smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=C(Br)CCc1cccc(C(=O)[O-])c1 ZINC000002579563 368466983 /nfs/dbraw/zinc/46/69/83/368466983.db2.gz HCOWKOSNUKJOPD-UHFFFAOYSA-N -1 0 255.111 3.226 50 30 CGEARM O=C([O-])c1cc(C(=O)/C=C/c2cccs2)ccc1O ZINC000004528857 368549201 /nfs/dbraw/zinc/54/92/01/368549201.db2.gz IIIKXJSCHFNQCQ-GQCTYLIASA-N -1 0 274.297 3.048 50 30 CGEARM O=C1/C(=N\[O-])c2cc(Cl)ccc2N1Cc1ccccc1 ZINC000043058884 369240420 /nfs/dbraw/zinc/24/04/20/369240420.db2.gz SEQDBCBVBUBJTF-VKAVYKQESA-N -1 0 286.718 3.065 50 30 CGEARM Cc1ccc(NN=Cc2cc([N+](=O)[O-])ccc2[O-])cc1 ZINC000057586417 369541945 /nfs/dbraw/zinc/54/19/45/369541945.db2.gz YEPUBBOSLRQFAG-OQLLNIDSSA-N -1 0 271.276 3.055 50 30 CGEARM CSc1cc(C([O-])=C(C#N)c2nc(C)cs2)ccn1 ZINC000097048952 370219166 /nfs/dbraw/zinc/21/91/66/370219166.db2.gz GNJOXKMMBUJHHQ-SNVBAGLBSA-N -1 0 289.385 3.059 50 30 CGEARM O=C1C(=N[O-])c2ccc(Cl)cc2N1Cc1ccccc1 ZINC000252458537 377623202 /nfs/dbraw/zinc/62/32/02/377623202.db2.gz PQLOBMGQEXGMQB-UHFFFAOYSA-N -1 0 286.718 3.065 50 30 CGEARM COC(=O)N=c1[n-]nc(SCc2ccc(C)cc2)s1 ZINC000000618098 169676266 /nfs/dbraw/zinc/67/62/66/169676266.db2.gz NHJFWFGFGZNPRD-UHFFFAOYSA-N -1 0 295.389 3.331 50 30 CGEARM Cc1cc([O-])c(C(=O)/C=C\c2ccc(Cl)cc2)c(=O)o1 ZINC000102810038 397647306 /nfs/dbraw/zinc/64/73/06/397647306.db2.gz KZPVHMSQVYMQIX-DAXSKMNVSA-N -1 0 290.702 3.203 50 30 CGEARM O=C([O-])c1ccc(NN=Cc2ccccc2Cl)cc1 ZINC000005577101 170115623 /nfs/dbraw/zinc/11/56/23/170115623.db2.gz USZIKNKKRBBSMF-CXUHLZMHSA-N -1 0 274.707 3.484 50 30 CGEARM CC(C)(CC(=O)[O-])CC(=O)Nc1ccc(C#N)c(Cl)c1 ZINC000013001243 170527081 /nfs/dbraw/zinc/52/70/81/170527081.db2.gz OBKYNGDLBYDKAQ-UHFFFAOYSA-N -1 0 294.738 3.041 50 30 CGEARM N#Cc1cccc(/C=C/C(=O)c2ccc(CC(=O)[O-])cc2)c1 ZINC000032915315 260146452 /nfs/dbraw/zinc/14/64/52/260146452.db2.gz HHQWQVSRPZDDDU-RMKNXTFCSA-N -1 0 291.306 3.081 50 30 CGEARM COc1ccc(C=CC(=O)C=C([O-])c2ccccc2O)cc1 ZINC000096903489 185128651 /nfs/dbraw/zinc/12/86/51/185128651.db2.gz FNQALRMDEOOQIV-RMKNXTFCSA-N -1 0 296.322 3.256 50 30 biogenic CGEARM Oc1ccccc1/C=N/c1ccnn1-c1ccccc1 ZINC000001045290 368400362 /nfs/dbraw/zinc/40/03/62/368400362.db2.gz FVJFUIKPDGUAGA-SFQUDFHCSA-N -1 0 263.300 3.329 50 30 CGEARM Cc1csc(C(C#N)=C([O-])c2ccccc2F)n1 ZINC000001238780 368404212 /nfs/dbraw/zinc/40/42/12/368404212.db2.gz CLJVURZTUAAWOB-SNVBAGLBSA-N -1 0 260.293 3.081 50 30 CGEARM CCOc1cc(C#N)ccc1OCc1ccc(C(=O)[O-])cc1 ZINC000002883186 368484288 /nfs/dbraw/zinc/48/42/88/368484288.db2.gz NCDOONZUUSWLJL-UHFFFAOYSA-N -1 0 297.310 3.234 50 30 CGEARM N#CC(C(=O)c1ccccc1F)=C([O-])c1ccc(F)cc1 ZINC000103257441 397648602 /nfs/dbraw/zinc/64/86/02/397648602.db2.gz YKSFLXYZZAMHHD-CYBMUJFWSA-N -1 0 285.249 3.170 50 30 CGEARM Cc1ccc(C([O-])=C(C#N)C(=O)[C@H]2CC=CCC2)s1 ZINC000100871599 397644263 /nfs/dbraw/zinc/64/42/63/397644263.db2.gz XCLPFZUPOGIZGN-RYUDHWBXSA-N -1 0 273.357 3.304 50 30 CGEARM Cc1oc(/N=C/c2ccc([O-])c([N+](=O)[O-])c2)c(C#N)c1C ZINC000005537587 170110519 /nfs/dbraw/zinc/11/05/19/170110519.db2.gz DTDZZNNBGMWYHD-FRKPEAEDSA-N -1 0 285.259 3.133 50 30 CGEARM N#Cc1ccc(-c2ccccc2)nc1SCCC(=O)[O-] ZINC000022864917 171401393 /nfs/dbraw/zinc/40/13/93/171401393.db2.gz WPABPUJFUQVHPG-UHFFFAOYSA-N -1 0 284.340 3.187 50 30 CGEARM COc1cc2c(c3ccccc13)CCC(C=O)=C2[O-] ZINC000105944509 295031739 /nfs/dbraw/zinc/03/17/39/295031739.db2.gz NMWSZWJRVMRYFE-MDZDMXLPSA-N -1 0 254.285 3.419 50 30 CGEARM N#Cc1c(=O)[n-]c2c(c1-c1ccco1)CCc1ccccc1-2 ZINC000000159946 283072113 /nfs/dbraw/zinc/07/21/13/283072113.db2.gz BGAILKRVPPNTLW-UHFFFAOYSA-N -1 0 288.306 3.272 50 30 CGEARM CCCCCCCCCCCOS(=O)(=O)[O-] ZINC000002572139 368466789 /nfs/dbraw/zinc/46/67/89/368466789.db2.gz OBYIEPMKXIBQEV-UHFFFAOYSA-N -1 0 252.376 3.337 50 30 CGEARM O=C(/C=C/c1ccc2c(c1)OCO2)c1ccccc1[O-] ZINC000004252609 368539659 /nfs/dbraw/zinc/53/96/59/368539659.db2.gz CWSQRPNIIOUPKK-FNORWQNLSA-N -1 0 268.268 3.017 50 30 CGEARM O=c1oc2ccccc2c([O-])c1C=Nc1ccc(Cl)cc1 ZINC000100296552 370275785 /nfs/dbraw/zinc/27/57/85/370275785.db2.gz YQTYZPRMIDBYIN-LCYFTJDESA-N -1 0 299.713 3.438 50 30 CGEARM O=C(C=CNc1ccc([N+](=O)[O-])cc1)c1ccccc1[O-] ZINC000071772507 541896828 /nfs/dbraw/zinc/89/68/28/541896828.db2.gz NASDPDHPRZCQFW-MDZDMXLPSA-N -1 0 284.271 3.109 50 30 CGEARM CCCCCCCCCC(=O)N[C@H](CC)C(=O)[O-] ZINC000002023344 169768564 /nfs/dbraw/zinc/76/85/64/169768564.db2.gz OHBGUPJICUVSJD-GFCCVEGCSA-N -1 0 257.374 3.107 50 30 CGEARM CC(=NNc1ccc(C(=O)[O-])cc1)c1cccc([N+](=O)[O-])c1 ZINC000004699190 170001088 /nfs/dbraw/zinc/00/10/88/170001088.db2.gz NBRBRUXMNHUYBM-YBEGLDIGSA-N -1 0 299.286 3.129 50 30 CGEARM O=C([O-])c1ccc(CN=NC(=S)Nc2ccccc2)cc1 ZINC000005237147 170078335 /nfs/dbraw/zinc/07/83/35/170078335.db2.gz AMHMPLBSIACTMD-YBEGLDIGSA-N -1 0 299.355 3.117 50 30 CGEARM C=CCn1c(=O)c2c(C3CC3)csc2[n-]c1=S ZINC000005848016 170146944 /nfs/dbraw/zinc/14/69/44/170146944.db2.gz OFOSCDGBOIVOJD-UHFFFAOYSA-N -1 0 264.375 3.184 50 30 CGEARM O=C1/C(=N\[O-])c2ccccc2N1Cc1cccc(Cl)c1 ZINC000008773073 170355193 /nfs/dbraw/zinc/35/51/93/170355193.db2.gz CGQXTYYEEJWPGI-VKAVYKQESA-N -1 0 286.718 3.065 50 30 CGEARM COc1ccc(C([O-])=C2C(=O)c3ccccc3C2=O)cc1 ZINC000096797936 295102393 /nfs/dbraw/zinc/10/23/93/295102393.db2.gz FIZLXEYCERATDJ-UHFFFAOYSA-N -1 0 280.279 3.044 50 30 CGEARM CCCCOC(=O)N=c1[n-]nc(-c2ccco2)s1 ZINC000017207863 520700245 /nfs/dbraw/zinc/70/02/45/520700245.db2.gz AAPJTBYLUJGACT-UHFFFAOYSA-N -1 0 267.310 3.160 50 30 CGEARM C=CCn1c(CCC(=O)[O-])ccc1-c1ccc(F)cc1 ZINC000000559682 368387341 /nfs/dbraw/zinc/38/73/41/368387341.db2.gz SRSKXYBEKPJPPR-UHFFFAOYSA-N -1 0 273.307 3.497 50 30 CGEARM Cc1ccc(C=Nn2c(=S)[n-]nc2-c2ccco2)cc1 ZINC000001254221 368406065 /nfs/dbraw/zinc/40/60/65/368406065.db2.gz JCBDBOWOQYOUJO-OQLLNIDSSA-N -1 0 284.344 3.391 50 30 CGEARM O=C([O-])CC[C@@](F)(C(F)(F)F)C(F)(F)C(F)(F)F ZINC000002530874 368461435 /nfs/dbraw/zinc/46/14/35/368461435.db2.gz IYOGFVCBZQWDQL-BYPYZUCNSA-N -1 0 292.097 3.319 50 30 CGEARM COc1cccc([O-])c1C(=O)/C=C/c1ccccc1 ZINC000004252734 368539381 /nfs/dbraw/zinc/53/93/81/368539381.db2.gz ZGXVPIGRFJUIEA-ZHACJKMWSA-N -1 0 254.285 3.297 50 30 CGEARM Cc1[n-]n(-c2ccccc2)c(=O)c1C=Nc1cccc(C)n1 ZINC000013126361 368643379 /nfs/dbraw/zinc/64/33/79/368643379.db2.gz SYSVSLRSHXFSAX-WOJGMQOQSA-N -1 0 292.342 3.340 50 30 CGEARM COc1ccc(C(=O)C=CNc2ccc(C(=O)[O-])cc2)cc1 ZINC000015856149 368703919 /nfs/dbraw/zinc/70/39/19/368703919.db2.gz XAQKDTJYCHXCOV-KHPPLWFESA-N -1 0 297.310 3.202 50 30 CGEARM C#Cc1cccc([N-]S(=O)(=O)c2ccc(Cl)s2)c1 ZINC000041636847 369194696 /nfs/dbraw/zinc/19/46/96/369194696.db2.gz QHNVZHVGRURBHT-UHFFFAOYSA-N -1 0 297.788 3.184 50 30 CGEARM CC(C)n1cc(C(=O)/C=C/c2ccc(C(=O)[O-])cc2)cn1 ZINC000058465391 369569871 /nfs/dbraw/zinc/56/98/71/369569871.db2.gz KADRKSYJSSUBCV-VMPITWQZSA-N -1 0 284.315 3.058 50 30 CGEARM C[C@H](Oc1cccc(-c2cccc(C#N)c2)c1)C(=O)[O-] ZINC000067724411 369725861 /nfs/dbraw/zinc/72/58/61/369725861.db2.gz JHHNBMRDYUEQDS-NSHDSACASA-N -1 0 267.284 3.077 50 30 CGEARM O=C(CCCC1CCCC1)[N-]S(=O)(=O)c1ccccn1 ZINC000097010618 370216015 /nfs/dbraw/zinc/21/60/15/370216015.db2.gz UVGLKBSIURMYBM-UHFFFAOYSA-N -1 0 296.392 3.087 50 30 CGEARM CCCCCCCCCC[S@@](=O)CCC(=O)[O-] ZINC000100245876 370274905 /nfs/dbraw/zinc/27/49/05/370274905.db2.gz KYCOGPWGXFOPFT-KRWDZBQOSA-N -1 0 262.415 3.351 50 30 CGEARM C/C(=N\Nc1ccc(Cl)cc1)c1c([O-])cc(C)oc1=O ZINC000100334511 370277072 /nfs/dbraw/zinc/27/70/72/370277072.db2.gz WKYGCFVLANBGFR-CXUHLZMHSA-N -1 0 292.722 3.143 50 30 CGEARM O=C1C(=N[O-])c2cc(Cl)ccc2N1Cc1ccccc1 ZINC000252458562 377623719 /nfs/dbraw/zinc/62/37/19/377623719.db2.gz SEQDBCBVBUBJTF-UHFFFAOYSA-N -1 0 286.718 3.065 50 30 CGEARM Cc1ccccc1-c1n[n-]c(=S)n1N=Cc1ccco1 ZINC000254860389 377715003 /nfs/dbraw/zinc/71/50/03/377715003.db2.gz KRMUAULTHYUOIK-UHFFFAOYSA-N -1 0 284.344 3.391 50 30 CGEARM O=c1oc2ccccc2c([O-])c1C=Nc1cccc(Cl)c1 ZINC000100404394 284971816 /nfs/dbraw/zinc/97/18/16/284971816.db2.gz JUDRRCXCMOMMFY-UKTHLTGXSA-N -1 0 299.713 3.438 50 30 CGEARM CCCC=CC(=O)[N-]S(=O)(=O)c1ccc(C)s1 ZINC000096409050 392249959 /nfs/dbraw/zinc/24/99/59/392249959.db2.gz RLKWUBQNTGWYCJ-AATRIKPKSA-N -1 0 273.379 3.058 50 30 CGEARM CN(C(=O)c1ccc2[n-]c(=S)oc2c1)C1(C#N)CCC1 ZINC000073051980 260279835 /nfs/dbraw/zinc/27/98/35/260279835.db2.gz PHBCJMRWBBZGCU-UHFFFAOYSA-N -1 0 287.344 3.009 50 30 CGEARM Cc1nn(CC(=O)[O-])c(C)c1-c1ccc(C(C)(C)C#N)cc1 ZINC000534644260 328329935 /nfs/dbraw/zinc/32/99/35/328329935.db2.gz XBQYWFBNLNDBQQ-UHFFFAOYSA-N -1 0 297.358 3.053 50 30 CGEARM C=C(CC(=O)[O-])C(=O)O[C@@H]1C[C@@H](C)CC[C@H]1C(C)C ZINC000034388941 798850203 /nfs/dbraw/zinc/85/02/03/798850203.db2.gz HXOREVYOUHLPEH-WCFLWFBJSA-N -1 0 268.353 3.021 50 30 CGEARM O=C(/C=C/c1csc([N+](=O)[O-])c1)c1ccc([O-])cc1F ZINC000071879347 345404725 /nfs/dbraw/zinc/40/47/25/345404725.db2.gz CIDSFFUHCSFOTM-DAFODLJHSA-N -1 0 293.275 3.397 50 30 CGEARM CC(C)=N/N=c1/[n-]c(-c2cc3ccccc3oc2=O)cs1 ZINC000000060594 368280997 /nfs/dbraw/zinc/28/09/97/368280997.db2.gz NWSVVSRDUMWFNG-UHFFFAOYSA-N -1 0 299.355 3.146 50 30 CGEARM COc1ccc(/C=C\C(=O)c2ccccc2[O-])cc1 ZINC000004691810 368556813 /nfs/dbraw/zinc/55/68/13/368556813.db2.gz NXBNYUSXDBHELA-FLIBITNWSA-N -1 0 254.285 3.297 50 30 CGEARM O=C([O-])[C@@H](C[C@H](S)c1ccccc1)C(F)(F)F ZINC000016159187 368709069 /nfs/dbraw/zinc/70/90/69/368709069.db2.gz MLQCOPQFYBPBMA-BDAKNGLRSA-N -1 0 264.268 3.311 50 30 CGEARM CCc1ccc(CC(=O)[N-]S(=O)(=O)C2CCCC2)cc1 ZINC000097141044 370231016 /nfs/dbraw/zinc/23/10/16/370231016.db2.gz OTGDXZHSVSMZIA-UHFFFAOYSA-N -1 0 295.404 3.020 50 30 CGEARM O=C1C(=O)C(Cc2ccccc2)=C([O-])c2ccccc21 ZINC000095544267 370201470 /nfs/dbraw/zinc/20/14/70/370201470.db2.gz DAFZNKDZHABMQJ-UHFFFAOYSA-N -1 0 264.280 3.120 50 30 CGEARM O=C([O-])c1ccc(/C=C\C(=O)c2ccc3c(c2)CCO3)cc1 ZINC000098054287 370261681 /nfs/dbraw/zinc/26/16/81/370261681.db2.gz BMVIYLYKBMSPMY-CLTKARDFSA-N -1 0 294.306 3.216 50 30 CGEARM O=C([O-])C(O)=CC(=O)c1ccc(-c2ccccc2)cc1 ZINC000100487025 370279961 /nfs/dbraw/zinc/27/99/61/370279961.db2.gz CJRASSAFVIXUOU-GDNBJRDFSA-N -1 0 268.268 3.063 50 30 CGEARM C#Cc1cccc([N-]S(=O)(=O)c2ccc(CC)s2)c1 ZINC000048440917 256870520 /nfs/dbraw/zinc/87/05/20/256870520.db2.gz JNHWYGRUIPSSQA-UHFFFAOYSA-N -1 0 291.397 3.093 50 30 CGEARM Cc1csc(C(C#N)=C([O-])c2oc(C3CC3)nc2C)n1 ZINC000329510302 392685077 /nfs/dbraw/zinc/68/50/77/392685077.db2.gz JZSNQMMWLGXWTR-JTQLQIEISA-N -1 0 287.344 3.115 50 30 CGEARM N#CC(C(=O)c1ccc(F)cc1)=C([O-])c1cccs1 ZINC000103503162 397648625 /nfs/dbraw/zinc/64/86/25/397648625.db2.gz QPDQNVNFUAANSS-LLVKDONJSA-N -1 0 273.288 3.093 50 30 CGEARM COc1ccc(C(=O)C=CNc2ccccc2C(=O)[O-])cc1 ZINC000002535335 368461824 /nfs/dbraw/zinc/46/18/24/368461824.db2.gz CUNPKDPOXIINFY-ZHACJKMWSA-N -1 0 297.310 3.202 50 30 CGEARM COc1ccc(/C=C/C(=O)c2ccc(OC)cc2[O-])cc1 ZINC000004252588 368539980 /nfs/dbraw/zinc/53/99/80/368539980.db2.gz OAAPAFSEMHJNTF-BJMVGYQFSA-N -1 0 284.311 3.306 50 30 CGEARM CC(=O)Nc1n[nH]c(SCCCc2ccccc2)n1 ZINC000006498753 368567781 /nfs/dbraw/zinc/56/77/81/368567781.db2.gz JJAUBHJBEBPWNB-UHFFFAOYSA-N -1 0 276.365 3.138 50 30 CGEARM CC(=O)Nc1ccc(C(=O)/C=C/c2ccccc2)c([O-])c1 ZINC000032502224 368932542 /nfs/dbraw/zinc/93/25/42/368932542.db2.gz MBBFAFXBXDINQT-JXMROGBWSA-N -1 0 281.311 3.247 50 30 CGEARM Cc1ncsc1C(=O)/C=C/c1ccc(C(=O)[O-])cc1 ZINC000036394726 369020541 /nfs/dbraw/zinc/02/05/41/369020541.db2.gz UTTFEEOAUMFTKN-QPJJXVBHSA-N -1 0 273.313 3.046 50 30 CGEARM C=C(CC(=O)[O-])C(=O)Nc1ccc(Oc2ccccc2)cc1 ZINC000670418726 543153805 /nfs/dbraw/zinc/15/38/05/543153805.db2.gz FXCLYJBZWHFUPD-UHFFFAOYSA-N -1 0 297.310 3.448 50 30 CGEARM CCCC(=O)C(C#N)=C([O-])c1c(C)[nH]c2ccccc21 ZINC000103764047 397648934 /nfs/dbraw/zinc/64/89/34/397648934.db2.gz OGVZAMUKLVYTLQ-LBPRGKRZSA-N -1 0 268.316 3.168 50 30 CGEARM N#Cc1cccc(NC(=O)c2ccc([O-])c(Cl)c2)c1 ZINC000019514278 397604531 /nfs/dbraw/zinc/60/45/31/397604531.db2.gz GMUCTIICQMKOBV-UHFFFAOYSA-N -1 0 272.691 3.170 50 30 CGEARM O=C([O-])COc1ccc(/C=C/C(=O)c2ccccc2)cc1 ZINC000004267801 169951497 /nfs/dbraw/zinc/95/14/97/169951497.db2.gz RAWOIFJFAZJKMJ-DHZHZOJOSA-N -1 0 282.295 3.046 50 30 CGEARM O=C(/C=C/c1cccs1)c1c([O-])ccc2ccc(=O)oc21 ZINC000038174111 174135789 /nfs/dbraw/zinc/13/57/89/174135789.db2.gz YIEQCEHJISSTDA-FNORWQNLSA-N -1 0 298.319 3.456 50 30 CGEARM C=CCn1c(=O)c2c([n-]c1=S)sc1c2CC[C@@H](C)C1 ZINC000003220808 277892679 /nfs/dbraw/zinc/89/26/79/277892679.db2.gz BQGPJUIDDGGYJB-MRVPVSSYSA-N -1 0 292.429 3.431 50 30 CGEARM Cc1cc(C(=O)[O-])ccc1NC1=CC(=O)CC(C)(C)C1 ZINC000000526958 301155357 /nfs/dbraw/zinc/15/53/57/301155357.db2.gz FINHGDSSBDCBIF-UHFFFAOYSA-N -1 0 273.332 3.378 50 30 CGEARM N#Cc1c(=O)[n-]c(-c2ccco2)cc1-c1ccccc1 ZINC000000521062 303174094 /nfs/dbraw/zinc/17/40/94/303174094.db2.gz ZHLBUFWXBMYJKT-UHFFFAOYSA-N -1 0 262.268 3.174 50 30 CGEARM CC(=Cc1ccc(Cl)s1)c1nc(C)c(C#N)c(=O)[n-]1 ZINC000193613318 335978365 /nfs/dbraw/zinc/97/83/65/335978365.db2.gz RWOYSXARHOOXCZ-FNORWQNLSA-N -1 0 291.763 3.225 50 30 CGEARM COc1cc(C(C)=NO)ccc1OCc1ccccc1 ZINC000390752154 346574451 /nfs/dbraw/zinc/57/44/51/346574451.db2.gz DPQDPRNUDZTVRI-UHFFFAOYSA-N -1 0 271.316 3.472 50 30 CGEARM COc1ccc(/C=C\C(=O)c2ccc(OC)cc2[O-])cc1 ZINC000004532316 368549437 /nfs/dbraw/zinc/54/94/37/368549437.db2.gz OAAPAFSEMHJNTF-YHYXMXQVSA-N -1 0 284.311 3.306 50 30 CGEARM CC(=O)Nc1ccc(C(=O)/C=C/c2ccc(F)cc2)c([O-])c1 ZINC000011865289 368598367 /nfs/dbraw/zinc/59/83/67/368598367.db2.gz RXDKUZJDKPUJDT-RUDMXATFSA-N -1 0 299.301 3.386 50 30 CGEARM CCCCCCCCCCOC(=O)/C=C/C(=O)[O-] ZINC000060184409 369584310 /nfs/dbraw/zinc/58/43/10/369584310.db2.gz VPTNWGPGDXUKCY-ZHACJKMWSA-N -1 0 256.342 3.311 50 30 CGEARM Cc1ccc(C([O-])=C(C#N)c2cnc3ccccc3n2)o1 ZINC000170611868 372643702 /nfs/dbraw/zinc/64/37/02/372643702.db2.gz IGDIADCYQXEOIF-NSHDSACASA-N -1 0 277.283 3.021 50 30 CGEARM CCC[C@H](C)CS(=O)(=O)[N-]C(=O)[C@H]1CC=CCC1 ZINC000079029214 541919681 /nfs/dbraw/zinc/91/96/81/541919681.db2.gz GDLNTUGALRIVCN-RYUDHWBXSA-N -1 0 273.398 3.065 50 30 CGEARM N#CCCN(C(=O)c1ccc2[n-]c(=S)oc2c1)C1CC1 ZINC000081288857 541925641 /nfs/dbraw/zinc/92/56/41/541925641.db2.gz NYPVTIVFCUTWAR-UHFFFAOYSA-N -1 0 287.344 3.009 50 30 CGEARM CC(C)COc1ccc(C[C@@H](C#N)C(=O)[O-])cc1Cl ZINC000000450630 169643913 /nfs/dbraw/zinc/64/39/13/169643913.db2.gz OBESQQMZAUTTAQ-NSHDSACASA-N -1 0 281.739 3.142 50 30 CGEARM COc1cc(C([O-])=C(C#N)C(=O)CC(C)(C)C)ccc1C ZINC000103590861 397649169 /nfs/dbraw/zinc/64/91/69/397649169.db2.gz RHBBVYVPKUCMJN-ZDUSSCGKSA-N -1 0 287.359 3.331 50 30 CGEARM N#C[C@H](Cc1ccccc1C(=O)[O-])c1ccccc1 ZINC000044125999 175144335 /nfs/dbraw/zinc/14/43/35/175144335.db2.gz QUONWPHRSKSQCC-AWEZNQCLSA-N -1 0 251.285 3.235 50 30 CGEARM CCCCCCCCC(=O)NCCCCCC(=O)[O-] ZINC000078102352 177322244 /nfs/dbraw/zinc/32/22/44/177322244.db2.gz SBLCUTIOHNPTHL-UHFFFAOYSA-N -1 0 271.401 3.498 50 30 CGEARM C/N=C1/S/C(=C\c2c(O)ccc3ccccc32)C(=O)N1C ZINC000000977372 368399277 /nfs/dbraw/zinc/39/92/77/368399277.db2.gz UBRFZFURLCJBNX-ASTXAYLFSA-N -1 0 298.367 3.077 50 30 CGEARM [O-]/N=C1\CCCc2nn(-c3ccc(Cl)cc3Cl)nc21 ZINC000000477563 368376712 /nfs/dbraw/zinc/37/67/12/368376712.db2.gz RSCPKYRKFMXPEV-LICLKQGHSA-N -1 0 297.145 3.089 50 30 CGEARM O=c1c2ccccc2[n-]c(=S)n1CC#Cc1ccccc1 ZINC000032778516 368945733 /nfs/dbraw/zinc/94/57/33/368945733.db2.gz QUACJBRZHUZVGR-UHFFFAOYSA-N -1 0 292.363 3.111 50 30 CGEARM Cc1ncoc1C([O-])=C(C#N)c1nc2ccccc2s1 ZINC000095467974 370198029 /nfs/dbraw/zinc/19/80/29/370198029.db2.gz VAOWRYOQMMZEHA-SECBINFHSA-N -1 0 283.312 3.083 50 30 CGEARM Cc1ccc(C([O-])=C(C#N)c2cnc3ccccc3n2)o1 ZINC000170611869 372643984 /nfs/dbraw/zinc/64/39/84/372643984.db2.gz IGDIADCYQXEOIF-LLVKDONJSA-N -1 0 277.283 3.021 50 30 CGEARM O=C([O-])COc1ccc(C(=O)/C=C\c2ccccc2)cc1 ZINC000033378829 391973806 /nfs/dbraw/zinc/97/38/06/391973806.db2.gz QRZMBMJGILTZSR-WDZFZDKYSA-N -1 0 282.295 3.046 50 30 CGEARM N#CC(C(=O)C1CCCCC1)=C([O-])c1cccs1 ZINC000103259737 397648593 /nfs/dbraw/zinc/64/85/93/397648593.db2.gz WVTIMUPKSPECTP-NSHDSACASA-N -1 0 261.346 3.220 50 30 CGEARM O=C([O-])Cc1c(F)cc(C(F)(F)F)cc1C(F)(F)F ZINC000038529831 304087767 /nfs/dbraw/zinc/08/77/67/304087767.db2.gz KJFANMNUQMULPT-UHFFFAOYSA-N -1 0 290.134 3.490 50 30 CGEARM COc1ccc(-c2sc(C(=O)[O-])c(C)c2C#N)cc1 ZINC000000208877 368315755 /nfs/dbraw/zinc/31/57/55/368315755.db2.gz QDBIQWPEOXKASE-UHFFFAOYSA-N -1 0 273.313 3.302 50 30 CGEARM Cc1ccc(C#N)c(S[C@@H](C(=O)[O-])c2ccccc2)n1 ZINC000000154672 368305153 /nfs/dbraw/zinc/30/51/53/368305153.db2.gz MLUIDMPGQWTGRH-CYBMUJFWSA-N -1 0 284.340 3.180 50 30 CGEARM O=C([O-])c1ccc(/N=C/c2cc(Cl)ccc2O)cc1 ZINC000000571055 368389351 /nfs/dbraw/zinc/38/93/51/368389351.db2.gz BYQLBBHRPPYIFB-LZYBPNLTSA-N -1 0 275.691 3.494 50 30 CGEARM O=C([O-])C(C(=O)/C=C/c1ccccc1)=C1SCS1 ZINC000003342807 368504189 /nfs/dbraw/zinc/50/41/89/368504189.db2.gz FARDYZVKTMGOBQ-VOTSOKGWSA-N -1 0 278.354 3.003 50 30 CGEARM Cc1ccc(C([O-])=Cc2nc3ccccc3[nH]c2=O)o1 ZINC000012462495 368614696 /nfs/dbraw/zinc/61/46/96/368614696.db2.gz PJHIXNOZKJZRGK-WQLSENKSSA-N -1 0 268.272 3.368 50 30 CGEARM CC(=O)Nc1cccc(N=Cc2cc([N+](=O)[O-])ccc2[O-])c1 ZINC000252599764 377641806 /nfs/dbraw/zinc/64/18/06/377641806.db2.gz DLJBTFHLRSGOQH-UHFFFAOYSA-N -1 0 299.286 3.009 50 30 CGEARM CC([O-])=C1C(=O)c2ccccc2[C@@H](Cc2ccccc2)C1=O ZINC000253406630 377689074 /nfs/dbraw/zinc/68/90/74/377689074.db2.gz UUKSDTDSXOYIET-MRXNPFEDSA-N -1 0 292.334 3.454 50 30 CGEARM CC(=O)Nc1ccc(N=Cc2cccc([N+](=O)[O-])c2[O-])cc1 ZINC000252624089 393125882 /nfs/dbraw/zinc/12/58/82/393125882.db2.gz PGCIBXPDZXVJLK-UHFFFAOYSA-N -1 0 299.286 3.009 50 30 CGEARM C=C(C)Cn1c(=O)c2cc(CC)sc2[n-]c1=S ZINC000009137013 170364504 /nfs/dbraw/zinc/36/45/04/170364504.db2.gz IFIQNMFBXCHAID-UHFFFAOYSA-N -1 0 266.391 3.259 50 30 CGEARM CC[C@@H](CC(=O)[N-]S(=O)(=O)C(C)C)c1ccccc1 ZINC000078442605 177341719 /nfs/dbraw/zinc/34/17/19/177341719.db2.gz QLZUGMRKWIDFLT-LBPRGKRZSA-N -1 0 283.393 3.265 50 30 CGEARM C=CCn1c(=O)c2c([n-]c1=S)sc1c2C[C@H](C)CC1 ZINC000000495245 277892698 /nfs/dbraw/zinc/89/26/98/277892698.db2.gz NJDKIFJSIRYQTE-MRVPVSSYSA-N -1 0 292.429 3.431 50 30 CGEARM C=CCC(C(=O)C(C)(C)OC)=C([O-])c1ccccc1 ZINC000105437773 345928449 /nfs/dbraw/zinc/92/84/49/345928449.db2.gz ZGKZVWTWQCGSGP-ZDUSSCGKSA-N -1 0 260.333 3.056 50 30 CGEARM Cc1ccc(/N=C/c2cc([N+](=O)[O-])ccc2[O-])cc1F ZINC000000297176 368336185 /nfs/dbraw/zinc/33/61/85/368336185.db2.gz YGRKLXQUJBWPDO-LZYBPNLTSA-N -1 0 274.251 3.499 50 30 CGEARM Cc1ccc(C)n1[C@H](CC(=O)[O-])c1ccc(C#N)cc1 ZINC000002510542 368457379 /nfs/dbraw/zinc/45/73/79/368457379.db2.gz UZMDHQWSNYPCBC-OAHLLOKOSA-N -1 0 268.316 3.041 50 30 CGEARM O=C([O-])c1cc(/N=C/c2ccccc2Cl)ccc1O ZINC000003156378 368494311 /nfs/dbraw/zinc/49/43/11/368494311.db2.gz XCKPCAXWYBQLOP-LZYBPNLTSA-N -1 0 275.691 3.494 50 30 CGEARM CC(=Cc1coc2ccccc12)c1nc(C)c(C#N)c(=O)[n-]1 ZINC000193610537 375898431 /nfs/dbraw/zinc/89/84/31/375898431.db2.gz AKZDTXKTINHYKI-JXMROGBWSA-N -1 0 291.310 3.257 50 30 CGEARM ON=C(c1ccc(Br)cc1)c1cccnc1 ZINC000252639565 377645619 /nfs/dbraw/zinc/64/56/19/377645619.db2.gz YLWYXBQTOOZIRJ-UHFFFAOYSA-N -1 0 277.121 3.071 50 30 CGEARM C=C1C(=NNc2ccccc2OCC)C(=O)N=C([O-])C1C#N ZINC000253531435 377697474 /nfs/dbraw/zinc/69/74/74/377697474.db2.gz MNJYFJARURIKBS-UHFFFAOYSA-N -1 0 298.302 3.487 50 30 CGEARM O=C([O-])Cc1ccc(C(=O)/C=C/c2ccccc2)cc1 ZINC000004776818 170015500 /nfs/dbraw/zinc/01/55/00/170015500.db2.gz FUBIEIGQPXUXNV-DHZHZOJOSA-N -1 0 266.296 3.210 50 30 CGEARM COc1ccc(/C=C/C(=O)c2c([O-])cccc2OC)cc1 ZINC000006484143 170204998 /nfs/dbraw/zinc/20/49/98/170204998.db2.gz RGPGOSUTRORKLZ-DHZHZOJOSA-N -1 0 284.311 3.306 50 30 CGEARM CCOc1cc(C(=O)[O-])ccc1OCc1ccc(C#N)cc1 ZINC000022264391 171383049 /nfs/dbraw/zinc/38/30/49/171383049.db2.gz ZBIDURKJTPECRQ-UHFFFAOYSA-N -1 0 297.310 3.234 50 30 CGEARM COc1ccc(/C=N/c2ccccc2)c(C(=O)[O-])c1OC ZINC000005670307 523456458 /nfs/dbraw/zinc/45/64/58/523456458.db2.gz CWVYJYZAAGCHGU-LICLKQGHSA-N -1 0 285.299 3.153 50 30 CGEARM C=CCc1c(C)nc2c(-c3ccccc3)c(C)[n-]n2c1=O ZINC000101029358 185732443 /nfs/dbraw/zinc/73/24/43/185732443.db2.gz NVMCIDVRZJSSTR-UHFFFAOYSA-N -1 0 279.343 3.447 50 30 CGEARM Cc1cc(=O)[n-]c(SCc2ccccc2)c1C#N ZINC000000241133 368323095 /nfs/dbraw/zinc/32/30/95/368323095.db2.gz OXCDWJLQGRPOMV-UHFFFAOYSA-N -1 0 256.330 3.260 50 30 CGEARM N#Cc1c(=O)[n-]c(-c2cccs2)cc1-c1ccco1 ZINC000000157412 368304985 /nfs/dbraw/zinc/30/49/85/368304985.db2.gz QIJGSXWHQIOUEW-UHFFFAOYSA-N -1 0 268.297 3.235 50 30 CGEARM C#C[C@@](C)(CC)OC([O-])=NC(=O)c1ccccc1Cl ZINC000002161453 368448046 /nfs/dbraw/zinc/44/80/46/368448046.db2.gz ALHGPESJTIVKJV-AWEZNQCLSA-N -1 0 279.723 3.008 50 30 CGEARM COc1ccc(/C=N/c2ccc(CC(=O)[O-])cc2)cc1 ZINC000002546387 368463557 /nfs/dbraw/zinc/46/35/57/368463557.db2.gz LEGNHWLQNQDZNU-GZTJUZNOSA-N -1 0 269.300 3.073 50 30 CGEARM N#Cc1oc2ccccc2c1[N-]S(=O)(=O)c1ccccc1 ZINC000028249203 368883989 /nfs/dbraw/zinc/88/39/89/368883989.db2.gz PCXURGPAJBOJER-UHFFFAOYSA-N -1 0 298.323 3.105 50 30 CGEARM CSc1cc(-c2ccc(F)cc2)[n-]c(=O)c1C#N ZINC000068754787 369748286 /nfs/dbraw/zinc/74/82/86/369748286.db2.gz AVPXWGGCFYWKJJ-UHFFFAOYSA-N -1 0 260.293 3.187 50 30 CGEARM Cc1cc(C)cc(N=Cc2c([O-])c3ccccc3oc2=O)c1 ZINC000100642443 370281662 /nfs/dbraw/zinc/28/16/62/370281662.db2.gz WKTUDYQEWPHTHY-GDNBJRDFSA-N -1 0 293.322 3.401 50 30 CGEARM COc1cccc(/C=C/C(=O)c2ccccc2[O-])c1 ZINC000004252601 169949464 /nfs/dbraw/zinc/94/94/64/169949464.db2.gz UKFWQYIIRNXCEQ-MDZDMXLPSA-N -1 0 254.285 3.297 50 30 CGEARM C=CCn1c([C@H](CC(C)C)C[C@H](C)O)n[nH]c1=S ZINC000005817359 170142762 /nfs/dbraw/zinc/14/27/62/170142762.db2.gz LEGLSVUVSHFHNC-WDEREUQCSA-N -1 0 269.414 3.027 50 30 CGEARM Cc1csc(C(C#N)=C([O-])c2scnc2Cl)n1 ZINC000048308852 416447758 /nfs/dbraw/zinc/44/77/58/416447758.db2.gz AQTJSJNQYVCYPG-ZCFIWIBFSA-N -1 0 283.765 3.052 50 30 CGEARM C=CCn1c(CCC(=O)[O-])ccc1-c1ccc(OC)cc1 ZINC000000470224 277893337 /nfs/dbraw/zinc/89/33/37/277893337.db2.gz SGPQZLYYQVUELY-UHFFFAOYSA-N -1 0 285.343 3.367 50 30 biogenic CGEARM O=C1Nc2ccc3sc4ccccc4c3c2/C1=N/[O-] ZINC000006000123 304689536 /nfs/dbraw/zinc/68/95/36/304689536.db2.gz LMKJEZSZAVZNQK-UHFFFAOYSA-N -1 0 268.297 3.185 50 30 CGEARM CCCCCCCCNC(=O)[C@H]1CCCC[C@H]1C(=O)[O-] ZINC000002086057 520033846 /nfs/dbraw/zinc/03/38/46/520033846.db2.gz IFNLYGSCKFFSEF-UONOGXRCSA-N -1 0 283.412 3.354 50 30 CGEARM O=C([O-])CCCc1ccc(/C(=N\O)c2ccccc2)s1 ZINC000002839267 618617599 /nfs/dbraw/zinc/61/75/99/618617599.db2.gz BSXSBZSRBSNNCI-NXVVXOECSA-N -1 0 289.356 3.382 50 30 CGEARM C=C(CC(=O)[O-])C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C ZINC000000284502 640921698 /nfs/dbraw/zinc/92/16/98/640921698.db2.gz HXOREVYOUHLPEH-KGYLQXTDSA-N -1 0 268.353 3.021 50 30 CGEARM C=CCC(CC=C)C(=O)Nc1cc(C(=O)[O-])ccc1F ZINC000095989578 185057473 /nfs/dbraw/zinc/05/74/73/185057473.db2.gz FOEUAKZABALBRS-UHFFFAOYSA-N -1 0 277.295 3.231 50 30 CGEARM Cc1ccc(C=NNc2ccc(C(=O)[O-])cc2)s1 ZINC000606442692 348183779 /nfs/dbraw/zinc/18/37/79/348183779.db2.gz FNWXHDFKMDFCKM-UHFFFAOYSA-N -1 0 260.318 3.201 50 30 CGEARM CN(C)c1ccc(/C=N/c2ccc(C(=O)[O-])cc2)cc1 ZINC000000242848 368322790 /nfs/dbraw/zinc/32/27/90/368322790.db2.gz SLMCOWGSIBTSAV-GZTJUZNOSA-N -1 0 268.316 3.201 50 30 CGEARM Cc1cccc(/N=C/c2cc([N+](=O)[O-])ccc2[O-])c1 ZINC000012403630 368612252 /nfs/dbraw/zinc/61/22/52/368612252.db2.gz XPWPPCZIJFIZOU-OQLLNIDSSA-N -1 0 256.261 3.359 50 30 CGEARM CC1(C)CC(=O)C(C(=S)Nc2ccccc2)=C([O-])C1 ZINC000018244340 368743055 /nfs/dbraw/zinc/74/30/55/368743055.db2.gz HPGBMXCKMLZQNO-UHFFFAOYSA-N -1 0 275.373 3.198 50 30 CGEARM CCCCCOc1ccc(C(=O)/C=C\C(=O)[O-])cc1 ZINC000033614119 368966467 /nfs/dbraw/zinc/96/64/67/368966467.db2.gz NWAKIEPNFWITGF-KTKRTIGZSA-N -1 0 262.305 3.079 50 30 CGEARM CCC[C@@H](C)CS(=O)(=O)[N-]C(=O)[C@@H]1CC=CCC1 ZINC000079029215 541919709 /nfs/dbraw/zinc/91/97/09/541919709.db2.gz GDLNTUGALRIVCN-VXGBXAGGSA-N -1 0 273.398 3.065 50 30 CGEARM Cc1ccc2c(c1C)N(Cc1ccccc1)C(=O)C2=N[O-] ZINC000254797027 377712954 /nfs/dbraw/zinc/71/29/54/377712954.db2.gz CYVHCRIUSOKGDW-UHFFFAOYSA-N -1 0 280.327 3.029 50 30 CGEARM Cc1csc(C(C#N)=C([O-])C=C2CC[C@H](C)C2)n1 ZINC000102010950 397646203 /nfs/dbraw/zinc/64/62/03/397646203.db2.gz FSXOHQCPDGXNQE-GJTKAYIZSA-N -1 0 260.362 3.374 50 30 CGEARM O=C([O-])CCCCCCc1ccc(/C=N/O)s1 ZINC000002839270 169836394 /nfs/dbraw/zinc/83/63/94/169836394.db2.gz RNUFHONOZRFZRQ-UKTHLTGXSA-N -1 0 255.339 3.134 50 30 CGEARM O=C([O-])c1ccc(NC(=S)Nc2ccccc2)cc1 ZINC000008683938 170345520 /nfs/dbraw/zinc/34/55/20/170345520.db2.gz YZKFAIKNFGGKER-UHFFFAOYSA-N -1 0 272.329 3.414 50 30 CGEARM C=CCc1cccc(C=NNc2ccc(C(=O)[O-])cc2)c1O ZINC000009553573 170381138 /nfs/dbraw/zinc/38/11/38/170381138.db2.gz KNLRNAOUURGQPO-WOJGMQOQSA-N -1 0 296.326 3.265 50 30 CGEARM O=CC(N=Nc1ccccc1Cl)=C([O-])c1ccccc1 ZINC000015987500 170684229 /nfs/dbraw/zinc/68/42/29/170684229.db2.gz UVAQBCAFFKQNTP-NBVRZTHBSA-N -1 0 286.718 3.190 50 30 CGEARM N#CCc1ccc(Oc2ccc(C(=O)[O-])cc2)cc1 ZINC000020080674 170985866 /nfs/dbraw/zinc/98/58/66/170985866.db2.gz XSEZPZNMAQLSOI-UHFFFAOYSA-N -1 0 253.257 3.243 50 30 CGEARM C=CCc1cccc(/C=N/c2ccc(O)c(C(=O)[O-])c2)c1O ZINC000022017343 617895800 /nfs/dbraw/zinc/89/58/00/617895800.db2.gz FAZDRXXAJKWUEE-VCHYOVAHSA-N -1 0 297.310 3.275 50 30 CGEARM Cc1ncccc1/C=C/C(=O)c1csc(C(=O)[O-])c1 ZINC000106586804 186128111 /nfs/dbraw/zinc/12/81/11/186128111.db2.gz ZBIXYGUIMNZVKE-SNAWJCMRSA-N -1 0 273.313 3.046 50 30 CGEARM N#Cc1ccc(-c2ccc(Cl)c(Cl)c2)[n-]c1=O ZINC000003128249 283118929 /nfs/dbraw/zinc/11/89/29/283118929.db2.gz JGSDPPNDXFQWIK-UHFFFAOYSA-N -1 0 265.099 3.220 50 30 CGEARM Cc1ccccc1C=Nn1c(=S)[n-]nc1-c1ccco1 ZINC000001260333 368406024 /nfs/dbraw/zinc/40/60/24/368406024.db2.gz KTPUKNLNMJTXKC-OQLLNIDSSA-N -1 0 284.344 3.391 50 30 CGEARM Cc1ccc(/N=C/c2cc([N+](=O)[O-])cc(C)c2[O-])c(O)c1 ZINC000002062656 368445770 /nfs/dbraw/zinc/44/57/70/368445770.db2.gz DZDXEOJCKWGAHF-LZYBPNLTSA-N -1 0 286.287 3.373 50 30 CGEARM Cc1cc(-c2ccc(CC(C)C)cc2)[n-]c(=O)c1C#N ZINC000002521038 368460573 /nfs/dbraw/zinc/46/05/73/368460573.db2.gz RTVSKNKXIRIDDC-UHFFFAOYSA-N -1 0 266.344 3.421 50 30 CGEARM CCOc1ccccc1C=NNc1ccc(C(=O)[O-])cc1 ZINC000004039327 368528836 /nfs/dbraw/zinc/52/88/36/368528836.db2.gz RFYBXGBKEPYAQI-GZTJUZNOSA-N -1 0 284.315 3.230 50 30 CGEARM CCSC1=N/C(=C\c2ccc(C(=O)[O-])cc2)C(=O)S1 ZINC000004660183 368553992 /nfs/dbraw/zinc/55/39/92/368553992.db2.gz PXOZZALUUBNNST-YFHOEESVSA-N -1 0 293.369 3.108 50 30 aggregator CGEARM C=CCOc1cc(Cl)c(/C=C/C(=O)[O-])cc1OC ZINC000012394632 368611709 /nfs/dbraw/zinc/61/17/09/368611709.db2.gz AQVHFBSFRSLPEU-SNAWJCMRSA-N -1 0 268.696 3.011 50 30 CGEARM CCSc1nc(-c2ccc(Cl)cc2)c(C#N)c(=O)[n-]1 ZINC000015859797 368704630 /nfs/dbraw/zinc/70/46/30/368704630.db2.gz SYZJUQFHOBKQJT-UHFFFAOYSA-N -1 0 291.763 3.486 50 30 CGEARM C#Cc1cccc([N-]S(=O)(=O)c2ccccc2Cl)c1 ZINC000014898615 368685524 /nfs/dbraw/zinc/68/55/24/368685524.db2.gz XTWOBBSSXFXAIB-UHFFFAOYSA-N -1 0 291.759 3.122 50 30 CGEARM C=CCc1cccc(C=C2SC(=S)NC2=O)c1O ZINC000034133330 368972392 /nfs/dbraw/zinc/97/23/92/368972392.db2.gz CKTLSDZDNUXODW-JXMROGBWSA-N -1 0 277.370 3.450 50 30 CGEARM COc1ccccc1/C=C/C(=O)c1c([O-])cccc1OC ZINC000048057066 369335183 /nfs/dbraw/zinc/33/51/83/369335183.db2.gz GVVLHIHVOVHJPN-ZHACJKMWSA-N -1 0 284.311 3.306 50 30 CGEARM O=C([O-])/C=C/C(=O)c1ccc2c(c1)Cc1ccccc1-2 ZINC000071772890 369810657 /nfs/dbraw/zinc/81/06/57/369810657.db2.gz YJIMHPQICIJQFN-BQYQJAHWSA-N -1 0 264.280 3.081 50 30 CGEARM CC(O)=CC(=O)c1c(C)[n-]n(-c2ccc(Cl)cc2)c1=O ZINC000100095880 370271521 /nfs/dbraw/zinc/27/15/21/370271521.db2.gz UPSWENCWFVZMMV-FPLPWBNLSA-N -1 0 292.722 3.184 50 30 CGEARM CCc1n[n-]c(=S)n1N=C1CCCc2ccccc21 ZINC000254475073 377707022 /nfs/dbraw/zinc/70/70/22/377707022.db2.gz JGHVNRWJMFGOKB-UHFFFAOYSA-N -1 0 272.377 3.092 50 30 CGEARM O=[N+]([O-])c1ccc([O-])c(/C=N/c2cccc(F)c2)c1 ZINC000000100584 169536096 /nfs/dbraw/zinc/53/60/96/169536096.db2.gz PYSYPRHAWSGTPJ-OVCLIPMQSA-N -1 0 260.224 3.190 50 30 CGEARM N#Cc1ccc(/C=C\C(=O)c2ccc([O-])cc2F)cc1 ZINC000096297380 392247037 /nfs/dbraw/zinc/24/70/37/392247037.db2.gz BHPVARRHPYPZSH-YVMONPNESA-N -1 0 267.259 3.299 50 30 CGEARM O=[N+]([O-])c1ccc([O-])c(/C=N/c2ccc(Cl)cn2)c1 ZINC000004837336 170026805 /nfs/dbraw/zinc/02/68/05/170026805.db2.gz TXSOKRWHYVPNSM-MKMNVTDBSA-N -1 0 277.667 3.099 50 30 CGEARM Cc1nc(C(F)(F)C(F)(F)F)c(C(F)(F)F)c(=O)[n-]1 ZINC000100228295 302612703 /nfs/dbraw/zinc/61/27/03/302612703.db2.gz HKSUCMKVRZEKEO-UHFFFAOYSA-N -1 0 296.117 3.164 50 30 CGEARM CCCCCCCCNC(=O)[C@H]1CCCC[C@@H]1C(=O)[O-] ZINC000002086059 520032957 /nfs/dbraw/zinc/03/29/57/520032957.db2.gz IFNLYGSCKFFSEF-KBPBESRZSA-N -1 0 283.412 3.354 50 30 CGEARM Cc1ccccc1/C=C\C(=O)c1ccc(OCC(=O)[O-])cc1 ZINC000096792544 534794556 /nfs/dbraw/zinc/79/45/56/534794556.db2.gz PMCXEPPXHRPVFB-FLIBITNWSA-N -1 0 296.322 3.355 50 30 CGEARM C=CCCS(=O)(=O)Nc1cc(Cl)c([O-])c(Cl)c1 ZINC000095939256 185035476 /nfs/dbraw/zinc/03/54/76/185035476.db2.gz OZPOUZNTQFXPHS-UHFFFAOYSA-N -1 0 296.175 3.017 50 30 CGEARM COc1cc(/C=C/C(=O)c2ccccc2[O-])ccc1O ZINC000004252576 368540016 /nfs/dbraw/zinc/54/00/16/368540016.db2.gz NGQQEEYHKPKSER-SOFGYWHQSA-N -1 0 270.284 3.003 50 30 CGEARM Cn1c(Cl)cnc1/C=C\C(=O)c1cc(Cl)ccc1[O-] ZINC000033247410 368961533 /nfs/dbraw/zinc/96/15/33/368961533.db2.gz HOFXWHWZEHOWPR-PLNGDYQASA-N -1 0 297.141 3.329 50 30 CGEARM O=C([O-])c1cccc(/C=N/c2ccc(Cl)cc2)c1O ZINC000100304529 370275800 /nfs/dbraw/zinc/27/58/00/370275800.db2.gz RLOUVCAILQGQEH-LZYBPNLTSA-N -1 0 275.691 3.494 50 30 CGEARM Cc1ccc(NC(=O)C(=O)C=C([O-])c2ccc(F)cc2)cc1 ZINC000101355165 370289258 /nfs/dbraw/zinc/28/92/58/370289258.db2.gz BSMBKPZAPJOJEH-YBEGLDIGSA-N -1 0 299.301 3.397 50 30 CGEARM O=C([O-])c1ccnc(C(F)(F)C(F)(F)C(F)(F)F)c1 ZINC000306145873 374128220 /nfs/dbraw/zinc/12/82/20/374128220.db2.gz UIVKNBKEEUUPPJ-UHFFFAOYSA-N -1 0 291.122 3.069 50 30 CGEARM CC(=O)Nc1ccc(/C=N/c2ccccc2O)cc1 ZINC000071771064 392191185 /nfs/dbraw/zinc/19/11/85/392191185.db2.gz UWIFHNOOUKZTBV-MHWRWJLKSA-N -1 0 254.289 3.101 50 30 CGEARM O=C([O-])CCC(=NNc1ccccc1)c1ccccc1 ZINC000006996411 170260777 /nfs/dbraw/zinc/26/07/77/170260777.db2.gz SADUXROHYZRYOB-OBGWFSINSA-N -1 0 268.316 3.368 50 30 CGEARM Cc1cc(C=Nc2cccc(C)n2)c([O-])c([N+](=O)[O-])c1 ZINC000252679924 329529216 /nfs/dbraw/zinc/52/92/16/329529216.db2.gz TUZWUZVRMUUNPQ-UHFFFAOYSA-N -1 0 271.276 3.063 50 30 CGEARM N#Cc1c(=O)c2cc(Cl)ccc2[n-]c1C(F)(F)F ZINC000005286248 344861441 /nfs/dbraw/zinc/86/14/41/344861441.db2.gz HMLMVOMXUSKQIJ-UHFFFAOYSA-N -1 0 272.613 3.072 50 30 CGEARM O=[N+]([O-])c1cc(/C=N/c2ccccc2F)ccc1[O-] ZINC000000351142 368345410 /nfs/dbraw/zinc/34/54/10/368345410.db2.gz WUKOLGVKWJFPAW-OVCLIPMQSA-N -1 0 260.224 3.190 50 30 CGEARM CC(C)Cc1ccc(C#N)c(SC(C)(C)C(=O)[O-])n1 ZINC000004693974 368557294 /nfs/dbraw/zinc/55/72/94/368557294.db2.gz UIUNFSJRIYSOLL-UHFFFAOYSA-N -1 0 278.377 3.107 50 30 CGEARM COc1ccc(/C=C/C(=O)c2ccccc2[O-])cc1OC ZINC000004252584 368539688 /nfs/dbraw/zinc/53/96/88/368539688.db2.gz MFLSRHQHCDTOGH-VQHVLOKHSA-N -1 0 284.311 3.306 50 30 CGEARM CC(=NNc1ccc(C(=O)[O-])cc1)c1cccs1 ZINC000005638741 368564886 /nfs/dbraw/zinc/56/48/86/368564886.db2.gz CRGHQXKKYMAFKV-NTEUORMPSA-N -1 0 260.318 3.282 50 30 CGEARM Cc1[n-]n(-c2ccccc2)c(=O)c1N=Nc1ccc(C)cc1 ZINC000018142718 368739483 /nfs/dbraw/zinc/73/94/83/368739483.db2.gz BLUQANQXLGWIGM-MNDPQUGUSA-N -1 0 292.342 3.186 50 30 CGEARM O=C(/C=C\c1cccs1)c1c([O-])ccc2ccc(=O)oc21 ZINC000036047201 369007712 /nfs/dbraw/zinc/00/77/12/369007712.db2.gz YIEQCEHJISSTDA-ALCCZGGFSA-N -1 0 298.319 3.456 50 30 CGEARM Cc1csc(C(C#N)=C([O-])c2c(F)cccc2F)n1 ZINC000057993204 369551441 /nfs/dbraw/zinc/55/14/41/369551441.db2.gz WAQIFKXFFFZKJC-MRVPVSSYSA-N -1 0 278.283 3.220 50 30 CGEARM Cc1[nH]c2ccccc2c1C([O-])=C(C#N)C(=O)C1CCC1 ZINC000103763991 397649235 /nfs/dbraw/zinc/64/92/35/397649235.db2.gz LWTYJYHQVKUZBK-CYBMUJFWSA-N -1 0 280.327 3.168 50 30 CGEARM O=C1/C(=N/[O-])c2ccc(Cl)cc2N1Cc1ccccc1 ZINC000046084645 397627929 /nfs/dbraw/zinc/62/79/29/397627929.db2.gz PQLOBMGQEXGMQB-SAPNQHFASA-N -1 0 286.718 3.065 50 30 CGEARM COc1cc(/C=C\C(=O)c2ccccc2[O-])ccc1O ZINC000004934330 170042269 /nfs/dbraw/zinc/04/22/69/170042269.db2.gz NGQQEEYHKPKSER-VURMDHGXSA-N -1 0 270.284 3.003 50 30 CGEARM C=CCCCCCCCCc1nc(SCC(=O)[O-])n[nH]1 ZINC000005830619 170144966 /nfs/dbraw/zinc/14/49/66/170144966.db2.gz VUNWJGHPLRSQGI-UHFFFAOYSA-N -1 0 297.424 3.441 50 30 CGEARM O=C(/C=C/c1ccccc1F)c1cc([N+](=O)[O-])ccc1[O-] ZINC000049635825 175497116 /nfs/dbraw/zinc/49/71/16/175497116.db2.gz OUWVPQJYFAJQIA-FNORWQNLSA-N -1 0 287.246 3.336 50 30 CGEARM N#CC=C([O-])c1cc2cc(Br)ccc2o1 ZINC000032911370 303148252 /nfs/dbraw/zinc/14/82/52/303148252.db2.gz NQWCBYYXSVRBQC-UHFFFAOYSA-N -1 0 264.078 3.292 50 30 CGEARM O=C([O-])C(O)=CC(=O)c1ccc(Oc2ccccc2)cc1 ZINC000101510005 534479950 /nfs/dbraw/zinc/47/99/50/534479950.db2.gz SFCTWMXOJGKNNX-GDNBJRDFSA-N -1 0 284.267 3.188 50 30 CGEARM O=C1c2ccccc2C(=O)C(NC2CCCCC2)=C1[S-] ZINC000106578526 619249869 /nfs/dbraw/zinc/24/98/69/619249869.db2.gz NPJRDHQMUXBOSX-UHFFFAOYSA-N -1 0 287.384 3.129 50 30 CGEARM COc1cccc(C(C)=NNc2cccc(C(=O)[O-])c2)c1 ZINC000254865821 640916161 /nfs/dbraw/zinc/91/61/61/640916161.db2.gz NOVKXKYXJOYLMO-UHFFFAOYSA-N -1 0 284.315 3.230 50 30 CGEARM O=C([O-])CC1=C(c2ccc(-c3ccncc3)cc2)CCC1=O ZINC000032511607 927572756 /nfs/dbraw/zinc/57/27/56/927572756.db2.gz QRVGHAFLAXIYSF-UHFFFAOYSA-N -1 0 293.322 3.340 50 30 CGEARM N#Cc1csc(/C=C\c2ncc(/C=C/C(=O)[O-])s2)c1 ZINC000606444239 348184456 /nfs/dbraw/zinc/18/44/56/348184456.db2.gz FDXSUMBONNPUFC-HSFFGMMNSA-N -1 0 288.353 3.344 50 30 CGEARM O=C([O-])c1cccc(N=NC=CCc2ccccc2)c1 ZINC000606443551 348184508 /nfs/dbraw/zinc/18/45/08/348184508.db2.gz CCZSNDTXFKQNMH-UKNXVJMESA-N -1 0 266.300 3.496 50 30 CGEARM C=CCCCCC[C@@H](NC(=O)OC(C)(C)C)C(=O)[O-] ZINC000066345759 369692305 /nfs/dbraw/zinc/69/23/05/369692305.db2.gz ZVCMWNFQYIQWSY-LLVKDONJSA-N -1 0 271.357 3.101 50 30 CGEARM O=C([O-])CCN(O)C(=O)CCCCCCCCC1CC1 ZINC000096284021 370208635 /nfs/dbraw/zinc/20/86/35/370208635.db2.gz NEHSERYKENINRH-UHFFFAOYSA-N -1 0 285.384 3.210 50 30 in-vitro CGEARM O=C([O-])c1ccc(C(F)(F)C(F)(F)C(F)(F)F)nc1 ZINC000306145560 374128463 /nfs/dbraw/zinc/12/84/63/374128463.db2.gz IONYEBZQOMLVPQ-UHFFFAOYSA-N -1 0 291.122 3.069 50 30 CGEARM O=C([N-]S(=O)(=O)c1ccc(Cl)cc1)c1ccccc1 ZINC000000242291 169584636 /nfs/dbraw/zinc/58/46/36/169584636.db2.gz BUVKGFNBMCHZJN-UHFFFAOYSA-N -1 0 295.747 3.034 50 30 CGEARM O=C([O-])c1ccc(/C=C2/COc3ccccc3C2=O)cc1 ZINC000016952862 304231402 /nfs/dbraw/zinc/23/14/02/304231402.db2.gz CGMWNDIVXUSEJG-LCYFTJDESA-N -1 0 280.279 3.044 50 30 CGEARM CC(C)C(=O)C(C#N)=C([O-])c1ccc(C(F)(F)F)cc1 ZINC000101635130 397645496 /nfs/dbraw/zinc/64/54/96/397645496.db2.gz YXSVXZMBHTXMQX-NSHDSACASA-N -1 0 283.249 3.253 50 30 CGEARM CCCC(=O)C(C#N)=C([O-])c1c(C)[nH]c2ccccc21 ZINC000103764043 397649214 /nfs/dbraw/zinc/64/92/14/397649214.db2.gz OGVZAMUKLVYTLQ-GFCCVEGCSA-N -1 0 268.316 3.168 50 30 CGEARM O=C([O-])COc1ccc(C(=O)/C=C/c2ccccc2)cc1 ZINC000005278453 170081978 /nfs/dbraw/zinc/08/19/78/170081978.db2.gz QRZMBMJGILTZSR-IZZDOVSWSA-N -1 0 282.295 3.046 50 30 CGEARM C=CCOc1cccc([N-]S(=O)(=O)c2cccs2)c1 ZINC000006701858 519058234 /nfs/dbraw/zinc/05/82/34/519058234.db2.gz RUXRLSOUNQHBQC-UHFFFAOYSA-N -1 0 295.385 3.114 50 30 CGEARM CC[C@@H](C)C(=O)[N-]S(=O)(=O)c1ccc(Cl)cc1F ZINC000049135739 521899253 /nfs/dbraw/zinc/89/92/53/521899253.db2.gz PFDICKQLVNCILZ-SSDOTTSWSA-N -1 0 293.747 3.170 50 30 CGEARM CC(C)C[C@H](NC(=O)c1ccccc1Cl)C(=O)[O-] ZINC000082068127 177919088 /nfs/dbraw/zinc/91/90/88/177919088.db2.gz OBOAWEJPTDTTMB-NSHDSACASA-N -1 0 269.728 3.144 50 30 CGEARM CC(=O)c1ccc(N=Cc2cc([N+](=O)[O-])ccc2[O-])cc1 ZINC000000236379 368321397 /nfs/dbraw/zinc/32/13/97/368321397.db2.gz UWTZIROPBKLYDF-CXUHLZMHSA-N -1 0 284.271 3.254 50 30 CGEARM Cc1cccc([O-])c1C(=O)/C=C/c1ccc2c(c1)OCO2 ZINC000048057085 369335248 /nfs/dbraw/zinc/33/52/48/369335248.db2.gz KJQLOBFQDPWBHD-FNORWQNLSA-N -1 0 282.295 3.325 50 30 CGEARM CC(C)OC(=S)[N-]c1ccc(C#N)c(Cl)c1 ZINC000057218412 369531960 /nfs/dbraw/zinc/53/19/60/369531960.db2.gz KQONCFCZEYDGPM-UHFFFAOYSA-N -1 0 254.742 3.333 50 30 CGEARM C[C@@H](Oc1cccc(-c2cccc(C#N)c2)c1)C(=O)[O-] ZINC000067724415 369725334 /nfs/dbraw/zinc/72/53/34/369725334.db2.gz JHHNBMRDYUEQDS-LLVKDONJSA-N -1 0 267.284 3.077 50 30 CGEARM CCc1ccc(C([O-])=C(C#N)C(=O)NC2CCCCC2)cc1 ZINC000103503875 397648865 /nfs/dbraw/zinc/64/88/65/397648865.db2.gz DOPWSLWSDZDUNW-MRXNPFEDSA-N -1 0 298.386 3.020 50 30 CGEARM Cc1nc(Oc2ccc(CCC#N)cc2)sc1C(=O)[O-] ZINC000040162823 174197125 /nfs/dbraw/zinc/19/71/25/174197125.db2.gz ZLYRPIBMSJVHFV-UHFFFAOYSA-N -1 0 288.328 3.398 50 30 CGEARM Cc1cccc(C=Nn2c(=S)[n-]nc2-c2ccco2)c1 ZINC000001250046 368404244 /nfs/dbraw/zinc/40/42/44/368404244.db2.gz VTCYKUIOEFIJPJ-OQLLNIDSSA-N -1 0 284.344 3.391 50 30 CGEARM Cc1ccsc1C=NNc1cccc(C(=O)[O-])c1 ZINC000003909700 368524430 /nfs/dbraw/zinc/52/44/30/368524430.db2.gz HEENLJYXDYUHAF-RIYZIHGNSA-N -1 0 260.318 3.201 50 30 CGEARM COc1cc([O-])c(C(=O)/C=C/c2ccccc2)c(OC)c1 ZINC000004164657 368535523 /nfs/dbraw/zinc/53/55/23/368535523.db2.gz QKQLSQLKXBHUSO-CMDGGOBGSA-N -1 0 284.311 3.306 50 30 endogenous,in-man CGEARM Cc1[n-]oc(=O)c1N=Nc1ccccc1Oc1ccccc1 ZINC000018192391 368741193 /nfs/dbraw/zinc/74/11/93/368741193.db2.gz XYERBXRUFHOYIP-SDXDJHTJSA-N -1 0 295.298 3.180 50 30 CGEARM CC(=O)Nc1ccc([O-])c(C(=O)/C=C/c2ccc(F)cc2)c1 ZINC000032502250 368933249 /nfs/dbraw/zinc/93/32/49/368933249.db2.gz IJECWMMVNHLNCG-XBXARRHUSA-N -1 0 299.301 3.386 50 30 CGEARM Cc1[nH]c2ccccc2c1C([O-])=C(C#N)C(=O)[C@@H]1C[C@H]1C ZINC000230142885 376486483 /nfs/dbraw/zinc/48/64/83/376486483.db2.gz OCKRPZFYVMYEKE-OASPWFOLSA-N -1 0 280.327 3.024 50 30 CGEARM COc1ccc(-c2c(C#N)c(=O)oc3cc([O-])ccc32)cc1 ZINC000253470584 377695433 /nfs/dbraw/zinc/69/54/33/377695433.db2.gz LGKJTHKAYCZEHV-UHFFFAOYSA-N -1 0 293.278 3.046 50 30 CGEARM CCCCCC1=C(N=Nc2nnc(C)c(=O)[n-]2)CCC1C ZINC000253532725 377697674 /nfs/dbraw/zinc/69/76/74/377697674.db2.gz QDIARPZYNZBIDX-UHFFFAOYSA-N -1 0 289.383 3.344 50 30 CGEARM O=C1c2ccccc2C(=O)C1=C1C/C(=N/[O-])c2ccccc21 ZINC000012360525 285019450 /nfs/dbraw/zinc/01/94/50/285019450.db2.gz GZSHWJKTVHDVKM-CYVLTUHYSA-N -1 0 289.290 3.101 50 30 CGEARM N#CC(CCC(=O)[O-])(c1ccccc1)c1ccccc1 ZINC000071767354 392191218 /nfs/dbraw/zinc/19/12/18/392191218.db2.gz DQUMMCOKQICXEP-UHFFFAOYSA-N -1 0 265.312 3.361 50 30 CGEARM Cc1[nH]c2ccccc2c1C([O-])=C(C#N)C(=O)c1ccoc1 ZINC000103257412 397648546 /nfs/dbraw/zinc/64/85/46/397648546.db2.gz OCTCNKXZCHJMQO-ZDUSSCGKSA-N -1 0 292.294 3.275 50 30 CGEARM COc1cc(C([O-])=C(C#N)C(=O)CC(C)(C)C)ccc1C ZINC000103590864 397649026 /nfs/dbraw/zinc/64/90/26/397649026.db2.gz RHBBVYVPKUCMJN-CYBMUJFWSA-N -1 0 287.359 3.331 50 30 CGEARM O=C([O-])c1cc(C(=O)/C=C/c2ccc(F)cc2)ccc1O ZINC000004529072 169978177 /nfs/dbraw/zinc/97/81/77/169978177.db2.gz CZTHVKNGABKSAW-XVNBXDOJSA-N -1 0 286.258 3.126 50 30 CGEARM Cc1ccc(C2=C([O-])C(=O)c3ccccc3C2=O)cc1 ZINC000006493767 170206694 /nfs/dbraw/zinc/20/66/94/170206694.db2.gz ZHCVDOMFBJLVSX-UHFFFAOYSA-N -1 0 264.280 3.343 50 30 CGEARM O=C([O-])c1ccc(C(=O)/C=C/c2cccs2)s1 ZINC000007333289 170278003 /nfs/dbraw/zinc/27/80/03/170278003.db2.gz QJGRGZLUFYLLKF-ONEGZZNKSA-N -1 0 264.327 3.404 50 30 CGEARM N#Cc1cccc(Oc2ncc(C(=O)[O-])cc2Cl)c1 ZINC000019397961 170783553 /nfs/dbraw/zinc/78/35/53/170783553.db2.gz YMWNZTGWQLPKKU-UHFFFAOYSA-N -1 0 274.663 3.097 50 30 CGEARM N#Cc1nc(-c2ccccc2)oc1NCCCCCC(=O)[O-] ZINC000035671858 172344060 /nfs/dbraw/zinc/34/40/60/172344060.db2.gz CVIFKZZYEUBKNE-UHFFFAOYSA-N -1 0 299.330 3.270 50 30 CGEARM CC1(C)Cc2c(C#N)c(=O)[n-]c(-c3ccco3)c2CS1 ZINC000008772680 281369389 /nfs/dbraw/zinc/36/93/89/281369389.db2.gz HFQQRNXBYMJTFS-UHFFFAOYSA-N -1 0 286.356 3.074 50 30 CGEARM Cc1ccc(C=CC([O-])=C2C(=O)c3ccccc3C2=O)cc1 ZINC000100491293 301478952 /nfs/dbraw/zinc/47/89/52/301478952.db2.gz MGQUOUKEPYHCFG-ZHACJKMWSA-N -1 0 290.318 3.273 50 30 CGEARM N#Cc1c(=O)[n-]nc(-c2ccccc2)c1-c1ccccc1 ZINC000016941001 303177964 /nfs/dbraw/zinc/17/79/64/303177964.db2.gz PPWYWNPYONMTBG-UHFFFAOYSA-N -1 0 273.295 3.388 50 30 CGEARM CC(=NNc1ccc([N+](=O)[O-])cc1)c1ccccc1C(=O)[O-] ZINC000004957974 619225083 /nfs/dbraw/zinc/22/50/83/619225083.db2.gz BELINGNQJRRCIL-MHWRWJLKSA-N -1 0 299.286 3.129 50 30 CGEARM O=C([O-])C(C(=O)/C=C/c1ccccc1)=C1SCCS1 ZINC000001086415 368402996 /nfs/dbraw/zinc/40/29/96/368402996.db2.gz MCOXZERLWOJVDV-VOTSOKGWSA-N -1 0 292.381 3.045 50 30 biogenic CGEARM N#Cc1c(=O)[n-]c(-c2ccco2)cc1-c1cccs1 ZINC000013465577 368653470 /nfs/dbraw/zinc/65/34/70/368653470.db2.gz KUSFZVIPQFHSKE-UHFFFAOYSA-N -1 0 268.297 3.235 50 30 CGEARM Cc1[n-]n(-c2ccc(C)cc2)c(=O)c1C=Nc1ccccn1 ZINC000018117603 368739461 /nfs/dbraw/zinc/73/94/61/368739461.db2.gz UKAGLQVJKMCRPF-YBFXNURJSA-N -1 0 292.342 3.340 50 30 CGEARM O=C([O-])c1ccc(C(=O)/C=C/c2ccccc2)cc1 ZINC000034002845 368970698 /nfs/dbraw/zinc/97/06/98/368970698.db2.gz XXFQFMHIIWSQAL-IZZDOVSWSA-N -1 0 252.269 3.281 50 30 CGEARM C=C(C)CN(CC)c1ncnc2sc(C(=O)[O-])c(C)c21 ZINC000070442302 369799252 /nfs/dbraw/zinc/79/92/52/369799252.db2.gz RDKYOWCSXOXZNJ-UHFFFAOYSA-N -1 0 291.376 3.100 50 30 CGEARM CCC[C@H](C)S(=O)(=O)[N-]C(=O)C[C@@H](C)c1ccncc1 ZINC000095443349 370194283 /nfs/dbraw/zinc/19/42/83/370194283.db2.gz NKMXFDUEYCDCDP-NEPJUHHUSA-N -1 0 298.408 3.050 50 30 CGEARM Cc1ccc(C([O-])=C(C=O)N=Nc2cccc(C)c2C)cc1 ZINC000100134060 370272605 /nfs/dbraw/zinc/27/26/05/370272605.db2.gz PVEYEBWKZOBKTP-LVZFUZTISA-N -1 0 294.354 3.462 50 30 CGEARM CCCCC/N=C(/C)c1c([O-])c2ccccc2oc1=O ZINC000100287294 370275907 /nfs/dbraw/zinc/27/59/07/370275907.db2.gz ABLRUWAXOWUJKO-BOPFTXTBSA-N -1 0 273.332 3.498 50 30 CGEARM CCc1n[n-]c(=S)n1N=Cc1c(O)ccc2ccccc21 ZINC000005686828 170129074 /nfs/dbraw/zinc/12/90/74/170129074.db2.gz DUEHNKZCVPVGRR-CXUHLZMHSA-N -1 0 298.371 3.244 50 30 CGEARM CSc1cc(-c2ccc(C)cc2)[n-]c(=O)c1C#N ZINC000068754793 278169377 /nfs/dbraw/zinc/16/93/77/278169377.db2.gz WVTAPXFSHYPPIT-UHFFFAOYSA-N -1 0 256.330 3.356 50 30 CGEARM O=C1c2ccccc2C(=O)C1=C([O-])C=Cc1ccc(F)cc1 ZINC000102297328 303518178 /nfs/dbraw/zinc/51/81/78/303518178.db2.gz QDEPTLHFHYHCIH-JXMROGBWSA-N -1 0 294.281 3.103 50 30 CGEARM CCCCCCCCNC(=O)[C@@H]1CCCC[C@H]1C(=O)[O-] ZINC000002086058 520033806 /nfs/dbraw/zinc/03/38/06/520033806.db2.gz IFNLYGSCKFFSEF-ZIAGYGMSSA-N -1 0 283.412 3.354 50 30 CGEARM O=C([O-])c1ccc(/C=C\C(=O)c2cccs2)cc1 ZINC000103026694 618718848 /nfs/dbraw/zinc/71/88/48/618718848.db2.gz CPQNUADZNDUZRB-YVMONPNESA-N -1 0 258.298 3.342 50 30 CGEARM COc1ccc(C(=O)/C=C\c2ccc([O-])c([N+](=O)[O-])c2)cc1 ZINC000033470217 624332740 /nfs/dbraw/zinc/33/27/40/624332740.db2.gz DEJIFOONNRIRJB-WAPJZHGLSA-N -1 0 299.282 3.205 50 30 CGEARM C=CCCC(=O)N[C@H](CC(=O)[O-])c1ccc(Cl)c(F)c1 ZINC000097036497 185166213 /nfs/dbraw/zinc/16/62/13/185166213.db2.gz FWXRMNTWSIMODS-GFCCVEGCSA-N -1 0 299.729 3.077 50 30 CGEARM CCCCCCCCCC[S@](=O)CCC(=O)[O-] ZINC000100245881 185709650 /nfs/dbraw/zinc/70/96/50/185709650.db2.gz KYCOGPWGXFOPFT-QGZVFWFLSA-N -1 0 262.415 3.351 50 30 CGEARM Cc1ncccc1/C=C\C(=O)c1csc(C(=O)[O-])c1 ZINC000606444221 348184320 /nfs/dbraw/zinc/18/43/20/348184320.db2.gz ZBIXYGUIMNZVKE-PLNGDYQASA-N -1 0 273.313 3.046 50 30 CGEARM Cc1ccc(O)c(/N=C/c2cccc([N+](=O)[O-])c2[O-])c1 ZINC000000242216 368323320 /nfs/dbraw/zinc/32/33/20/368323320.db2.gz JQLFEPYHTARBMV-OVCLIPMQSA-N -1 0 272.260 3.065 50 30 CGEARM COc1cccc(/C=N/c2cccc(C(=O)[O-])c2C)c1O ZINC000000255226 368325970 /nfs/dbraw/zinc/32/59/70/368325970.db2.gz WTGMGRFVBFDHGQ-RQZCQDPDSA-N -1 0 285.299 3.158 50 30 CGEARM O=[N+]([O-])c1ccc([O-])c(/C=N/c2ccc(F)cc2)c1 ZINC000005273529 368562052 /nfs/dbraw/zinc/56/20/52/368562052.db2.gz BZFOIXXBYDIQTE-OVCLIPMQSA-N -1 0 260.224 3.190 50 30 CGEARM CCc1ccc(O)c(/N=C/c2cc([N+](=O)[O-])ccc2[O-])c1 ZINC000012413205 368613468 /nfs/dbraw/zinc/61/34/68/368613468.db2.gz DYUDRWPTYABREU-CXUHLZMHSA-N -1 0 286.287 3.319 50 30 CGEARM C/N=C1/S/C(=C/c2c(O)ccc3ccccc32)C(=O)N1C ZINC000034222241 368972808 /nfs/dbraw/zinc/97/28/08/368972808.db2.gz UBRFZFURLCJBNX-WNBKNDGGSA-N -1 0 298.367 3.077 50 30 CGEARM Cc1ccc(S(=O)(=O)[N-]C(=O)[C@H]2CC=CCC2)c(C)c1 ZINC000046930116 369300244 /nfs/dbraw/zinc/30/02/44/369300244.db2.gz LNCBJZQSXCNNJR-ZDUSSCGKSA-N -1 0 293.388 3.305 50 30 CGEARM Cc1[n-]n(-c2ccccc2)c(=O)c1C=Nc1ccc(C)cn1 ZINC000100039667 370270068 /nfs/dbraw/zinc/27/00/68/370270068.db2.gz KRERONJAJOUFKN-YBFXNURJSA-N -1 0 292.342 3.340 50 30 CGEARM O=C1c2ccccc2C(=O)C1=C([O-])C=Cc1cccs1 ZINC000100435929 370279185 /nfs/dbraw/zinc/27/91/85/370279185.db2.gz WYYMSALUPHICCK-BQYQJAHWSA-N -1 0 282.320 3.026 50 30 CGEARM Cc1[n-]n(-c2ccccc2)c(=O)c1N=Nc1ccc(C)cc1 ZINC000100833701 370284265 /nfs/dbraw/zinc/28/42/65/370284265.db2.gz BLUQANQXLGWIGM-KNTRCKAVSA-N -1 0 292.342 3.186 50 30 CGEARM N#Cc1ccccc1Oc1ccccc1/C=C/C(=O)[O-] ZINC000000166379 169560486 /nfs/dbraw/zinc/56/04/86/169560486.db2.gz XLZKQYPVLCUOAO-MDZDMXLPSA-N -1 0 265.268 3.448 50 30 CGEARM CCC(CC)CS(=O)(=O)[N-]C(=O)C=Cc1ccco1 ZINC000096405838 256781973 /nfs/dbraw/zinc/78/19/73/256781973.db2.gz OFXXMCKLLGZGNT-FPLPWBNLSA-N -1 0 285.365 3.015 50 30 CGEARM CC(C)(CC(=O)[O-])CC(=O)Nc1ccc(Cl)cc1C#N ZINC000004689804 391920830 /nfs/dbraw/zinc/92/08/30/391920830.db2.gz MDFSLIBSRQNEDH-UHFFFAOYSA-N -1 0 294.738 3.041 50 30 CGEARM C/C(=N\[O-])c1cc2cc(Cl)cc(Cl)c2oc1=O ZINC000013943318 391930917 /nfs/dbraw/zinc/93/09/17/391930917.db2.gz JFAQREXOUKYUEI-LHHJGKSTSA-N -1 0 272.087 3.298 50 30 CGEARM CC1=Nc2ccccc2C1=[NH+][N-]c1ccccc1C(=O)[O-] ZINC000100864100 392268810 /nfs/dbraw/zinc/26/88/10/392268810.db2.gz IHHIEJRCFVYQSI-XDJHFCHBSA-N -1 0 279.299 3.307 50 30 CGEARM Cc1[nH]c2ccccc2c1C([O-])=C(C#N)C(=O)[C@H]1C[C@@H]1C ZINC000102125980 397646323 /nfs/dbraw/zinc/64/63/23/397646323.db2.gz OCKRPZFYVMYEKE-TVYUQYBPSA-N -1 0 280.327 3.024 50 30 CGEARM CCSC1=N/C(=C/c2ccc(C(=O)[O-])cc2)C(=O)S1 ZINC000000199404 286696919 /nfs/dbraw/zinc/69/69/19/286696919.db2.gz PXOZZALUUBNNST-JXMROGBWSA-N -1 0 293.369 3.108 50 30 CGEARM N#CCN(c1ccccc1)c1ccccc1C(=O)[O-] ZINC000004227997 169945904 /nfs/dbraw/zinc/94/59/04/169945904.db2.gz FWOXWZRHPYCZBS-UHFFFAOYSA-N -1 0 252.273 3.046 50 30 CGEARM N#Cc1c(=O)[n-]c(-c2ccccc2)cc1-c1ccco1 ZINC000008653401 170343866 /nfs/dbraw/zinc/34/38/66/170343866.db2.gz UWZPYKADXQTBEN-UHFFFAOYSA-N -1 0 262.268 3.174 50 30 CGEARM O=C([O-])c1ccc(NC=CC(=O)c2ccc(F)cc2)cc1 ZINC000016401105 170696290 /nfs/dbraw/zinc/69/62/90/170696290.db2.gz XGBLQZWIQKMZAJ-MDZDMXLPSA-N -1 0 285.274 3.332 50 30 CGEARM COc1ccc(C2=C([O-])C(=O)c3ccccc3C2=O)cc1 ZINC000000298517 295114827 /nfs/dbraw/zinc/11/48/27/295114827.db2.gz LLMWUKJCIBAIJZ-UHFFFAOYSA-N -1 0 280.279 3.044 50 30 CGEARM N#Cc1c(F)cccc1Oc1ccc(C(=O)[O-])cc1 ZINC000035668981 303176920 /nfs/dbraw/zinc/17/69/20/303176920.db2.gz DDAKUCMYPGKAHA-UHFFFAOYSA-N -1 0 257.220 3.188 50 30 CGEARM COc1ccc(C(C)=NNc2ccc(C(=O)[O-])cc2)cc1 ZINC000254466834 640912163 /nfs/dbraw/zinc/91/21/63/640912163.db2.gz HRJPCQSVRMZJCM-UHFFFAOYSA-N -1 0 284.315 3.230 50 30 CGEARM CCSC(=N)NN=Cc1cc(Cl)cc(Cl)c1[O-] ZINC000000502501 344854773 /nfs/dbraw/zinc/85/47/73/344854773.db2.gz CNOHLZCKQDSUDQ-UHFFFAOYSA-N -1 0 292.191 3.101 50 30 CGEARM O=C([O-])c1ccc(/C=C2\Oc3ccccc3C2=O)cc1 ZINC000072481686 345409837 /nfs/dbraw/zinc/40/98/37/345409837.db2.gz XNNJPMYNORHKRV-ZROIWOOFSA-N -1 0 266.252 3.001 50 30 CGEARM COc1ccccc1-c1cc(C(F)(F)F)c(C#N)c(=O)[n-]1 ZINC000004002945 368526307 /nfs/dbraw/zinc/52/63/07/368526307.db2.gz YKPCVEAZTCLLGS-UHFFFAOYSA-N -1 0 294.232 3.353 50 30 CGEARM COc1ccccc1/C=C/C(=O)c1cc(F)ccc1[O-] ZINC000004279015 368540568 /nfs/dbraw/zinc/54/05/68/368540568.db2.gz YWEVDLQFIWSIDT-SOFGYWHQSA-N -1 0 272.275 3.436 50 30 CGEARM C[C@H](/N=C/c1cc([N+](=O)[O-])ccc1[O-])c1ccccc1 ZINC000017353591 368732070 /nfs/dbraw/zinc/73/20/70/368732070.db2.gz JZPRNODNPCZPRF-YAFRSCOQSA-N -1 0 270.288 3.481 50 30 CGEARM Cc1[n-]n(-c2ccccc2)c(=O)c1C=Nc1cc(C)ccn1 ZINC000017720006 368733607 /nfs/dbraw/zinc/73/36/07/368733607.db2.gz NJZDUEVCJWLFOF-YBFXNURJSA-N -1 0 292.342 3.340 50 30 CGEARM CCOc1cc(C(=O)[O-])ccc1OCc1ccccc1C#N ZINC000020027679 368793725 /nfs/dbraw/zinc/79/37/25/368793725.db2.gz FMIIVCWFWUGOPU-UHFFFAOYSA-N -1 0 297.310 3.234 50 30 CGEARM O=C(C=C([O-])c1ccccc1)C(=O)Nc1cccc(F)c1 ZINC000101355143 370288705 /nfs/dbraw/zinc/28/87/05/370288705.db2.gz DTKKSGGZLSBXRX-GDNBJRDFSA-N -1 0 285.274 3.089 50 30 CGEARM COc1ccc(C=Nc2ccc(C(=O)[O-])cc2)cc1OC ZINC000254397670 377706045 /nfs/dbraw/zinc/70/60/45/377706045.db2.gz GXQAOUFDVRTGGL-UHFFFAOYSA-N -1 0 285.299 3.153 50 30 CGEARM CCN(/C=C/C(=O)c1ccc(Br)cc1[O-])CC ZINC000328579114 542444645 /nfs/dbraw/zinc/44/46/45/542444645.db2.gz SAHQZEHXJHKPIS-BQYQJAHWSA-N -1 0 298.180 3.193 50 30 CGEARM CCCCCCCCCCSc1n[nH]c(=O)[n-]c1=O ZINC000001916870 391913398 /nfs/dbraw/zinc/91/33/98/391913398.db2.gz SNTMRPVOZBOWHA-UHFFFAOYSA-N -1 0 285.413 3.103 50 30 CGEARM C1CCCCCC(N=Nc2nnn[n-]2)CCCCC1 ZINC000013583598 391931805 /nfs/dbraw/zinc/93/18/05/391931805.db2.gz MMEMZZTXJSJWHS-UHFFFAOYSA-N -1 0 264.377 3.272 50 30 CGEARM Cc1ccc(C)c(N=Cc2c([O-])c3ccccc3oc2=O)c1 ZINC000100642441 392267619 /nfs/dbraw/zinc/26/76/19/392267619.db2.gz TZADXGOAAZDLMT-UVTDQMKNSA-N -1 0 293.322 3.401 50 30 CGEARM COc1cccc(N=Cc2cccc([N+](=O)[O-])c2[O-])c1 ZINC000252616773 393124160 /nfs/dbraw/zinc/12/41/60/393124160.db2.gz KFDLCGICOSUZQG-UHFFFAOYSA-N -1 0 272.260 3.060 50 30 CGEARM O=C([O-])c1ccccc1C(=O)/C=C/c1ccc(F)cc1 ZINC000004194445 169942399 /nfs/dbraw/zinc/94/23/99/169942399.db2.gz NWLQESXZMGZYJG-JXMROGBWSA-N -1 0 270.259 3.420 50 30 CGEARM CCOc1ccccc1/N=C/c1cc([N+](=O)[O-])ccc1[O-] ZINC000005247685 170078716 /nfs/dbraw/zinc/07/87/16/170078716.db2.gz ZTDAQBGTVDNAQL-MHWRWJLKSA-N -1 0 286.287 3.450 50 30 CGEARM S=c1[n-]nc(Cc2ccccc2)n1N=Cc1ccccc1 ZINC000005683599 170128559 /nfs/dbraw/zinc/12/85/59/170128559.db2.gz MFHDKQQANDQGRA-SFQUDFHCSA-N -1 0 294.383 3.414 50 30 CGEARM [O-]/N=C(\Cc1ccc(Cl)cc1)c1ccc(O)cc1O ZINC000009134527 170364328 /nfs/dbraw/zinc/36/43/28/170364328.db2.gz ITLXUOJUJUPZTB-DTQAZKPQSA-N -1 0 277.707 3.172 50 30 CGEARM COc1ccc(/C=N/c2ccc(C(=O)[O-])cc2)cc1 ZINC000000096859 295063410 /nfs/dbraw/zinc/06/34/10/295063410.db2.gz ATXBWEWYPPSELE-MHWRWJLKSA-N -1 0 255.273 3.144 50 30 CGEARM Cc1cccc(C)c1CC(=O)[N-]S(=O)(=O)C1CCCC1 ZINC000097147558 534650486 /nfs/dbraw/zinc/65/04/86/534650486.db2.gz SJIHCUKFCUFJAY-UHFFFAOYSA-N -1 0 295.404 3.075 50 30 CGEARM CC(C)=C(F)C(=O)[N-]S(=O)(=O)C=Cc1ccccc1 ZINC000095452836 620519453 /nfs/dbraw/zinc/51/94/53/620519453.db2.gz VMZTXOLDOFNKNX-CMDGGOBGSA-N -1 0 283.324 3.207 50 30 CGEARM O=C([O-])c1ccc(/N=C/c2ccc(Cl)cc2)cc1O ZINC000002154745 368447867 /nfs/dbraw/zinc/44/78/67/368447867.db2.gz MKNRKSXUKZWOCC-LZYBPNLTSA-N -1 0 275.691 3.494 50 30 CGEARM COc1ccc(/C=C\C(=O)c2ccccc2[O-])cc1OC ZINC000028537520 368886604 /nfs/dbraw/zinc/88/66/04/368886604.db2.gz MFLSRHQHCDTOGH-CLFYSBASSA-N -1 0 284.311 3.306 50 30 CGEARM N#Cc1cccc(/C=C\C(=O)c2csc(C(=O)[O-])c2)c1 ZINC000098055798 370261523 /nfs/dbraw/zinc/26/15/23/370261523.db2.gz ZRNDBYAWZBZIFL-PLNGDYQASA-N -1 0 283.308 3.214 50 30 CGEARM CCCC/N=C(\C)c1c([O-])c2ccccc2oc1=O ZINC000101880339 370296721 /nfs/dbraw/zinc/29/67/21/370296721.db2.gz VXRKMHKOOUBXBJ-MHWRWJLKSA-N -1 0 259.305 3.108 50 30 CGEARM CCC[C@@H](C)CS(=O)(=O)[N-]C(=O)[C@H]1CC=CCC1 ZINC000079029211 541919686 /nfs/dbraw/zinc/91/96/86/541919686.db2.gz GDLNTUGALRIVCN-NEPJUHHUSA-N -1 0 273.398 3.065 50 30 CGEARM O=C([O-])c1ccccc1C=NN=c1[nH]c2ccccc2s1 ZINC000252624475 377643063 /nfs/dbraw/zinc/64/30/63/377643063.db2.gz POLSORPKQCANGR-UHFFFAOYSA-N -1 0 297.339 3.441 50 30 CGEARM Cc1cc([O-])c(C(=O)/C=C/C=C/c2ccccc2)c(=O)o1 ZINC000006280318 170188427 /nfs/dbraw/zinc/18/84/27/170188427.db2.gz IYNSQXHOISQFEH-NXZHAISVSA-N -1 0 282.295 3.106 50 30 CGEARM CCSC(=N)N/N=C/c1cc(Cl)cc(Cl)c1[O-] ZINC000002283798 326796481 /nfs/dbraw/zinc/79/64/81/326796481.db2.gz CNOHLZCKQDSUDQ-LHHJGKSTSA-N -1 0 292.191 3.310 50 30 CGEARM CCCCCCc1cc2cc(C#N)c(=O)oc2cc1[O-] ZINC000002027142 368444703 /nfs/dbraw/zinc/44/47/03/368444703.db2.gz NMZNPHWOWJTMNX-UHFFFAOYSA-N -1 0 271.316 3.493 50 30 CGEARM C=CCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)[O-] ZINC000002383939 368452971 /nfs/dbraw/zinc/45/29/71/368452971.db2.gz ZVCMWNFQYIQWSY-NSHDSACASA-N -1 0 271.357 3.101 50 30 CGEARM O=C([O-])c1ccc(NN=Cc2ccc(Cl)cc2)cc1 ZINC000032227845 368929487 /nfs/dbraw/zinc/92/94/87/368929487.db2.gz WYBFIEIPWDOGBT-SXGWCWSVSA-N -1 0 274.707 3.484 50 30 CGEARM CC(C)(C#N)c1ccc(-c2ccc(CC(=O)[O-])cn2)cc1 ZINC000215406046 376148571 /nfs/dbraw/zinc/14/85/71/376148571.db2.gz LODSHUQHBBBSTD-UHFFFAOYSA-N -1 0 280.327 3.177 50 30 CGEARM CCCC(=O)Nc1cccc(S([O-])=CC(=O)NCC)c1 ZINC000328592276 392676317 /nfs/dbraw/zinc/67/63/17/392676317.db2.gz CRUWVWWAANJECY-HXUWFJFHSA-N -1 0 296.392 3.159 50 30 CGEARM Cc1cc(C)nc(SCC(=N[O-])c2ccccc2)n1 ZINC000252616699 393124801 /nfs/dbraw/zinc/12/48/01/393124801.db2.gz KDXVKMANRYGFGI-UHFFFAOYSA-N -1 0 273.361 3.064 50 30 CGEARM CCc1ccc(C(=O)C(C#N)=C([O-])c2ccc(C)s2)o1 ZINC000100871528 397644248 /nfs/dbraw/zinc/64/42/48/397644248.db2.gz QQWCFRXAALFZRV-LLVKDONJSA-N -1 0 287.340 3.417 50 30 CGEARM O=C([O-])Cc1ccc(/N=C/c2ccc(F)cc2)cc1 ZINC000002546384 169806639 /nfs/dbraw/zinc/80/66/39/169806639.db2.gz RETNHXNXQJXKTO-LICLKQGHSA-N -1 0 257.264 3.203 50 30 CGEARM O=C1CCCC([O-])=C1Sc1ccccc1[N+](=O)[O-] ZINC000005071922 170063992 /nfs/dbraw/zinc/06/39/92/170063992.db2.gz BMZAUKPHBWXYIV-UHFFFAOYSA-N -1 0 265.290 3.210 50 30 CGEARM N#CC(C#N)=N[N-]c1ccc(-c2ccccc2)cc1[N+](=O)[O-] ZINC000004750914 534541500 /nfs/dbraw/zinc/54/15/00/534541500.db2.gz IQSDJQNJRGHEJU-UHFFFAOYSA-N -1 0 291.270 3.077 50 30 CGEARM Cc1nc(C([O-])=C(C#N)c2nc3ccccc3o2)cs1 ZINC000049417168 526659551 /nfs/dbraw/zinc/65/95/51/526659551.db2.gz LRKIGIAVHBZFKG-VIFPVBQESA-N -1 0 283.312 3.083 50 30 CGEARM CCOc1ccc(/C=N/c2ccc(C(=O)[O-])cc2)c(O)c1 ZINC000000225309 368318509 /nfs/dbraw/zinc/31/85/09/368318509.db2.gz KREGILQKHNSXRC-LICLKQGHSA-N -1 0 285.299 3.240 50 30 CGEARM CCCCCCCCCC(=O)N[C@H](C(=O)[O-])C(C)C ZINC000002023348 368444445 /nfs/dbraw/zinc/44/44/45/368444445.db2.gz OUCCJWNTVXTJDS-AWEZNQCLSA-N -1 0 271.401 3.353 50 30 CGEARM CN(C)c1ccc(/C=C/C(=O)c2ccccc2C(=O)[O-])cc1 ZINC000012249734 368606586 /nfs/dbraw/zinc/60/65/86/368606586.db2.gz GLXSHICJKZJPRZ-FMIVXFBMSA-N -1 0 295.338 3.347 50 30 CGEARM O=C([O-])C(C(=O)/C=C\c1ccccc1)=C1SCCS1 ZINC000033302003 368962446 /nfs/dbraw/zinc/96/24/46/368962446.db2.gz MCOXZERLWOJVDV-SREVYHEPSA-N -1 0 292.381 3.045 50 30 CGEARM O=CC(N=Nc1ccc(Cl)cc1)=C([O-])c1cccs1 ZINC000100401538 370278211 /nfs/dbraw/zinc/27/82/11/370278211.db2.gz XMIYQXJEXJEDQC-LFIBNONCSA-N -1 0 292.747 3.251 50 30 CGEARM O=C([O-])c1ccc(/C=C2\COc3ccccc3C2=O)cc1 ZINC000005130585 304231919 /nfs/dbraw/zinc/23/19/19/304231919.db2.gz CGMWNDIVXUSEJG-UKTHLTGXSA-N -1 0 280.279 3.044 50 30 CGEARM O=C([O-])c1ccc(NN=Cc2ccc3ccccc3n2)cc1 ZINC000003964406 304245738 /nfs/dbraw/zinc/24/57/38/304245738.db2.gz LFKJFFRDGFXBGZ-WOJGMQOQSA-N -1 0 291.310 3.379 50 30 CGEARM Cc1[nH]c2ccccc2c1C([O-])=C(C#N)C(=O)[C@@H]1C[C@@H]1C ZINC000102125975 397646232 /nfs/dbraw/zinc/64/62/32/397646232.db2.gz OCKRPZFYVMYEKE-ZWKOPEQDSA-N -1 0 280.327 3.024 50 30 CGEARM N#Cc1c(=O)[n-]c2c(c1-c1ccco1)COc1ccccc1-2 ZINC000000159733 303174031 /nfs/dbraw/zinc/17/40/31/303174031.db2.gz GTSPSVVCPHXKLT-UHFFFAOYSA-N -1 0 290.278 3.066 50 30 CGEARM CC[C@H](C)C(=O)[N-]S(=O)(=O)c1ccc(Cl)cc1F ZINC000049135740 523819686 /nfs/dbraw/zinc/81/96/86/523819686.db2.gz PFDICKQLVNCILZ-ZETCQYMHSA-N -1 0 293.747 3.170 50 30 CGEARM Cc1ccccc1/C=C/C(=O)c1ccc(OCC(=O)[O-])cc1 ZINC000008321927 525039765 /nfs/dbraw/zinc/03/97/65/525039765.db2.gz PMCXEPPXHRPVFB-DHZHZOJOSA-N -1 0 296.322 3.355 50 30 CGEARM O=C([O-])C(N=Nc1cccc2cccnc21)c1ccccc1 ZINC000006659260 619276246 /nfs/dbraw/zinc/27/62/46/619276246.db2.gz UPTTUNAKDGMUAT-SILNSSARSA-N -1 0 291.310 3.136 50 30 CGEARM CC1=NOC(=O)/C1=C\c1cc(Cl)cc(Cl)c1[O-] ZINC000252493646 346391556 /nfs/dbraw/zinc/39/15/56/346391556.db2.gz NEZUXSYABOXSOW-BAQGIRSFSA-N -1 0 272.087 3.015 50 30 CGEARM COc1ccc(/N=C/c2cc([N+](=O)[O-])ccc2[O-])cc1 ZINC000000061195 368281012 /nfs/dbraw/zinc/28/10/12/368281012.db2.gz FFIJBDXQAMJUKD-OQLLNIDSSA-N -1 0 272.260 3.060 50 30 CGEARM O=C1c2ccccc2C(=O)C(c2ccc(F)cc2)=C1[O-] ZINC000000290978 368334753 /nfs/dbraw/zinc/33/47/53/368334753.db2.gz AGPOUOXBOMMBII-UHFFFAOYSA-N -1 0 268.243 3.174 50 30 CGEARM Cc1ccsc1C=NNc1ccc(C(=O)[O-])cc1 ZINC000003909698 368524641 /nfs/dbraw/zinc/52/46/41/368524641.db2.gz OFZVMVBCQIDHQW-RIYZIHGNSA-N -1 0 260.318 3.201 50 30 CGEARM Cc1cc(C(=O)[O-])ccc1NC=CC(=O)C(C)(C)C ZINC000004676992 368556170 /nfs/dbraw/zinc/55/61/70/368556170.db2.gz YFWIJMMAUMBYOF-BQYQJAHWSA-N -1 0 261.321 3.234 50 30 CGEARM O=C([O-])CC1=C(c2ccc(Br)cc2)CCC1=O ZINC000005633884 368565051 /nfs/dbraw/zinc/56/50/51/368565051.db2.gz CMKICRQKPIPRJE-UHFFFAOYSA-N -1 0 295.132 3.040 50 30 CGEARM O=C1c2ccc(O)cc2O/C1=C\c1ccc([O-])c(Cl)c1 ZINC000067006292 369709970 /nfs/dbraw/zinc/70/99/70/369709970.db2.gz RBVARNPXGXGQSB-NSIKDUERSA-N -1 0 288.686 3.367 50 30 CGEARM CCc1n[n-]c(=S)n1N=Cc1ccc(Cl)cc1 ZINC000252613911 377641292 /nfs/dbraw/zinc/64/12/92/377641292.db2.gz JEMGJXSEDFMZFE-UHFFFAOYSA-N -1 0 266.757 3.039 50 30 CGEARM C[C@@H]1CCCC(=CNc2ccccc2C(=O)[O-])C1=O ZINC000013751628 296301894 /nfs/dbraw/zinc/30/18/94/296301894.db2.gz LXXQIYRAYSJELL-QLWWJYNRSA-N -1 0 259.305 3.070 50 30 CGEARM CCC[C@H](C)S(=O)(=O)[N-]C(=O)C[C@H](C)c1ccncc1 ZINC000095443351 256881153 /nfs/dbraw/zinc/88/11/53/256881153.db2.gz NKMXFDUEYCDCDP-RYUDHWBXSA-N -1 0 298.408 3.050 50 30 CGEARM CCCS(=O)(=O)[N-]C(=O)CC(C)(C)c1ccccc1 ZINC000096416206 392251431 /nfs/dbraw/zinc/25/14/31/392251431.db2.gz ZCIPCRHNLAFABB-UHFFFAOYSA-N -1 0 283.393 3.051 50 30 CGEARM CC(C)c1n[n-]c(=S)n1N=Cc1ccc(N(C)C)cc1 ZINC000005833444 170145446 /nfs/dbraw/zinc/14/54/46/170145446.db2.gz BEQZGYJSGXGZOL-OQLLNIDSSA-N -1 0 289.408 3.012 50 30 CGEARM Oc1cccc(C=Nn2c(=S)[n-]nc2-c2ccccc2)c1 ZINC000006557721 170213492 /nfs/dbraw/zinc/21/34/92/170213492.db2.gz YTDCANSRQNUQRX-MHWRWJLKSA-N -1 0 296.355 3.195 50 30 CGEARM O=C([O-])c1ccc(NC=CC(=O)c2cccs2)cc1 ZINC000002858930 261290829 /nfs/dbraw/zinc/29/08/29/261290829.db2.gz TYANAVBYAYAHOL-BQYQJAHWSA-N -1 0 273.313 3.255 50 30 CGEARM Cc1cc(C)c(O)c(/N=C/c2cc([N+](=O)[O-])ccc2[O-])c1 ZINC000000300633 301190165 /nfs/dbraw/zinc/19/01/65/301190165.db2.gz RSZAXYCIFBCIAB-LZYBPNLTSA-N -1 0 286.287 3.373 50 30 CGEARM COc1ccccc1/C=C\C(=O)c1cc(F)ccc1[O-] ZINC000097447339 640865378 /nfs/dbraw/zinc/86/53/78/640865378.db2.gz YWEVDLQFIWSIDT-VURMDHGXSA-N -1 0 272.275 3.436 50 30 CGEARM O=C(CCCC1CCCC1)[N-]S(=O)(=O)CC1CC1 ZINC000096442111 230373190 /nfs/dbraw/zinc/37/31/90/230373190.db2.gz VITRENHNYFRWBS-UHFFFAOYSA-N -1 0 273.398 3.043 50 30 CGEARM N#Cc1c(=O)[n-]sc1Nc1ccccc1Cl ZINC000015924358 368704671 /nfs/dbraw/zinc/70/46/71/368704671.db2.gz DDSXGKISGSWSIE-UHFFFAOYSA-N -1 0 251.698 3.117 50 30 CGEARM O=C([O-])c1ccccc1C=NNc1ccc2ccccc2n1 ZINC000058144743 369555494 /nfs/dbraw/zinc/55/54/94/369555494.db2.gz MCAJXYDDRYYUDN-WOJGMQOQSA-N -1 0 291.310 3.379 50 30 CGEARM CC(C)C[C@@H](NC(=O)c1ccccc1Cl)C(=O)[O-] ZINC000082068128 369998332 /nfs/dbraw/zinc/99/83/32/369998332.db2.gz OBOAWEJPTDTTMB-LLVKDONJSA-N -1 0 269.728 3.144 50 30 CGEARM Cc1ncoc1C([O-])=C(C#N)c1nc(C(C)C)cs1 ZINC000095468021 370198629 /nfs/dbraw/zinc/19/86/29/370198629.db2.gz JGKGJHPFJKDQFY-VIFPVBQESA-N -1 0 275.333 3.053 50 30 CGEARM O=C([O-])c1ccc(/C=C2\CCc3cc(O)ccc3C2=O)cc1 ZINC000060340077 304231937 /nfs/dbraw/zinc/23/19/37/304231937.db2.gz JYEVEXXVIFZAQE-NTEUORMPSA-N -1 0 294.306 3.303 50 30 CGEARM Cc1[n-]n(-c2ccccc2)c(=O)c1N=Nc1ccccc1C ZINC000005730779 391925137 /nfs/dbraw/zinc/92/51/37/391925137.db2.gz MMGLTPWYIIAXAZ-MNDPQUGUSA-N -1 0 292.342 3.186 50 30 CGEARM CCc1ccc(C([O-])=C(C#N)C(=O)NC2CCCCC2)cc1 ZINC000103503878 397649201 /nfs/dbraw/zinc/64/92/01/397649201.db2.gz DOPWSLWSDZDUNW-INIZCTEOSA-N -1 0 298.386 3.020 50 30 CGEARM O=C([O-])c1ccccc1NC1=C(Cl)C(=O)CCC1 ZINC000005224342 170077350 /nfs/dbraw/zinc/07/73/50/170077350.db2.gz BCYBETOJGFRLIU-UHFFFAOYSA-N -1 0 265.696 3.000 50 30 CGEARM C=CCn1c([C@@H](CC(C)C)C[C@H](C)O)n[nH]c1=S ZINC000005817343 170142804 /nfs/dbraw/zinc/14/28/04/170142804.db2.gz LEGLSVUVSHFHNC-QWRGUYRKSA-N -1 0 269.414 3.027 50 30 CGEARM O=C([O-])c1ccc(/C=C/C(=O)c2cccs2)cc1 ZINC000007636263 170294457 /nfs/dbraw/zinc/29/44/57/170294457.db2.gz CPQNUADZNDUZRB-VMPITWQZSA-N -1 0 258.298 3.342 50 30 CGEARM O=C([O-])c1ccc(C(=O)/C=C/c2ccc(F)cc2)cc1 ZINC000040447886 174265202 /nfs/dbraw/zinc/26/52/02/174265202.db2.gz MJYKFNQWEFCUBJ-XCVCLJGOSA-N -1 0 270.259 3.420 50 30 CGEARM C=CCOc1ccc(COc2ccc(CC(=O)[O-])cc2)cc1 ZINC000043190906 174982842 /nfs/dbraw/zinc/98/28/42/174982842.db2.gz MQMBQWSXTPGZPU-UHFFFAOYSA-N -1 0 298.338 3.458 50 30 CGEARM O=c1oc2ccccc2c([O-])c1/C=N/c1ccccc1 ZINC000013398708 304819754 /nfs/dbraw/zinc/81/97/54/304819754.db2.gz DMOOPGGQWWPLSI-LICLKQGHSA-N -1 0 265.268 3.249 50 30 CGEARM O=C([O-])/C=C/C(=O)c1ccc(O)c(C2CCCCC2)c1 ZINC000071772896 345404872 /nfs/dbraw/zinc/40/48/72/345404872.db2.gz IOGLXNWYMAHYAG-CMDGGOBGSA-N -1 0 274.316 3.263 50 30 CGEARM CCCCCCCCCC(=O)N[C@@H](C(=O)[O-])C(C)C ZINC000002023351 368444779 /nfs/dbraw/zinc/44/47/79/368444779.db2.gz OUCCJWNTVXTJDS-CQSZACIVSA-N -1 0 271.401 3.353 50 30 CGEARM N#Cc1ccc(OCc2ccc(C(=O)[O-])cc2)c(Cl)c1 ZINC000002890849 368484552 /nfs/dbraw/zinc/48/45/52/368484552.db2.gz HFLWYTILEILBDN-UHFFFAOYSA-N -1 0 287.702 3.489 50 30 CGEARM COc1ccccc1/C=C1\Oc2cc(O)cc(C)c2C1=O ZINC000006755479 368568961 /nfs/dbraw/zinc/56/89/61/368568961.db2.gz NKUASJVKMGJTGL-NVNXTCNLSA-N -1 0 282.295 3.325 50 30 biogenic CGEARM O=C1c2ccccc2C(=O)C(c2ccccc2F)=C1[O-] ZINC000005687455 368564790 /nfs/dbraw/zinc/56/47/90/368564790.db2.gz XBAWNIHNOMTKBG-UHFFFAOYSA-N -1 0 268.243 3.174 50 30 CGEARM Cc1cc(C(=O)Nc2cc(C#N)ccc2[O-])c(C)n1C1CC1 ZINC000095443676 370193889 /nfs/dbraw/zinc/19/38/89/370193889.db2.gz YAVCQGNGTZNYDN-UHFFFAOYSA-N -1 0 295.342 3.269 50 30 CGEARM CCCCCCCC[S@@](=O)CCCCC(=O)[O-] ZINC000100246022 370274975 /nfs/dbraw/zinc/27/49/75/370274975.db2.gz CLOFVXGPZXCKLU-KRWDZBQOSA-N -1 0 262.415 3.351 50 30 CGEARM CC1=C(C#N)C(=O)[N-]C(=O)C1=NNc1cccc(Cl)c1 ZINC000100984989 370285833 /nfs/dbraw/zinc/28/58/33/370285833.db2.gz JIWITMVGQRRACV-ISLYRVAYSA-N -1 0 288.694 3.329 50 30 CGEARM Cc1ccc(O)c(C(=O)C/C(=N/[O-])C(F)(F)C(F)F)c1 ZINC000004811467 170021331 /nfs/dbraw/zinc/02/13/31/170021331.db2.gz JEZDXZZLRHFUPT-YVLHZVERSA-N -1 0 293.216 3.004 50 30 CGEARM O=C([O-])c1ccccc1NN=Cc1ccnc2ccccc12 ZINC000033746082 171819864 /nfs/dbraw/zinc/81/98/64/171819864.db2.gz NAYLNSUNMCXVMP-ODLFYWEKSA-N -1 0 291.310 3.379 50 30 CGEARM O=C([O-])CC1=C(c2ccc(-c3cccnc3)cc2)CCC1=O ZINC000534630533 328331019 /nfs/dbraw/zinc/33/10/19/328331019.db2.gz KGMNBJKIQLTBQT-UHFFFAOYSA-N -1 0 293.322 3.340 50 30 CGEARM N#CC(=C([O-])c1ccncc1)c1nc2ccccc2s1 ZINC000000041635 344854360 /nfs/dbraw/zinc/85/43/60/344854360.db2.gz DTSOWZXTTPXNFG-NSHDSACASA-N -1 0 279.324 3.181 50 30 CGEARM O=C([N-]C1CCCCC1)C(F)(F)C(F)(F)C(F)(F)F ZINC000001823773 368438367 /nfs/dbraw/zinc/43/83/67/368438367.db2.gz MWKPDUBQHYIABV-UHFFFAOYSA-N -1 0 295.198 3.268 50 30 CGEARM C=CCn1c(=S)[nH]nc1[C@H](C)Oc1ccccc1 ZINC000002526663 368460517 /nfs/dbraw/zinc/46/05/17/368460517.db2.gz OHROLIMVKIAXAR-JTQLQIEISA-N -1 0 261.350 3.267 50 30 CGEARM Cc1cc([O-])c(C(=O)/C=C/c2ccc(Cl)cc2)c(=O)o1 ZINC000013122774 368643553 /nfs/dbraw/zinc/64/35/53/368643553.db2.gz KZPVHMSQVYMQIX-QPJJXVBHSA-N -1 0 290.702 3.203 50 30 CGEARM N#CCSc1sc2c([n-]cnc2=O)c1-c1ccccc1 ZINC000013395297 368653351 /nfs/dbraw/zinc/65/33/51/368653351.db2.gz ZNYPUZYCLLSJLT-UHFFFAOYSA-N -1 0 299.380 3.267 50 30 CGEARM COc1ccccc1/N=C/c1cccc([N+](=O)[O-])c1[O-] ZINC000027474009 368871611 /nfs/dbraw/zinc/87/16/11/368871611.db2.gz RATRPKCLBWICJP-OQLLNIDSSA-N -1 0 272.260 3.060 50 30 CGEARM O=C([O-])CC/C(=N\O)c1ccc(-c2ccccc2)cc1 ZINC000031262189 368912686 /nfs/dbraw/zinc/91/26/86/368912686.db2.gz JWHYERJUDQCVGA-BMRADRMJSA-N -1 0 269.300 3.397 50 30 CGEARM COc1cccc(/C=C/C(=O)c2c([O-])cccc2OC)c1 ZINC000048057069 369335648 /nfs/dbraw/zinc/33/56/48/369335648.db2.gz UBCKGGLFYNMGCN-MDZDMXLPSA-N -1 0 284.311 3.306 50 30 CGEARM Cc1csc(C(C#N)=C([O-])c2c(F)cccc2F)n1 ZINC000057993202 369552095 /nfs/dbraw/zinc/55/20/95/369552095.db2.gz WAQIFKXFFFZKJC-QMMMGPOBSA-N -1 0 278.283 3.220 50 30 CGEARM CCn1nc(C)c(C(=O)/C=C/c2ccc(C(=O)[O-])cc2)c1C ZINC000065722670 369685063 /nfs/dbraw/zinc/68/50/63/369685063.db2.gz LWBBKZFPTXTIHO-JXMROGBWSA-N -1 0 298.342 3.114 50 30 CGEARM C=CCc1c(C)nc2c(-c3ccccc3)c[n-]n2c1=O ZINC000101030244 370286164 /nfs/dbraw/zinc/28/61/64/370286164.db2.gz FNPOMRTWLULRPB-UHFFFAOYSA-N -1 0 265.316 3.139 50 30 CGEARM CC(=O)Nc1ccc(/C=N/c2ccccc2C(=O)[O-])cc1 ZINC000002141251 169776132 /nfs/dbraw/zinc/77/61/32/169776132.db2.gz XYBYGKBBTCVGLY-LICLKQGHSA-N -1 0 282.299 3.094 50 30 CGEARM N#Cc1cccc([N-]S(=O)(=O)c2ccccc2Cl)c1 ZINC000005126946 170068851 /nfs/dbraw/zinc/06/88/51/170068851.db2.gz UIWGJGOGPKDJTC-UHFFFAOYSA-N -1 0 292.747 3.012 50 30 CGEARM N#CC(=C([O-])c1ccco1)c1ccc(C(F)(F)F)cn1 ZINC000040515558 174306436 /nfs/dbraw/zinc/30/64/36/174306436.db2.gz UGTBBHMJEKFSIK-VIFPVBQESA-N -1 0 280.205 3.183 50 30 CGEARM O=C([N-]S(=O)(=O)Cc1ccccc1)C1CCCCC1 ZINC000048519350 416454401 /nfs/dbraw/zinc/45/44/01/416454401.db2.gz HFRYRUSVFCDRQG-UHFFFAOYSA-N -1 0 281.377 3.053 50 30 CGEARM CCC(CC)S(=O)(=O)[N-]C(=O)CCc1ccccc1 ZINC000073837480 521598364 /nfs/dbraw/zinc/59/83/64/521598364.db2.gz ZGBWPLOVUONJSR-UHFFFAOYSA-N -1 0 283.393 3.094 50 30 CGEARM C[C@H](Cc1cccc(Cl)c1)C(=O)NCCCC(=O)[O-] ZINC000328596178 524708757 /nfs/dbraw/zinc/70/87/57/524708757.db2.gz VYAHWHYOPALJAE-SNVBAGLBSA-N -1 0 283.755 3.340 50 30 CGEARM Cc1cc(C(=O)/C=C/c2cccc(C(=O)[O-])c2)ccc1O ZINC000113709200 638264914 /nfs/dbraw/zinc/26/49/14/638264914.db2.gz AOOXIQSIZLEEQQ-FNORWQNLSA-N -1 0 282.295 3.295 50 30 CGEARM CC(=NNc1ccc(C(=O)[O-])cc1)c1ccc(C#N)cc1 ZINC000254486495 640911975 /nfs/dbraw/zinc/91/19/75/640911975.db2.gz DHYUUYWRXCDRCV-UHFFFAOYSA-N -1 0 279.299 3.093 50 30 CGEARM CC(=O)OC(C(=O)c1ccccc1)=C([O-])c1ccccc1 ZINC000096835771 185115253 /nfs/dbraw/zinc/11/52/53/185115253.db2.gz VUWXOYYSPQHBIN-BMRADRMJSA-N -1 0 282.295 3.359 50 30 CGEARM COc1cccc(/N=C/c2cc([N+](=O)[O-])ccc2[O-])c1 ZINC000000060301 368280664 /nfs/dbraw/zinc/28/06/64/368280664.db2.gz QYRWFXBOPQEMCB-OQLLNIDSSA-N -1 0 272.260 3.060 50 30 CGEARM CC(=O)c1cccc(N=Cc2ccc([O-])c([N+](=O)[O-])c2)c1 ZINC000000351145 368345971 /nfs/dbraw/zinc/34/59/71/368345971.db2.gz ZZQHOMVRWVHUDH-CXUHLZMHSA-N -1 0 284.271 3.254 50 30 CGEARM C#C[C@@](C)(CC)OC([O-])=NC(=O)c1c(F)cccc1Cl ZINC000002161446 368447750 /nfs/dbraw/zinc/44/77/50/368447750.db2.gz XPGREMAKFZMOLC-AWEZNQCLSA-N -1 0 297.713 3.147 50 30 CGEARM COc1ccc(/C=C/C(=O)c2ccc(O)cc2[O-])cc1 ZINC000003897053 368523224 /nfs/dbraw/zinc/52/32/24/368523224.db2.gz ADRQFDIWPRFKSP-RUDMXATFSA-N -1 0 270.284 3.003 50 30 in-vitro CGEARM O=C([O-])[C@@H](C[C@@H](S)c1ccccc1)C(F)(F)F ZINC000016159183 368708051 /nfs/dbraw/zinc/70/80/51/368708051.db2.gz MLQCOPQFYBPBMA-RKDXNWHRSA-N -1 0 264.268 3.311 50 30 CGEARM CC(C)COC(=O)N=c1[n-]nc(-c2ccco2)s1 ZINC000016955679 368723937 /nfs/dbraw/zinc/72/39/37/368723937.db2.gz RXHOVOKEYQIJPR-UHFFFAOYSA-N -1 0 267.310 3.016 50 30 CGEARM [O-]c1c(Cl)cc(Cl)cc1/C=N/c1cnccn1 ZINC000103541609 370331693 /nfs/dbraw/zinc/33/16/93/370331693.db2.gz COEDOBLLULMMFO-FZSIALSZSA-N -1 0 268.103 3.240 50 30 CGEARM Cc1ccc(C=CC([O-])=C2C(=O)c3ccccc3C2=O)cc1 ZINC000104042269 370336283 /nfs/dbraw/zinc/33/62/83/370336283.db2.gz MGQUOUKEPYHCFG-KHPPLWFESA-N -1 0 290.318 3.273 50 30 CGEARM Cc1csc(C(=N[O-])c2nc3ccccc3s2)n1 ZINC000252614225 377643210 /nfs/dbraw/zinc/64/32/10/377643210.db2.gz JHGJTNZMABYPJI-UHFFFAOYSA-N -1 0 275.358 3.288 50 30 CGEARM O=C(/C=C\c1csc([N+](=O)[O-])c1)c1ccc([O-])cc1F ZINC000104072799 397649500 /nfs/dbraw/zinc/64/95/00/397649500.db2.gz CIDSFFUHCSFOTM-RJRFIUFISA-N -1 0 293.275 3.397 50 30 CGEARM COc1ccc(C(=O)/C=C/c2ccccc2)c([O-])c1 ZINC000004104687 169931728 /nfs/dbraw/zinc/93/17/28/169931728.db2.gz GUNGQVJAKLIYDG-JXMROGBWSA-N -1 0 254.285 3.297 50 30 biogenic,in-vitro CGEARM N#Cc1c(=O)[n-]c(N2CCCCCC2)nc1-c1ccccc1 ZINC000008584500 170342394 /nfs/dbraw/zinc/34/23/94/170342394.db2.gz OEWDJSAXCIUTRE-UHFFFAOYSA-N -1 0 294.358 3.101 50 30 aggregator CGEARM CN(C)c1ccc(/C=C\C(=O)c2ccccc2[O-])cc1 ZINC000008616560 170342891 /nfs/dbraw/zinc/34/28/91/170342891.db2.gz NSBRMLGDDBWATL-XFXZXTDPSA-N -1 0 267.328 3.354 50 30 CGEARM CC[C@H](CC(=O)[N-]S(=O)(=O)C(C)C)c1ccccc1 ZINC000078442607 177341941 /nfs/dbraw/zinc/34/19/41/177341941.db2.gz QLZUGMRKWIDFLT-GFCCVEGCSA-N -1 0 283.393 3.265 50 30 CGEARM CCN(CCC#N)C(=O)c1c([O-])cc(Cl)cc1Cl ZINC000095979018 185052639 /nfs/dbraw/zinc/05/26/39/185052639.db2.gz CYDPMSAPQHZPLC-UHFFFAOYSA-N -1 0 287.146 3.075 50 30 CGEARM N#Cc1cnc(=NOCc2ccc(Cl)cc2Cl)[n-]c1 ZINC000001396401 368410325 /nfs/dbraw/zinc/41/03/25/368410325.db2.gz XEGRCTNDBJHVFY-UHFFFAOYSA-N -1 0 295.129 3.199 50 30 CGEARM C=CCOc1ccc(C(=O)c2ccccc2)c([O-])c1 ZINC000001841166 368439028 /nfs/dbraw/zinc/43/90/28/368439028.db2.gz GVZIBGFELWPEOC-UHFFFAOYSA-N -1 0 254.285 3.188 50 30 CGEARM C=CCSc1ccc(Br)cc1C(=O)[O-] ZINC000002584155 368467921 /nfs/dbraw/zinc/46/79/21/368467921.db2.gz QKCADNXMBVEPGO-UHFFFAOYSA-N -1 0 273.151 3.425 50 30 CGEARM C=C(C)C(=O)NCCCCCCCCCCC(=O)[O-] ZINC000003884158 368522417 /nfs/dbraw/zinc/52/24/17/368522417.db2.gz YWRMFVZWFSDHFF-UHFFFAOYSA-N -1 0 269.385 3.274 50 30 CGEARM CCCCc1[nH]c(=O)c(C#N)c2c1CSC(C)(C)C2 ZINC000008681735 368573839 /nfs/dbraw/zinc/57/38/39/368573839.db2.gz BVNPGFWERSPEDX-UHFFFAOYSA-N -1 0 276.405 3.157 50 30 CGEARM O=C(/C=N/[O-])Nc1ccc2sc3ccccc3c2c1 ZINC000013118517 368643602 /nfs/dbraw/zinc/64/36/02/368643602.db2.gz LVNLTLKEXZTLQO-OVCLIPMQSA-N -1 0 270.313 3.453 50 30 CGEARM Cc1ncoc1C([O-])=C(C#N)c1nc2ccccc2s1 ZINC000095467975 370198337 /nfs/dbraw/zinc/19/83/37/370198337.db2.gz VAOWRYOQMMZEHA-VIFPVBQESA-N -1 0 283.312 3.083 50 30 CGEARM O=[N+]([O-])c1cccc(/C(=N\[O-])c2cc(Cl)ccc2O)c1 ZINC000170626175 372645187 /nfs/dbraw/zinc/64/51/87/372645187.db2.gz YEJOPSNQORLBNN-FYWRMAATSA-N -1 0 292.678 3.180 50 30 CGEARM N#CC(C(=O)C1CCCCC1)=C([O-])c1cccs1 ZINC000103259739 397648535 /nfs/dbraw/zinc/64/85/35/397648535.db2.gz WVTIMUPKSPECTP-LLVKDONJSA-N -1 0 261.346 3.220 50 30 CGEARM Cc1ccc(C(=O)C=CNc2ccc(C(=O)[O-])c(O)c2)cc1 ZINC000004676012 169996876 /nfs/dbraw/zinc/99/68/76/169996876.db2.gz JIRYSXJRJLZZGD-CMDGGOBGSA-N -1 0 297.310 3.207 50 30 CGEARM Cc1cc(/C=N/O)c(C)n1-c1sc(C)c(C)c1C(=O)[O-] ZINC000004739644 170008392 /nfs/dbraw/zinc/00/83/92/170008392.db2.gz SGCLRBCTIQYAMK-GIDUJCDVSA-N -1 0 292.360 3.279 50 30 CGEARM CC(=O)/C(=N\[O-])C(=O)NC1CCCCCCCCCCC1 ZINC000005377926 170091154 /nfs/dbraw/zinc/09/11/54/170091154.db2.gz VDTGSWWLLUSYIR-OBGWFSINSA-N -1 0 296.411 3.195 50 30 CGEARM COc1ccc(/C=C/C(=O)c2ccc(C(=O)[O-])cc2)cc1 ZINC000040447884 174265195 /nfs/dbraw/zinc/26/51/95/174265195.db2.gz JXLLNHLUHMJAKK-NYYWCZLTSA-N -1 0 282.295 3.290 50 30 CGEARM N#Cc1cccc(/C=C\C(=O)c2ccc(CC(=O)[O-])cc2)c1 ZINC000044459784 175177144 /nfs/dbraw/zinc/17/71/44/175177144.db2.gz HHQWQVSRPZDDDU-TWGQIWQCSA-N -1 0 291.306 3.081 50 30 CGEARM O=c1oc2ccccc2c([O-])c1/C=N/c1cccc(F)c1 ZINC000016524236 304819744 /nfs/dbraw/zinc/81/97/44/304819744.db2.gz DQJWYZNAFJDPKO-GIJQJNRQSA-N -1 0 283.258 3.388 50 30 CGEARM COc1cc(C=CC(=O)C=C([O-])c2ccccc2)ccc1O ZINC000033799539 521924946 /nfs/dbraw/zinc/92/49/46/521924946.db2.gz LRYKCNRJNJXIFZ-VQHVLOKHSA-N -1 0 296.322 3.256 50 30 CGEARM CCC(CC)S(=O)(=O)[N-]C(=O)C1(c2ccccc2)CC1 ZINC000073838442 345451905 /nfs/dbraw/zinc/45/19/05/345451905.db2.gz AZCBFOUQGBFOIQ-UHFFFAOYSA-N -1 0 295.404 3.193 50 30 CGEARM Cc1ccc(C(=O)C=CNc2ccc(C(=O)[O-])cc2)o1 ZINC000000468093 368373323 /nfs/dbraw/zinc/37/33/23/368373323.db2.gz ZPXXEWPOEWKBBG-CMDGGOBGSA-N -1 0 271.272 3.095 50 30 CGEARM C=CCn1c(CCC(=O)[O-])ccc1-c1cccs1 ZINC000000469856 368374206 /nfs/dbraw/zinc/37/42/06/368374206.db2.gz DLUZNLCLHVUOAF-UHFFFAOYSA-N -1 0 261.346 3.420 50 30 CGEARM N#Cc1ccccc1NC(=O)c1c[n-]c2ccccc2c1=O ZINC000013727026 368663115 /nfs/dbraw/zinc/66/31/15/368663115.db2.gz AOCROTAFUJQETC-UHFFFAOYSA-N -1 0 289.294 3.064 50 30 CGEARM O=C([O-])C(C(=O)/C=C\c1ccccc1)=C1SCS1 ZINC000033528130 368966597 /nfs/dbraw/zinc/96/65/97/368966597.db2.gz FARDYZVKTMGOBQ-SREVYHEPSA-N -1 0 278.354 3.003 50 30 CGEARM O=C([O-])c1cccc(NC2=CC(=O)C(=O)c3ccccc32)c1 ZINC000110141458 542001204 /nfs/dbraw/zinc/00/12/04/542001204.db2.gz SGRTZAXJBZMBSU-JXAWBTAJSA-N -1 0 293.278 3.144 50 30 CGEARM C[C@@](C#N)(CCC(=O)[O-])SC(=S)c1ccccc1 ZINC000021298569 171300654 /nfs/dbraw/zinc/30/06/54/171300654.db2.gz YNKQCPNHMVAWHN-ZDUSSCGKSA-N -1 0 279.386 3.242 50 30 in-vitro CGEARM N#C[C@@H](Nc1ccc(C(=O)[O-])cc1)c1ccccc1 ZINC000035287394 172105105 /nfs/dbraw/zinc/10/51/05/172105105.db2.gz VCPZKKYPOBDPMR-CQSZACIVSA-N -1 0 252.273 3.062 50 30 CGEARM COc1cccc(C(C)=NNc2ccc(C(=O)[O-])cc2)c1 ZINC000254410725 619397165 /nfs/dbraw/zinc/39/71/65/619397165.db2.gz GMPFYTXSMLAFDL-UHFFFAOYSA-N -1 0 284.315 3.230 50 30 CGEARM C[C@H](C(=O)[N-]S(=O)(=O)CC1CCCC1)c1ccccc1 ZINC000097098215 345907234 /nfs/dbraw/zinc/90/72/34/345907234.db2.gz UZXLUTJRMCLKSJ-LBPRGKRZSA-N -1 0 295.404 3.267 50 30 CGEARM C[C@H](Oc1ccc(Cl)cc1)c1ccc(C#N)c(=O)[n-]1 ZINC000004024515 368527383 /nfs/dbraw/zinc/52/73/83/368527383.db2.gz DDXQMZWLRNLGEA-VIFPVBQESA-N -1 0 274.707 3.040 50 30 CGEARM COc1ccc(C2=C([O-])C(c3ccc(OC)cc3)C2=O)cc1 ZINC000096190118 370206758 /nfs/dbraw/zinc/20/67/58/370206758.db2.gz IYHNRHFFUKXAGJ-HNNXBMFYSA-N -1 0 296.322 3.339 50 30 CGEARM COc1ccc(C(=O)C=CNc2ccc(C(=O)[O-])cc2)cc1 ZINC000100244973 370274959 /nfs/dbraw/zinc/27/49/59/370274959.db2.gz XAQKDTJYCHXCOV-ZHACJKMWSA-N -1 0 297.310 3.202 50 30 CGEARM Cc1ccccc1NC=CC([O-])=C1C(=O)CC(C)(C)CC1=O ZINC000100668770 370281770 /nfs/dbraw/zinc/28/17/70/370281770.db2.gz GBTYJZQHRQVOIW-CMDGGOBGSA-N -1 0 299.370 3.064 50 30 CGEARM CCCCCCCCN(/C=C\C(=O)OC)C(=O)[O-] ZINC000221997224 376227596 /nfs/dbraw/zinc/22/75/96/376227596.db2.gz HJWZELSHDCMLCL-LUAWRHEFSA-N -1 0 257.330 3.014 50 30 CGEARM CC1=Nc2ccccc2C1=[NH+][N-]c1ccccc1C(=O)[O-] ZINC000252444352 377621645 /nfs/dbraw/zinc/62/16/45/377621645.db2.gz IHHIEJRCFVYQSI-UHFFFAOYSA-N -1 0 279.299 3.307 50 30 CGEARM Cc1c(C#N)c(=O)[n-]nc1C=Cc1ccc2ccccc2c1 ZINC000096305195 392247945 /nfs/dbraw/zinc/24/79/45/392247945.db2.gz YSFNUMCRLZHDJR-CLFYSBASSA-N -1 0 287.322 3.274 50 30 CGEARM O=C([N-]S(=O)(=O)c1cccs1)C1=CCCCCC1 ZINC000097163996 392262445 /nfs/dbraw/zinc/26/24/45/392262445.db2.gz FLHVFSGSKLDSNB-UHFFFAOYSA-N -1 0 285.390 3.284 50 30 CGEARM O=C([O-])c1ccc(/C=C/C(=O)c2ccc3c(c2)OCO3)cc1 ZINC000006341013 170194034 /nfs/dbraw/zinc/19/40/34/170194034.db2.gz QSUBTJLDHQGITP-XVNBXDOJSA-N -1 0 296.278 3.010 50 30 CGEARM N#CC(=C([O-])C(=O)Nc1ccccc1)c1ccccc1Cl ZINC000006529850 170210828 /nfs/dbraw/zinc/21/08/28/170210828.db2.gz UMKMXGFZLMDBER-CYBMUJFWSA-N -1 0 298.729 3.155 50 30 CGEARM Cc1csc(C(C#N)=C([O-])c2scnc2Cl)n1 ZINC000048308850 416446189 /nfs/dbraw/zinc/44/61/89/416446189.db2.gz AQTJSJNQYVCYPG-LURJTMIESA-N -1 0 283.765 3.052 50 30 CGEARM CCOC(=O)c1oc2ccc(/C=N/[O-])c(Cl)c2c1C ZINC000017903232 276304905 /nfs/dbraw/zinc/30/49/05/276304905.db2.gz UGYRFBUDURQYLG-GIDUJCDVSA-N -1 0 281.695 3.379 50 30 CGEARM C=CCn1c(CCC(=O)[O-])ccc1-c1ccccc1 ZINC000000470754 277893404 /nfs/dbraw/zinc/89/34/04/277893404.db2.gz OAUVLDKVNVYBAI-UHFFFAOYSA-N -1 0 255.317 3.358 50 30 CGEARM Cc1cccc2c1NC(=O)C2=NNc1ccc(C(=O)[O-])cc1 ZINC000013351074 302059191 /nfs/dbraw/zinc/05/91/91/302059191.db2.gz PEMPGAOKFIOFSC-UHFFFAOYSA-N -1 0 295.298 3.111 50 30 CGEARM CC(C)C[C@H](C)S(=O)(=O)[N-]C(=O)[C@H]1Cc2ccccc21 ZINC000095404990 519327269 /nfs/dbraw/zinc/32/72/69/519327269.db2.gz PALBVTSSKBDKRS-FZMZJTMJSA-N -1 0 295.404 3.047 50 30 CGEARM O=C(/C=C/c1ccc2c(c1)OCCO2)c1ccccc1[O-] ZINC000004070528 230368242 /nfs/dbraw/zinc/36/82/42/230368242.db2.gz YHHQYEGIPUJTNX-FNORWQNLSA-N -1 0 282.295 3.060 50 30 biogenic CGEARM C=CCc1c([O-])c(Cl)cc2c(C)cc(=O)oc21 ZINC000000366860 368350303 /nfs/dbraw/zinc/35/03/03/368350303.db2.gz JOBCUSHKUBSMDR-UHFFFAOYSA-N -1 0 250.681 3.189 50 30 CGEARM C=C(Br)CCc1ccccc1C(=O)[O-] ZINC000002579555 368466199 /nfs/dbraw/zinc/46/61/99/368466199.db2.gz COOTWVPLNFAMEG-UHFFFAOYSA-N -1 0 255.111 3.226 50 30 CGEARM N#Cc1c(=O)[n-]sc1Nc1ccc(Cl)cc1 ZINC000015924360 368704551 /nfs/dbraw/zinc/70/45/51/368704551.db2.gz FTFJWXKUFGYKLO-UHFFFAOYSA-N -1 0 251.698 3.117 50 30 CGEARM CCCCCOc1ccc(-c2ccc(C#N)c(=O)[n-]2)cc1 ZINC000013897229 368670198 /nfs/dbraw/zinc/67/01/98/368670198.db2.gz BRPCJSWWHLILGP-UHFFFAOYSA-N -1 0 282.343 3.483 50 30 CGEARM CCCCCCCCc1n[nH]c(S[C@@H](C)C(=O)[O-])n1 ZINC000017357255 368732193 /nfs/dbraw/zinc/73/21/93/368732193.db2.gz OTTGZMFFWIHQPC-JTQLQIEISA-N -1 0 285.413 3.273 50 30 CGEARM Cc1ccc(S(=O)(=O)[N-]C(=O)[C@@H]2CC=CCC2)c(C)c1 ZINC000046930117 369300331 /nfs/dbraw/zinc/30/03/31/369300331.db2.gz LNCBJZQSXCNNJR-CYBMUJFWSA-N -1 0 293.388 3.305 50 30 CGEARM Cc1ccc(OC/C(=N\[O-])C(C)(C)C)c([N+](=O)[O-])c1 ZINC000100110632 370271414 /nfs/dbraw/zinc/27/14/14/370271414.db2.gz GSIBZFFIFIPFKH-WYMLVPIESA-N -1 0 266.297 3.158 50 30 CGEARM COc1ccccc1/C=N/c1ccc([N+](=O)[O-])cc1[O-] ZINC000100290901 370276078 /nfs/dbraw/zinc/27/60/78/370276078.db2.gz QEOMDLOKDIILGD-OQLLNIDSSA-N -1 0 272.260 3.060 50 30 CGEARM CCCCCCCCCC(=O)N1CCC[C@@H]1C(=O)[O-] ZINC000002023358 391913290 /nfs/dbraw/zinc/91/32/90/391913290.db2.gz XJCKRPACPPFSJT-CYBMUJFWSA-N -1 0 269.385 3.203 50 30 CGEARM CC(C)COC(=O)N=c1[n-]nc(-c2ccccc2)s1 ZINC000050011947 392060809 /nfs/dbraw/zinc/06/08/09/392060809.db2.gz MLYYBAIPSNQZFS-UHFFFAOYSA-N -1 0 277.349 3.423 50 30 CGEARM [O-]/N=C/c1cccc(OCc2cnc(Cl)s2)c1 ZINC000005750019 170136574 /nfs/dbraw/zinc/13/65/74/170136574.db2.gz ZXOGENNHLASRMW-LHHJGKSTSA-N -1 0 268.725 3.184 50 30 CGEARM N#Cc1ccc(OCCSc2ccccc2C(=O)[O-])cc1 ZINC000008848135 170357419 /nfs/dbraw/zinc/35/74/19/170357419.db2.gz QDCFHDZHMATWQC-UHFFFAOYSA-N -1 0 299.351 3.428 50 30 CGEARM CC(C)c1cc(C(=O)[O-])n2c3ccccc3nc2c1C#N ZINC000036627031 280583816 /nfs/dbraw/zinc/58/38/16/280583816.db2.gz HPEZVVUECVTAMH-UHFFFAOYSA-N -1 0 279.299 3.181 50 30 CGEARM Cc1nc(-c2ccc(C(C)(C)C#N)cc2)c(Cl)c(=O)[n-]1 ZINC000215045072 293155342 /nfs/dbraw/zinc/15/53/42/293155342.db2.gz HGGAOAJCHGUUJB-UHFFFAOYSA-N -1 0 287.750 3.200 50 30 CGEARM Cc1ccccc1/N=C/c1cccc([N+](=O)[O-])c1[O-] ZINC000000246135 302077274 /nfs/dbraw/zinc/07/72/74/302077274.db2.gz REEMAXGGMMEGEI-OQLLNIDSSA-N -1 0 256.261 3.359 50 30 CGEARM C=CCSc1nc(-c2ccc(OC)cc2)c(C#N)c(=O)[n-]1 ZINC000002751192 368475291 /nfs/dbraw/zinc/47/52/91/368475291.db2.gz FLZOUNMBOBAZLN-UHFFFAOYSA-N -1 0 299.355 3.008 50 30 CGEARM O=C([O-])c1ccc(NN=Cc2c[nH]c3ccccc23)cc1 ZINC000003909720 368524864 /nfs/dbraw/zinc/52/48/64/368524864.db2.gz DAXYZVVAVPRWNS-VCHYOVAHSA-N -1 0 279.299 3.312 50 30 CGEARM O=C(/C=C/c1ccccn1)c1cccc(Cl)c1[O-] ZINC000004245990 368538387 /nfs/dbraw/zinc/53/83/87/368538387.db2.gz KJPBVCHLOKEQHE-BQYQJAHWSA-N -1 0 259.692 3.337 50 30 CGEARM CCCCCS(=O)(=O)[N-]C(=O)[C@@H](C)c1ccsc1 ZINC000095399607 370182753 /nfs/dbraw/zinc/18/27/53/370182753.db2.gz CUOHFPIHXNHXTH-JTQLQIEISA-N -1 0 289.422 3.328 50 30 CGEARM Cc1nc(C)c(C(=O)/C=C\c2ccc(C(=O)[O-])cc2)s1 ZINC000097053755 370220676 /nfs/dbraw/zinc/22/06/76/370220676.db2.gz FCAWJEJZUXEFQU-YVMONPNESA-N -1 0 287.340 3.354 50 30 CGEARM COc1ccc(/C=N/c2cc([N+](=O)[O-])ccc2[O-])cc1 ZINC000095896283 370200833 /nfs/dbraw/zinc/20/08/33/370200833.db2.gz HFYHMNDCZZTTCP-OQLLNIDSSA-N -1 0 272.260 3.060 50 30 CGEARM Cc1ccsc1C([O-])=C(C#N)c1ccc(F)cn1 ZINC000080417245 541923658 /nfs/dbraw/zinc/92/36/58/541923658.db2.gz JSSUMPZUWDJXCI-JTQLQIEISA-N -1 0 260.293 3.081 50 30 CGEARM Cc1[nH]c2ccccc2c1C([O-])=C(C#N)C(=O)[C@H]1C[C@H]1C ZINC000230142879 376486823 /nfs/dbraw/zinc/48/68/23/376486823.db2.gz OCKRPZFYVMYEKE-JIMOISOXSA-N -1 0 280.327 3.024 50 30 CGEARM Cc1nc2cc(N=Cc3cc([N+](=O)[O-])ccc3[O-])ccc2[nH]1 ZINC000252629192 377644634 /nfs/dbraw/zinc/64/46/34/377644634.db2.gz UAUBZSPEJRGUIV-UHFFFAOYSA-N -1 0 296.286 3.236 50 30 CGEARM O=C([O-])c1ccc(N=NC=C2COc3ccccc3C2)cc1 ZINC000005533262 304245923 /nfs/dbraw/zinc/24/59/23/304245923.db2.gz GYJFZWUZJTXRMN-VCHYOVAHSA-N -1 0 294.310 3.259 50 30 CGEARM Cc1[nH]c2ccccc2c1C([O-])=C(C#N)C(=O)c1ccoc1 ZINC000103257416 397648568 /nfs/dbraw/zinc/64/85/68/397648568.db2.gz OCTCNKXZCHJMQO-CYBMUJFWSA-N -1 0 292.294 3.275 50 30 CGEARM CCc1n[n-]c(=S)n1N=C(C)c1ccc(C)cc1 ZINC000005686819 170128744 /nfs/dbraw/zinc/12/87/44/170128744.db2.gz YUTSKOJCMSBVMN-MHWRWJLKSA-N -1 0 260.366 3.084 50 30 CGEARM C=CCOc1ccccc1NC(=O)c1ccccc1C(=O)[O-] ZINC000009814892 170386186 /nfs/dbraw/zinc/38/61/86/170386186.db2.gz LUDDSHGNHDSPCA-UHFFFAOYSA-N -1 0 297.310 3.202 50 30 CGEARM N#C[C@H](Nc1ccc(C(=O)[O-])cc1)c1ccccc1 ZINC000035287395 172104939 /nfs/dbraw/zinc/10/49/39/172104939.db2.gz VCPZKKYPOBDPMR-AWEZNQCLSA-N -1 0 252.273 3.062 50 30 CGEARM COc1ccc(/N=C/c2cccc([N+](=O)[O-])c2[O-])cc1 ZINC000005125477 295063498 /nfs/dbraw/zinc/06/34/98/295063498.db2.gz HXSJOALSTMCZFS-OQLLNIDSSA-N -1 0 272.260 3.060 50 30 CGEARM N#C[C@]1(C(=O)[O-])CC2c3ccccc3C1c1ccccc12 ZINC000000061504 303172945 /nfs/dbraw/zinc/17/29/45/303172945.db2.gz KRSRIVVMHYJUFO-LEOMRAHMSA-N -1 0 275.307 3.262 50 30 CGEARM O=C([O-])C(N=Nc1ccccc1Cl)c1ccccc1 ZINC000109978358 620346915 /nfs/dbraw/zinc/34/69/15/620346915.db2.gz PYFLMYJIORKFMV-GHRIWEEISA-N -1 0 274.707 3.241 50 30 CGEARM CN(c1ccccc1)c1nc(-c2ccco2)c(C#N)c(=O)[n-]1 ZINC000006996703 344867368 /nfs/dbraw/zinc/86/73/68/344867368.db2.gz IVHYATLJMKALIX-UHFFFAOYSA-N -1 0 292.298 3.082 50 30 CGEARM CCOC(=O)c1c(-c2ccc(O)cc2)c(C#N)c(CC)n1C ZINC000144585506 346118376 /nfs/dbraw/zinc/11/83/76/346118376.db2.gz TXHZUXFMTAMRST-UHFFFAOYSA-N -1 0 298.342 3.008 50 30 CGEARM Cc1ccc(NC=CC([O-])=C2C(=O)CC(C)(C)CC2=O)cc1 ZINC000100142925 185706692 /nfs/dbraw/zinc/70/66/92/185706692.db2.gz WLZFCGHZFXJZHX-HJWRWDBZSA-N -1 0 299.370 3.064 50 30 aggregator CGEARM N#Cc1ccccc1S(=O)(=O)[N-]c1ccc(Cl)cc1 ZINC000000074819 368282932 /nfs/dbraw/zinc/28/29/32/368282932.db2.gz ZHDPLCHQRXHZTG-UHFFFAOYSA-N -1 0 292.747 3.012 50 30 CGEARM N#CC(=C([O-])c1cccs1)c1nc2ccccc2o1 ZINC000003192103 368496554 /nfs/dbraw/zinc/49/65/54/368496554.db2.gz QUSVHJPDAZGLML-VIFPVBQESA-N -1 0 268.297 3.379 50 30 CGEARM CN(C)c1ccc(/C=C/C(=O)c2ccccc2[O-])cc1 ZINC000003898702 368523833 /nfs/dbraw/zinc/52/38/33/368523833.db2.gz NSBRMLGDDBWATL-FMIVXFBMSA-N -1 0 267.328 3.354 50 30 biogenic CGEARM COc1ccc(C(=O)/C=C/c2ccc([O-])c([N+](=O)[O-])c2)cc1 ZINC000034854552 368979336 /nfs/dbraw/zinc/97/93/36/368979336.db2.gz DEJIFOONNRIRJB-KRXBUXKQSA-N -1 0 299.282 3.205 50 30 CGEARM CCCCCS(=O)(=O)[N-]C(=O)[C@H](C)c1ccsc1 ZINC000095399608 370182531 /nfs/dbraw/zinc/18/25/31/370182531.db2.gz CUOHFPIHXNHXTH-SNVBAGLBSA-N -1 0 289.422 3.328 50 30 CGEARM CC1(C)CC(=O)C=C(Nc2ccc(C(=O)[O-])cc2)C1 ZINC000100001778 370269301 /nfs/dbraw/zinc/26/93/01/370269301.db2.gz MBSZERUOZLOTSH-VBKFSLOCSA-N -1 0 259.305 3.237 50 30 CGEARM CCCCC1=C([O-])C2C(=O)NC(=O)c3cccc(c32)C1=O ZINC000253536294 377697722 /nfs/dbraw/zinc/69/77/22/377697722.db2.gz RKWGWUNDDROULA-UHFFFAOYSA-N -1 0 285.299 3.302 50 30 CGEARM C[C@@H]1CCCC(=CNc2ccc(C(=O)[O-])cc2)C1=O ZINC000003639221 296301899 /nfs/dbraw/zinc/30/18/99/296301899.db2.gz ZWLUNVYCKDJCQD-WJEYQPDNSA-N -1 0 259.305 3.070 50 30 CGEARM O=C([O-])c1ccccc1C=NN=c1[nH]c2ccccc2s1 ZINC000004419356 304267131 /nfs/dbraw/zinc/26/71/31/304267131.db2.gz POLSORPKQCANGR-CXUHLZMHSA-N -1 0 297.339 3.441 50 30 CGEARM COc1ccccc1/C=N/c1ccc(C(=O)[O-])cc1 ZINC000000571070 169670549 /nfs/dbraw/zinc/67/05/49/169670549.db2.gz QUXIIRLGUZOXFR-MHWRWJLKSA-N -1 0 255.273 3.144 50 30 CGEARM O=C([O-])c1ccccc1/C=C/C(=O)c1ccc(F)cc1 ZINC000004393408 169965007 /nfs/dbraw/zinc/96/50/07/169965007.db2.gz JVUNNAJLEPBXBG-JXMROGBWSA-N -1 0 270.259 3.420 50 30 CGEARM O=[N+]([O-])c1ccc([O-])c(/C=N/c2ccccc2F)c1 ZINC000005286958 170083078 /nfs/dbraw/zinc/08/30/78/170083078.db2.gz SZXKPAPTOGVZQQ-OVCLIPMQSA-N -1 0 260.224 3.190 50 30 CGEARM C[C@](C#N)(CCC(=O)[O-])SC(=S)c1ccccc1 ZINC000021298573 171300817 /nfs/dbraw/zinc/30/08/17/171300817.db2.gz YNKQCPNHMVAWHN-CYBMUJFWSA-N -1 0 279.386 3.242 50 30 in-vitro CGEARM O=C(CCC1CCCCC1)[N-]S(=O)(=O)CC1CC1 ZINC000079102125 527164076 /nfs/dbraw/zinc/16/40/76/527164076.db2.gz KTVAZYMYPZUSEP-UHFFFAOYSA-N -1 0 273.398 3.043 50 30 CGEARM O=C(C=Cc1ccccc1)c1c(=O)[nH]c2ccccc2c1[O-] ZINC000000457763 368370777 /nfs/dbraw/zinc/37/07/77/368370777.db2.gz GWOSTQCLENATJE-QLJIQFCGSA-N -1 0 291.306 3.347 50 30 biogenic CGEARM Cc1ccc(/N=C/c2cc([N+](=O)[O-])ccc2[O-])c(O)c1 ZINC000000282626 368332357 /nfs/dbraw/zinc/33/23/57/368332357.db2.gz CTCGXYRUNWUOOL-OVCLIPMQSA-N -1 0 272.260 3.065 50 30 CGEARM COc1ccc(C2=C([O-])C(c3ccc(OC)cc3)C2=O)cc1 ZINC000004051743 368528664 /nfs/dbraw/zinc/52/86/64/368528664.db2.gz IYHNRHFFUKXAGJ-OAHLLOKOSA-N -1 0 296.322 3.339 50 30 CGEARM N#Cc1ccc([N-]S(=O)(=O)c2ccc(Cl)s2)cc1 ZINC000016129061 368708691 /nfs/dbraw/zinc/70/86/91/368708691.db2.gz YJWYHWQAMQILGE-UHFFFAOYSA-N -1 0 298.776 3.074 50 30 CGEARM CC(C)c1csc(C(C#N)=C([O-])c2cscn2)n1 ZINC000076094855 369930844 /nfs/dbraw/zinc/93/08/44/369930844.db2.gz MOKHUOQVCUEOMZ-QMMMGPOBSA-N -1 0 277.374 3.213 50 30 CGEARM [O-]c1c(Cl)cc(Cl)cc1/C=N\C[C@H]1CCCO1 ZINC000100220789 370273641 /nfs/dbraw/zinc/27/36/41/370273641.db2.gz QYYKYMRQDABKAR-WRCICQQISA-N -1 0 274.147 3.297 50 30 CGEARM Cc1ccc(N=Cc2c([O-])c3ccccc3oc2=O)cc1 ZINC000100293356 370275725 /nfs/dbraw/zinc/27/57/25/370275725.db2.gz TUVHVJRMWWOJKI-UVTDQMKNSA-N -1 0 279.295 3.093 50 30 CGEARM Cc1[n-]n(-c2ccccc2)c(=O)c1N=Nc1cccc(C)c1 ZINC000100431586 370279073 /nfs/dbraw/zinc/27/90/73/370279073.db2.gz ZFPOTWCDLNBESM-MNDPQUGUSA-N -1 0 292.342 3.186 50 30 CGEARM Cc1ccc(C([O-])=C(C#N)C(=O)c2ccc(C#N)cc2)s1 ZINC000102763742 370310949 /nfs/dbraw/zinc/31/09/49/370310949.db2.gz VRJJOHLVLYYECX-CYBMUJFWSA-N -1 0 294.335 3.134 50 30 CGEARM CC(C)Cc1ccc(/C(CCCC(=O)[O-])=N\O)s1 ZINC000005380775 170092049 /nfs/dbraw/zinc/09/20/49/170092049.db2.gz UEACVWLNEFEHTJ-KAMYIIQDSA-N -1 0 269.366 3.380 50 30 CGEARM O=C([O-])c1ccc(NN=Cc2cccc3cccnc23)cc1 ZINC000005562391 170114087 /nfs/dbraw/zinc/11/40/87/170114087.db2.gz PNOSERZHRKSFFX-YBFXNURJSA-N -1 0 291.310 3.379 50 30 CGEARM CCCCCC(=O)[N-]S(=O)(=O)Cc1ccccc1 ZINC000048519351 416453716 /nfs/dbraw/zinc/45/37/16/416453716.db2.gz WRTJTDDSDZXNDC-UHFFFAOYSA-N -1 0 269.366 3.053 50 30 CGEARM N#Cc1ccc(/C=C\c2cccc(C(=O)[O-])c2Cl)nc1 ZINC000527293440 288164081 /nfs/dbraw/zinc/16/40/81/288164081.db2.gz DHJXHJDRLWSOFY-ALCCZGGFSA-N -1 0 284.702 3.475 50 30 CGEARM N#Cc1c(=O)[n-]c(-c2cccs2)cc1C(F)(F)F ZINC000018107324 303177664 /nfs/dbraw/zinc/17/76/64/303177664.db2.gz UBBGOCKMIMCHLZ-UHFFFAOYSA-N -1 0 270.235 3.406 50 30 CGEARM CCN(/C=C/C(=O)c1cc(Br)ccc1[O-])CC ZINC000002574026 169811930 /nfs/dbraw/zinc/81/19/30/169811930.db2.gz WGCAWTUPPWTJJF-BQYQJAHWSA-N -1 0 298.180 3.193 50 30 CGEARM Cc1cccc(C([O-])=C(C#N)C(=O)CCc2ccco2)c1C ZINC000100779597 185724271 /nfs/dbraw/zinc/72/42/71/185724271.db2.gz GFGYPGQYCKVGBU-INIZCTEOSA-N -1 0 295.338 3.421 50 30 CGEARM CC(=O)Nc1cccc(/N=C/c2cc([N+](=O)[O-])ccc2[O-])c1 ZINC000000222439 368318366 /nfs/dbraw/zinc/31/83/66/368318366.db2.gz DLJBTFHLRSGOQH-CXUHLZMHSA-N -1 0 299.286 3.009 50 30 CGEARM O=C1c2ccccc2C(=O)C(c2cccc(F)c2)=C1[O-] ZINC000000344632 368344817 /nfs/dbraw/zinc/34/48/17/368344817.db2.gz HUHLIAHKSFAYJO-UHFFFAOYSA-N -1 0 268.243 3.174 50 30 CGEARM Cc1cc(/C=N/c2cccc(C)n2)c([O-])c([N+](=O)[O-])c1 ZINC000001855803 368439751 /nfs/dbraw/zinc/43/97/51/368439751.db2.gz TUZWUZVRMUUNPQ-OVCLIPMQSA-N -1 0 271.276 3.063 50 30 CGEARM O=C([O-])CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000002541381 368463813 /nfs/dbraw/zinc/46/38/13/368463813.db2.gz QWHCZVLZUPZGSI-UHFFFAOYSA-N -1 0 292.097 3.319 50 30 CGEARM O=C([O-])c1ccccc1C(=O)/C=C/c1ccc([N+](=O)[O-])cc1 ZINC000003884501 368522424 /nfs/dbraw/zinc/52/24/24/368522424.db2.gz HRHHWWTURTUTLC-JXMROGBWSA-N -1 0 297.266 3.189 50 30 CGEARM CCCCC(=O)[N-]S(=O)(=O)C=Cc1ccc(F)cc1 ZINC000095407455 370183915 /nfs/dbraw/zinc/18/39/15/370183915.db2.gz NPUABNQGXPJZCN-MDZDMXLPSA-N -1 0 285.340 3.273 50 30 CGEARM Cc1ncoc1C([O-])=C(C#N)c1nc(C(C)C)cs1 ZINC000095468020 370197902 /nfs/dbraw/zinc/19/79/02/370197902.db2.gz JGKGJHPFJKDQFY-SECBINFHSA-N -1 0 275.333 3.053 50 30 CGEARM CCCC/N=C(/C)c1c([O-])c2ccccc2oc1=O ZINC000100287288 370275780 /nfs/dbraw/zinc/27/57/80/370275780.db2.gz VXRKMHKOOUBXBJ-YBEGLDIGSA-N -1 0 259.305 3.108 50 30 CGEARM O=C([O-])[C@H](C[C@H](S)c1ccccc1)C(F)(F)F ZINC000002553848 169807965 /nfs/dbraw/zinc/80/79/65/169807965.db2.gz MLQCOPQFYBPBMA-IUCAKERBSA-N -1 0 264.268 3.311 50 30 CGEARM COc1ccc(C(=O)/C=C/c2ccc(C(=O)[O-])cc2)cc1 ZINC000006641706 170221522 /nfs/dbraw/zinc/22/15/22/170221522.db2.gz GQUJUYRCDKOOAM-NYYWCZLTSA-N -1 0 282.295 3.290 50 30 CGEARM O=C([O-])CC[C@](F)(C(F)(F)F)C(F)(F)C(F)(F)F ZINC000095682102 260556372 /nfs/dbraw/zinc/55/63/72/260556372.db2.gz IYOGFVCBZQWDQL-SCSAIBSYSA-N -1 0 292.097 3.319 50 30 CGEARM CC(C)(C)OC(=O)N1CCC(/C(=N\[O-])C(F)(F)F)CC1 ZINC000072194257 278380963 /nfs/dbraw/zinc/38/09/63/278380963.db2.gz BEDQXXYBOFAGNO-CXUHLZMHSA-N -1 0 296.289 3.026 50 30 CGEARM CC(=NNc1cccc(C(=O)[O-])c1)c1cc(C)ccc1O ZINC000254300628 605591721 /nfs/dbraw/zinc/59/17/21/605591721.db2.gz GTQSWLLHCCLPLF-UHFFFAOYSA-N -1 0 284.315 3.235 50 30 CGEARM N#Cc1ccc(/C=C/C(=O)c2ccc([O-])cc2F)cc1 ZINC000071879351 345404749 /nfs/dbraw/zinc/40/47/49/345404749.db2.gz BHPVARRHPYPZSH-VMPITWQZSA-N -1 0 267.259 3.299 50 30 CGEARM CC(=O)c1cccc(N=Cc2cccc([N+](=O)[O-])c2[O-])c1 ZINC000000226935 368320600 /nfs/dbraw/zinc/32/06/00/368320600.db2.gz OHQXGOSWTOTTRB-CXUHLZMHSA-N -1 0 284.271 3.254 50 30 CGEARM CC(=O)c1cccc(N=Cc2cc([N+](=O)[O-])ccc2[O-])c1 ZINC000000262043 368327074 /nfs/dbraw/zinc/32/70/74/368327074.db2.gz BMYICMAFMUVJRK-CXUHLZMHSA-N -1 0 284.271 3.254 50 30 CGEARM CCCCCCCCCC(=O)N[C@@H](CC)C(=O)[O-] ZINC000002023341 368444437 /nfs/dbraw/zinc/44/44/37/368444437.db2.gz OHBGUPJICUVSJD-LBPRGKRZSA-N -1 0 257.374 3.107 50 30 CGEARM O=C1c2ccccc2C(=O)C1=C([O-])C1CCCCC1 ZINC000002561501 368464700 /nfs/dbraw/zinc/46/47/00/368464700.db2.gz UYDTYCGXFJRLBX-UHFFFAOYSA-N -1 0 256.301 3.301 50 30 CGEARM CCCCCCCCc1n[nH]c(S[C@H](C)C(=O)[O-])n1 ZINC000017357257 368732603 /nfs/dbraw/zinc/73/26/03/368732603.db2.gz OTTGZMFFWIHQPC-SNVBAGLBSA-N -1 0 285.413 3.273 50 30 CGEARM C=C1C(=NNc2ccccc2OC)C(=O)N=C([O-])C1C#N ZINC000253531810 377697415 /nfs/dbraw/zinc/69/74/15/377697415.db2.gz XKPUAOXWDKJLIA-UHFFFAOYSA-N -1 0 284.275 3.097 50 30 CGEARM O=C([O-])c1coc2c1C(=NNc1ccccc1)CCC2 ZINC000004389876 304281878 /nfs/dbraw/zinc/28/18/78/304281878.db2.gz LDWAWONBNMLHOA-SFQUDFHCSA-N -1 0 270.288 3.130 50 30 CGEARM FC(F)(F)c1n[n-]c(=S)n1N=CC=Cc1ccccc1 ZINC000006060182 170173283 /nfs/dbraw/zinc/17/32/83/170173283.db2.gz FUQOFZJLWXPMGF-LHQXNBGVSA-N -1 0 298.293 3.133 50 30 CGEARM CC(=O)Nc1ccc(/N=C/c2cc([N+](=O)[O-])ccc2[O-])cc1 ZINC000002678836 278189913 /nfs/dbraw/zinc/18/99/13/278189913.db2.gz GUDJWVZERFHBAL-CXUHLZMHSA-N -1 0 299.286 3.009 50 30 CGEARM COc1ccc(-c2cc(-c3ccco3)[n-]c(=O)c2C#N)cc1 ZINC000013638943 295046117 /nfs/dbraw/zinc/04/61/17/295046117.db2.gz ZYTOQORBYHDIQT-UHFFFAOYSA-N -1 0 292.294 3.182 50 30 CGEARM Cc1ccc(C)c(/C(=N\O)c2ccccc2C(=O)[O-])c1 ZINC000004952312 619225370 /nfs/dbraw/zinc/22/53/70/619225370.db2.gz JWVXKZIVZSJCAH-ICFOKQHNSA-N -1 0 269.300 3.228 50 30 CGEARM O=C([O-])c1ccc(N=Cc2ccc([N+](=O)[O-])cc2)cc1 ZINC000254762572 640914607 /nfs/dbraw/zinc/91/46/07/640914607.db2.gz FICVOBBOEGEMHD-UHFFFAOYSA-N -1 0 270.244 3.044 50 30 CGEARM O=C(/C=C/c1ccc2c(c1)OCCCO2)c1ccccc1[O-] ZINC000004070534 230368359 /nfs/dbraw/zinc/36/83/59/230368359.db2.gz CZBXCNIZJYDXHG-SOFGYWHQSA-N -1 0 296.322 3.450 50 30 CGEARM Cc1nc2cc(/N=C/c3ccc(O)cc3)ccc2n1C ZINC000107186494 345933664 /nfs/dbraw/zinc/93/36/64/345933664.db2.gz MTRNDPZUEBIPQA-LICLKQGHSA-N -1 0 265.316 3.338 50 30 CGEARM Cc1ccn2c(C=CC(=O)c3sccc3[O-])cnc2c1 ZINC000170598573 188674584 /nfs/dbraw/zinc/67/45/84/188674584.db2.gz MZGIXNYCEJWTPL-NSCUHMNNSA-N -1 0 284.340 3.306 50 30 CGEARM N#Cc1c(=O)[n-]c(-c2ccc(F)cc2)cc1C(F)(F)F ZINC000004002943 283081879 /nfs/dbraw/zinc/08/18/79/283081879.db2.gz JGPWZOMOEKOIMO-UHFFFAOYSA-N -1 0 282.196 3.484 50 30 CGEARM CC(=O)Nc1cccc(/N=C/c2cccc([N+](=O)[O-])c2[O-])c1 ZINC000002062599 368446354 /nfs/dbraw/zinc/44/63/54/368446354.db2.gz YYPAZJHIZBKNRK-CXUHLZMHSA-N -1 0 299.286 3.009 50 30 CGEARM CC(C)=CCCC1=CC(=O)c2c(O)ccc(O)c2C1=O ZINC000001730009 368435680 /nfs/dbraw/zinc/43/56/80/368435680.db2.gz VOMDIEGPEURZJO-UHFFFAOYSA-N -1 0 272.300 3.150 50 30 biogenic,in-vitro CGEARM CCOC(=O)c1oc2ccc(/C=N\[O-])c(Cl)c2c1C ZINC000100207904 370273677 /nfs/dbraw/zinc/27/36/77/370273677.db2.gz UGYRFBUDURQYLG-UUASQNMZSA-N -1 0 281.695 3.379 50 30 CGEARM O=C([O-])CCC(=NNc1ccccc1)c1ccccc1 ZINC000252627718 377642907 /nfs/dbraw/zinc/64/29/07/377642907.db2.gz SADUXROHYZRYOB-UHFFFAOYSA-N -1 0 268.316 3.368 50 30 CGEARM C/C(=N\Nc1ccccc1)c1c([O-])c2ccccc2oc1=O ZINC000004579046 391921126 /nfs/dbraw/zinc/92/11/26/391921126.db2.gz CKKYVZMEMSKVKE-WOJGMQOQSA-N -1 0 294.310 3.335 50 30 CGEARM Cc1cc(C)nc(C(C#N)=C([O-])c2coc3ccccc32)n1 ZINC000071905010 392193005 /nfs/dbraw/zinc/19/30/05/392193005.db2.gz PDEXQCUJTWJVRV-CYBMUJFWSA-N -1 0 291.310 3.330 50 30 CGEARM COc1cc(O)cc([O-])c1C(=O)/C=C/c1ccccc1 ZINC000004716487 170004353 /nfs/dbraw/zinc/00/43/53/170004353.db2.gz NYSZJNUIVUBQMM-BQYQJAHWSA-N -1 0 270.284 3.003 50 30 biogenic,in-vivo CGEARM CC(=O)Nc1ccc([O-])c(C(=O)/C=C/c2ccccc2)c1 ZINC000005160624 170072258 /nfs/dbraw/zinc/07/22/58/170072258.db2.gz PQOXQUOIPRIKBV-VQHVLOKHSA-N -1 0 281.311 3.247 50 30 CGEARM CN(C)c1ccc(C(=O)/C=C/c2ccc(C(=O)[O-])cc2)cc1 ZINC000007586603 170291434 /nfs/dbraw/zinc/29/14/34/170291434.db2.gz DRCWCAJWAVUEIA-LFYBBSHMSA-N -1 0 295.338 3.347 50 30 CGEARM Cc1cc(C)c(NC(=S)N2CCC[C@@H]2C(=O)[O-])c(C)c1 ZINC000008830020 301161091 /nfs/dbraw/zinc/16/10/91/301161091.db2.gz ICWKVGRTVCPLFT-GFCCVEGCSA-N -1 0 292.404 3.078 50 30 CGEARM C=CCc1ccc(OCc2ccc(C(=O)[O-])o2)c(OC)c1 ZINC000000133410 527255255 /nfs/dbraw/zinc/25/52/55/527255255.db2.gz NYGXLNNKIZBLJY-UHFFFAOYSA-N -1 0 288.299 3.294 50 30 biogenic CGEARM Cc1ccc(C([O-])=C(C#N)C(=O)c2ccc(C#N)cc2)s1 ZINC000102763740 185790160 /nfs/dbraw/zinc/79/01/60/185790160.db2.gz VRJJOHLVLYYECX-ZDUSSCGKSA-N -1 0 294.335 3.134 50 30 CGEARM O=C(CC1=C([O-])c2ccccc2C(=O)C1=O)c1cccs1 ZINC000000478411 368376817 /nfs/dbraw/zinc/37/68/17/368376817.db2.gz YAEFGOUYMNZEED-UHFFFAOYSA-N -1 0 298.319 3.212 50 30 biogenic CGEARM O=C([O-])c1ccccc1C(=O)/C=C/c1ccccc1 ZINC000004026424 368527316 /nfs/dbraw/zinc/52/73/16/368527316.db2.gz XHISZGCLMMMERP-ZHACJKMWSA-N -1 0 252.269 3.281 50 30 biogenic CGEARM COc1cccc(/C=C/C(=O)c2ccccc2[O-])c1O ZINC000004252568 368538987 /nfs/dbraw/zinc/53/89/87/368538987.db2.gz GBAMFFILOSWMOO-MDZDMXLPSA-N -1 0 270.284 3.003 50 30 CGEARM CC(=O)Nc1ccc([O-])c(C(=O)/C=C/c2ccccc2F)c1 ZINC000032502248 368932481 /nfs/dbraw/zinc/93/24/81/368932481.db2.gz PYLJIOJOOIPYTI-SOFGYWHQSA-N -1 0 299.301 3.386 50 30 CGEARM Cc1ccc(/C=N/c2ccc([N+](=O)[O-])cc2[O-])cc1 ZINC000100141128 370272210 /nfs/dbraw/zinc/27/22/10/370272210.db2.gz DVHXCDWPUNSIAM-OQLLNIDSSA-N -1 0 256.261 3.359 50 30 CGEARM [O-]c1c(Cl)cc(Cl)cc1/C=N\C[C@@H]1CCCO1 ZINC000100220784 370274174 /nfs/dbraw/zinc/27/41/74/370274174.db2.gz QYYKYMRQDABKAR-YSIZRHRHSA-N -1 0 274.147 3.297 50 30 CGEARM O=[N+]([O-])C(N=Nc1ccccc1)=N[N-]c1ccccc1 ZINC000100812227 370283585 /nfs/dbraw/zinc/28/35/85/370283585.db2.gz ZURUWJIOBITTCE-ZJXJWLBESA-N -1 0 269.264 3.430 50 30 CGEARM Oc1ccc(C=NNc2cccc3cccnc32)c(O)c1 ZINC000252636328 377644589 /nfs/dbraw/zinc/64/45/89/377644589.db2.gz XHFHISCLVHPFPB-UHFFFAOYSA-N -1 0 279.299 3.092 50 30 aggregator CGEARM Cc1cc(C=Nc2ccc(Cl)cn2)c([O-])c([N+](=O)[O-])c1 ZINC000252680292 377650043 /nfs/dbraw/zinc/65/00/43/377650043.db2.gz YQRODGTURQUUFT-UHFFFAOYSA-N -1 0 291.694 3.408 50 30 CGEARM O=C([O-])c1ccc(C=NN=c2[nH]c3ccccc3s2)cc1 ZINC000004474739 391921260 /nfs/dbraw/zinc/92/12/60/391921260.db2.gz RTAGAKOFXYCGPO-CXUHLZMHSA-N -1 0 297.339 3.441 50 30 CGEARM Cc1ccc(N=Cc2cccc(C(=O)[O-])c2O)cc1 ZINC000252623335 393124530 /nfs/dbraw/zinc/12/45/30/393124530.db2.gz OOPOPJLQNSGALI-UHFFFAOYSA-N -1 0 255.273 3.149 50 30 CGEARM C(=NNc1nnc2c3ccccc3nc-2[n-]1)c1cccs1 ZINC000005650273 170124076 /nfs/dbraw/zinc/12/40/76/170124076.db2.gz JKGBDTXPGCBDLB-OVCLIPMQSA-N -1 0 294.343 3.014 50 30 CGEARM Fc1cccc(C=Nn2c(=S)[n-]nc2-c2ccco2)c1 ZINC000006223382 170183719 /nfs/dbraw/zinc/18/37/19/170183719.db2.gz NFEWCMOFSBJWLP-OVCLIPMQSA-N -1 0 288.307 3.222 50 30 CGEARM Cc1cc(C(=O)[O-])ccc1NC=C1CCC[C@H](C)C1=O ZINC000018208078 301155085 /nfs/dbraw/zinc/15/50/85/301155085.db2.gz GLDFXSBXUAWNSW-YWEFTTLKSA-N -1 0 273.332 3.378 50 30 CGEARM O=C([O-])c1cccc(NN=C2Sc3ccccc3C2=O)c1 ZINC000252593649 526391870 /nfs/dbraw/zinc/39/18/70/526391870.db2.gz BLDFMNAPZOIMLL-UHFFFAOYSA-N -1 0 298.323 3.099 50 30 CGEARM N#Cc1ccc(/C=C/c2ccc([O-])c(Cl)c2)nc1 ZINC000194858443 230396324 /nfs/dbraw/zinc/39/63/24/230396324.db2.gz SQWZKLICUVTKQR-DAFODLJHSA-N -1 0 256.692 3.483 50 30 CGEARM C=CCn1c(=O)c2c(C)c(C)sc2[n-]c1=S ZINC000136232376 346090110 /nfs/dbraw/zinc/09/01/10/346090110.db2.gz ISMZZTJCUOWONA-UHFFFAOYSA-N -1 0 252.364 3.336 50 30 CGEARM Cc1[n-]n(-c2ccccc2)c(=O)c1N=Nc1ccc(F)cc1 ZINC000100005501 185700800 /nfs/dbraw/zinc/70/08/00/185700800.db2.gz JLGCZYUHZYFOBH-CYVLTUHYSA-N -1 0 296.305 3.016 50 30 CGEARM C#C[C@](C)(CC)OC([O-])=NC(=O)c1c(F)cccc1Cl ZINC000002161444 368447989 /nfs/dbraw/zinc/44/79/89/368447989.db2.gz XPGREMAKFZMOLC-CQSZACIVSA-N -1 0 297.713 3.147 50 30 CGEARM CC1=CC(=O)C(=C([O-])C=Cc2ccc(C(C)C)cc2)C(=O)O1 ZINC000003582012 368515667 /nfs/dbraw/zinc/51/56/67/368515667.db2.gz PAIDIMCPHCRYGD-RCMYXZNBSA-N -1 0 298.338 3.038 50 30 CGEARM COc1ccc(C(=O)/C=C/c2ccc(F)cc2)c([O-])c1 ZINC000004279051 368540390 /nfs/dbraw/zinc/54/03/90/368540390.db2.gz WFEWRCPZGFCBCS-RUDMXATFSA-N -1 0 272.275 3.436 50 30 biogenic CGEARM O=C1c2ccccc2C/C1=C/c1ccc([O-])c([N+](=O)[O-])c1 ZINC000033474206 368965507 /nfs/dbraw/zinc/96/55/07/368965507.db2.gz UHLZXYPMVNKEKR-GHXNOFRVSA-N -1 0 281.267 3.123 50 30 CGEARM CC(C)C[C@H](C)S(=O)(=O)[N-]C(=O)[C@@H]1Cc2ccccc21 ZINC000095404988 370184145 /nfs/dbraw/zinc/18/41/45/370184145.db2.gz PALBVTSSKBDKRS-SMDDNHRTSA-N -1 0 295.404 3.047 50 30 CGEARM COc1cc(C=Nc2ccc(C)cc2)cc([N+](=O)[O-])c1[O-] ZINC000252602122 377640749 /nfs/dbraw/zinc/64/07/49/377640749.db2.gz FFRJBXFHUPAYIU-UHFFFAOYSA-N -1 0 286.287 3.368 50 30 CGEARM COc1cccc(C=NN=c2[nH]c3ccccc3o2)c1OC ZINC000254303895 377705875 /nfs/dbraw/zinc/70/58/75/377705875.db2.gz MVDXJBAVVIDWOY-UHFFFAOYSA-N -1 0 297.314 3.291 50 30 CGEARM Cc1[nH]c2ccccc2c1C([O-])=C(C#N)C(=O)C1CCC1 ZINC000103763986 397649049 /nfs/dbraw/zinc/64/90/49/397649049.db2.gz LWTYJYHQVKUZBK-ZDUSSCGKSA-N -1 0 280.327 3.168 50 30 CGEARM CSc1c(C#N)c(=O)[n-]c2c1CCc1ccccc1-2 ZINC000008655517 397603612 /nfs/dbraw/zinc/60/36/12/397603612.db2.gz GUUCCZXZHBJWHQ-UHFFFAOYSA-N -1 0 268.341 3.146 50 30 CGEARM Cc1ccc(C#N)c(SCc2ccc(C(=O)[O-])cc2)n1 ZINC000006897847 170253968 /nfs/dbraw/zinc/25/39/68/170253968.db2.gz GZCPUFGPGOCPKZ-UHFFFAOYSA-N -1 0 284.340 3.252 50 30 CGEARM CCc1cccc(C)c1NC(=S)N1CCC[C@H]1C(=O)[O-] ZINC000008830019 170357041 /nfs/dbraw/zinc/35/70/41/170357041.db2.gz JCZQMVQIPRFRGS-LBPRGKRZSA-N -1 0 292.404 3.024 50 30 CGEARM COC1CCC(CCNC(=O)c2ccc(F)cc2[O-])CC1 ZINC000331238558 328478821 /nfs/dbraw/zinc/47/88/21/328478821.db2.gz NFEQSJYAGCMXMR-UHFFFAOYSA-N -1 0 295.354 3.431 50 30 CGEARM O=C1c2ccc(O)cc2O/C1=C/c1cccc2[nH]ccc21 ZINC000575438546 329120009 /nfs/dbraw/zinc/12/00/09/329120009.db2.gz KFVHDJSQDSWMCB-LZYBPNLTSA-N -1 0 277.279 3.490 50 30 CGEARM Cc1c2c(ccc1O)C(=O)/C(=C/c1ccc(C(=O)[O-])cc1)O2 ZINC000299738194 329529321 /nfs/dbraw/zinc/52/93/21/329529321.db2.gz IJUGMOHCNGLOSQ-ZSOIEALJSA-N -1 0 296.278 3.015 50 30 CGEARM COc1ccc(/C=C/C(=O)c2cc([N+](=O)[O-])ccc2[O-])cc1 ZINC000049538703 523399912 /nfs/dbraw/zinc/39/99/12/523399912.db2.gz CVIUOQUFJVUJFY-XBXARRHUSA-N -1 0 299.282 3.205 50 30 CGEARM Cc1ccc(O)c(/N=C/c2cc([N+](=O)[O-])ccc2[O-])c1 ZINC000000356454 368347662 /nfs/dbraw/zinc/34/76/62/368347662.db2.gz FTPXGZITRNZSMA-OVCLIPMQSA-N -1 0 272.260 3.065 50 30 CGEARM CC1(C)CC(=O)C=C(Nc2ccccc2C(=O)[O-])C1 ZINC000000524780 368383883 /nfs/dbraw/zinc/38/38/83/368383883.db2.gz WSNAMIXDDBCQCR-UHFFFAOYSA-N -1 0 259.305 3.070 50 30 CGEARM Cc1csc(C(C#N)=C([O-])c2ccccc2F)n1 ZINC000001238779 368404289 /nfs/dbraw/zinc/40/42/89/368404289.db2.gz CLJVURZTUAAWOB-JTQLQIEISA-N -1 0 260.293 3.081 50 30 CGEARM N#Cc1cccc(NC(=O)c2cc(Cl)ccc2[O-])c1 ZINC000003159161 368494596 /nfs/dbraw/zinc/49/45/96/368494596.db2.gz MGTMVZVPLYCBNP-UHFFFAOYSA-N -1 0 272.691 3.170 50 30 CGEARM COc1ccc(/C=C/C(=O)c2ccccc2[O-])cc1 ZINC000003897187 368523171 /nfs/dbraw/zinc/52/31/71/368523171.db2.gz NXBNYUSXDBHELA-DHZHZOJOSA-N -1 0 254.285 3.297 50 30 biogenic CGEARM O=C(C=C([O-])c1ccccc1)C(=O)Nc1ccc(F)cc1 ZINC000101355150 370288995 /nfs/dbraw/zinc/28/89/95/370288995.db2.gz CPFVHVUUUDMFPG-GDNBJRDFSA-N -1 0 285.274 3.089 50 30 CGEARM O=C([O-])c1ccc(C=NNc2cccc3cccnc32)cc1 ZINC000004302293 391920587 /nfs/dbraw/zinc/92/05/87/391920587.db2.gz NRGLUHZAVNPAQP-YBFXNURJSA-N -1 0 291.310 3.379 50 30 CGEARM C=C(C)Cn1c(=O)c2ccc(Cl)cc2[n-]c1=S ZINC000007328613 391927260 /nfs/dbraw/zinc/92/72/60/391927260.db2.gz WEHDFGOVYBAIHV-UHFFFAOYSA-N -1 0 266.753 3.289 50 30 CGEARM Cc1ccc(/C=N/c2ccc(C(=O)[O-])c(O)c2)cc1 ZINC000004794387 170018394 /nfs/dbraw/zinc/01/83/94/170018394.db2.gz JKSDUQLAPPRUFO-CXUHLZMHSA-N -1 0 255.273 3.149 50 30 CGEARM Cc1cc(C)c(C#N)c(S[C@@H](C(=O)[O-])c2ccccc2)n1 ZINC000006390224 170197513 /nfs/dbraw/zinc/19/75/13/170197513.db2.gz RYCOWBUMDXEGEJ-CQSZACIVSA-N -1 0 298.367 3.488 50 30 CGEARM CC1(C)CC(=O)C=C(Nc2ccc(C(=O)[O-])cc2)C1 ZINC000013116594 280892949 /nfs/dbraw/zinc/89/29/49/280892949.db2.gz WNJHINAPRRROPW-UHFFFAOYSA-N -1 0 259.305 3.070 50 30 CGEARM N#Cc1cc(Br)c(-c2ccccc2)[n-]c1=O ZINC000052507744 303179220 /nfs/dbraw/zinc/17/92/20/303179220.db2.gz IQIKVPXRHSWWJF-UHFFFAOYSA-N -1 0 275.105 3.088 50 30 CGEARM CCCCCCCCN(/C=C/C(=O)OC)C(=O)[O-] ZINC000097971455 528127861 /nfs/dbraw/zinc/12/78/61/528127861.db2.gz HJWZELSHDCMLCL-PKNBQFBNSA-N -1 0 257.330 3.014 50 30 CGEARM CCn1c2ccccc2nc1/C(=N\[O-])C(=O)c1ccccc1 ZINC000004677212 368556091 /nfs/dbraw/zinc/55/60/91/368556091.db2.gz FEJAOEFDIKWVQT-CYVLTUHYSA-N -1 0 293.326 3.117 50 30 CGEARM O=C([O-])[C@H](C[C@@H](S)c1ccccc1)C(F)(F)F ZINC000016159185 368708565 /nfs/dbraw/zinc/70/85/65/368708565.db2.gz MLQCOPQFYBPBMA-DTWKUNHWSA-N -1 0 264.268 3.311 50 30 CGEARM O=C([O-])c1ccccc1/C=N/CCc1ccccc1 ZINC000019943977 368787579 /nfs/dbraw/zinc/78/75/79/368787579.db2.gz BXZPOKMGWSZAQY-SFQUDFHCSA-N -1 0 253.301 3.046 50 30 CGEARM COc1ccc(C(=O)/C=C\c2ccccc2OC)c([O-])c1 ZINC000033378697 368963147 /nfs/dbraw/zinc/96/31/47/368963147.db2.gz YSOOAJSZRVJKCW-YFHOEESVSA-N -1 0 284.311 3.306 50 30 CGEARM CC(=NO)c1oc2ccc3c(C)cc(=O)oc3c2c1C ZINC000252630846 377645284 /nfs/dbraw/zinc/64/52/84/377645284.db2.gz VEUCARGUUJVDOF-UHFFFAOYSA-N -1 0 271.272 3.354 50 30 CGEARM O=C([O-])c1ccc(/C=C2/CCc3cc(O)ccc3C2=O)cc1 ZINC000096291735 304231453 /nfs/dbraw/zinc/23/14/53/304231453.db2.gz JYEVEXXVIFZAQE-ZROIWOOFSA-N -1 0 294.306 3.303 50 30 CGEARM C[C@H]1CCCC(=CNc2ccc(C(=O)[O-])cc2)C1=O ZINC000003639213 299743163 /nfs/dbraw/zinc/74/31/63/299743163.db2.gz ZWLUNVYCKDJCQD-JMZICWNOSA-N -1 0 259.305 3.070 50 30 CGEARM N#CCCn1cc(C(=O)[O-])c(-c2cccc3ccccc32)n1 ZINC000005000337 170052587 /nfs/dbraw/zinc/05/25/87/170052587.db2.gz YXPQEHOEXXHHAE-UHFFFAOYSA-N -1 0 291.310 3.315 50 30 CGEARM CCc1n[n-]c(=S)n1N=CC(C)=Cc1ccccc1 ZINC000005962047 170162986 /nfs/dbraw/zinc/16/29/86/170162986.db2.gz MWLVTUMJELRASM-LFHBGGBDSA-N -1 0 272.377 3.440 50 30 CGEARM FC(F)(F)c1n[n-]c(=S)n1N=CC=Cc1ccccc1 ZINC000006060580 170173163 /nfs/dbraw/zinc/17/31/63/170173163.db2.gz FUQOFZJLWXPMGF-WLTDFXCXSA-N -1 0 298.293 3.133 50 30 CGEARM N#CC(=C([O-])C(=O)Nc1ccccc1)c1ccccc1Cl ZINC000006529849 170210930 /nfs/dbraw/zinc/21/09/30/170210930.db2.gz UMKMXGFZLMDBER-ZDUSSCGKSA-N -1 0 298.729 3.155 50 30 CGEARM Cc1cc(=O)oc2c1ccc([O-])c2C(=O)/C=C\c1ccco1 ZINC000038178224 174135912 /nfs/dbraw/zinc/13/59/12/174135912.db2.gz GMDPLDDAFWUMMY-XQRVVYSFSA-N -1 0 296.278 3.296 50 30 CGEARM Cc1ccc(F)c(N=Cc2c([O-])c3ccccc3oc2=O)c1 ZINC000100642464 301606862 /nfs/dbraw/zinc/60/68/62/301606862.db2.gz FAMAQJQDPJEREO-XFXZXTDPSA-N -1 0 297.285 3.232 50 30 CGEARM Cc1ccc(F)cc1N=Cc1c([O-])c2ccccc2oc1=O ZINC000100642463 301612475 /nfs/dbraw/zinc/61/24/75/301612475.db2.gz LCTBLTPETMTJMY-LCYFTJDESA-N -1 0 297.285 3.232 50 30 CGEARM N#Cc1cnccc1/C=C\c1cccc(C(=O)[O-])c1Cl ZINC000568542148 322213654 /nfs/dbraw/zinc/21/36/54/322213654.db2.gz GYRRWIZPFZLDRF-PLNGDYQASA-N -1 0 284.702 3.475 50 30 CGEARM O=C(C=Cc1ccc(F)cc1)[N-]S(=O)(=O)C1CCCC1 ZINC000084383656 619749877 /nfs/dbraw/zinc/74/98/77/619749877.db2.gz DWOXWZUBCZJDBB-JXMROGBWSA-N -1 0 297.351 3.068 50 30 CGEARM CC(=O)C=C(C)N[C@H](Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000103438853 637975489 /nfs/dbraw/zinc/97/54/89/637975489.db2.gz ZTBXLFNZQHSNEX-IKBUCIEJSA-N -1 0 286.331 3.086 50 30 CGEARM Cc1ccc(C)c(N=Cc2cc([N+](=O)[O-])ccc2[O-])n1 ZINC000254722259 640913648 /nfs/dbraw/zinc/91/36/48/640913648.db2.gz OYIDMQNWXLWBEU-UHFFFAOYSA-N -1 0 271.276 3.063 50 30 CGEARM C=C(CC(=O)[O-])C(=O)O[C@@H]1C[C@H](C)CC[C@@H]1C(C)C ZINC000034388939 798850196 /nfs/dbraw/zinc/85/01/96/798850196.db2.gz HXOREVYOUHLPEH-RAIGVLPGSA-N -1 0 268.353 3.021 50 30 CGEARM CCCCCCOc1ccc(C(=O)/C=C/C(=O)[O-])cc1 ZINC000001951047 368443928 /nfs/dbraw/zinc/44/39/28/368443928.db2.gz GQKZSPXSUCFRMN-ZHACJKMWSA-N -1 0 276.332 3.469 50 30 biogenic CGEARM COc1cccc(-c2cc(C(F)(F)F)c(C#N)c(=O)[n-]2)c1 ZINC000004002944 368526303 /nfs/dbraw/zinc/52/63/03/368526303.db2.gz XNTJLUGWDJJUFQ-UHFFFAOYSA-N -1 0 294.232 3.353 50 30 CGEARM COc1ccc(O)c(/C=N/c2cccc(/C=C/C(=O)[O-])c2)c1 ZINC000004575246 368552078 /nfs/dbraw/zinc/55/20/78/368552078.db2.gz SMAYKOAGOQAKTP-OKSYWBHRSA-N -1 0 297.310 3.249 50 30 CGEARM COc1cccc(/C=C/C(=O)c2ccccc2[O-])c1OC ZINC000004252581 368539619 /nfs/dbraw/zinc/53/96/19/368539619.db2.gz HKKXNGSRSNONCJ-ZHACJKMWSA-N -1 0 284.311 3.306 50 30 in-vivo CGEARM COc1ccc(C(=O)C=CNc2cccc(C(=O)[O-])c2)cc1 ZINC000013810516 368667274 /nfs/dbraw/zinc/66/72/74/368667274.db2.gz DDSFSUXALANNJO-KTKRTIGZSA-N -1 0 297.310 3.202 50 30 CGEARM CC(C)C[C@@H](C)S(=O)(=O)[N-]C(=O)[C@H]1Cc2ccccc21 ZINC000095404989 370183523 /nfs/dbraw/zinc/18/35/23/370183523.db2.gz PALBVTSSKBDKRS-RISCZKNCSA-N -1 0 295.404 3.047 50 30 CGEARM [O-]N=C1CCCc2nn(-c3ccc(Cl)cc3Cl)nc21 ZINC000252627333 377643040 /nfs/dbraw/zinc/64/30/40/377643040.db2.gz RSCPKYRKFMXPEV-UHFFFAOYSA-N -1 0 297.145 3.089 50 30 CGEARM CCCSc1nnc(NN=C(C)c2ccc(F)cc2)[nH]1 ZINC000253476395 377695383 /nfs/dbraw/zinc/69/53/83/377695383.db2.gz HNZLRSQYSXNNFT-UHFFFAOYSA-N -1 0 293.371 3.282 50 30 CGEARM O=C([O-])c1ccc(/C=C2/Cc3ccccc3C2=O)cc1 ZINC000033658805 304231385 /nfs/dbraw/zinc/23/13/85/304231385.db2.gz ZKHJNABQNGURHC-ZROIWOOFSA-N -1 0 264.280 3.207 50 30 CGEARM CC1=Nc2ccccc2C1=[NH+][N-]c1cccc(C(=O)[O-])c1 ZINC000102584696 392272785 /nfs/dbraw/zinc/27/27/85/392272785.db2.gz RIPIBSMQMUHRPS-CYVLTUHYSA-N -1 0 279.299 3.307 50 30 CGEARM CCCC(=O)Nc1cccc(S([O-])=CC(=O)NCC)c1 ZINC000328592275 392676348 /nfs/dbraw/zinc/67/63/48/392676348.db2.gz CRUWVWWAANJECY-FQEVSTJZSA-N -1 0 296.392 3.159 50 30 CGEARM CCc1ccc(C(=O)C(C#N)=C([O-])c2ccc(C)s2)o1 ZINC000100871529 397644211 /nfs/dbraw/zinc/64/42/11/397644211.db2.gz QQWCFRXAALFZRV-NSHDSACASA-N -1 0 287.340 3.417 50 30 CGEARM O=C([O-])/C=C/c1cccc(/N=C/c2cccc([N+](=O)[O-])c2)c1 ZINC000004672058 169996536 /nfs/dbraw/zinc/99/65/36/169996536.db2.gz YUSNSIKJEDTMRR-NXFWIZADSA-N -1 0 296.282 3.443 50 30 CGEARM O=C([O-])c1cccc(N/N=C2/Sc3ccccc3C2=O)c1 ZINC000005006439 170054417 /nfs/dbraw/zinc/05/44/17/170054417.db2.gz BLDFMNAPZOIMLL-SAPNQHFASA-N -1 0 298.323 3.099 50 30 CGEARM Cc1ccc(/N=C/c2cc([N+](=O)[O-])ccc2[O-])cc1 ZINC000000100700 301484747 /nfs/dbraw/zinc/48/47/47/301484747.db2.gz HYUCVMBEWMZQEB-OQLLNIDSSA-N -1 0 256.261 3.359 50 30 CGEARM COc1ccc(C([O-])=C(C#N)C(=O)CC(C)(C)C)cc1 ZINC000103503135 518147088 /nfs/dbraw/zinc/14/70/88/518147088.db2.gz JBKAWCUPTHKTSF-ZDUSSCGKSA-N -1 0 273.332 3.023 50 30 CGEARM C=CCc1c([O-])n(-c2ccccc2)n(-c2ccccc2)c1=O ZINC000000394160 527066905 /nfs/dbraw/zinc/06/69/05/527066905.db2.gz FCNPWXFVAPWQQO-UHFFFAOYSA-N -1 0 292.338 3.174 50 30 CGEARM Cc1c(C=Cc2cccc(Cl)c2)n[n-]c(=O)c1C#N ZINC000096919871 185129748 /nfs/dbraw/zinc/12/97/48/185129748.db2.gz WYSJDMKHHMAKGG-WAYWQWQTSA-N -1 0 271.707 3.186 50 30 CGEARM C[C@H]1CCCC(=CNc2ccccc2C(=O)[O-])C1=O ZINC000013751630 368666238 /nfs/dbraw/zinc/66/62/38/368666238.db2.gz LXXQIYRAYSJELL-RGAIUGGKSA-N -1 0 259.305 3.070 50 30 CGEARM Cc1cccc(NC(=O)C(=O)C=C([O-])c2ccc(F)cc2)c1 ZINC000101355167 370288915 /nfs/dbraw/zinc/28/89/15/370288915.db2.gz JMBUSMVGBMNBML-YBEGLDIGSA-N -1 0 299.301 3.397 50 30 CGEARM CCC(CC)CS(=O)(=O)[N-]C(=O)C=Cc1ccco1 ZINC000079037105 541919533 /nfs/dbraw/zinc/91/95/33/541919533.db2.gz OFXXMCKLLGZGNT-BQYQJAHWSA-N -1 0 285.365 3.015 50 30 CGEARM C#Cc1cccc(/N=C/c2cc([N+](=O)[O-])ccc2[O-])c1 ZINC000012339115 391929976 /nfs/dbraw/zinc/92/99/76/391929976.db2.gz MFJSKNULIOHTJL-MHWRWJLKSA-N -1 0 266.256 3.032 50 30 CGEARM C=CCn1c(=O)c2c([n-]c1=S)sc1c2CC[C@H](C)C1 ZINC000003220807 277892642 /nfs/dbraw/zinc/89/26/42/277892642.db2.gz BQGPJUIDDGGYJB-QMMMGPOBSA-N -1 0 292.429 3.431 50 30 CGEARM Cc1cscc1C(=O)[N-]S(=O)(=O)C1CCCCC1 ZINC000096456363 230377391 /nfs/dbraw/zinc/37/73/91/230377391.db2.gz MABIKMDRZYUEHD-UHFFFAOYSA-N -1 0 287.406 3.024 50 30 CGEARM N#CC(C(=O)c1ccccc1F)=C([O-])c1ccc(F)cc1 ZINC000103257439 185822009 /nfs/dbraw/zinc/82/20/09/185822009.db2.gz YKSFLXYZZAMHHD-ZDUSSCGKSA-N -1 0 285.249 3.170 50 30 CGEARM [O-]c1c(Cl)cc(Cl)cc1/C=N/C[C@H]1CCCO1 ZINC000000068652 368282190 /nfs/dbraw/zinc/28/21/90/368282190.db2.gz QYYKYMRQDABKAR-UWJMNNEMSA-N -1 0 274.147 3.297 50 30 CGEARM O=C1c2ccccc2C([O-])=C1c1cccc([N+](=O)[O-])c1 ZINC000000086061 368285409 /nfs/dbraw/zinc/28/54/09/368285409.db2.gz WPRHGCAYNVFJSN-UHFFFAOYSA-N -1 0 267.240 3.217 50 30 CGEARM Cc1ccc(C#N)c(S[C@H](C(=O)[O-])c2ccccc2)n1 ZINC000000154670 368305283 /nfs/dbraw/zinc/30/52/83/368305283.db2.gz MLUIDMPGQWTGRH-ZDUSSCGKSA-N -1 0 284.340 3.180 50 30 CGEARM COc1ccc(C(=O)C=CNc2ccccc2C(=O)[O-])cc1 ZINC000016216163 368709540 /nfs/dbraw/zinc/70/95/40/368709540.db2.gz CUNPKDPOXIINFY-KHPPLWFESA-N -1 0 297.310 3.202 50 30 CGEARM O=C([O-])c1ccc(/C=C/C(=O)c2ccc3c(c2)CCO3)cc1 ZINC000014202532 368677859 /nfs/dbraw/zinc/67/78/59/368677859.db2.gz BMVIYLYKBMSPMY-XVNBXDOJSA-N -1 0 294.306 3.216 50 30 CGEARM COC(=O)N=c1[n-]nc(-c2ccccc2Cl)s1 ZINC000017209242 368730363 /nfs/dbraw/zinc/73/03/63/368730363.db2.gz CLPZQGXGPKJOMN-UHFFFAOYSA-N -1 0 269.713 3.050 50 30 CGEARM N#Cc1ccc(C(=O)[O-])nc1/C=C/c1cccc(Cl)c1 ZINC000031732969 368917634 /nfs/dbraw/zinc/91/76/34/368917634.db2.gz YHZCKUDZLMJERT-GQCTYLIASA-N -1 0 284.702 3.475 50 30 CGEARM N#CC1CCN(Cc2c(Cl)ccc([O-])c2Cl)CC1 ZINC000097772904 370253979 /nfs/dbraw/zinc/25/39/79/370253979.db2.gz SQVWCKXZERAELC-UHFFFAOYSA-N -1 0 285.174 3.435 50 30 CGEARM CCCCCCCCCC(=O)NCCCCC(=O)[O-] ZINC000100048365 370270357 /nfs/dbraw/zinc/27/03/57/370270357.db2.gz BNPAGNVLFGRZAU-UHFFFAOYSA-N -1 0 271.401 3.498 50 30 CGEARM COc1ccccc1/N=C/c1c([O-])c2ccccc2oc1=O ZINC000101279319 370288156 /nfs/dbraw/zinc/28/81/56/370288156.db2.gz LJWNANVNQZFAGA-VCHYOVAHSA-N -1 0 295.294 3.258 50 30 CGEARM CCC(CC)CS(=O)(=O)[N-]C(=O)[C@@H]1CC=CCC1 ZINC000079037119 541919665 /nfs/dbraw/zinc/91/96/65/541919665.db2.gz FSADDUBYQNAVCU-GFCCVEGCSA-N -1 0 273.398 3.065 50 30 CGEARM COc1cc(C=Nc2cccc(C)c2)cc([N+](=O)[O-])c1[O-] ZINC000252592262 377641852 /nfs/dbraw/zinc/64/18/52/377641852.db2.gz BEGJIRZESHHPKI-UHFFFAOYSA-N -1 0 286.287 3.368 50 30 CGEARM COc1ccccc1/C=N/c1cc([N+](=O)[O-])ccc1[O-] ZINC000005514983 170106847 /nfs/dbraw/zinc/10/68/47/170106847.db2.gz UAGIVUTVDREXTC-OQLLNIDSSA-N -1 0 272.260 3.060 50 30 CGEARM COCOc1ccc(C(=O)/C=C/c2ccccc2)c([O-])c1 ZINC000044602999 175215555 /nfs/dbraw/zinc/21/55/55/175215555.db2.gz BLRURFXZPKCIEX-JXMROGBWSA-N -1 0 284.311 3.271 50 30 CGEARM C=CCn1c(=O)c2c([n-]c1=S)sc1c2C[C@@H](C)CC1 ZINC000000495244 277892724 /nfs/dbraw/zinc/89/27/24/277892724.db2.gz NJDKIFJSIRYQTE-QMMMGPOBSA-N -1 0 292.429 3.431 50 30 CGEARM N#Cc1csc(/C=C\c2ncc(/C=C\C(=O)[O-])s2)c1 ZINC000606444238 348184895 /nfs/dbraw/zinc/18/48/95/348184895.db2.gz FDXSUMBONNPUFC-CCAGOZQPSA-N -1 0 288.353 3.344 50 30 CGEARM COc1ccc2[n-]c(C(F)(F)Cl)c(C#N)c(=O)c2c1 ZINC000000550751 368386687 /nfs/dbraw/zinc/38/66/87/368386687.db2.gz DPPINEDVHHADMX-UHFFFAOYSA-N -1 0 284.649 3.109 50 30 CGEARM COc1ccc(/C=C/C(=O)c2cc(F)ccc2[O-])cc1 ZINC000004252596 368539558 /nfs/dbraw/zinc/53/95/58/368539558.db2.gz JOAXGODDHKAEDJ-XBXARRHUSA-N -1 0 272.275 3.436 50 30 CGEARM CCCCCCCCCCCC(=O)NCC(=O)[O-] ZINC000028539109 368886799 /nfs/dbraw/zinc/88/67/99/368886799.db2.gz JWGGSJFIGIGFSQ-UHFFFAOYSA-N -1 0 257.374 3.108 50 30 endogenous,in-man CGEARM Cc1[n-]n(-c2ccccc2)c(=O)c1N=Nc1ccccc1C ZINC000100005682 392263391 /nfs/dbraw/zinc/26/33/91/392263391.db2.gz MMGLTPWYIIAXAZ-KNTRCKAVSA-N -1 0 292.342 3.186 50 30 CGEARM N#Cc1cnccc1/C=C/c1cccc(C(=O)[O-])c1Cl ZINC000390834595 392927765 /nfs/dbraw/zinc/92/77/65/392927765.db2.gz GYRRWIZPFZLDRF-SNAWJCMRSA-N -1 0 284.702 3.475 50 30 CGEARM Cc1ccc(C([O-])=C(C#N)C(=O)[C@@H]2CC=CCC2)s1 ZINC000100871601 397644177 /nfs/dbraw/zinc/64/41/77/397644177.db2.gz XCLPFZUPOGIZGN-NEPJUHHUSA-N -1 0 273.357 3.304 50 30 CGEARM C=CCOc1ccc([N-]S(=O)(=O)c2cccs2)cc1 ZINC000004938137 170042799 /nfs/dbraw/zinc/04/27/99/170042799.db2.gz MGJSGNBNCCFBNJ-UHFFFAOYSA-N -1 0 295.385 3.114 50 30 CGEARM O=C([O-])c1ccc(/C=C/C(=O)c2ccccc2)cc1 ZINC000006227475 170183944 /nfs/dbraw/zinc/18/39/44/170183944.db2.gz BFLGEZGYYCQWRT-DHZHZOJOSA-N -1 0 252.269 3.281 50 30 CGEARM Cc1cc(C)c(C#N)c(S[C@H](C(=O)[O-])c2ccccc2)n1 ZINC000006390222 170197622 /nfs/dbraw/zinc/19/76/22/170197622.db2.gz RYCOWBUMDXEGEJ-AWEZNQCLSA-N -1 0 298.367 3.488 50 30 CGEARM O=C1/C(=N\[O-])c2ccccc2N1Cc1ccc(Cl)cc1 ZINC000008577574 170341196 /nfs/dbraw/zinc/34/11/96/170341196.db2.gz PBJCYTPZBTYTFZ-VKAVYKQESA-N -1 0 286.718 3.065 50 30 CGEARM Cc1cc2c(c(C)c1)NC(=O)C2=N[N-]c1nc(C)cc(C)n1 ZINC000009283425 170370045 /nfs/dbraw/zinc/37/00/45/170370045.db2.gz XONKZDRHOQSZCH-UHFFFAOYSA-N -1 0 295.346 3.128 50 30 CGEARM C=C(CC(=O)[O-])C(=O)O[C@@H]1C[C@@H](C)CC[C@@H]1C(C)C ZINC000034388940 798850262 /nfs/dbraw/zinc/85/02/62/798850262.db2.gz HXOREVYOUHLPEH-CYZMBNFOSA-N -1 0 268.353 3.021 50 30 CGEARM N#Cc1csc(/C=C/c2ncc(/C=C\C(=O)[O-])s2)c1 ZINC000606444240 348184365 /nfs/dbraw/zinc/18/43/65/348184365.db2.gz FDXSUMBONNPUFC-TZFCGSKZSA-N -1 0 288.353 3.344 50 30 CGEARM C=C(C)C(=O)Oc1ccc(C(=O)c2ccccc2)c([O-])c1 ZINC000000157041 368305058 /nfs/dbraw/zinc/30/50/58/368305058.db2.gz IMNBHNRXUAJVQE-UHFFFAOYSA-N -1 0 282.295 3.105 50 30 CGEARM Cc1nc2cc(N=Cc3cc([N+](=O)[O-])ccc3[O-])ccc2[nH]1 ZINC000004728801 368557209 /nfs/dbraw/zinc/55/72/09/368557209.db2.gz UAUBZSPEJRGUIV-LZYBPNLTSA-N -1 0 296.286 3.236 50 30 CGEARM C=CCn1c(=O)c2cc3ccccc3cc2[n-]c1=S ZINC000004205943 368536720 /nfs/dbraw/zinc/53/67/20/368536720.db2.gz IJLIVIVJBOGYBJ-UHFFFAOYSA-N -1 0 268.341 3.398 50 30 CGEARM COc1cccc(/C=C/C(=O)c2ccc(OC)cc2[O-])c1 ZINC000004252585 368539674 /nfs/dbraw/zinc/53/96/74/368539674.db2.gz IXNMOBIPLWIWDF-RMKNXTFCSA-N -1 0 284.311 3.306 50 30 CGEARM Cc1c(C#N)c(=O)[n-]nc1C=Cc1ccc2ccccc2c1 ZINC000007324941 368570715 /nfs/dbraw/zinc/57/07/15/368570715.db2.gz YSFNUMCRLZHDJR-VQHVLOKHSA-N -1 0 287.322 3.274 50 30 CGEARM CCOC(=O)c1oc2ccc(C=N[O-])c(Cl)c2c1C ZINC000252629483 377644860 /nfs/dbraw/zinc/64/48/60/377644860.db2.gz UGYRFBUDURQYLG-UHFFFAOYSA-N -1 0 281.695 3.379 50 30 CGEARM CN(C)c1ccc(C=Nc2ccc(C(=O)[O-])cc2)cc1 ZINC000254403582 542352738 /nfs/dbraw/zinc/35/27/38/542352738.db2.gz SLMCOWGSIBTSAV-UHFFFAOYSA-N -1 0 268.316 3.201 50 30 CGEARM CC(=Cc1ccc(Cl)s1)c1nc(C)c(C#N)c(=O)[n-]1 ZINC000390835597 392927606 /nfs/dbraw/zinc/92/76/06/392927606.db2.gz RWOYSXARHOOXCZ-ALCCZGGFSA-N -1 0 291.763 3.225 50 30 CGEARM Cc1ccc(C([O-])=C(C#N)C(=O)c2cccc(C#N)c2)s1 ZINC000100871596 397644259 /nfs/dbraw/zinc/64/42/59/397644259.db2.gz CNFVZGSKRYFKRT-CYBMUJFWSA-N -1 0 294.335 3.134 50 30 CGEARM O=C([O-])c1ccc(NC=CC(=O)c2ccccc2)cc1 ZINC000002994237 169847906 /nfs/dbraw/zinc/84/79/06/169847906.db2.gz JTXNAQPDJIALEQ-ZHACJKMWSA-N -1 0 267.284 3.193 50 30 CGEARM CCCCCCCCCCCC(=O)N(C)CC(=O)[O-] ZINC000038141468 174133943 /nfs/dbraw/zinc/13/39/43/174133943.db2.gz BACYUWVYYTXETD-UHFFFAOYSA-N -1 0 271.401 3.450 50 30 CGEARM O=C(/C=C/c1cc([N+](=O)[O-])ccc1[O-])c1ccccc1 ZINC000036077715 260153141 /nfs/dbraw/zinc/15/31/41/260153141.db2.gz HEHJDGVJIZHQIY-SOFGYWHQSA-N -1 0 269.256 3.197 50 30 CGEARM C=CCn1c(=O)c2c3c(sc2[n-]c1=S)CCCC3 ZINC000000443446 277892681 /nfs/dbraw/zinc/89/26/81/277892681.db2.gz ZDHGJHRONIXYAM-UHFFFAOYSA-N -1 0 278.402 3.185 50 30 CGEARM CCCCCCCCSc1nnc(C)c(=O)[n-]1 ZINC000097957225 528132497 /nfs/dbraw/zinc/13/24/97/528132497.db2.gz UBFHBTUCSJCBPZ-UHFFFAOYSA-N -1 0 255.387 3.338 50 30 CGEARM Cc1csc(C(C#N)=C([O-])C=C2CC[C@H](C)C2)n1 ZINC000084268004 566882841 /nfs/dbraw/zinc/88/28/41/566882841.db2.gz FSXOHQCPDGXNQE-XDVIQSPRSA-N -1 0 260.362 3.374 50 30 CGEARM CC1=CC(=O)C(=C([O-])C=Cc2ccc(C(C)C)cc2)C(=O)O1 ZINC000003582027 368515573 /nfs/dbraw/zinc/51/55/73/368515573.db2.gz PAIDIMCPHCRYGD-NADMHLTPSA-N -1 0 298.338 3.038 50 30 CGEARM COc1ccc(C(=O)/C=C/c2cccs2)c([O-])c1 ZINC000004279057 368540961 /nfs/dbraw/zinc/54/09/61/368540961.db2.gz OTXKDVFOTKPVAI-FNORWQNLSA-N -1 0 260.314 3.358 50 30 CGEARM Cc1[n-]n(-c2ccccc2)c(=O)c1N=Nc1cccc(C)c1 ZINC000018284226 368742616 /nfs/dbraw/zinc/74/26/16/368742616.db2.gz ZFPOTWCDLNBESM-KNTRCKAVSA-N -1 0 292.342 3.186 50 30 CGEARM Cc1ccc(/N=C/c2cccc(C(=O)[O-])c2O)cc1 ZINC000000246462 169585985 /nfs/dbraw/zinc/58/59/85/169585985.db2.gz OOPOPJLQNSGALI-CXUHLZMHSA-N -1 0 255.273 3.149 50 30 CGEARM Cc1ccc([N-]C(=S)OC(C)C)c([N+](=O)[O-])c1 ZINC000004819178 170022461 /nfs/dbraw/zinc/02/24/61/170022461.db2.gz KYHPUWLHCASIRX-UHFFFAOYSA-N -1 0 254.311 3.246 50 30 CGEARM CC(=O)Nc1ccc([N-]S(=O)(=O)c2cccs2)cc1 ZINC000006191783 170182069 /nfs/dbraw/zinc/18/20/69/170182069.db2.gz NRFNBXUPHMWOKF-UHFFFAOYSA-N -1 0 296.373 3.157 50 30 CGEARM CC(C)c1cc(-c2ccc(C(=O)[O-])cc2)c(C#N)c(N)n1 ZINC000072153006 280566211 /nfs/dbraw/zinc/56/62/11/280566211.db2.gz KDFVYKRLHZSYIF-UHFFFAOYSA-N -1 0 281.315 3.024 50 30 CGEARM Cc1sc(NC(=O)CC(C)(C)CC(=O)[O-])c(C#N)c1C ZINC000016482440 302880383 /nfs/dbraw/zinc/88/03/83/302880383.db2.gz DMLQBAMTQHYNSE-UHFFFAOYSA-N -1 0 294.376 3.066 50 30 CGEARM CCc1cc([S-])n2c3ccccc3nc2c1C#N ZINC000013142076 288526097 /nfs/dbraw/zinc/52/60/97/288526097.db2.gz FERMFVPFPADLNZ-UHFFFAOYSA-N -1 0 253.330 3.210 50 30 CGEARM O=C([O-])/C(F)=C(\F)C(F)(C(F)(F)F)C(F)(F)F ZINC000002526259 304023317 /nfs/dbraw/zinc/02/33/17/304023317.db2.gz TWDHAMRDYDLSPH-OWOJBTEDSA-N -1 0 276.054 3.055 50 30 CGEARM COc1ccc(/C=C/C(=O)c2ccccc2[O-])c(OC)c1 ZINC000004252582 368540101 /nfs/dbraw/zinc/54/01/01/368540101.db2.gz ORIBPRISLKRPRQ-CSKARUKUSA-N -1 0 284.311 3.306 50 30 in-vivo CGEARM O=C([O-])c1ccccc1C(=O)/C=C/c1cccs1 ZINC000012249745 368606467 /nfs/dbraw/zinc/60/64/67/368606467.db2.gz MNOBAOMAKHBFRL-BQYQJAHWSA-N -1 0 258.298 3.342 50 30 CGEARM Oc1ccc2ccccc2c1CN=Nc1nccs1 ZINC000252641366 377645033 /nfs/dbraw/zinc/64/50/33/377645033.db2.gz ZCWXMSGNHAXDPG-UHFFFAOYSA-N -1 0 269.329 3.448 50 30 CGEARM C=CCc1ccccc1OCc1ccc(C(=O)[O-])o1 ZINC000002534228 169804036 /nfs/dbraw/zinc/80/40/36/169804036.db2.gz ILZUAUFGUYBHLK-UHFFFAOYSA-N -1 0 258.273 3.285 50 30 CGEARM N#CC(=C([O-])c1ccco1)c1ccc(C(F)(F)F)cn1 ZINC000040515560 174306475 /nfs/dbraw/zinc/30/64/75/174306475.db2.gz UGTBBHMJEKFSIK-SECBINFHSA-N -1 0 280.205 3.183 50 30 CGEARM N#Cc1ccc([O-])c(NC(=O)[C@@H]2CSc3ccccc32)c1 ZINC000096450062 230375804 /nfs/dbraw/zinc/37/58/04/230375804.db2.gz YCPWIADMCGPFAA-GFCCVEGCSA-N -1 0 296.351 3.092 50 30 CGEARM Cc1cccc(S(=O)(=O)[N-]C(=O)C2CCC2)c1Cl ZINC000096494986 230383859 /nfs/dbraw/zinc/38/38/59/230383859.db2.gz UATDULGUOKKLHF-UHFFFAOYSA-N -1 0 287.768 3.094 50 30 CGEARM C=CCc1c(C)nc2c(-c3ccccc3)c(C)[n-]n2c1=O ZINC000013573034 344881089 /nfs/dbraw/zinc/88/10/89/344881089.db2.gz MWGGIXJMECCTFB-UHFFFAOYSA-N -1 0 279.343 3.035 50 30 CGEARM CC(C)C(=O)C(C#N)=C([O-])c1ccc(C(F)(F)F)cc1 ZINC000101635125 185751024 /nfs/dbraw/zinc/75/10/24/185751024.db2.gz YXSVXZMBHTXMQX-LLVKDONJSA-N -1 0 283.249 3.253 50 30 CGEARM CCCNc1c2ccccc2oc(=O)c1/N=C(\C)[O-] ZINC000013496179 368655840 /nfs/dbraw/zinc/65/58/40/368655840.db2.gz PAUCMBDAYBRFKH-UHFFFAOYSA-N -1 0 260.293 3.223 50 30 CGEARM CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)[O-] ZINC000028539106 368886660 /nfs/dbraw/zinc/88/66/60/368886660.db2.gz UYTOHYBIBPDOKX-ZDUSSCGKSA-N -1 0 271.401 3.497 50 30 CGEARM O=[N+]([O-])c1cc(/C=N\[O-])ccc1Oc1ccc(F)cc1 ZINC000100468217 370279502 /nfs/dbraw/zinc/27/95/02/370279502.db2.gz XNWKLFLYESWZIP-NVNXTCNLSA-N -1 0 276.223 3.334 50 30 CGEARM CCC(CC)CS(=O)(=O)[N-]C(=O)[C@H]1CC=CCC1 ZINC000079037114 541919805 /nfs/dbraw/zinc/91/98/05/541919805.db2.gz FSADDUBYQNAVCU-LBPRGKRZSA-N -1 0 273.398 3.065 50 30 CGEARM Cc1ccc(N=Cc2cc([N+](=O)[O-])cc(C)c2[O-])c(O)c1 ZINC000252601277 377641609 /nfs/dbraw/zinc/64/16/09/377641609.db2.gz DZDXEOJCKWGAHF-UHFFFAOYSA-N -1 0 286.287 3.373 50 30 CGEARM CC1=Nc2ccccc2C1=[NH+][N-]c1cccc(C(=O)[O-])c1 ZINC000252626934 393126061 /nfs/dbraw/zinc/12/60/61/393126061.db2.gz RIPIBSMQMUHRPS-UHFFFAOYSA-N -1 0 279.299 3.307 50 30 CGEARM O=C([O-])c1ccccc1CN=NC(=S)Nc1ccccc1 ZINC000005237149 170078443 /nfs/dbraw/zinc/07/84/43/170078443.db2.gz WIYRMWYUCHYYHR-YBEGLDIGSA-N -1 0 299.355 3.117 50 30 CGEARM O=C([O-])c1ccc(NN=Cc2ccnc3ccccc23)cc1 ZINC000005556552 170112852 /nfs/dbraw/zinc/11/28/52/170112852.db2.gz DXWGKCVPDCCDQP-YBFXNURJSA-N -1 0 291.310 3.379 50 30 CGEARM C=CCOc1c(Cl)cc(CC(=O)[O-])cc1Cl ZINC000044125733 175144074 /nfs/dbraw/zinc/14/40/74/175144074.db2.gz OSYCATVFQZSMIH-UHFFFAOYSA-N -1 0 261.104 3.185 50 30 CGEARM CC(=O)Nc1ccc(/N=C/c2cccc([N+](=O)[O-])c2[O-])cc1 ZINC000017186011 278189846 /nfs/dbraw/zinc/18/98/46/278189846.db2.gz PGCIBXPDZXVJLK-CXUHLZMHSA-N -1 0 299.286 3.009 50 30 CGEARM N#CCOc1ccc(C(=O)C=C([O-])c2ccccc2)c(O)c1 ZINC000212526985 623712902 /nfs/dbraw/zinc/71/29/02/623712902.db2.gz DDUFBWPNLJKKIY-RVDMUPIBSA-N -1 0 295.294 3.076 50 30 CGEARM Cc1cc(-c2nc(C)c(C(=O)[O-])cc2C#N)ccc1F ZINC001506418477 937989874 /nfs/dbraw/zinc/98/98/74/937989874.db2.gz YWACKWFLAXNMNK-UHFFFAOYSA-N -1 0 270.263 3.074 50 30 CGEARM N#CC(=C([O-])c1ccncc1)c1nc2ccccc2s1 ZINC000000041636 344854035 /nfs/dbraw/zinc/85/40/35/344854035.db2.gz DTSOWZXTTPXNFG-LLVKDONJSA-N -1 0 279.324 3.181 50 30 CGEARM CC1=Nc2ccccc2C1=[NH+][N-]c1ccc(C(=O)[O-])cc1 ZINC000606347818 348176628 /nfs/dbraw/zinc/17/66/28/348176628.db2.gz ZZWVKHOATKKYNB-UHFFFAOYSA-N -1 0 279.299 3.307 50 30 CGEARM N#CCCNc1c(Cl)cc(Cl)cc1C(=O)[O-] ZINC000002023743 368444775 /nfs/dbraw/zinc/44/47/75/368444775.db2.gz LWBPLKBRCDUCRM-UHFFFAOYSA-N -1 0 259.092 3.017 50 30 CGEARM COc1ccccc1/N=C/c1cc([N+](=O)[O-])ccc1[O-] ZINC000003156187 368493776 /nfs/dbraw/zinc/49/37/76/368493776.db2.gz ZJADZPSMLKKNRK-OQLLNIDSSA-N -1 0 272.260 3.060 50 30 CGEARM COc1ccc(C(=O)/C=C/c2ccccc2OC)c([O-])c1 ZINC000004040095 368528518 /nfs/dbraw/zinc/52/85/18/368528518.db2.gz YSOOAJSZRVJKCW-JXMROGBWSA-N -1 0 284.311 3.306 50 30 biogenic CGEARM [O-]/N=C1/c2ccccc2-c2nnc(-c3ccccc3)cc21 ZINC000013571666 368657967 /nfs/dbraw/zinc/65/79/67/368657967.db2.gz QOXXQCDGXARNAG-JZJYNLBNSA-N -1 0 273.295 3.351 50 30 CGEARM N#Cc1ccccc1Sc1ccc(C(=O)[O-])cc1 ZINC000020075539 368797775 /nfs/dbraw/zinc/79/77/75/368797775.db2.gz KXOKZLLQIKJLJD-UHFFFAOYSA-N -1 0 255.298 3.408 50 30 CGEARM C[C@@H](/N=C/c1cccc([N+](=O)[O-])c1[O-])c1ccccc1 ZINC000027469078 368871484 /nfs/dbraw/zinc/87/14/84/368871484.db2.gz ABBMMDYLCWWMQL-HPUUJOOBSA-N -1 0 270.288 3.481 50 30 CGEARM CC(C)c1csc(C(C#N)=C([O-])c2cscn2)n1 ZINC000076094857 369930206 /nfs/dbraw/zinc/93/02/06/369930206.db2.gz MOKHUOQVCUEOMZ-MRVPVSSYSA-N -1 0 277.374 3.213 50 30 CGEARM CCC[C@@H](C)S(=O)(=O)[N-]C(=O)C[C@H](C)c1ccncc1 ZINC000095443350 370194400 /nfs/dbraw/zinc/19/44/00/370194400.db2.gz NKMXFDUEYCDCDP-NWDGAFQWSA-N -1 0 298.408 3.050 50 30 CGEARM O=[N+]([O-])c1ccc(/N=C/c2cc(Cl)ccc2O)c([O-])c1 ZINC000095471421 370200352 /nfs/dbraw/zinc/20/03/52/370200352.db2.gz ISHFIQRAVRYKFF-VIZOYTHASA-N -1 0 292.678 3.410 50 30 CGEARM CCCCCCCCS(=O)(=O)CCCCC(=O)[O-] ZINC000100243309 370274866 /nfs/dbraw/zinc/27/48/66/370274866.db2.gz MALNLTHYUBRJIA-UHFFFAOYSA-N -1 0 278.414 3.017 50 30 CGEARM O=C(C=C([O-])C(F)(F)F)c1ccc(-n2ccnc2)cc1 ZINC000100497053 370280093 /nfs/dbraw/zinc/28/00/93/370280093.db2.gz UVNBCXCPQIFDMG-KPKJPENVSA-N -1 0 282.221 3.059 50 30 CGEARM Cc1ccsc1C([O-])=C(C#N)c1ccc(F)cn1 ZINC000080417249 541923934 /nfs/dbraw/zinc/92/39/34/541923934.db2.gz JSSUMPZUWDJXCI-SNVBAGLBSA-N -1 0 260.293 3.081 50 30 CGEARM Cc1[n-]n(-c2ccccc2)c(=O)c1N=Nc1ccc(F)cc1 ZINC000252460955 377623519 /nfs/dbraw/zinc/62/35/19/377623519.db2.gz JLGCZYUHZYFOBH-UHFFFAOYSA-N -1 0 296.305 3.016 50 30 CGEARM C=CCNc1nc(-c2cccs2)c(CC(=O)[O-])s1 ZINC000001807276 169758055 /nfs/dbraw/zinc/75/80/55/169758055.db2.gz BYDMLKKSJVJHPA-UHFFFAOYSA-N -1 0 280.374 3.097 50 30 CGEARM CC(C)N=Nc1nc(-c2ccccc2)c(CC(=O)[O-])s1 ZINC000004974132 170047475 /nfs/dbraw/zinc/04/74/75/170047475.db2.gz DVYIODOOKALQFB-UHFFFAOYSA-N -1 0 289.360 3.245 50 30 CGEARM CN(C)/N=C/c1ccc(-c2ccc(Cl)c(C(=O)[O-])c2)o1 ZINC000005477517 170103143 /nfs/dbraw/zinc/10/31/43/170103143.db2.gz YHEZOPIAESEIIK-LZYBPNLTSA-N -1 0 292.722 3.194 50 30 CGEARM N#Cc1c(NC(=O)c2ccccc2[O-])sc2c1CCCC2 ZINC000008869339 170357880 /nfs/dbraw/zinc/35/78/80/170357880.db2.gz NWUYLJCKNAEWIT-UHFFFAOYSA-N -1 0 298.367 3.456 50 30 CGEARM Cc1cc(C#N)ccc1Oc1ccc(C(=O)[O-])cc1 ZINC000048802158 301074626 /nfs/dbraw/zinc/07/46/26/301074626.db2.gz AVGZNBHMWZPESM-UHFFFAOYSA-N -1 0 253.257 3.357 50 30 CGEARM N#C[C@@]1(C(=O)[O-])CC2c3ccccc3C1c1ccccc12 ZINC000000061505 303165203 /nfs/dbraw/zinc/16/52/03/303165203.db2.gz KRSRIVVMHYJUFO-HTWSVDAQSA-N -1 0 275.307 3.262 50 30 CGEARM N#Cc1cc2[n-]c(=S)sc2cc1Br ZINC000065337248 303187021 /nfs/dbraw/zinc/18/70/21/303187021.db2.gz PXRUSVYIVKWKOL-UHFFFAOYSA-N -1 0 271.164 3.219 50 30 CGEARM Cc1ccc(/C(=N\O)c2ccccc2C(=O)[O-])cc1C ZINC000004952315 619225351 /nfs/dbraw/zinc/22/53/51/619225351.db2.gz FTGHNOIYQVRTRL-BMRADRMJSA-N -1 0 269.300 3.228 50 30 CGEARM CCCS(=O)(=O)[N-]C(=O)Cc1ccc2ccccc2c1 ZINC000078868919 345622881 /nfs/dbraw/zinc/62/28/81/345622881.db2.gz VDDSRQHWMISPSU-UHFFFAOYSA-N -1 0 291.372 3.079 50 30 CGEARM COc1ccc(/C=N/c2ccc(C(=O)[O-])cc2)cc1OC ZINC000000491419 368378945 /nfs/dbraw/zinc/37/89/45/368378945.db2.gz GXQAOUFDVRTGGL-LICLKQGHSA-N -1 0 285.299 3.153 50 30 CGEARM S=c1[n-]nc(-c2ccccc2)n1N=Cc1ccccc1 ZINC000001241185 368405185 /nfs/dbraw/zinc/40/51/85/368405185.db2.gz DFCISOWMWAKUDC-LFIBNONCSA-N -1 0 280.356 3.490 50 30 CGEARM CCCCCOc1ccc(C(=O)/C=C/C(=O)[O-])cc1 ZINC000003316896 368502224 /nfs/dbraw/zinc/50/22/24/368502224.db2.gz NWAKIEPNFWITGF-MDZDMXLPSA-N -1 0 262.305 3.079 50 30 CGEARM CC(=NNc1ccc(C(=O)[O-])cc1)c1ccc(F)cc1 ZINC000003909056 368524338 /nfs/dbraw/zinc/52/43/38/368524338.db2.gz PGXHRHXBSJSPCP-YVLHZVERSA-N -1 0 272.279 3.360 50 30 CGEARM C[C@@H](Oc1ccc(Cl)cc1)c1ccc(C#N)c(=O)[n-]1 ZINC000004024516 368527766 /nfs/dbraw/zinc/52/77/66/368527766.db2.gz DDXQMZWLRNLGEA-SECBINFHSA-N -1 0 274.707 3.040 50 30 CGEARM COc1ccccc1/C=C/C(=O)c1ccccc1[O-] ZINC000004252599 368539444 /nfs/dbraw/zinc/53/94/44/368539444.db2.gz SNTIPKTZVAKPOX-ZHACJKMWSA-N -1 0 254.285 3.297 50 30 CGEARM CC(C)COc1ccc(C[C@H](C#N)C(=O)[O-])cc1Cl ZINC000000450631 169643910 /nfs/dbraw/zinc/64/39/10/169643910.db2.gz OBESQQMZAUTTAQ-LLVKDONJSA-N -1 0 281.739 3.142 50 30 CGEARM Cc1ccn2c(C=CC(=O)c3sccc3[O-])cnc2c1 ZINC000221876200 130785790 /nfs/dbraw/zinc/78/57/90/130785790.db2.gz MZGIXNYCEJWTPL-IHWYPQMZSA-N -1 0 284.340 3.306 50 30 CGEARM O=c1oc2ccccc2c([O-])c1C=Nc1cccc(Cl)c1 ZINC000100404397 392265203 /nfs/dbraw/zinc/26/52/03/392265203.db2.gz JUDRRCXCMOMMFY-LCYFTJDESA-N -1 0 299.713 3.438 50 30 CGEARM Cc1ccoc1C(=O)C(C#N)=C([O-])c1cccc(C)c1C ZINC000100779610 397643772 /nfs/dbraw/zinc/64/37/72/397643772.db2.gz IJGZLFWQVGMJAO-CQSZACIVSA-N -1 0 281.311 3.410 50 30 CGEARM CCOc1ccc(/N=C/c2cc([N+](=O)[O-])ccc2[O-])cc1 ZINC000005247639 170078866 /nfs/dbraw/zinc/07/88/66/170078866.db2.gz KERZFWHQJGDXBC-MHWRWJLKSA-N -1 0 286.287 3.450 50 30 CGEARM COc1ccc(OC)c(/C=N/c2ccccc2C(=O)[O-])c1 ZINC000005720307 170132563 /nfs/dbraw/zinc/13/25/63/170132563.db2.gz RIMXPJCTOKKICO-LICLKQGHSA-N -1 0 285.299 3.153 50 30 CGEARM [O-]/N=C/c1cc(Br)cc(C(F)(F)F)c1 ZINC000100014742 295390210 /nfs/dbraw/zinc/39/02/10/295390210.db2.gz IHTCFZSIRFGSFD-YIXHJXPBSA-N -1 0 268.032 3.276 50 30 CGEARM O=C([O-])c1ccccc1C=NNc1ccc(F)cc1F ZINC000254343328 640908749 /nfs/dbraw/zinc/90/87/49/640908749.db2.gz XCUSRJXBUUSEGN-UHFFFAOYSA-N -1 0 276.242 3.109 50 30 CGEARM O=[N+]([O-])c1cccc(/C=N/c2ccc(F)cc2)c1[O-] ZINC000000246128 368324736 /nfs/dbraw/zinc/32/47/36/368324736.db2.gz IUCALAJYROBRFD-OVCLIPMQSA-N -1 0 260.224 3.190 50 30 CGEARM CC(=NNc1ccccc1)c1ccccc1C(=O)[O-] ZINC000004051013 368528440 /nfs/dbraw/zinc/52/84/40/368528440.db2.gz CRAXNVSMZGHDOX-WJDWOHSUSA-N -1 0 254.289 3.221 50 30 CGEARM Cc1cc(=O)oc2c1ccc([O-])c2C(=O)/C=C/c1ccco1 ZINC000004648792 368554959 /nfs/dbraw/zinc/55/49/59/368554959.db2.gz GMDPLDDAFWUMMY-GQCTYLIASA-N -1 0 296.278 3.296 50 30 CGEARM C[C@@H](/N=C/c1cc([N+](=O)[O-])ccc1[O-])c1ccccc1 ZINC000017353590 368732178 /nfs/dbraw/zinc/73/21/78/368732178.db2.gz JZPRNODNPCZPRF-HPUUJOOBSA-N -1 0 270.288 3.481 50 30 CGEARM CCNc1c2ccccc2oc(=O)c1/N=C(\[O-])C1CC1 ZINC000028048995 368880876 /nfs/dbraw/zinc/88/08/76/368880876.db2.gz BWYUXWZZOJKJDQ-UHFFFAOYSA-N -1 0 272.304 3.223 50 30 CGEARM CSc1cc(C([O-])=C(C#N)c2nc(C)cs2)ccn1 ZINC000097048951 370219271 /nfs/dbraw/zinc/21/92/71/370219271.db2.gz GNJOXKMMBUJHHQ-JTQLQIEISA-N -1 0 289.385 3.059 50 30 CGEARM CCC(CC)S(=O)(=O)[N-]C(=O)CC1CCCC1 ZINC000079102202 541919635 /nfs/dbraw/zinc/91/96/35/541919635.db2.gz FBPYVDOLUMESDJ-UHFFFAOYSA-N -1 0 261.387 3.042 50 30 CGEARM CCC(CC)S(=O)(=O)[N-]C(=O)Cc1ccccc1C ZINC000073837518 392213236 /nfs/dbraw/zinc/21/32/36/392213236.db2.gz ORQUOOGZWRYVHS-UHFFFAOYSA-N -1 0 283.393 3.012 50 30 CGEARM O=[N+]([O-])c1cccc(/C=N/c2cccc(F)c2)c1[O-] ZINC000004705175 170002487 /nfs/dbraw/zinc/00/24/87/170002487.db2.gz HJOCQTRICGGSFB-OVCLIPMQSA-N -1 0 260.224 3.190 50 30 CGEARM CC(=NNc1ccccc1C(=O)[O-])c1cccs1 ZINC000004738379 170008115 /nfs/dbraw/zinc/00/81/15/170008115.db2.gz PVYNOWWRJCXAPI-ZROIWOOFSA-N -1 0 260.318 3.282 50 30 CGEARM N#Cc1c(=O)[n-]sc1Nc1ccccc1C(F)(F)F ZINC000015924356 170682172 /nfs/dbraw/zinc/68/21/72/170682172.db2.gz RVAGAHLIJPXBEV-UHFFFAOYSA-N -1 0 285.250 3.483 50 30 CGEARM COc1cc2c(c3ccccc13)CCC(C=O)=C2[O-] ZINC000004532766 295031694 /nfs/dbraw/zinc/03/16/94/295031694.db2.gz NMWSZWJRVMRYFE-KTKRTIGZSA-N -1 0 254.285 3.419 50 30 CGEARM N#Cc1c(=O)[n-]c(C2CC2)c(Cl)c1C(F)(F)F ZINC000022995886 303177825 /nfs/dbraw/zinc/17/78/25/303177825.db2.gz RFOJMEFNCVUACY-UHFFFAOYSA-N -1 0 262.618 3.208 50 30 CGEARM N#Cc1ccccc1Sc1ccccc1C(=O)[O-] ZINC000000056760 303208264 /nfs/dbraw/zinc/20/82/64/303208264.db2.gz FMGHXZOIAXNGOL-UHFFFAOYSA-N -1 0 255.298 3.408 50 30 CGEARM N#Cc1ccc([O-])c(NC(=O)[C@H]2CSc3ccccc32)c1 ZINC000096450063 230375727 /nfs/dbraw/zinc/37/57/27/230375727.db2.gz YCPWIADMCGPFAA-LBPRGKRZSA-N -1 0 296.351 3.092 50 30 CGEARM O=C([O-])c1cccc(N=NC=CCc2ccccc2)c1 ZINC000606443544 348184306 /nfs/dbraw/zinc/18/43/06/348184306.db2.gz CCZSNDTXFKQNMH-HPQKFPEESA-N -1 0 266.300 3.496 50 30 CGEARM N#Cc1ccccc1[N-]S(=O)(=O)c1ccc(Cl)cc1 ZINC000000155049 368304965 /nfs/dbraw/zinc/30/49/65/368304965.db2.gz BJSOPJKWODGYRE-UHFFFAOYSA-N -1 0 292.747 3.012 50 30 CGEARM O=C(CC1=C([O-])c2ccccc2C(=O)C1=O)c1ccccc1 ZINC000000433350 368365410 /nfs/dbraw/zinc/36/54/10/368365410.db2.gz OEKUAUCYHHOPGS-UHFFFAOYSA-N -1 0 292.290 3.151 50 30 biogenic CGEARM C=CCSc1nc(-c2cccc(OC)c2)c(C#N)c(=O)[n-]1 ZINC000002758497 368475196 /nfs/dbraw/zinc/47/51/96/368475196.db2.gz NPAVQKOIRTUGON-UHFFFAOYSA-N -1 0 299.355 3.008 50 30 CGEARM COc1ccc(C(=O)/C=C/c2ccccc2F)c([O-])c1 ZINC000004279053 368541201 /nfs/dbraw/zinc/54/12/01/368541201.db2.gz QLUANDVFMYNJND-RMKNXTFCSA-N -1 0 272.275 3.436 50 30 CGEARM C=CCOc1cccc(NC(=O)c2ccccc2C(=O)[O-])c1 ZINC000012137999 368604124 /nfs/dbraw/zinc/60/41/24/368604124.db2.gz PWTDOZBDGAQVRR-UHFFFAOYSA-N -1 0 297.310 3.202 50 30 CGEARM O=C([O-])c1ccccc1C(=O)/C=C/c1ccc2c(c1)OCO2 ZINC000012249737 368606610 /nfs/dbraw/zinc/60/66/10/368606610.db2.gz PYZYAUZECQHRHH-FNORWQNLSA-N -1 0 296.278 3.010 50 30 CGEARM N#Cc1ccc(Cn2c(C(=O)[O-])cc3ccccc32)cc1 ZINC000016941705 368722922 /nfs/dbraw/zinc/72/29/22/368722922.db2.gz LRYAZCDJSGRWQZ-UHFFFAOYSA-N -1 0 276.295 3.259 50 30 CGEARM Cc1[n-]n(-c2ccccc2)c(=O)c1C=Nc1ccccn1 ZINC000018213087 368741813 /nfs/dbraw/zinc/74/18/13/368741813.db2.gz XISFMIOZQHQMNS-WQRHYEAKSA-N -1 0 278.315 3.032 50 30 CGEARM N#Cc1ccc(C(=O)[O-])nc1/C=C\c1cccc(Cl)c1 ZINC000222075984 376229947 /nfs/dbraw/zinc/22/99/47/376229947.db2.gz YHZCKUDZLMJERT-XQRVVYSFSA-N -1 0 284.702 3.475 50 30 CGEARM CC1=C(C#N)C(=O)[N-]C(=O)C1=NNc1ccccc1 ZINC000253531942 377697480 /nfs/dbraw/zinc/69/74/80/377697480.db2.gz OIMRCLBUTPELBG-UHFFFAOYSA-N -1 0 254.249 3.088 50 30 CGEARM CC1=Nc2ccccc2C1=[NH+][N-]c1ccccc1C(=O)[O-] ZINC000012377639 391929296 /nfs/dbraw/zinc/92/92/96/391929296.db2.gz IHHIEJRCFVYQSI-CYVLTUHYSA-N -1 0 279.299 3.307 50 30 CGEARM Cc1cc(C(=O)[O-])ccc1NC=C1CCC[C@@H](C)C1=O ZINC000000531126 301154881 /nfs/dbraw/zinc/15/48/81/301154881.db2.gz GLDFXSBXUAWNSW-QQMDNXKGSA-N -1 0 273.332 3.378 50 30 CGEARM CCC(N=Nc1ccc(C(=O)[O-])cc1)c1ccc(O)cc1 ZINC000254482922 640912033 /nfs/dbraw/zinc/91/20/33/640912033.db2.gz HPBINUNUQWVBPQ-UHFFFAOYSA-N -1 0 284.315 3.317 50 30 CGEARM N#Cc1cc(-c2ncc(C(F)(F)F)cc2Cl)c[n-]c1=O ZINC000004024509 283085983 /nfs/dbraw/zinc/08/59/83/283085983.db2.gz ZGVGCFYLRVIOOS-UHFFFAOYSA-N -1 0 299.639 3.393 50 30 CGEARM N#Cc1ccccc1COc1ccc(/C=C/C(=O)[O-])cc1 ZINC000004419150 368546379 /nfs/dbraw/zinc/54/63/79/368546379.db2.gz LTFRCHSGSRBZFN-JXMROGBWSA-N -1 0 279.295 3.235 50 30 CGEARM CO/N=C1/CC(C)(C)Cc2c(C(=O)[O-])sc(SC)c21 ZINC000033384545 368963117 /nfs/dbraw/zinc/96/31/17/368963117.db2.gz KERJGHSUGUKVNJ-ZSOIEALJSA-N -1 0 299.417 3.491 50 30 CGEARM CCCCCCCC[S@](=O)CCCCC(=O)[O-] ZINC000100246029 370274693 /nfs/dbraw/zinc/27/46/93/370274693.db2.gz CLOFVXGPZXCKLU-QGZVFWFLSA-N -1 0 262.415 3.351 50 30 CGEARM CCC[C@H](C)CS(=O)(=O)[N-]C(=O)[C@@H]1CC=CCC1 ZINC000079029219 541919658 /nfs/dbraw/zinc/91/96/58/541919658.db2.gz GDLNTUGALRIVCN-NWDGAFQWSA-N -1 0 273.398 3.065 50 30 CGEARM N#Cc1cnccc1/C=C/c1ccc([O-])c(Cl)c1 ZINC000336157669 375734514 /nfs/dbraw/zinc/73/45/14/375734514.db2.gz WCGCXKNVGWFDGD-HNQUOIGGSA-N -1 0 256.692 3.483 50 30 CGEARM Cc1csc(C(C#N)=C([O-])C=C2CC[C@@H](C)C2)n1 ZINC000229865417 376474955 /nfs/dbraw/zinc/47/49/55/376474955.db2.gz FSXOHQCPDGXNQE-MPTDSNNDSA-N -1 0 260.362 3.374 50 30 CGEARM O=C([O-])c1ccc(/C=C2\Cc3ccccc3C2=O)cc1 ZINC000006340209 304231948 /nfs/dbraw/zinc/23/19/48/304231948.db2.gz ZKHJNABQNGURHC-NTEUORMPSA-N -1 0 264.280 3.207 50 30 CGEARM CC1=Nc2ccccc2C1=[NH+][N-]c1cccc(C(=O)[O-])c1 ZINC000100507475 392266813 /nfs/dbraw/zinc/26/68/13/392266813.db2.gz RIPIBSMQMUHRPS-XDJHFCHBSA-N -1 0 279.299 3.307 50 30 CGEARM Cc1csc(C(C#N)=C([O-])c2oc(C3CC3)nc2C)n1 ZINC000329510303 392685862 /nfs/dbraw/zinc/68/58/62/392685862.db2.gz JZSNQMMWLGXWTR-SNVBAGLBSA-N -1 0 287.344 3.115 50 30 CGEARM COc1ccc(C([O-])=C(C#N)C(=O)CC(C)(C)C)cc1 ZINC000103503133 397648572 /nfs/dbraw/zinc/64/85/72/397648572.db2.gz JBKAWCUPTHKTSF-CYBMUJFWSA-N -1 0 273.332 3.023 50 30 CGEARM Cc1ccc(C(=O)[O-])cc1Nc1ccc([N+](=O)[O-])cc1C#N ZINC000008780383 170355608 /nfs/dbraw/zinc/35/56/08/170355608.db2.gz DZKLUBUQITZLCZ-UHFFFAOYSA-N -1 0 297.270 3.217 50 30 CGEARM Cc1ccccc1/C=N/N=c1\[n-]nc(Cl)c2ccccc21 ZINC000001242835 302076638 /nfs/dbraw/zinc/07/66/38/302076638.db2.gz GEBDFQRYEICICR-VCHYOVAHSA-N -1 0 296.761 3.460 50 30 CGEARM C=CCCC(=O)N[C@@H](CC(=O)[O-])c1ccc(Cl)c(F)c1 ZINC000097036495 185166622 /nfs/dbraw/zinc/16/66/22/185166622.db2.gz FWXRMNTWSIMODS-LBPRGKRZSA-N -1 0 299.729 3.077 50 30 CGEARM COc1ccc(/C=N/c2cccc(C(=O)[O-])c2)cc1 ZINC000000295965 368334669 /nfs/dbraw/zinc/33/46/69/368334669.db2.gz USBKEPSOHLWFGK-MHWRWJLKSA-N -1 0 255.273 3.144 50 30 CGEARM N#Cc1nc(N=Nc2c(O)ccc3ccccc32)[n-]c1C#N ZINC000004817939 368558265 /nfs/dbraw/zinc/55/82/65/368558265.db2.gz UWLIEDSQMWBHAX-QZQOTICOSA-N -1 0 288.270 3.427 50 30 CGEARM COc1ccc(/C=N/c2ccc([N+](=O)[O-])cc2[O-])cc1 ZINC000018118002 368739504 /nfs/dbraw/zinc/73/95/04/368739504.db2.gz UCPKDZRIVQBHHI-OQLLNIDSSA-N -1 0 272.260 3.060 50 30 CGEARM COc1cccc(/C=N/[O-])c1OCc1ccccc1 ZINC000018190095 368742156 /nfs/dbraw/zinc/74/21/56/368742156.db2.gz QHPDDALWSCCFRP-MHWRWJLKSA-N -1 0 257.289 3.082 50 30 CGEARM O=C(C=C([O-])C(F)(F)F)c1ccc(-n2ccnc2)cc1 ZINC000101372126 370288943 /nfs/dbraw/zinc/28/89/43/370288943.db2.gz UVNBCXCPQIFDMG-GHXNOFRVSA-N -1 0 282.221 3.059 50 30 CGEARM CCC[C@@H](C)S(=O)(=O)[N-]C(=O)C[C@@H](C)c1ccncc1 ZINC000095443348 256880660 /nfs/dbraw/zinc/88/06/60/256880660.db2.gz NKMXFDUEYCDCDP-VXGBXAGGSA-N -1 0 298.408 3.050 50 30 CGEARM N#Cc1ccc(C(=O)CSc2ccccc2C(=O)[O-])cc1 ZINC000003256214 169872681 /nfs/dbraw/zinc/87/26/81/169872681.db2.gz GXBVRVLHHXKNRJ-UHFFFAOYSA-N -1 0 297.335 3.231 50 30 CGEARM C=CCn1c([C@@H](CC(C)C)C[C@@H](C)O)n[nH]c1=S ZINC000005817342 170142863 /nfs/dbraw/zinc/14/28/63/170142863.db2.gz LEGLSVUVSHFHNC-MNOVXSKESA-N -1 0 269.414 3.027 50 30 CGEARM C=CCn1c([C@H](CC(C)C)C[C@@H](C)O)n[nH]c1=S ZINC000005817358 170143015 /nfs/dbraw/zinc/14/30/15/170143015.db2.gz LEGLSVUVSHFHNC-GHMZBOCLSA-N -1 0 269.414 3.027 50 30 CGEARM N#C[C@@H](Cc1ccccc1C(=O)[O-])c1ccccc1 ZINC000044126003 175144119 /nfs/dbraw/zinc/14/41/19/175144119.db2.gz QUONWPHRSKSQCC-CQSZACIVSA-N -1 0 251.285 3.235 50 30 CGEARM Cc1cc(C)c(O)c(/N=C/c2cccc([N+](=O)[O-])c2[O-])c1 ZINC000000243543 301190249 /nfs/dbraw/zinc/19/02/49/301190249.db2.gz NFIQXBAGLNDXPO-LZYBPNLTSA-N -1 0 286.287 3.373 50 30 CGEARM Cc1cccc(C([O-])=C(C#N)C(=O)CCc2ccco2)c1C ZINC000100779601 185724963 /nfs/dbraw/zinc/72/49/63/185724963.db2.gz GFGYPGQYCKVGBU-MRXNPFEDSA-N -1 0 295.338 3.421 50 30 CGEARM O=C([O-])/C(F)=C(/F)C(F)(C(F)(F)F)C(F)(F)F ZINC000100042122 304023356 /nfs/dbraw/zinc/02/33/56/304023356.db2.gz TWDHAMRDYDLSPH-UPHRSURJSA-N -1 0 276.054 3.055 50 30 CGEARM N#CC(=C([O-])c1cccs1)c1nc2ccccc2o1 ZINC000003192105 368496148 /nfs/dbraw/zinc/49/61/48/368496148.db2.gz QUSVHJPDAZGLML-SECBINFHSA-N -1 0 268.297 3.379 50 30 CGEARM CC(C)(C)Sc1ccc(/C=N/[O-])cc1[N+](=O)[O-] ZINC000015986932 368705697 /nfs/dbraw/zinc/70/56/97/368705697.db2.gz MYBOQGPFOAQQJY-KPKJPENVSA-N -1 0 254.311 3.294 50 30 CGEARM N#Cc1ccc(Sc2ccccc2C(=O)[O-])cc1 ZINC000019867371 368774339 /nfs/dbraw/zinc/77/43/39/368774339.db2.gz ZVTYIGKNUARQDN-UHFFFAOYSA-N -1 0 255.298 3.408 50 30 CGEARM CCCCCCCCC1C(=O)N=C(SCC)N=C1[O-] ZINC000059103747 369578139 /nfs/dbraw/zinc/57/81/39/369578139.db2.gz GEDAPHCDRLVCRB-UHFFFAOYSA-N -1 0 284.425 3.491 50 30 CGEARM CC(=NNc1ccccc1C(=O)[O-])c1ccc(F)c(F)c1 ZINC000003909162 169924154 /nfs/dbraw/zinc/92/41/54/169924154.db2.gz MFMXCBBWXQPIEC-NVMNQCDNSA-N -1 0 290.269 3.499 50 30 CGEARM Cc1ccc(-c2cc(-c3ccco3)c(C#N)c(=O)[n-]2)cc1 ZINC000008653402 170343925 /nfs/dbraw/zinc/34/39/25/170343925.db2.gz DZDATXSRPCXDQF-UHFFFAOYSA-N -1 0 276.295 3.482 50 30 CGEARM Cc1ccccc1C#Cc1ccc(CCC(=O)[O-])cc1 ZINC000040845846 302077353 /nfs/dbraw/zinc/07/73/53/302077353.db2.gz FODHWOBAQBTTFS-UHFFFAOYSA-N -1 0 264.324 3.412 50 30 in-vitro CGEARM COc1ccc(C(=O)[O-])nc1-c1ccc(C(C)(C)C#N)cc1 ZINC000534583457 328312733 /nfs/dbraw/zinc/31/27/33/328312733.db2.gz ZXAPPXUQOQIVLI-UHFFFAOYSA-N -1 0 296.326 3.257 50 30 CGEARM O=C(/C=N/[O-])Nc1cc(Cl)c(Cl)cc1Cl ZINC000006495055 328752767 /nfs/dbraw/zinc/75/27/67/328752767.db2.gz NPRMLBHENAYKIM-KGVSQERTSA-N -1 0 267.499 3.045 50 30 CGEARM COc1ccc(C(C)=NNc2cccc(C(=O)[O-])c2)cc1 ZINC000254489678 640912160 /nfs/dbraw/zinc/91/21/60/640912160.db2.gz FIXOAPDTKNSWPX-UHFFFAOYSA-N -1 0 284.315 3.230 50 30 CGEARM CC(C)S(=O)(=O)[N-]C(=O)[C@H](C)c1ccc(Cl)s1 ZINC000079023949 345628811 /nfs/dbraw/zinc/62/88/11/345628811.db2.gz USSZTUIIHADMSC-SSDOTTSWSA-N -1 0 295.813 3.200 50 30 CGEARM Cc1ccc(O)c(C(=O)C/C(=N\[O-])C(F)(F)C(F)F)c1 ZINC000100784913 185725746 /nfs/dbraw/zinc/72/57/46/185725746.db2.gz JEZDXZZLRHFUPT-LICLKQGHSA-N -1 0 293.216 3.004 50 30 CGEARM O=C(/C=C/c1cccc([N+](=O)[O-])c1)c1ccccc1[O-] ZINC000003897186 368523772 /nfs/dbraw/zinc/52/37/72/368523772.db2.gz JIPHTRVDCNBHOR-CMDGGOBGSA-N -1 0 269.256 3.197 50 30 biogenic CGEARM O=C1c2ccccc2C([O-])=C1c1cc(=O)c2ccccc2[nH]1 ZINC000018144392 368739769 /nfs/dbraw/zinc/73/97/69/368739769.db2.gz HTWRAMBFNAAKQW-UHFFFAOYSA-N -1 0 289.290 3.151 50 30 CGEARM CC(C)=CC(=O)[N-]S(=O)(=O)Cc1ccccc1Cl ZINC000083791927 370009811 /nfs/dbraw/zinc/00/98/11/370009811.db2.gz AKAKBKMTPDNMNX-UHFFFAOYSA-N -1 0 287.768 3.093 50 30 CGEARM Cc1[n-]n(-c2ccccc2)c(=O)c1C=Nc1cccc(C)n1 ZINC000252628828 377643173 /nfs/dbraw/zinc/64/31/73/377643173.db2.gz SYSVSLRSHXFSAX-UHFFFAOYSA-N -1 0 292.342 3.340 50 30 CGEARM CCOc1cc(Br)c(C=NO)cc1OCC ZINC000252632246 377645483 /nfs/dbraw/zinc/64/54/83/377645483.db2.gz VRIXXITXYZHAHX-UHFFFAOYSA-N -1 0 288.141 3.055 50 30 CGEARM C=C1C(=NNc2cccc(C)c2)C(=O)N=C([O-])C1C#N ZINC000253532039 377696881 /nfs/dbraw/zinc/69/68/81/377696881.db2.gz PSTXMNJURSNPTF-UHFFFAOYSA-N -1 0 268.276 3.397 50 30 CGEARM CCCCCCCCCC(=O)N1CCC[C@H]1C(=O)[O-] ZINC000002023354 391913332 /nfs/dbraw/zinc/91/33/32/391913332.db2.gz XJCKRPACPPFSJT-ZDUSSCGKSA-N -1 0 269.385 3.203 50 30 CGEARM Cn1c(Cl)cnc1/C=C/C(=O)c1cc(Cl)ccc1[O-] ZINC000004791028 170017769 /nfs/dbraw/zinc/01/77/69/170017769.db2.gz HOFXWHWZEHOWPR-SNAWJCMRSA-N -1 0 297.141 3.329 50 30 CGEARM Cc1ccc(C(=O)/C=C/c2ccc3c(c2)OCCO3)c([O-])c1 ZINC000004812419 170021083 /nfs/dbraw/zinc/02/10/83/170021083.db2.gz MWPXDVWWQPZEOC-ZZXKWVIFSA-N -1 0 296.322 3.368 50 30 CGEARM CCc1cccc(C)c1NC(=S)N1CCC[C@@H]1C(=O)[O-] ZINC000008830018 170357135 /nfs/dbraw/zinc/35/71/35/170357135.db2.gz JCZQMVQIPRFRGS-GFCCVEGCSA-N -1 0 292.404 3.024 50 30 CGEARM CS(=O)(=O)[N-]C(=O)CC1CCC(c2ccccc2)CC1 ZINC000078715017 177374920 /nfs/dbraw/zinc/37/49/20/177374920.db2.gz QOKWHOVMAJENOC-UHFFFAOYSA-N -1 0 295.404 3.267 50 30 CGEARM O=C([O-])c1cccc(C(F)(F)C(F)(F)C(F)(F)F)n1 ZINC000306145788 328757360 /nfs/dbraw/zinc/75/73/60/328757360.db2.gz QHCCCDFTZUSOOL-UHFFFAOYSA-N -1 0 291.122 3.069 50 30 CGEARM CCCCCCCCNC(=O)[C@@H]1CCCC[C@@H]1C(=O)[O-] ZINC000002086060 520033693 /nfs/dbraw/zinc/03/36/93/520033693.db2.gz IFNLYGSCKFFSEF-KGLIPLIRSA-N -1 0 283.412 3.354 50 30 CGEARM Cc1nc(C([O-])=C(C#N)c2nc3ccccc3o2)cs1 ZINC000049417167 526660071 /nfs/dbraw/zinc/66/00/71/526660071.db2.gz LRKIGIAVHBZFKG-SECBINFHSA-N -1 0 283.312 3.083 50 30 CGEARM CCCCc1cc(=O)oc2c(C)c([O-])c(/C(C)=N/O)cc12 ZINC000888088396 619233124 /nfs/dbraw/zinc/23/31/24/619233124.db2.gz VVRHQEZZQXUIMO-LICLKQGHSA-N -1 0 289.331 3.348 50 30 CGEARM Cc1cc(S(=O)(=O)[N-]C(=O)C2CCCCC2)c(C)o1 ZINC000097035227 185157574 /nfs/dbraw/zinc/15/75/74/185157574.db2.gz DCNHWUCWSURXGC-UHFFFAOYSA-N -1 0 285.365 3.122 50 30 CGEARM C[C@@H](C(=O)[N-]S(=O)(=O)CC1CCCC1)c1ccccc1 ZINC000097098218 345907190 /nfs/dbraw/zinc/90/71/90/345907190.db2.gz UZXLUTJRMCLKSJ-GFCCVEGCSA-N -1 0 295.404 3.267 50 30 CGEARM CC([O-])=C1C(=O)c2cc(Cl)c(Cl)cc2C1=O ZINC000000086069 368285468 /nfs/dbraw/zinc/28/54/68/368285468.db2.gz BKZQZHGCZHKFMW-UHFFFAOYSA-N -1 0 257.072 3.048 50 30 CGEARM S=c1[n-]nc(-c2ccco2)n1N=Cc1ccccc1 ZINC000001242504 368405101 /nfs/dbraw/zinc/40/51/01/368405101.db2.gz WTFCTCAZBGMWSF-NTEUORMPSA-N -1 0 270.317 3.083 50 30 CGEARM C#C[C@](C)(CC)OC([O-])=NC(=O)c1ccccc1Cl ZINC000002161451 368447941 /nfs/dbraw/zinc/44/79/41/368447941.db2.gz ALHGPESJTIVKJV-CQSZACIVSA-N -1 0 279.723 3.008 50 30 CGEARM Cc1ccc(/C=C/C(=O)c2ccc(O)c(C(=O)[O-])c2)cc1 ZINC000004528902 368549793 /nfs/dbraw/zinc/54/97/93/368549793.db2.gz XTKZRILBJPSWDU-SOFGYWHQSA-N -1 0 282.295 3.295 50 30 CGEARM COc1ccccc1C(=O)/C=C/c1ccc(C(=O)[O-])cc1 ZINC000013343386 368651744 /nfs/dbraw/zinc/65/17/44/368651744.db2.gz RCCFLDLCYWIALQ-DHZHZOJOSA-N -1 0 282.295 3.290 50 30 CGEARM O=CC(N=Nc1ccccc1)=C([O-])c1ccc(Cl)cc1 ZINC000015987529 368706491 /nfs/dbraw/zinc/70/64/91/368706491.db2.gz ZOUWBNSRSMCLFY-NBVRZTHBSA-N -1 0 286.718 3.190 50 30 CGEARM COc1ccc(/C=C\C(=O)c2cc([N+](=O)[O-])ccc2[O-])cc1 ZINC000033374038 368964157 /nfs/dbraw/zinc/96/41/57/368964157.db2.gz CVIUOQUFJVUJFY-YWEYNIOJSA-N -1 0 299.282 3.205 50 30 CGEARM CN(/C=C/C(=O)c1ccccc1[O-])Cc1ccccc1 ZINC000096137235 370204608 /nfs/dbraw/zinc/20/46/08/370204608.db2.gz HUKYIGSLEFJTSD-VAWYXSNFSA-N -1 0 267.328 3.221 50 30 CGEARM Cc1[n-]n(-c2ccccc2)c(=O)c1N=Nc1ccc(F)cc1 ZINC000100298878 370275558 /nfs/dbraw/zinc/27/55/58/370275558.db2.gz JLGCZYUHZYFOBH-XDJHFCHBSA-N -1 0 296.305 3.016 50 30 CGEARM C[C@@H](Cc1cccc(Cl)c1)C(=O)NCCCC(=O)[O-] ZINC000328596177 374369098 /nfs/dbraw/zinc/36/90/98/374369098.db2.gz VYAHWHYOPALJAE-JTQLQIEISA-N -1 0 283.755 3.340 50 30 CGEARM CC([O-])=C1C(=O)c2ccccc2[C@H](Cc2ccccc2)C1=O ZINC000253406627 377688474 /nfs/dbraw/zinc/68/84/74/377688474.db2.gz UUKSDTDSXOYIET-INIZCTEOSA-N -1 0 292.334 3.454 50 30 CGEARM O=C([O-])c1cc(N=NC2CCCC2)ccc1Cl ZINC000004926342 170041582 /nfs/dbraw/zinc/04/15/82/170041582.db2.gz JWSYDNYDPRLRFS-UHFFFAOYSA-N -1 0 252.701 3.380 50 30 CGEARM O=C([O-])c1ccc(NN=Cc2ccc3ncccc3c2)cc1 ZINC000005516573 170107117 /nfs/dbraw/zinc/10/71/17/170107117.db2.gz IOHLOODRGXFUDM-YBFXNURJSA-N -1 0 291.310 3.379 50 30 CGEARM Cc1ccc(C)n1[C@@H](CC(=O)[O-])c1ccc(C#N)cc1 ZINC000006301735 170189389 /nfs/dbraw/zinc/18/93/89/170189389.db2.gz UZMDHQWSNYPCBC-HNNXBMFYSA-N -1 0 268.316 3.041 50 30 CGEARM Cc1cc(C)c(NC(=S)N2CCC[C@H]2C(=O)[O-])c(C)c1 ZINC000008830021 301161136 /nfs/dbraw/zinc/16/11/36/301161136.db2.gz ICWKVGRTVCPLFT-LBPRGKRZSA-N -1 0 292.404 3.078 50 30 CGEARM Cc1csc(C(C#N)=C([O-])C=C2CC[C@@H](C)C2)n1 ZINC000084268008 566882488 /nfs/dbraw/zinc/88/24/88/566882488.db2.gz FSXOHQCPDGXNQE-LTWGTNGVSA-N -1 0 260.362 3.374 50 30 CGEARM CC(=O)C=C(C)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000103438850 637975340 /nfs/dbraw/zinc/97/53/40/637975340.db2.gz ZTBXLFNZQHSNEX-PXCFYTHVSA-N -1 0 286.331 3.086 50 30 CGEARM O=C(CC1=CCCCC1)[N-]S(=O)(=O)c1cccc(F)c1 ZINC000096442702 230373431 /nfs/dbraw/zinc/37/34/31/230373431.db2.gz MPNVKHKETBWGJA-UHFFFAOYSA-N -1 0 297.351 3.361 50 30 CGEARM Cc1ccoc1C(=O)C(C#N)=C([O-])c1cccc(C)c1C ZINC000100779614 185724697 /nfs/dbraw/zinc/72/46/97/185724697.db2.gz IJGZLFWQVGMJAO-AWEZNQCLSA-N -1 0 281.311 3.410 50 30 CGEARM N#Cc1c(=O)[n-]c2c(c1-c1ccncc1)CCc1ccccc1-2 ZINC000002523215 283072099 /nfs/dbraw/zinc/07/20/99/283072099.db2.gz FBKDBPHOQQNTOQ-UHFFFAOYSA-N -1 0 299.333 3.074 50 30 CGEARM O=C([N-]S(=O)(=O)c1ccccc1)c1cccc(Cl)c1 ZINC000000267737 368328161 /nfs/dbraw/zinc/32/81/61/368328161.db2.gz DJSQINVZCPTFCW-UHFFFAOYSA-N -1 0 295.747 3.034 50 30 CGEARM COc1ccccc1/C=C/C(=O)c1ccc(O)cc1[O-] ZINC000004252570 368539275 /nfs/dbraw/zinc/53/92/75/368539275.db2.gz ODLVGCCGMXGMGZ-RMKNXTFCSA-N -1 0 270.284 3.003 50 30 biogenic,in-vitro CGEARM CCCCC(=O)[N-]S(=O)(=O)Cc1ccccc1Cl ZINC000083792015 370009539 /nfs/dbraw/zinc/00/95/39/370009539.db2.gz UQZFXJDLGMHKFU-UHFFFAOYSA-N -1 0 289.784 3.317 50 30 CGEARM CC(C)C[C@@H](C)S(=O)(=O)[N-]C(=O)[C@@H]1Cc2ccccc21 ZINC000095404987 370183689 /nfs/dbraw/zinc/18/36/89/370183689.db2.gz PALBVTSSKBDKRS-BXUZGUMPSA-N -1 0 295.404 3.047 50 30 CGEARM Cc1cc(-c2ccccc2)sc1C(=O)CC(=O)C(=O)[O-] ZINC000100567181 370280726 /nfs/dbraw/zinc/28/07/26/370280726.db2.gz WJVBTHHRPPKGSN-WQLSENKSSA-N -1 0 288.324 3.433 50 30 CGEARM Cc1cc([N+](=O)[O-])cc(/N=C/c2ccccc2O)c1[O-] ZINC000102417422 370303997 /nfs/dbraw/zinc/30/39/97/370303997.db2.gz AYRHTLXSXUEZJJ-OVCLIPMQSA-N -1 0 272.260 3.065 50 30 CGEARM COc1ccc(C(=O)C=CNc2cccc(C(=O)[O-])c2)cc1 ZINC000000457184 169645516 /nfs/dbraw/zinc/64/55/16/169645516.db2.gz DDSFSUXALANNJO-MDZDMXLPSA-N -1 0 297.310 3.202 50 30 CGEARM C=CCN1c2ccccc2C(=O)[C@H](c2ccccc2)C1=O ZINC000071771126 392190996 /nfs/dbraw/zinc/19/09/96/392190996.db2.gz BIGJBQFOZAMKDI-INIZCTEOSA-N -1 0 277.323 3.186 50 30 CGEARM Cc1ccc(C([O-])=C(C#N)C(=O)[C@H]2CC=CCC2)s1 ZINC000100871600 397644207 /nfs/dbraw/zinc/64/42/07/397644207.db2.gz XCLPFZUPOGIZGN-NWDGAFQWSA-N -1 0 273.357 3.304 50 30 CGEARM N#Cc1c(=O)[n-]c2c(c1-c1cccnc1)CCc1ccccc1-2 ZINC000000159940 279493275 /nfs/dbraw/zinc/49/32/75/279493275.db2.gz MNPWIVQAIPFUNA-UHFFFAOYSA-N -1 0 299.333 3.074 50 30 CGEARM Cc1ccc(N=Cc2c([O-])c3ccccc3oc2=O)cc1F ZINC000100642460 301622305 /nfs/dbraw/zinc/62/23/05/301622305.db2.gz SZUIVSXTTBWBLL-LCYFTJDESA-N -1 0 297.285 3.232 50 30 CGEARM C=C1C(=NNc2cccc(C)c2)C(=O)N=C([O-])C1C#N ZINC000101956069 185763799 /nfs/dbraw/zinc/76/37/99/185763799.db2.gz PSTXMNJURSNPTF-ISLYRVAYSA-N -1 0 268.276 3.397 50 30 CGEARM O=C([O-])c1ccc(/C=C\C(=O)c2ccccc2)cc1 ZINC000108081553 186203163 /nfs/dbraw/zinc/20/31/63/186203163.db2.gz BFLGEZGYYCQWRT-FLIBITNWSA-N -1 0 252.269 3.281 50 30 CGEARM O=[N+]([O-])c1cccc(/C=N/c2cc(Cl)ccc2O)c1[O-] ZINC000000262047 368326840 /nfs/dbraw/zinc/32/68/40/368326840.db2.gz ZKJMTCSNIQRWJK-VIZOYTHASA-N -1 0 292.678 3.410 50 30 CGEARM Fc1ccccc1C=Nn1c(=S)[n-]nc1-c1ccco1 ZINC000001255540 368406695 /nfs/dbraw/zinc/40/66/95/368406695.db2.gz XTIYWPQEXWUTSI-OVCLIPMQSA-N -1 0 288.307 3.222 50 30 CGEARM C=C(Br)CCc1ccc(C(=O)[O-])cc1 ZINC000002579571 368466245 /nfs/dbraw/zinc/46/62/45/368466245.db2.gz HNPYDJMYPOYUHR-UHFFFAOYSA-N -1 0 255.111 3.226 50 30 CGEARM COc1ccc(OC)c(/C=C/C(=O)c2ccccc2[O-])c1 ZINC000004566093 368551030 /nfs/dbraw/zinc/55/10/30/368551030.db2.gz URPAREMBXBSUFI-VQHVLOKHSA-N -1 0 284.311 3.306 50 30 CGEARM C[C@H](/N=C/c1cccc([N+](=O)[O-])c1[O-])c1ccccc1 ZINC000027469085 368871370 /nfs/dbraw/zinc/87/13/70/368871370.db2.gz ABBMMDYLCWWMQL-YAFRSCOQSA-N -1 0 270.288 3.481 50 30 CGEARM Cc1nc(C)c(C(=O)/C=C/c2ccc(C(=O)[O-])cc2)s1 ZINC000032831728 368947097 /nfs/dbraw/zinc/94/70/97/368947097.db2.gz FCAWJEJZUXEFQU-VMPITWQZSA-N -1 0 287.340 3.354 50 30 CGEARM Cc1nc(-c2cc3ccccc3o2)c(C#N)cc1C(=O)[O-] ZINC000215549761 376149087 /nfs/dbraw/zinc/14/90/87/376149087.db2.gz ABPQIZHCWCJFTI-UHFFFAOYSA-N -1 0 278.267 3.373 50 30 CGEARM COc1ccc(C(=O)/C=C\c2cccc(C(=O)[O-])c2)cc1 ZINC000222323290 376232914 /nfs/dbraw/zinc/23/29/14/376232914.db2.gz AMTAECHJMBYSDJ-YHYXMXQVSA-N -1 0 282.295 3.290 50 30 CGEARM N#CC(C(=O)c1ccc(F)cc1)=C([O-])c1cccs1 ZINC000103503159 397648578 /nfs/dbraw/zinc/64/85/78/397648578.db2.gz QPDQNVNFUAANSS-NSHDSACASA-N -1 0 273.288 3.093 50 30 CGEARM Cc1cc(=O)[n-]c(N=NC2CCC(c3ccccc3)CC2)n1 ZINC000007891594 170306553 /nfs/dbraw/zinc/30/65/53/170306553.db2.gz ROROWSJVGWXSBL-UHFFFAOYSA-N -1 0 296.374 3.204 50 30 CGEARM O=C([O-])/C(=C\c1ccccc1)C(=O)c1ccccc1 ZINC000039223148 174166676 /nfs/dbraw/zinc/16/66/76/174166676.db2.gz UMPNMJHTRNHHAL-KAMYIIQDSA-N -1 0 252.269 3.038 50 30 CGEARM Cc1cc(C(=O)[O-])ccc1NC=C1CCCCC1=O ZINC000000527121 301154975 /nfs/dbraw/zinc/15/49/75/301154975.db2.gz XEGGEBDBXPBQLS-FMIVXFBMSA-N -1 0 259.305 3.132 50 30 CGEARM O=C([O-])c1ccccc1NC=CC(=O)c1cccs1 ZINC000001120580 230366703 /nfs/dbraw/zinc/36/67/03/230366703.db2.gz NYPOZXYLTBGMGL-BQYQJAHWSA-N -1 0 273.313 3.255 50 30 CGEARM C[C@H](C(=O)[N-]S(=O)(=O)c1ccsc1)c1ccccc1 ZINC000097107097 345907138 /nfs/dbraw/zinc/90/71/38/345907138.db2.gz VSKCJDNDKCFOJS-JTQLQIEISA-N -1 0 295.385 3.197 50 30 CGEARM Cc1ccccc1NN=Cc1cc([N+](=O)[O-])ccc1[O-] ZINC000035982158 369005813 /nfs/dbraw/zinc/00/58/13/369005813.db2.gz ABNNWUKRWDZFRO-OQLLNIDSSA-N -1 0 271.276 3.055 50 30 CGEARM N#Cc1c[nH]c(C(=O)Nc2cc(Cl)c([O-])c(Cl)c2)c1 ZINC000097143515 370231105 /nfs/dbraw/zinc/23/11/05/370231105.db2.gz KRWZEACHWIBWJZ-UHFFFAOYSA-N -1 0 296.113 3.151 50 30 CGEARM Cc1ccc(N=Cc2c([O-])c3ccccc3oc2=O)cc1C ZINC000101643067 370293407 /nfs/dbraw/zinc/29/34/07/370293407.db2.gz JPAQYNJVHMPLNH-GDNBJRDFSA-N -1 0 293.322 3.401 50 30 biogenic,in-vitro CGEARM CCCS(=O)(=O)[N-]C(=O)CCc1ccc(Cl)s1 ZINC000096416202 256764262 /nfs/dbraw/zinc/76/42/62/256764262.db2.gz LGSURVFWDPGKNV-UHFFFAOYSA-N -1 0 295.813 3.030 50 30 CGEARM O=C([O-])c1ccc(/N=C/c2ccccc2[N+](=O)[O-])cc1 ZINC000005514607 170106717 /nfs/dbraw/zinc/10/67/17/170106717.db2.gz LYLHJEBTKAVHSR-OQLLNIDSSA-N -1 0 270.244 3.044 50 30 CGEARM CC1(C)Cc2c(C#N)c(=O)[n-]c(-c3ccccc3)c2CS1 ZINC000008622862 275871126 /nfs/dbraw/zinc/87/11/26/275871126.db2.gz IPKOCZSDVPANMQ-UHFFFAOYSA-N -1 0 296.395 3.481 50 30 CGEARM Cc1ccccc1/N=C/c1cc([N+](=O)[O-])ccc1[O-] ZINC000012403636 302077217 /nfs/dbraw/zinc/07/72/17/302077217.db2.gz MNWNYDLYBIKUPW-OQLLNIDSSA-N -1 0 256.261 3.359 50 30 CGEARM CC(C)S(=O)(=O)[N-]C(=O)[C@@H](C)c1ccc(Cl)s1 ZINC000079023945 345628277 /nfs/dbraw/zinc/62/82/77/345628277.db2.gz USSZTUIIHADMSC-ZETCQYMHSA-N -1 0 295.813 3.200 50 30 CGEARM C=CCC(C(=O)C(C)(C)OC)=C([O-])c1ccccc1 ZINC000105437778 345928657 /nfs/dbraw/zinc/92/86/57/345928657.db2.gz ZGKZVWTWQCGSGP-CYBMUJFWSA-N -1 0 260.333 3.056 50 30 CGEARM O=C1c2ccccc2C([O-])=C1c1ccc([N+](=O)[O-])cc1 ZINC000000041632 368275599 /nfs/dbraw/zinc/27/55/99/368275599.db2.gz JQBCOAGLBYZCAU-UHFFFAOYSA-N -1 0 267.240 3.217 50 30 CGEARM [O-]c1c(Cl)cc(Cl)cc1/C=N/C[C@@H]1CCCO1 ZINC000000068656 368282093 /nfs/dbraw/zinc/28/20/93/368282093.db2.gz QYYKYMRQDABKAR-JFEKIERCSA-N -1 0 274.147 3.297 50 30 CGEARM O=C(C=C([O-])c1ccc([N+](=O)[O-])cc1)c1ccccc1 ZINC000102687105 370309739 /nfs/dbraw/zinc/30/97/39/370309739.db2.gz SQQVXIVKRVKKSK-GDNBJRDFSA-N -1 0 269.256 3.377 50 30 CGEARM COc1ccc(C=Nc2ccccc2C(=O)[O-])cc1 ZINC000254798470 377713893 /nfs/dbraw/zinc/71/38/93/377713893.db2.gz SZIDPRXJWMIIJF-UHFFFAOYSA-N -1 0 255.273 3.144 50 30 CGEARM Cc1cc(C)nc(C(C#N)=C([O-])c2coc3ccccc32)n1 ZINC000071905009 392193264 /nfs/dbraw/zinc/19/32/64/392193264.db2.gz PDEXQCUJTWJVRV-ZDUSSCGKSA-N -1 0 291.310 3.330 50 30 CGEARM Cc1ccc(C([O-])=C(C#N)C(=O)c2cccc(C#N)c2)s1 ZINC000100871593 397644243 /nfs/dbraw/zinc/64/42/43/397644243.db2.gz CNFVZGSKRYFKRT-ZDUSSCGKSA-N -1 0 294.335 3.134 50 30 CGEARM Cc1ccc(C([O-])=C(C#N)C(=O)[C@@H]2CC=CCC2)s1 ZINC000100871602 397644250 /nfs/dbraw/zinc/64/42/50/397644250.db2.gz XCLPFZUPOGIZGN-VXGBXAGGSA-N -1 0 273.357 3.304 50 30 CGEARM CC(C)(C)c1ccc(/C=C\C(=O)CCC(=O)[O-])cc1 ZINC000004776816 170015489 /nfs/dbraw/zinc/01/54/89/170015489.db2.gz YEPRALCCTFNFGO-TWGQIWQCSA-N -1 0 260.333 3.431 50 30 CGEARM O=C(/C=C/c1ccccc1)c1c(=O)[nH]c2ccccc2c1[O-] ZINC000006493951 170206502 /nfs/dbraw/zinc/20/65/02/170206502.db2.gz XPDNUSJWBCWJDS-ZHACJKMWSA-N -1 0 291.306 3.130 50 30 CGEARM O=C1c2ccccc2C/C1=C\c1ccc([O-])c([N+](=O)[O-])c1 ZINC000035609986 304722051 /nfs/dbraw/zinc/72/20/51/304722051.db2.gz UHLZXYPMVNKEKR-KPKJPENVSA-N -1 0 281.267 3.123 50 30 CGEARM N#CC1(C(=O)Nc2ccc(C(=O)[O-])c(Cl)c2)CCCC1 ZINC000044766146 303141636 /nfs/dbraw/zinc/14/16/36/303141636.db2.gz UGNWJIUAYVSSDI-UHFFFAOYSA-N -1 0 292.722 3.061 50 30 CGEARM CCCCC(=O)[N-]S(=O)(=O)c1ccc(Cl)cc1F ZINC000049135723 519887031 /nfs/dbraw/zinc/88/70/31/519887031.db2.gz DJGULEZVDUYNNP-UHFFFAOYSA-N -1 0 293.747 3.315 50 30 CGEARM O=C([O-])c1ccc(NC=CC(=O)c2ccc(F)cc2)cc1 ZINC000100445169 534544449 /nfs/dbraw/zinc/54/44/49/534544449.db2.gz XGBLQZWIQKMZAJ-KTKRTIGZSA-N -1 0 285.274 3.332 50 30 CGEARM CN(C)c1ccc(C(=O)/C=C\c2ccc(C(=O)[O-])cc2)cc1 ZINC000097992854 640888135 /nfs/dbraw/zinc/88/81/35/640888135.db2.gz DRCWCAJWAVUEIA-XGICHPGQSA-N -1 0 295.338 3.347 50 30 CGEARM