=O)NC3(C#N)CCC3)cc2[n-]1 ZINC000241231242 370782216 /nfs/dbraw/zinc/78/22/16/370782216.db2.gz KTGPBIGUSSCGLC-UHFFFAOYSA-N -1 3 284.319 2.138 50 30 CEEAHM CC(=NN1C(=O)c2ccccc2C1=O)c1ccccc1[O-] ZINC000252463090 371440625 /nfs/dbraw/zinc/44/06/25/371440625.db2.gz YUWJDZXDBIDSEL-UHFFFAOYSA-N -1 3 280.283 2.412 50 30 CEEAHM [O-]c1cc(O)ccc1C=NNC(=S)Nc1ccccc1 ZINC000252600281 371458053 /nfs/dbraw/zinc/45/80/53/371458053.db2.gz DQHWPCQJQSIHFT-UHFFFAOYSA-N -1 3 287.344 2.418 50 30 CEEAHM O=C1CS/C(=N\c2ccccc2Br)[N-]1 ZINC000011637993 296341721 /nfs/dbraw/zinc/34/17/21/296341721.db2.gz ICUTYEFQMGGZKT-UHFFFAOYSA-N -1 3 271.139 2.300 50 30 CEEAHM C[S@](=O)c1ccc(C([O-])=C(C#N)c2ccccn2)cc1 ZINC000048540384 362282329 /nfs/dbraw/zinc/28/23/29/362282329.db2.gz NJWNUBGJIIXIBA-RNODOKPDSA-N -1 3 284.340 2.309 50 30 CEEAHM N#Cc1cccc(/C=C2/C(=O)[N-]C(=O)c3ccccc32)c1 ZINC000058536914 283202653 /nfs/dbraw/zinc/20/26/53/283202653.db2.gz QKFVNMDDLVUPMN-OQLLNIDSSA-N -1 3 274.279 2.369 50 30 CEEAHM CSc1n[n-]c(NC(=O)c2ccccc2)c1C#N ZINC000005237311 278178719 /nfs/dbraw/zinc/17/87/19/278178719.db2.gz GFFGIMYONYFDAM-UHFFFAOYSA-N -1 3 258.306 2.256 50 30 CEEAHM CSc1[n-]nc(NC(=O)c2ccccc2)c1C#N ZINC000005237311 278178721 /nfs/dbraw/zinc/17/87/21/278178721.db2.gz GFFGIMYONYFDAM-UHFFFAOYSA-N -1 3 258.306 2.256 50 30 CEEAHM C#C[C@H](C)OC(=O)c1cnc(-c2cccc([N+](=O)[O-])c2)[n-]1 ZINC000095945723 185038127 /nfs/dbraw/zinc/03/81/27/185038127.db2.gz NWKVAKGTXIBLKA-VIFPVBQESA-N -1 3 285.259 2.163 50 30 CEEAHM C#C[C@H](C)OC(=O)c1c[n-]c(-c2cccc([N+](=O)[O-])c2)n1 ZINC000095945723 185038128 /nfs/dbraw/zinc/03/81/28/185038128.db2.gz NWKVAKGTXIBLKA-VIFPVBQESA-N -1 3 285.259 2.163 50 30 CEEAHM O=c1[n-][nH]c2c1[C@H](c1cccnc1)C1=C(CCCC1=O)N2 ZINC000018195486 361517164 /nfs/dbraw/zinc/51/71/64/361517164.db2.gz QILCAGQQLMFLOU-LLVKDONJSA-N -1 3 282.303 2.075 50 30 CEEAHM O=c1[nH][n-]c2c1[C@H](c1cccnc1)C1=C(CCCC1=O)N2 ZINC000018195486 361517170 /nfs/dbraw/zinc/51/71/70/361517170.db2.gz QILCAGQQLMFLOU-LLVKDONJSA-N -1 3 282.303 2.075 50 30 CEEAHM CC(C)CCN(CCC#N)C(=O)c1ccc(O)cc1[O-] ZINC000097236531 364485702 /nfs/dbraw/zinc/48/57/02/364485702.db2.gz YCXLOVUHWQSIRI-UHFFFAOYSA-N -1 3 276.336 2.500 50 30 CEEAHM C/C(C[C@H](C)N([O-])C(=O)Nc1cccc([N+](=O)[O-])c1)=N\O ZINC000101272455 364555944 /nfs/dbraw/zinc/55/59/44/364555944.db2.gz KHSLKCUSGSNYIF-PFMRQGHBSA-N -1 3 296.283 2.447 50 30 CEEAHM Cn1ccnc1C(=N[O-])C(=O)c1ccc(Cl)cc1 ZINC000252590700 371458255 /nfs/dbraw/zinc/45/82/55/371458255.db2.gz AUXRREGZIBHSKC-UHFFFAOYSA-N -1 3 263.684 2.135 50 30 CEEAHM [O-]c1cc(O)ccc1C=NN1CCN(c2ccccc2)CC1 ZINC000254293351 371533981 /nfs/dbraw/zinc/53/39/81/371533981.db2.gz YWMXWXLJJAEYIR-UHFFFAOYSA-N -1 3 297.358 2.254 50 30 CEEAHM [O-]/N=C1\CCCc2c1nc(-c1ccc(F)cc1)n2O ZINC000004730587 394456819 /nfs/dbraw/zinc/45/68/19/394456819.db2.gz ADFKMGPTFALQBU-MHWRWJLKSA-N -1 3 261.256 2.441 50 30 CEEAHM N#CC(C(=O)Nc1ccccn1)=C([O-])c1ccc(F)cc1 ZINC000103717642 400258796 /nfs/dbraw/zinc/25/87/96/400258796.db2.gz NDDRPYWIEBGERN-GFCCVEGCSA-N -1 3 283.262 2.182 50 30 CEEAHM CC(C)(C)[C@@](C)(C#N)[N-]S(=O)(=O)CCc1ccccc1 ZINC000095995703 277247032 /nfs/dbraw/zinc/24/70/32/277247032.db2.gz IXJYRNAZEPOWFU-OAHLLOKOSA-N -1 3 294.420 2.477 50 30 CEEAHM O=c1[nH][n-]c2c1[C@@H](c1ccc(O)cc1)C1=C(CCCC1=O)N2 ZINC000018195515 304624112 /nfs/dbraw/zinc/62/41/12/304624112.db2.gz CGMFVYPLIOKUBB-LBPRGKRZSA-N -1 3 297.314 2.385 50 30 CEEAHM N#CCN1NC2=C(CCCCC2)[C@@]1([O-])C(F)(F)F ZINC000004487019 303155660 /nfs/dbraw/zinc/15/56/60/303155660.db2.gz OVIUHGALPNXAIH-WCBMZHEXSA-N -1 3 261.247 2.013 50 30 CEEAHM CC(=O)C(=C(C)[O-])c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000145532536 344409067 /nfs/dbraw/zinc/40/90/67/344409067.db2.gz LSRDUNWBKHDHFK-IZZDOVSWSA-N -1 3 266.209 2.381 50 30 CEEAHM N#Cc1ccc(Sc2nnc(-c3ccccn3)[n-]2)nc1 ZINC000071910167 363119342 /nfs/dbraw/zinc/11/93/42/363119342.db2.gz GOYIPXBHWMMIAV-UHFFFAOYSA-N -1 3 280.316 2.285 50 30 CEEAHM N#Cc1ccc(Sc2nc(-c3ccccn3)n[n-]2)nc1 ZINC000071910167 363119346 /nfs/dbraw/zinc/11/93/46/363119346.db2.gz GOYIPXBHWMMIAV-UHFFFAOYSA-N -1 3 280.316 2.285 50 30 CEEAHM N#Cc1ccc(Sc2n[n-]c(-c3ccccn3)n2)nc1 ZINC000071910167 363119352 /nfs/dbraw/zinc/11/93/52/363119352.db2.gz GOYIPXBHWMMIAV-UHFFFAOYSA-N -1 3 280.316 2.285 50 30 CEEAHM N/C(CC(=O)Nc1cc(C(F)(F)F)ccc1Cl)=N/[O-] ZINC000013140243 361420886 /nfs/dbraw/zinc/42/08/86/361420886.db2.gz DGJDIMMILZECQC-UHFFFAOYSA-N -1 3 295.648 2.434 50 30 in-vitro CEEAHM C=CCc1cccc(/C=C2\NC(=S)N(CC)C2=O)c1[O-] ZINC000102437116 364595631 /nfs/dbraw/zinc/59/56/31/364595631.db2.gz CATOVISUFNFPTG-XFXZXTDPSA-N -1 3 288.372 2.198 50 30 CEEAHM [O-]c1csc(NN=Cc2ccccc2Br)n1 ZINC000252618470 371459460 /nfs/dbraw/zinc/45/94/60/371459460.db2.gz LHPGDLNZFZMWOZ-UHFFFAOYSA-N -1 3 298.165 2.002 50 30 CEEAHM C#CCOc1ccccc1OC(=O)c1ccc(C#N)[n-]1 ZINC000096483773 527135575 /nfs/dbraw/zinc/13/55/75/527135575.db2.gz RUNRYPZBABEUFX-UHFFFAOYSA-N -1 3 266.256 2.118 50 30 CEEAHM COc1cccc([O-])c1/C=N/CCOC(=O)C(C)C ZINC000001819274 230367038 /nfs/dbraw/zinc/36/70/38/230367038.db2.gz LSFWTNYKMYYSAC-OQLLNIDSSA-N -1 3 265.309 2.019 50 30 CEEAHM Cc1ccccc1C=[NH+][N-]c1ncnc2[n-]cnc21 ZINC000004106454 361300577 /nfs/dbraw/zinc/30/05/77/361300577.db2.gz VKZLPWGVEXGHAD-NGYBGAFCSA-N -1 3 252.281 2.107 50 30 CEEAHM CNC(=S)N=NCc1c([O-])ccc2ccccc21 ZINC000012635748 361395190 /nfs/dbraw/zinc/39/51/90/361395190.db2.gz VBKNSDVSHKOZDD-NVNXTCNLSA-N -1 3 259.334 2.385 50 30 CEEAHM O=c1[nH][n-]c2c1[C@@H](c1cccc(O)c1)C1=C(CCCC1=O)N2 ZINC000018195852 361517183 /nfs/dbraw/zinc/51/71/83/361517183.db2.gz DZYLEWOXOMLPDW-LBPRGKRZSA-N -1 3 297.314 2.385 50 30 CEEAHM C[C@@H](C#N)[N-]S(=O)(=O)c1ccc(F)cc1C(F)(F)F ZINC000095439273 364378651 /nfs/dbraw/zinc/37/86/51/364378651.db2.gz JMNQFPPPTUXZMT-LURJTMIESA-N -1 3 296.245 2.035 50 30 CEEAHM CC(=O)NCC(=O)Nc1cccc(C(C)=O)c1[O-] ZINC000328596723 376856393 /nfs/dbraw/zinc/85/63/93/376856393.db2.gz UPPMKBUBKXJQTP-UHFFFAOYSA-N -1 3 250.254 2.159 50 30 CEEAHM CCC1(C[N-]S(=O)(=O)c2ccsc2C#N)CC1 ZINC000585090483 539316974 /nfs/dbraw/zinc/31/69/74/539316974.db2.gz SLCSYLBCQSJICG-UHFFFAOYSA-N -1 3 270.379 2.088 50 30 CEEAHM O=C1CS/C(=N/N=C/c2c(F)cccc2Cl)[N-]1 ZINC000001046130 361197445 /nfs/dbraw/zinc/19/74/45/361197445.db2.gz FZMOFYNVMBFEMQ-YIXHJXPBSA-N -1 3 271.704 2.032 50 30 CEEAHM Cc1noc([N-]C(=O)c2cccnc2Cl)c1C#N ZINC000001389810 361202312 /nfs/dbraw/zinc/20/23/12/361202312.db2.gz YTTQYTLIKSFZJG-UHFFFAOYSA-N -1 3 262.656 2.155 50 30 CEEAHM CC(C)=CC[C@H](O)C1=CC(=O)c2c(O)ccc([O-])c2C1=O ZINC000002015151 361226476 /nfs/dbraw/zinc/22/64/76/361226476.db2.gz NEZONWMXZKDMKF-JTQLQIEISA-N -1 3 288.299 2.120 50 30 endogenous,in-man CEEAHM CC(C)=CC[C@H](O)C1=CC(=O)c2c([O-])ccc(O)c2C1=O ZINC000002015151 361226480 /nfs/dbraw/zinc/22/64/80/361226480.db2.gz NEZONWMXZKDMKF-JTQLQIEISA-N -1 3 288.299 2.120 50 30 endogenous,in-man CEEAHM CCCc1cc(=O)[n-]c(NN=Cc2ccc(N(C)C)cc2)n1 ZINC000003946819 361294320 /nfs/dbraw/zinc/29/43/20/361294320.db2.gz APKQYFDXQNHRNL-GZTJUZNOSA-N -1 3 299.378 2.234 50 30 CEEAHM CCc1ccc(C=[NH+][N-]c2ncnc3[n-]cnc32)cc1 ZINC000004106452 361300184 /nfs/dbraw/zinc/30/01/84/361300184.db2.gz OAOSRUZSHSOQIL-FBCYGCLPSA-N -1 3 266.308 2.361 50 30 CEEAHM C=CC[N-]S(=O)(=O)c1cc(Cl)c(OC)cc1Cl ZINC000011566145 361359774 /nfs/dbraw/zinc/35/97/74/361359774.db2.gz FOOGPWHCBNYBJY-UHFFFAOYSA-N -1 3 296.175 2.466 50 30 CEEAHM O=C1CCCC2=Nc3nonc3[N-][C@H](c3ccc(O)cc3)C12 ZINC000012321765 361377132 /nfs/dbraw/zinc/37/71/32/361377132.db2.gz HKUVJDPQOJPRBQ-CYBMUJFWSA-N -1 3 298.302 2.361 50 30 CEEAHM O=c1[nH]c2ccc(/N=C/c3ccc([O-])cc3)cc2[nH]1 ZINC000018114489 361514896 /nfs/dbraw/zinc/51/48/96/361514896.db2.gz OORANKDSXZXZDD-OVCLIPMQSA-N -1 3 253.261 2.312 50 30 CEEAHM CC[C@@H](C#N)S(=O)(=O)[N-][C@H](CC(C)C)c1ccccn1 ZINC000095439815 364378534 /nfs/dbraw/zinc/37/85/34/364378534.db2.gz KDYQPFIZAVMJPW-GXTWGEPZSA-N -1 3 295.408 2.390 50 30 CEEAHM Cn1c(CO)nc2cc(N=Cc3ccc(O)cc3[O-])ccc21 ZINC000254619136 371537789 /nfs/dbraw/zinc/53/77/89/371537789.db2.gz JMBLHIRZQMPQTE-UHFFFAOYSA-N -1 3 297.314 2.227 50 30 CEEAHM CCOC(=O)c1c([O-])cc(Br)cc1C#N ZINC000263624436 190071111 /nfs/dbraw/zinc/07/11/11/190071111.db2.gz QLJQOQRCEOEVNZ-UHFFFAOYSA-N -1 3 270.082 2.203 50 30 CEEAHM Cc1oc2c(c1/C(N)=N/[O-])c(F)c(F)c(F)c2F ZINC000004389905 279273737 /nfs/dbraw/zinc/27/37/37/279273737.db2.gz HTHHEKSEMCZMNZ-UHFFFAOYSA-N -1 3 262.162 2.392 50 30 CEEAHM C=CCOC([S-])=NC(=O)Cc1ccccc1Cl ZINC000075279791 343845129 /nfs/dbraw/zinc/84/51/29/343845129.db2.gz GRVPPYSLSUWWPY-UHFFFAOYSA-N -1 3 269.753 2.486 50 30 CEEAHM C=CCOC(=S)[N-]C(=O)Cc1ccccc1Cl ZINC000075279791 343845131 /nfs/dbraw/zinc/84/51/31/343845131.db2.gz GRVPPYSLSUWWPY-UHFFFAOYSA-N -1 3 269.753 2.486 50 30 CEEAHM Cn1cc([C@@H](O)C/N=C/c2c([O-])ccc3ccccc32)cn1 ZINC000170638448 344487349 /nfs/dbraw/zinc/48/73/49/344487349.db2.gz JBZJJFWLWSQNCM-WENWWWKYSA-N -1 3 295.342 2.431 50 30 CEEAHM Cn1[n-]c(=N)c(N=Nc2cccc(Cl)c2Cl)c1N ZINC000003767467 361290023 /nfs/dbraw/zinc/29/00/23/361290023.db2.gz ITPIWGZCANOZAO-ISROFKIHSA-N -1 3 285.138 2.166 50 30 CEEAHM Cc1cc(C)cc(-n2ccnc2SCC(=O)N[O-])c1 ZINC000011613699 361359151 /nfs/dbraw/zinc/35/91/51/361359151.db2.gz KKPWLEDZKPGXQJ-UHFFFAOYSA-N -1 3 277.349 2.087 50 30 CEEAHM Cc1cc(=O)[n-]c(NC(=N)Nc2cccc3ccccc32)n1 ZINC000015986195 361482241 /nfs/dbraw/zinc/48/22/41/361482241.db2.gz PVPGTXRVDLUENJ-UHFFFAOYSA-N -1 3 293.330 2.290 50 30 CEEAHM CC(C)(C)OC(=O)N1CC[C@](C)(/C=N/[O-])[C@H](F)C1 ZINC000095698485 364393621 /nfs/dbraw/zinc/39/36/21/364393621.db2.gz XOKYQYAOCSZDMU-IRRDXNDKSA-N -1 3 260.309 2.432 50 30 CEEAHM O=C(N[O-])C(F)(F)c1ncc(C(F)(F)F)cc1Cl ZINC000261494971 190039868 /nfs/dbraw/zinc/03/98/68/190039868.db2.gz YUFRRZANPMXPLG-UHFFFAOYSA-N -1 3 290.575 2.351 50 30 CEEAHM C=CCNC(=O)[C@H](C)Sc1n[n-]c(-c2cccs2)n1 ZINC000007260069 394460849 /nfs/dbraw/zinc/46/08/49/394460849.db2.gz SJEYKGXBZLIAKM-QMMMGPOBSA-N -1 3 294.405 2.316 50 30 CEEAHM CSc1n[n-]c(NC(=O)COc2ccccc2)c1C#N ZINC000005237309 170078332 /nfs/dbraw/zinc/07/83/32/170078332.db2.gz LABYOKJYHLCYJH-UHFFFAOYSA-N -1 3 288.332 2.021 50 30 CEEAHM CSc1[n-]nc(NC(=O)COc2ccccc2)c1C#N ZINC000005237309 170078334 /nfs/dbraw/zinc/07/83/34/170078334.db2.gz LABYOKJYHLCYJH-UHFFFAOYSA-N -1 3 288.332 2.021 50 30 CEEAHM CCC[C@@H](C#N)[N-]S(=O)(=O)c1ccc(Cl)s1 ZINC000040363910 174247598 /nfs/dbraw/zinc/24/75/98/174247598.db2.gz NXLLFHNNTNDNFD-ZETCQYMHSA-N -1 3 278.786 2.372 50 30 CEEAHM N#Cc1ccccc1OCC(=O)Nc1ccccc1[O-] ZINC000048392164 362264875 /nfs/dbraw/zinc/26/48/75/362264875.db2.gz FXINBZQBVPRCPE-UHFFFAOYSA-N -1 3 268.272 2.281 50 30 CEEAHM CCOC(=O)C(=N[N-]c1ccccc1)C(=O)C(F)(F)F ZINC000013408094 361428200 /nfs/dbraw/zinc/42/82/00/361428200.db2.gz HIVZWGFKJDAQNI-MFOYZWKCSA-N -1 3 288.225 2.149 50 30 CEEAHM C[C@H]1CC(=O)C2C(=Nc3nonc3[N-][C@@H]2c2cccnc2)C1 ZINC000020731016 361584593 /nfs/dbraw/zinc/58/45/93/361584593.db2.gz PFDMAVWKBOUZNU-AMIZOPFISA-N -1 3 297.318 2.296 50 30 CEEAHM Cc1nc2ccccc2c(=O)n1N=Cc1ccccc1[O-] ZINC000252640205 371460819 /nfs/dbraw/zinc/46/08/19/371460819.db2.gz YRHUQCFZMPCIDO-UHFFFAOYSA-N -1 3 279.299 2.293 50 30 CEEAHM Cc1ncc(CO)c(C=Nc2ccc(O)cc2)c1[O-] ZINC000254875927 371540713 /nfs/dbraw/zinc/54/07/13/371540713.db2.gz HDMCLVRSMBMLPV-UHFFFAOYSA-N -1 3 258.277 2.044 50 30 CEEAHM C#CC(CC)(CC)[N-]S(=O)(=O)c1ccc(F)c(F)c1 ZINC000006850633 170249156 /nfs/dbraw/zinc/24/91/56/170249156.db2.gz NDUZGRCUORSHFJ-UHFFFAOYSA-N -1 3 287.331 2.435 50 30 CEEAHM Cc1c(C#N)c2nc3ccccc3n2c([O-])c1C=O ZINC000000522651 280201338 /nfs/dbraw/zinc/20/13/38/280201338.db2.gz UPITUWGOTMBQLX-UHFFFAOYSA-N -1 3 251.245 2.186 50 30 CEEAHM Cc1cc(C)nc(C(C#N)=C([O-])c2ccn3cncc3c2)n1 ZINC000095987665 185056872 /nfs/dbraw/zinc/05/68/72/185056872.db2.gz OVLRGDHRFYQIHZ-AWEZNQCLSA-N -1 3 291.314 2.231 50 30 CEEAHM N=C1N[C@@H]([S-])Nc2sc3c(c21)CCCCC3 ZINC000036618872 361849458 /nfs/dbraw/zinc/84/94/58/361849458.db2.gz LVOWYRLHIMHXIY-LLVKDONJSA-N -1 3 253.396 2.361 50 30 CEEAHM N/C(=N/[O-])[C@@H](O[C@@H]1CCCCO1)c1ccccc1 ZINC000005665926 343354429 /nfs/dbraw/zinc/35/44/29/343354429.db2.gz VMFUVRVSMBFNEG-NEPJUHHUSA-N -1 3 250.298 2.017 50 30 CEEAHM C[S@@](=O)c1ccc(C([O-])=C(C#N)c2ccccn2)cc1 ZINC000048540386 362282567 /nfs/dbraw/zinc/28/25/67/362282567.db2.gz NJWNUBGJIIXIBA-XCLFUZPHSA-N -1 3 284.340 2.309 50 30 CEEAHM Cc1nnsc1C(=O)[N-]c1sccc1C#N ZINC000049026017 362324493 /nfs/dbraw/zinc/32/44/93/362324493.db2.gz XKZDWEJNFNWLON-UHFFFAOYSA-N -1 3 250.308 2.032 50 30 CEEAHM Cn1cc([C@H](O)C/N=C\c2c([O-])ccc3ccccc32)cn1 ZINC000606442990 347473895 /nfs/dbraw/zinc/47/38/95/347473895.db2.gz JBZJJFWLWSQNCM-BDLODKHMSA-N -1 3 295.342 2.431 50 30 CEEAHM Cc1nnc(=O)[n-]c1NN=Cc1ccc(Cl)cc1Cl ZINC000003946787 361294392 /nfs/dbraw/zinc/29/43/92/361294392.db2.gz AASLHXJOACNOIN-LHHJGKSTSA-N -1 3 298.133 2.226 50 30 CEEAHM O=C1CCCC2=Nc3nonc3[N-][C@@H](c3cccc(O)c3)C12 ZINC000012391374 361381590 /nfs/dbraw/zinc/38/15/90/361381590.db2.gz JXBYZXCRTMUURW-ZDUSSCGKSA-N -1 3 298.302 2.361 50 30 CEEAHM CCCCCOc1ccc(C=NN2CC(=O)[N-]C2=O)cc1 ZINC000254568762 371537628 /nfs/dbraw/zinc/53/76/28/371537628.db2.gz 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ZINC000013598797 361433421 /nfs/dbraw/zinc/43/34/21/361433421.db2.gz UQDSLURICQRQJA-RISCZKNCSA-N -1 3 291.257 2.296 50 30 CEEAHM O=C1C=C([O-])C[C@H](c2cc(F)ccc2F)[C@@H]1n1cncn1 ZINC000013598797 361433423 /nfs/dbraw/zinc/43/34/23/361433423.db2.gz UQDSLURICQRQJA-RISCZKNCSA-N -1 3 291.257 2.296 50 30 CEEAHM CCC1(C[N-]S(=O)(=O)c2ccc(C#N)s2)CC1 ZINC000230349542 370454471 /nfs/dbraw/zinc/45/44/71/370454471.db2.gz SBEWJHLXXFOKJS-UHFFFAOYSA-N -1 3 270.379 2.088 50 30 CEEAHM CCCc1sc(NN=Cc2cccs2)nc1[O-] ZINC000006593623 170217521 /nfs/dbraw/zinc/21/75/21/170217521.db2.gz WXRRAPZWQYUXOR-SZJBZFAYSA-N -1 3 267.379 2.470 50 30 CEEAHM C/C(=N\NS(=O)(=O)c1ccccc1)c1ccccc1[O-] ZINC000006675191 170225541 /nfs/dbraw/zinc/22/55/41/170225541.db2.gz LOPDCBFCXPPYKM-RVDMUPIBSA-N -1 3 290.344 2.095 50 30 CEEAHM CC(C)COC[C@@H]1C[C@]2(C[C@H](C)C(=O)C=C2[O-])C(=O)O1 ZINC000012384709 343366552 /nfs/dbraw/zinc/36/65/52/343366552.db2.gz UAMDZKRTLUMYQV-PGUXBMHVSA-N -1 3 282.336 2.012 50 30 CEEAHM CC(C)COC[C@@H]1C[C@]2(C[C@H](C)C([O-])=CC2=O)C(=O)O1 ZINC000012384709 343366555 /nfs/dbraw/zinc/36/65/55/343366555.db2.gz UAMDZKRTLUMYQV-PGUXBMHVSA-N -1 3 282.336 2.012 50 30 CEEAHM O=C1CS/C(=N\N=C\c2cccc(Br)c2)[N-]1 ZINC000001093846 361198194 /nfs/dbraw/zinc/19/81/94/361198194.db2.gz BIMWWQTZLQPHIF-LFYBBSHMSA-N -1 3 298.165 2.002 50 30 CEEAHM Cc1ncc(CO)c(C=NNc2cccc(Cl)n2)c1[O-] ZINC000004181644 361304123 /nfs/dbraw/zinc/30/41/23/361304123.db2.gz SLZZLIYYWHLRAN-OMCISZLKSA-N -1 3 292.726 2.082 50 30 CEEAHM Cc1cccc(NC(=N)Nc2nc3c(c(=O)[n-]2)CCCC3)c1 ZINC000012631358 361394782 /nfs/dbraw/zinc/39/47/82/361394782.db2.gz UEFCYPAHBXDIQQ-UHFFFAOYSA-N -1 3 297.362 2.015 50 30 CEEAHM Oc1ccccc1C=NNc1cccc(-c2nnn[n-]2)c1 ZINC000015081646 361466446 /nfs/dbraw/zinc/46/64/46/361466446.db2.gz BDADNLYGNYCCIA-OQLLNIDSSA-N -1 3 280.291 2.018 50 30 CEEAHM CSc1nnc(NC(=O)Oc2ccccc2)[n-]1 ZINC000017118004 361503858 /nfs/dbraw/zinc/50/38/58/361503858.db2.gz WBSDQGJJHFJYSF-UHFFFAOYSA-N -1 3 250.283 2.151 50 30 CEEAHM CSc1n[n-]c(NC(=O)Oc2ccccc2)n1 ZINC000017118004 361503864 /nfs/dbraw/zinc/50/38/64/361503864.db2.gz WBSDQGJJHFJYSF-UHFFFAOYSA-N -1 3 250.283 2.151 50 30 CEEAHM CSc1nc(NC(=O)Oc2ccccc2)n[n-]1 ZINC000017118004 361503870 /nfs/dbraw/zinc/50/38/70/361503870.db2.gz WBSDQGJJHFJYSF-UHFFFAOYSA-N -1 3 250.283 2.151 50 30 CEEAHM CCOc1cc(/C=N\O)cc(Br)c1[O-] ZINC000100232463 364542365 /nfs/dbraw/zinc/54/23/65/364542365.db2.gz HLFPCKOFKFUDOZ-WZUFQYTHSA-N -1 3 260.087 2.362 50 30 CEEAHM CCOc1cc(/C=N\[O-])cc(Br)c1O ZINC000100232463 364542366 /nfs/dbraw/zinc/54/23/66/364542366.db2.gz HLFPCKOFKFUDOZ-WZUFQYTHSA-N -1 3 260.087 2.362 50 30 CEEAHM C=CCc1cccc(/C=N/n2c(C)nnc2C)c1[O-] ZINC000000228479 169581248 /nfs/dbraw/zinc/58/12/48/169581248.db2.gz QHERJVGZDPKCLM-OQLLNIDSSA-N -1 3 256.309 2.211 50 30 CEEAHM COc1ccc(/C=N/c2ccc(C(N)=O)cc2)cc1[O-] ZINC000000062902 394447812 /nfs/dbraw/zinc/44/78/12/394447812.db2.gz PBDPFNDCDKEXSE-RQZCQDPDSA-N -1 3 270.288 2.250 50 30 CEEAHM Cc1cc(C)nc(C(C#N)=C([O-])c2ccn3cncc3c2)n1 ZINC000095987666 185057071 /nfs/dbraw/zinc/05/70/71/185057071.db2.gz OVLRGDHRFYQIHZ-CQSZACIVSA-N -1 3 291.314 2.231 50 30 CEEAHM N#Cc1ccc(CS(=O)(=O)[N-]c2ncccc2F)cc1 ZINC000095994113 185059719 /nfs/dbraw/zinc/05/97/19/185059719.db2.gz NWJZLGQEEGPAGW-UHFFFAOYSA-N -1 3 291.307 2.034 50 30 CEEAHM C=CCc1cc(C=Cc2nccc(=O)[n-]2)cc(OC)c1O ZINC000170641724 344487498 /nfs/dbraw/zinc/48/74/98/344487498.db2.gz FXINWYOEDQLMOJ-AATRIKPKSA-N -1 3 284.315 2.383 50 30 CEEAHM COC(=O)c1cc(/C=C2/Cc3c(cccc3[O-])C2=O)c[nH]1 ZINC000170656990 344487881 /nfs/dbraw/zinc/48/78/81/344487881.db2.gz RESOVISTWXCBLU-YHYXMXQVSA-N -1 3 283.283 2.329 50 30 CEEAHM N#Cc1ccc(C(=O)O[C@@H](C2CC2)C(F)(F)F)[n-]1 ZINC000155254325 188194649 /nfs/dbraw/zinc/19/46/49/188194649.db2.gz SZXHGFHRRZMUFG-VIFPVBQESA-N -1 3 258.199 2.384 50 30 CEEAHM N#Cc1ccc(C(=O)O[C@H](C2CC2)C(F)(F)F)[n-]1 ZINC000155254433 188194659 /nfs/dbraw/zinc/19/46/59/188194659.db2.gz SZXHGFHRRZMUFG-SECBINFHSA-N -1 3 258.199 2.384 50 30 CEEAHM Cc1nc2ccccc2c(=O)n1/N=C/c1ccccc1[O-] ZINC000000354715 361164966 /nfs/dbraw/zinc/16/49/66/361164966.db2.gz YRHUQCFZMPCIDO-LICLKQGHSA-N -1 3 279.299 2.293 50 30 CEEAHM COC(=O)C([O-])=C(C#N)c1ccc(Cl)c(Cl)c1 ZINC000001616291 361212243 /nfs/dbraw/zinc/21/22/43/361212243.db2.gz ZNAQINFARHONRK-SSDOTTSWSA-N -1 3 272.087 2.343 50 30 CEEAHM Cn1[n-]c(=N)c(N=Nc2cc(Cl)ccc2Cl)c1N ZINC000003767461 361290195 /nfs/dbraw/zinc/29/01/95/361290195.db2.gz LEIWNODVMLLEDQ-ISROFKIHSA-N -1 3 285.138 2.166 50 30 CEEAHM Cc1nc(C)c(C(=O)C=Cc2ccc(N(C)C)cc2)c(=O)[n-]1 ZINC000012537960 361389057 /nfs/dbraw/zinc/38/90/57/361389057.db2.gz RJCGSYWVIVLFDX-JXMROGBWSA-N -1 3 297.358 2.349 50 30 CEEAHM CCOC(=O)c1c2c(sc1NC=O)/C(=N/[O-])CCC2 ZINC000009193808 170366241 /nfs/dbraw/zinc/36/62/41/170366241.db2.gz ODXQHZLYFIPMNL-RIYZIHGNSA-N -1 3 282.321 2.008 50 30 CEEAHM CC(C)(C)OC(=O)N[C@@H](CC(=O)N[O-])c1ccc(F)cc1 ZINC000035629901 172310956 /nfs/dbraw/zinc/31/09/56/172310956.db2.gz HMKUOJOIHMASFQ-NSHDSACASA-N -1 3 298.314 2.287 50 30 CEEAHM CC(C)COC[C@@H]1C[C@@]2(C[C@H](C)C(=O)C=C2[O-])C(=O)O1 ZINC000000270631 343349524 /nfs/dbraw/zinc/34/95/24/343349524.db2.gz UAMDZKRTLUMYQV-ZIBATOQPSA-N -1 3 282.336 2.012 50 30 CEEAHM CC(C)COC[C@@H]1C[C@@]2(C[C@H](C)C([O-])=CC2=O)C(=O)O1 ZINC000000270631 343349532 /nfs/dbraw/zinc/34/95/32/343349532.db2.gz UAMDZKRTLUMYQV-ZIBATOQPSA-N -1 3 282.336 2.012 50 30 CEEAHM CC/C=C\COC(=O)CCc1c(C)[n-]c(=O)c(C#N)c1C ZINC000052749118 362472794 /nfs/dbraw/zinc/47/27/94/362472794.db2.gz GULOZPPFGGUMKW-WAYWQWQTSA-N -1 3 288.347 2.305 50 30 CEEAHM COc1c2c(c(OC)c(/C(Cl)=N/[O-])c1Cl)OCO2 ZINC000015082520 361465723 /nfs/dbraw/zinc/46/57/23/361465723.db2.gz PZZSICSLBNFUJG-RAXLEYEMSA-N -1 3 294.090 2.461 50 30 CEEAHM Cn1c(CO)nc2cc(N=Cc3cccc([O-])c3O)ccc21 ZINC000254870797 371540450 /nfs/dbraw/zinc/54/04/50/371540450.db2.gz DQFGBUHWLZCCFG-UHFFFAOYSA-N -1 3 297.314 2.227 50 30 CEEAHM CC(=O)c1cc(C([O-])=C(C#N)c2ccccn2)n(C)c1 ZINC000049456717 400234022 /nfs/dbraw/zinc/23/40/22/400234022.db2.gz GMWFTFBFRPPIJT-LBPRGKRZSA-N -1 3 267.288 2.113 50 30 CEEAHM CC(=O)NC(=S)[N-]c1sc2c(c1C#N)CCCC2 ZINC000002136165 264248684 /nfs/dbraw/zinc/24/86/84/264248684.db2.gz YXKGEVXNHFFZET-UHFFFAOYSA-N -1 3 279.390 2.331 50 30 CEEAHM N#CCN1NC2=C(CCCCC2)[C@]1([O-])C(F)(F)F ZINC000012379044 303155553 /nfs/dbraw/zinc/15/55/53/303155553.db2.gz OVIUHGALPNXAIH-WPRPVWTQSA-N -1 3 261.247 2.013 50 30 CEEAHM C=CCOc1cccc([N-]S(=O)(=O)Cc2ccon2)c1 ZINC000095986800 185056237 /nfs/dbraw/zinc/05/62/37/185056237.db2.gz ZLNPQULMNXGJNW-UHFFFAOYSA-N -1 3 294.332 2.181 50 30 CEEAHM COc1cc([C@@H](C#N)N2CCO[C@H](C)C2)cc(Cl)c1[O-] ZINC000106540693 186126250 /nfs/dbraw/zinc/12/62/50/186126250.db2.gz ZBEJPVONLRTVIQ-BXKDBHETSA-N -1 3 296.754 2.340 50 30 CEEAHM N#Cc1ccccc1[N-]C(=S)NC(=O)c1cccnc1 ZINC000000267102 361154498 /nfs/dbraw/zinc/15/44/98/361154498.db2.gz JMJLEBWTWRSAQN-UHFFFAOYSA-N -1 3 282.328 2.080 50 30 CEEAHM [O-]c1cc(O)ccc1/C=N/N1CCN(c2ccccc2)CC1 ZINC000000445742 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361639037 /nfs/dbraw/zinc/63/90/37/361639037.db2.gz KCCOMJFBKFDVGZ-LBPRGKRZSA-N -1 3 298.346 2.314 50 30 CEEAHM N#C[C@H](NC(=O)c1ccc2n[n-]nc2c1)C1CCCCC1 ZINC000097212867 364479674 /nfs/dbraw/zinc/47/96/74/364479674.db2.gz BLRCFEATBSTFAR-AWEZNQCLSA-N -1 3 283.335 2.160 50 30 CEEAHM [O-]c1c(Br)cccc1C=Nc1nnc[nH]1 ZINC000100908491 364552682 /nfs/dbraw/zinc/55/26/82/364552682.db2.gz ADGPQTDOKIXRTE-NYYWCZLTSA-N -1 3 267.086 2.023 50 30 CEEAHM CC1(C)[C@H](OC(=O)c2ccc(C#N)[n-]2)[C@@H]2CCCO[C@H]21 ZINC000230233577 370447680 /nfs/dbraw/zinc/44/76/80/370447680.db2.gz YJALAKWJTBYLBV-RAIGVLPGSA-N -1 3 274.320 2.247 50 30 CEEAHM Cc1c(C#N)c2nc3ccccc3n2c([O-])c1C=NO ZINC000252641075 371460606 /nfs/dbraw/zinc/46/06/06/371460606.db2.gz YZCLPLJETGGTIN-UHFFFAOYSA-N -1 3 266.260 2.181 50 30 CEEAHM COc1ccc(-c2nn(CCC#N)cc2C=N[O-])cc1 ZINC000254532264 371537272 /nfs/dbraw/zinc/53/72/72/371537272.db2.gz WXYTUIGXKWRZEZ-UHFFFAOYSA-N -1 3 270.292 2.280 50 30 CEEAHM 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394560834 /nfs/dbraw/zinc/56/08/34/394560834.db2.gz NOEUYOVFMYGLFL-ZHRWSRJISA-N -1 3 292.298 2.451 50 30 CEEAHM CCN(CCC#N)Cn1nc(-c2ccccc2)[n-]c1=S ZINC000048289552 400192119 /nfs/dbraw/zinc/19/21/19/400192119.db2.gz FPBCRYVLXSWFRM-UHFFFAOYSA-N -1 3 287.392 2.427 50 30 CEEAHM Nc1ccc([N+](=O)[O-])cc1/C(=N/[O-])c1ccccc1 ZINC000003896201 169921807 /nfs/dbraw/zinc/92/18/07/169921807.db2.gz ONHUMNWRIVWZHH-FYWRMAATSA-N -1 3 257.249 2.404 50 30 CEEAHM COC(=O)C([O-])=C(C#N)c1cccc2ccccc21 ZINC000006379127 170196199 /nfs/dbraw/zinc/19/61/99/170196199.db2.gz HMHWMDGGGJPCSM-ZDUSSCGKSA-N -1 3 253.257 2.189 50 30 CEEAHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)Oc1ccccc1 ZINC000007286565 170276169 /nfs/dbraw/zinc/27/61/69/170276169.db2.gz VZNBLZUTIMJJJA-UHFFFAOYSA-N -1 3 296.326 2.402 50 30 CEEAHM CCOc1cc(C=NNc2n[nH]c(=S)[n-]2)ccc1O ZINC000008254224 170327421 /nfs/dbraw/zinc/32/74/21/170327421.db2.gz VAHXJEJQFPBFNY-WUXMJOGZSA-N -1 3 279.325 2.018 50 30 CEEAHM C[C@H]1CC(=O)C2C(=Nc3nonc3[N-][C@H]2c2cccnc2)C1 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ZINC000058215244 362613276 /nfs/dbraw/zinc/61/32/76/362613276.db2.gz JFELGBRAXAIQLK-SNAWJCMRSA-N -1 3 288.303 2.039 50 30 CEEAHM NC(=O)c1[nH]nc2ccc(N=Cc3ccccc3[O-])cc21 ZINC000606443683 347474173 /nfs/dbraw/zinc/47/41/73/347474173.db2.gz SWYLOXZCQHMUOO-UHFFFAOYSA-N -1 3 280.287 2.118 50 30 CEEAHM CC(C)(C)[C@@H](C#N)[N-]S(=O)(=O)c1cc(F)cc(F)c1 ZINC000075110391 363441485 /nfs/dbraw/zinc/44/14/85/363441485.db2.gz WBYQWHPDPGEKFK-LLVKDONJSA-N -1 3 288.319 2.181 50 30 CEEAHM C#CCN/C(=N/[O-])c1ncc(C(F)(F)F)cc1Cl ZINC000003116742 361263502 /nfs/dbraw/zinc/26/35/02/361263502.db2.gz OKIXUFKOROLZAY-UHFFFAOYSA-N -1 3 277.633 2.112 50 30 CEEAHM CC(C)=CCC[C@H](C)CC=NN1CC(=O)[N-]C1=O ZINC000254710389 371539244 /nfs/dbraw/zinc/53/92/44/371539244.db2.gz FAKJIXZWOLEFPI-NSHDSACASA-N -1 3 251.330 2.297 50 30 CEEAHM COc1cc(/C=C\C(=O)c2cnn(C)c2)cc(OC)c1[O-] ZINC000096311110 394679390 /nfs/dbraw/zinc/67/93/90/394679390.db2.gz JFELGBRAXAIQLK-PLNGDYQASA-N -1 3 288.303 2.039 50 30 CEEAHM 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Cc1nnc(=O)[n-]c1NN=Cc1cccc2ccccc12 ZINC000003947132 361295564 /nfs/dbraw/zinc/29/55/64/361295564.db2.gz WKFNORRLVRJNOV-CXUHLZMHSA-N -1 3 279.303 2.073 50 30 CEEAHM O=C1C=C([O-])[C@H](n2cncn2)[C@@H](c2cc(F)ccc2F)C1 ZINC000013598798 361432692 /nfs/dbraw/zinc/43/26/92/361432692.db2.gz UQDSLURICQRQJA-BXUZGUMPSA-N -1 3 291.257 2.296 50 30 CEEAHM O=C1C=C([O-])C[C@H](c2cc(F)ccc2F)[C@H]1n1cncn1 ZINC000013598798 361432702 /nfs/dbraw/zinc/43/27/02/361432702.db2.gz UQDSLURICQRQJA-BXUZGUMPSA-N -1 3 291.257 2.296 50 30 CEEAHM O=C1CS/C(=N\N=C\c2ccc(-c3ccccc3)o2)[N-]1 ZINC000018209205 361516869 /nfs/dbraw/zinc/51/68/69/361516869.db2.gz VSWKGDFUOQHOGZ-OVCLIPMQSA-N -1 3 285.328 2.500 50 30 CEEAHM CCCn1c([O-])c(CN2CCCCC2)c(C)c(C#N)c1=O ZINC000019848622 361563306 /nfs/dbraw/zinc/56/33/06/361563306.db2.gz KDRPAVNTIGLFQF-UHFFFAOYSA-N -1 3 289.379 2.130 50 30 CEEAHM O=c1nc(C=N[O-])n(-c2ccccc2)c2ccccc12 ZINC000252590157 371458159 /nfs/dbraw/zinc/45/81/59/371458159.db2.gz APZPNNGRSNXCBU-UHFFFAOYSA-N -1 3 265.272 2.194 50 30 CEEAHM N#Cc1cccc(S(=O)(=O)[N-]c2ccccc2F)c1 ZINC000003368421 169883003 /nfs/dbraw/zinc/88/30/03/169883003.db2.gz GOWYRQMNFIIHHZ-UHFFFAOYSA-N -1 3 276.292 2.498 50 30 CEEAHM C=CCSc1nc2nc(C)cc(C(=O)OC)c2c(=O)[n-]1 ZINC000078788518 177388496 /nfs/dbraw/zinc/38/84/96/177388496.db2.gz GSKIPKGBXBQPPS-UHFFFAOYSA-N -1 3 291.332 2.104 50 30 CEEAHM Cc1sc(NN=C2CCCc3ccccc32)nc1[O-] ZINC000032664063 361750983 /nfs/dbraw/zinc/75/09/83/361750983.db2.gz PBEDOXDQQWBUFD-DRITVVFMSA-N -1 3 273.361 2.335 50 30 CEEAHM C[C@H](C#N)[N-]S(=O)(=O)Cc1ccccc1C(F)(F)F ZINC000127141586 187285250 /nfs/dbraw/zinc/28/52/50/187285250.db2.gz MRRRLOHUYLRLAU-MRVPVSSYSA-N -1 3 292.282 2.037 50 30 CEEAHM Cc1ncc(CO)c(/C=N/N=C/c2ccccc2F)c1[O-] ZINC000003003504 361261294 /nfs/dbraw/zinc/26/12/94/361261294.db2.gz JXNIYMMSLXGQKS-NDILIQOGSA-N -1 3 287.294 2.180 50 30 CEEAHM N#Cc1ccc(CCC(=O)Nc2ncccc2[O-])cc1 ZINC000024617203 361611586 /nfs/dbraw/zinc/61/15/86/361611586.db2.gz VTOOGVDVGWTOLC-UHFFFAOYSA-N -1 3 267.288 2.230 50 30 CEEAHM CC(=NNS(=O)(=O)c1ccccc1)c1ccccc1[O-] ZINC000254751333 371539055 /nfs/dbraw/zinc/53/90/55/371539055.db2.gz LOPDCBFCXPPYKM-UHFFFAOYSA-N -1 3 290.344 2.095 50 30 CEEAHM CCN1CCC(N=Nc2ccc(C(=O)[O-])cc2)CC1 ZINC000004933861 285183836 /nfs/dbraw/zinc/18/38/36/285183836.db2.gz NQVCVXJKTAFHQT-UHFFFAOYSA-N -1 3 261.325 2.268 50 30 CEEAHM CCN(C[C@@H](C)C#N)C(=O)c1cc(OC)c([O-])c(OC)c1 ZINC000095973886 185050356 /nfs/dbraw/zinc/05/03/56/185050356.db2.gz OPWJDGUPMGGOOA-JTQLQIEISA-N -1 3 292.335 2.031 50 30 CEEAHM COc1cc(C(=O)/C=C\c2cnn(C)c2)ccc1[O-] ZINC000096837133 185116812 /nfs/dbraw/zinc/11/68/12/185116812.db2.gz ALUVTPCVKHKVQR-HYXAFXHYSA-N -1 3 258.277 2.030 50 30 CEEAHM N/C(=N\[O-])[C@@H](O[C@H]1CCCCO1)c1ccccc1 ZINC000005665930 343354693 /nfs/dbraw/zinc/35/46/93/343354693.db2.gz VMFUVRVSMBFNEG-RYUDHWBXSA-N -1 3 250.298 2.017 50 30 CEEAHM N#Cc1csc(C[N-]c2nnc([C@H]3CCCO3)o2)c1 ZINC000170592357 344485314 /nfs/dbraw/zinc/48/53/14/344485314.db2.gz UJTLZZXZMJRICW-SNVBAGLBSA-N -1 3 276.321 2.466 50 30 CEEAHM CCOC(=O)C(C#N)=N[N-]c1ccccc1Cl ZINC000000272832 361155500 /nfs/dbraw/zinc/15/55/00/361155500.db2.gz LZSDEFKBJZHWQR-XNTDXEJSSA-N -1 3 251.673 2.195 50 30 CEEAHM N#CC(C(=O)Nc1nccs1)=C([O-])c1ccccc1 ZINC000012699411 361396179 /nfs/dbraw/zinc/39/61/79/361396179.db2.gz VPOSIDDTCMOYIZ-JTQLQIEISA-N -1 3 271.301 2.104 50 30 CEEAHM CC[C@@H](C#N)[N-]S(=O)(=O)c1ccc(F)cc1Cl ZINC000095439305 364378805 /nfs/dbraw/zinc/37/88/05/364378805.db2.gz JPYSITUEEVXBAH-QMMMGPOBSA-N -1 3 276.720 2.060 50 30 CEEAHM [O-]c1csc(NN=Cc2ccc(Br)cc2)n1 ZINC000252631541 371460889 /nfs/dbraw/zinc/46/08/89/371460889.db2.gz VLWZRXLMHSABBC-UHFFFAOYSA-N -1 3 298.165 2.002 50 30 CEEAHM CSc1ccc(C=Nc2c[nH]c(=O)[n-]c2=O)cc1 ZINC000263627322 371944688 /nfs/dbraw/zinc/94/46/88/371944688.db2.gz BZACYFRBZWJJFI-UHFFFAOYSA-N -1 3 261.306 2.360 50 30 CEEAHM CC(=O)c1ccc(C(=O)NC[C@H]2CCCOC2)cc1[O-] ZINC000331358137 377400492 /nfs/dbraw/zinc/40/04/92/377400492.db2.gz UTYMITHNZGQQMM-LLVKDONJSA-N -1 3 277.320 2.326 50 30 CEEAHM