smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[C@H]1C[C@H](C(=O)Nc2cc(Cl)ccc2[O-])CCO1 ZINC000183361016 189356598 /nfs/dbraw/zinc/35/65/98/189356598.db2.gz LMILVVLLYHOXJJ-KOLCDFICSA-N -1 3 283.755 3.189 50 0 CGAAHM CCN(CC)Cc1c(C(=O)[O-])c(C)oc1C(C)(C)C ZINC000000298886 368336345 /nfs/dbraw/zinc/33/63/45/368336345.db2.gz OSWQMXVRKAMZBC-UHFFFAOYSA-N -1 3 267.369 3.426 50 0 CGAAHM CCc1cc(C(=O)Cc2ccccc2C)c(O)cc1[O-] ZINC000000389056 368355219 /nfs/dbraw/zinc/35/52/19/368355219.db2.gz FLFCYPFBWBZDOD-UHFFFAOYSA-N -1 3 270.328 3.394 50 0 CGAAHM CC[C@H](NC(=O)c1ccccc1[O-])c1ccccc1 ZINC000001125017 368402221 /nfs/dbraw/zinc/40/22/21/368402221.db2.gz CCKMCUUAZUYUCJ-AWEZNQCLSA-N -1 3 255.317 3.273 50 0 CGAAHM CCOc1ccc(C(=O)Nc2ccc(C)cc2[O-])cc1 ZINC000003569969 368514506 /nfs/dbraw/zinc/51/45/06/368514506.db2.gz FZKLISRIRVLSMF-UHFFFAOYSA-N -1 3 271.316 3.352 50 0 CGAAHM [O-]c1coc2cc(OCc3ccccc3Cl)ccc12 ZINC000011869965 368598651 /nfs/dbraw/zinc/59/86/51/368598651.db2.gz INOJGHBJRCZPRU-UHFFFAOYSA-N -1 3 274.703 3.494 50 0 CGAAHM Cc1ccc([O-])c(C(=O)NCCCOC2CCCCC2)c1 ZINC000012730167 368623806 /nfs/dbraw/zinc/62/38/06/368623806.db2.gz BIVUTJSHLKHDKK-UHFFFAOYSA-N -1 3 291.391 3.170 50 0 CGAAHM [O-]c1ccc(CN[C@@H]2COc3ccccc3C2)cc1Cl ZINC000015075921 368689675 /nfs/dbraw/zinc/68/96/75/368689675.db2.gz HRZXRCGAMFCMCI-ZDUSSCGKSA-N -1 3 289.762 3.139 50 0 CGAAHM COc1ccc(Oc2c[nH]nc2-c2ccc(O)cc2[O-])cc1 ZINC000018119243 368738793 /nfs/dbraw/zinc/73/87/93/368738793.db2.gz KVIYGPDOJYMQLE-UHFFFAOYSA-N -1 3 298.298 3.289 50 0 CGAAHM COc1ccc(/C=C/C(=O)[O-])cc1CN1CCCCCC1 ZINC000034925024 368980462 /nfs/dbraw/zinc/98/04/62/368980462.db2.gz BQSQDVVKCVUZKP-VQHVLOKHSA-N -1 3 289.375 3.169 50 0 CGAAHM O=C(CCn1ccc2ccccc21)Nc1ccccc1[O-] ZINC000032855811 368948237 /nfs/dbraw/zinc/94/82/37/368948237.db2.gz GDSVUORTYOYNQJ-UHFFFAOYSA-N -1 3 280.327 3.376 50 0 CGAAHM O=S(=O)(/C=C/c1ccccc1Cl)[N-]c1cccnc1 ZINC000058355109 369564800 /nfs/dbraw/zinc/56/48/00/369564800.db2.gz TVGCDDNOCAQGML-VQHVLOKHSA-N -1 3 294.763 3.148 50 0 CGAAHM CCC[C@H]1CCCN(C(=O)c2ccc3n[n-]nc3c2)CC1 ZINC000058413861 369568856 /nfs/dbraw/zinc/56/88/56/369568856.db2.gz OXWSGJUFYNNHCK-LBPRGKRZSA-N -1 3 286.379 3.000 50 0 CGAAHM COc1cccc(-c2nc(C)nn2-c2ccc(F)cc2)c1[O-] ZINC000065492028 369679653 /nfs/dbraw/zinc/67/96/53/369679653.db2.gz RTHFCNNACJWVKA-UHFFFAOYSA-N -1 3 299.305 3.096 50 0 CGAAHM CCOCc1ccccc1NCc1nc(C)ccc1[O-] ZINC000078964810 369957365 /nfs/dbraw/zinc/95/73/65/369957365.db2.gz INXVKNVOHUBMPD-UHFFFAOYSA-N -1 3 272.348 3.244 50 0 CGAAHM CN(C(=O)c1ccccc1[O-])[C@@H]1CCc2ccccc2C1 ZINC000089335215 370041171 /nfs/dbraw/zinc/04/11/71/370041171.db2.gz OQHWPNQRYGGIIL-OAHLLOKOSA-N -1 3 281.355 3.022 50 0 CGAAHM O=c1cc(-c2ccc(OCc3ccccc3)cc2)nc[n-]1 ZINC000426548716 372163364 /nfs/dbraw/zinc/16/33/64/372163364.db2.gz BOTPYZNJLOFRNX-UHFFFAOYSA-N -1 3 278.311 3.428 50 0 CGAAHM Cc1nc(CCCC(=O)Nc2ccc([O-])cc2F)cs1 ZINC000170593592 372640063 /nfs/dbraw/zinc/64/00/63/372640063.db2.gz DKCJPVYNZCDAHC-UHFFFAOYSA-N -1 3 294.351 3.258 50 0 CGAAHM N[C@H](C(=O)[O-])c1ccc(SCc2ccccc2)cc1 ZINC000228984186 376455344 /nfs/dbraw/zinc/45/53/44/376455344.db2.gz FUXOGTRQIOTEEA-AWEZNQCLSA-N -1 3 273.357 3.063 50 0 CGAAHM CCN(CC)c1ccc(C=[NH+][N-]c2ccccn2)c([O-])c1 ZINC000254566966 377709329 /nfs/dbraw/zinc/70/93/29/377709329.db2.gz PWLNHUJUYFZKKZ-UHFFFAOYSA-N -1 3 284.363 3.079 50 0 CGAAHM Cc1c([O-])ccc2c(-c3ccccc3)cc(=O)oc12 ZINC000000042239 391905740 /nfs/dbraw/zinc/90/57/40/391905740.db2.gz ZRMUHRWNDDQVEX-UHFFFAOYSA-N -1 3 252.269 3.474 50 0 biogenic CGAAHM Cc1cccc(NC(=O)C(=S)[N-]C2CCCCC2)c1C ZINC000004831962 170025667 /nfs/dbraw/zinc/02/56/67/170025667.db2.gz PYGIBFSILOZLLJ-UHFFFAOYSA-N -1 3 290.432 3.492 50 0 CGAAHM Cc1ccc(S(=O)(=O)[N-]c2ccccc2)cc1C ZINC000006317107 170190599 /nfs/dbraw/zinc/19/05/99/170190599.db2.gz UIOPRWAGWCXPHJ-UHFFFAOYSA-N -1 3 261.346 3.104 50 0 CGAAHM Cc1cccc(CC(=O)Nc2ccc(C)cc2[O-])c1 ZINC000008382875 170334067 /nfs/dbraw/zinc/33/40/67/170334067.db2.gz DEKJNCFHNJWNPO-UHFFFAOYSA-N -1 3 255.317 3.190 50 0 CGAAHM O=C(Nc1ccccc1[O-])C1(c2ccc(F)cc2)CC1 ZINC000040058823 174185520 /nfs/dbraw/zinc/18/55/20/174185520.db2.gz NJRHWOWVBYDTLA-UHFFFAOYSA-N -1 3 271.291 3.202 50 0 CGAAHM Cc1nc(Nc2ccc(Cl)cc2Cl)[n-]c(=O)c1C ZINC000072406623 176398138 /nfs/dbraw/zinc/39/81/38/176398138.db2.gz WWIDBHPOQVFWKA-UHFFFAOYSA-N -1 3 284.146 3.437 50 0 CGAAHM CCCOCc1nc(=O)c2c3c(sc2[n-]1)CCCCC3 ZINC000049068536 416464177 /nfs/dbraw/zinc/46/41/77/416464177.db2.gz FDBQZCAVPXITHY-UHFFFAOYSA-N -1 3 292.404 3.180 50 0 CGAAHM Cc1nc(CSc2n[n-]c(-c3cccs3)n2)oc1C ZINC000049517394 416474232 /nfs/dbraw/zinc/47/42/32/416474232.db2.gz ALDKWHYKBQIGME-UHFFFAOYSA-N -1 3 292.389 3.430 50 0 CGAAHM Cc1nnc([N-]C(=O)c2cc3ccccc3s2)s1 ZINC000012685152 279228788 /nfs/dbraw/zinc/22/87/88/279228788.db2.gz DZMDJSITAUKCMT-UHFFFAOYSA-N -1 3 275.358 3.314 50 0 CGAAHM CC1=Nc2c(c(=O)[n-]n2C2CCOCC2)[C@H](C(C)C)S1 ZINC000095480682 281704181 /nfs/dbraw/zinc/70/41/81/281704181.db2.gz CPZXUJUWDFSQJV-LBPRGKRZSA-N -1 3 295.408 3.434 50 0 CGAAHM Cc1nc(-c2ccc([C@@H](C)N(C)C)cc2)c(Cl)c(=O)[n-]1 ZINC000426571553 293141567 /nfs/dbraw/zinc/14/15/67/293141567.db2.gz DFAOKVDIVHVLGY-SECBINFHSA-N -1 3 291.782 3.021 50 0 CGAAHM [O-]c1ccccc1Sc1cnc2ccccc2n1 ZINC000052018012 345095560 /nfs/dbraw/zinc/09/55/60/345095560.db2.gz JCCAOGPSEQTTIK-UHFFFAOYSA-N -1 3 254.314 3.487 50 0 CGAAHM [O-]c1cc(O)ccc1-c1csc(NCc2ccco2)n1 ZINC000000459879 368370744 /nfs/dbraw/zinc/37/07/44/368370744.db2.gz SXRZRHXMBKQFDZ-UHFFFAOYSA-N -1 3 288.328 3.426 50 0 CGAAHM Cc1cc(C)c([N-]S(=O)(=O)c2ccccc2)c(C)c1 ZINC000000301000 368335567 /nfs/dbraw/zinc/33/55/67/368335567.db2.gz PNCQDOWVNWILKC-UHFFFAOYSA-N -1 3 275.373 3.413 50 0 CGAAHM O=c1[nH]c(=S)[n-]nc1Cc1ccc(Cl)c(Cl)c1 ZINC000003250169 368498919 /nfs/dbraw/zinc/49/89/19/368498919.db2.gz ZIRHQXZFHDVTDF-UHFFFAOYSA-N -1 3 288.159 3.137 50 0 CGAAHM [O-]c1ccc(-c2nc(Cc3ccccc3)no2)cc1 ZINC000004589119 368551442 /nfs/dbraw/zinc/55/14/42/368551442.db2.gz OEHBZWIXDAMJLQ-UHFFFAOYSA-N -1 3 252.273 3.033 50 0 CGAAHM COc1cccc2cc(-c3ccc([O-])cc3)c(=O)oc21 ZINC000011765840 368595383 /nfs/dbraw/zinc/59/53/83/368595383.db2.gz AGKYOCWNJGMWFS-UHFFFAOYSA-N -1 3 268.268 3.174 50 0 biogenic CGAAHM O=C(Nc1ccccc1[O-])c1cc(Cl)ccc1F ZINC000014226866 368679475 /nfs/dbraw/zinc/67/94/75/368679475.db2.gz XQCMMRZSIQOTOH-UHFFFAOYSA-N -1 3 265.671 3.437 50 0 CGAAHM COc1cc(OC)c2c(c1)oc(-c1ccccc1)c([O-])c2=O ZINC000014807561 368685191 /nfs/dbraw/zinc/68/51/91/368685191.db2.gz CPYJUQBXJXCLAY-UHFFFAOYSA-N -1 3 298.294 3.183 50 0 CGAAHM COc1ccc(-c2c[nH]nc2-c2ccc(O)cc2[O-])cc1 ZINC000018126402 368739083 /nfs/dbraw/zinc/73/90/83/368739083.db2.gz UQAAFGKMBIHHCS-UHFFFAOYSA-N -1 3 282.299 3.164 50 0 CGAAHM O=C([N-]c1ccccc1SC(F)F)c1cnccn1 ZINC000032986550 368955200 /nfs/dbraw/zinc/95/52/00/368955200.db2.gz COLZHARKECRZAJ-UHFFFAOYSA-N -1 3 281.287 3.044 50 0 CGAAHM CN(Cc1nc(=O)c2sccc2[n-]1)CC1CCCCC1 ZINC000036753812 369027471 /nfs/dbraw/zinc/02/74/71/369027471.db2.gz YUCJGHCZEKTHNY-UHFFFAOYSA-N -1 3 291.420 3.409 50 0 CGAAHM Cc1cc(C(=O)[N-]c2nc3c(s2)CCCCCC3)on1 ZINC000048925980 369374483 /nfs/dbraw/zinc/37/44/83/369374483.db2.gz JXSIFSXTBROJQV-UHFFFAOYSA-N -1 3 291.376 3.351 50 0 CGAAHM CCCC[C@@H]1CCCN1C(=O)c1ccc([O-])c(OC)c1 ZINC000067758100 369727345 /nfs/dbraw/zinc/72/73/45/369727345.db2.gz BMHQESDYJIVALY-CYBMUJFWSA-N -1 3 277.364 3.196 50 0 CGAAHM CS[C@H](C)C(=O)Nc1cc(C(F)(F)F)ccc1[O-] ZINC000078992654 369959002 /nfs/dbraw/zinc/95/90/02/369959002.db2.gz PFWSMINTEQTSEG-ZCFIWIBFSA-N -1 3 279.283 3.101 50 0 CGAAHM O=C1CCCC2=Nc3nonc3[N-][C@H](c3cccs3)C12 ZINC000102743689 370310270 /nfs/dbraw/zinc/31/02/70/370310270.db2.gz BNEPKCTXTQSKHS-LLVKDONJSA-N -1 3 288.332 3.366 50 0 CGAAHM [O-]c1c(O)ccc(C=NNc2ccc3ccccc3c2)c1O ZINC000254508894 377709746 /nfs/dbraw/zinc/70/97/46/377709746.db2.gz ZVURFQGFGFSPCM-UHFFFAOYSA-N -1 3 294.310 3.403 50 0 CGAAHM CSc1ccccc1[N-]C(=O)c1noc2c1CCC2 ZINC000000426299 169637419 /nfs/dbraw/zinc/63/74/19/169637419.db2.gz PFTVWYPBAGVJLZ-UHFFFAOYSA-N -1 3 274.345 3.138 50 0 CGAAHM O=c1[n-]c(-c2ccccc2)nc2oc(-c3ccccc3)nc21 ZINC000170623648 285194287 /nfs/dbraw/zinc/19/42/87/285194287.db2.gz GCDRNZYQUDCYGD-UHFFFAOYSA-N -1 3 289.294 3.245 50 0 CGAAHM O=c1ccc(-c2nc3cc(Cl)c(Cl)cc3[n-]2)c[nH]1 ZINC000001382122 285221124 /nfs/dbraw/zinc/22/11/24/285221124.db2.gz RWHKVVFAOLPLGA-UHFFFAOYSA-N -1 3 280.114 3.225 50 0 CGAAHM COc1ccc(-c2n[nH]cc2-c2ccccc2OC)c([O-])c1 ZINC000005817911 170143395 /nfs/dbraw/zinc/14/33/95/170143395.db2.gz HRJISQBFAHKEFD-UHFFFAOYSA-N -1 3 296.326 3.467 50 0 CGAAHM Cc1ccc(NC(=O)COc2ccc(Cl)cc2)c([O-])c1 ZINC000006654531 170222853 /nfs/dbraw/zinc/22/28/53/170222853.db2.gz VQZBELPONFCYKF-UHFFFAOYSA-N -1 3 291.734 3.372 50 0 CGAAHM O=c1cc(-c2ccccc2)nc(NCc2ccc(F)cc2)[n-]1 ZINC000008844093 170357343 /nfs/dbraw/zinc/35/73/43/170357343.db2.gz UTSHTQMRMPONLN-UHFFFAOYSA-N -1 3 295.317 3.188 50 0 CGAAHM CCC(=O)Nc1ccc(NC(=O)c2ccccc2C)c([O-])c1 ZINC000008907538 170358595 /nfs/dbraw/zinc/35/85/95/170358595.db2.gz AKNDXIRQPUAFAS-UHFFFAOYSA-N -1 3 298.342 3.301 50 0 CGAAHM Cc1ccc(NC(=O)Cc2c[nH]c3ccccc23)c([O-])c1 ZINC000009747282 170385239 /nfs/dbraw/zinc/38/52/39/170385239.db2.gz HJNWQUBYGXICDQ-UHFFFAOYSA-N -1 3 280.327 3.363 50 0 CGAAHM Nc1cc(-c2ccccc2)cc(Br)c1[O-] ZINC000035655362 172331903 /nfs/dbraw/zinc/33/19/03/172331903.db2.gz HIUXOJPSCQCFMT-UHFFFAOYSA-N -1 3 264.122 3.404 50 0 CGAAHM Cc1cc(C(=O)[N-]c2nc3cc(C)c(C)cc3s2)on1 ZINC000012422463 278655308 /nfs/dbraw/zinc/65/53/08/278655308.db2.gz MLDBWSBNXFIPRN-UHFFFAOYSA-N -1 3 287.344 3.462 50 0 CGAAHM Cc1nnc([N-]C(=O)c2cc3cc(Cl)ccc3o2)s1 ZINC000009544322 282331446 /nfs/dbraw/zinc/33/14/46/282331446.db2.gz ZKCYBKNHXJMUDT-UHFFFAOYSA-N -1 3 293.735 3.498 50 0 CGAAHM Cc1cc(Br)c([O-])c(C(=O)C2CC2)c1 ZINC000052068499 345096465 /nfs/dbraw/zinc/09/64/65/345096465.db2.gz SLFAQFWWHBUGKQ-UHFFFAOYSA-N -1 3 255.111 3.056 50 0 CGAAHM O=c1nc(-c2cnsc2)[n-]c2sc3c(c21)CCCC3 ZINC000585137081 346725250 /nfs/dbraw/zinc/72/52/50/346725250.db2.gz HIMYUGFOBCOESY-UHFFFAOYSA-N -1 3 289.385 3.399 50 0 CGAAHM C[C@H]1C[C@@H]([N-]S(=O)(=O)c2cccs2)CC(C)(C)C1 ZINC000000249506 291084318 /nfs/dbraw/zinc/08/43/18/291084318.db2.gz JILVXKZYSMHVED-WDEREUQCSA-N -1 3 287.450 3.241 50 0 CGAAHM CCN(CC)Cc1cc(C(=O)[O-])c(-c2ccccc2)o1 ZINC000000249505 368324639 /nfs/dbraw/zinc/32/46/39/368324639.db2.gz JHOVMQMLNCCFTP-UHFFFAOYSA-N -1 3 273.332 3.487 50 0 CGAAHM CCc1cc(-c2n[n-]c(=S)n2C[C@@H]2CCCO2)cs1 ZINC000000214028 368317717 /nfs/dbraw/zinc/31/77/17/368317717.db2.gz RDUXSZMLSLXXEX-JTQLQIEISA-N -1 3 295.433 3.411 50 0 CGAAHM CCc1ccc(C(=O)c2cnc3ccccc3c2[O-])cc1 ZINC000000248777 368324817 /nfs/dbraw/zinc/32/48/17/368324817.db2.gz ZYGILILGGPTPOW-UHFFFAOYSA-N -1 3 277.323 3.322 50 0 CGAAHM O=c1c([O-])c(-c2cccnc2)oc2ccc(Cl)cc12 ZINC000000032772 368273453 /nfs/dbraw/zinc/27/34/53/368273453.db2.gz WJKGSPGPHGBKRY-UHFFFAOYSA-N -1 3 273.675 3.214 50 0 biogenic,in-vitro CGAAHM Cc1ccc(S(=O)(=O)[N-]c2ccc3ncccc3c2)cc1 ZINC000000134332 368298706 /nfs/dbraw/zinc/29/87/06/368298706.db2.gz OAKHDXJUOUHIBP-UHFFFAOYSA-N -1 3 298.367 3.344 50 0 CGAAHM CCCc1nnc([N-]C(=O)c2cc3ccccc3o2)s1 ZINC000000148970 368302045 /nfs/dbraw/zinc/30/20/45/368302045.db2.gz JPGVTYLCXGSNFX-UHFFFAOYSA-N -1 3 287.344 3.489 50 0 CGAAHM Cc1ccc([N-]S(=O)(=O)c2ccccc2C)cc1C ZINC000000363614 368349259 /nfs/dbraw/zinc/34/92/59/368349259.db2.gz NXFCSMLHQMZUEA-UHFFFAOYSA-N -1 3 275.373 3.413 50 0 CGAAHM [O-]c1ccccc1C1OCC([C@H]2CC=CCC2)CO1 ZINC000000863052 368397199 /nfs/dbraw/zinc/39/71/99/368397199.db2.gz ZPWPDQYLZRYSGK-FUJMWEONSA-N -1 3 260.333 3.410 50 0 CGAAHM CC(C)(C)c1nnc([N-]C(=O)c2ccc(F)cc2F)s1 ZINC000004106694 368531325 /nfs/dbraw/zinc/53/13/25/368531325.db2.gz JBCZBPQTJSIULJ-UHFFFAOYSA-N -1 3 297.330 3.366 50 0 CGAAHM O=S(=O)([N-][C@@H](c1ccccc1)C1CC1)c1cccs1 ZINC000010677150 368584720 /nfs/dbraw/zinc/58/47/20/368584720.db2.gz HLRWTPAJVDEMPI-AWEZNQCLSA-N -1 3 293.413 3.178 50 0 CGAAHM CCc1cc(=O)[n-]c(Nc2ccc(C)c(Cl)c2)n1 ZINC000011903421 368599463 /nfs/dbraw/zinc/59/94/63/368599463.db2.gz OCRDWVJHOHQSAO-UHFFFAOYSA-N -1 3 263.728 3.038 50 0 CGAAHM Cc1noc(C)c1-c1ccc(-c2ncc([O-])cn2)cc1 ZINC000019635204 368759082 /nfs/dbraw/zinc/75/90/82/368759082.db2.gz FAUGZHOGMCMAIV-UHFFFAOYSA-N -1 3 267.288 3.121 50 0 CGAAHM COCc1cccc(C(=O)Nc2ccc(C)cc2[O-])c1 ZINC000023653223 368822997 /nfs/dbraw/zinc/82/29/97/368822997.db2.gz ZIMLULRAZMNKHD-UHFFFAOYSA-N -1 3 271.316 3.099 50 0 CGAAHM Cc1ccc(NC(=O)C2C[C@H]3CCC[C@@H](C2)C3=O)c([O-])c1 ZINC000042033531 369200367 /nfs/dbraw/zinc/20/03/67/369200367.db2.gz LUZVNCRHIDIWSC-FUNVUKJBSA-N -1 3 287.359 3.035 50 0 CGAAHM [O-]c1ccc(Cl)cc1-c1ccn(-c2ccncc2)n1 ZINC000065526111 369681191 /nfs/dbraw/zinc/68/11/91/369681191.db2.gz UFWDKEHEQWUWRC-UHFFFAOYSA-N -1 3 271.707 3.293 50 0 CGAAHM C[C@@H](C(=O)[O-])[C@@H](NCc1ccccc1)c1ccccc1 ZINC000071772769 369810898 /nfs/dbraw/zinc/81/08/98/369810898.db2.gz SPAKTFKLVJTMBS-CZUORRHYSA-N -1 3 269.344 3.238 50 0 CGAAHM Cn1c(-c2ccccn2)cs/c1=N\c1cccc([O-])c1 ZINC000101724821 370294992 /nfs/dbraw/zinc/29/49/92/370294992.db2.gz CWKUWXAOUCLFHP-ICFOKQHNSA-N -1 3 283.356 3.087 50 0 CGAAHM CN(C(=O)NCc1ccc([O-])c(F)c1)C1CCCCC1 ZINC000163784754 372491479 /nfs/dbraw/zinc/49/14/79/372491479.db2.gz ZNZKHZOQMYNQGO-UHFFFAOYSA-N -1 3 280.343 3.005 50 0 CGAAHM O=C([N-]c1nonc1-c1ccc(F)cc1)c1cccs1 ZINC000006755982 284446771 /nfs/dbraw/zinc/44/67/71/284446771.db2.gz HIRRWBURVUCKEE-UHFFFAOYSA-N -1 3 289.291 3.190 50 0 CGAAHM O=C([O-])c1ccc(-c2ccc(CN3CCCC3)cn2)cc1 ZINC000216111705 376158511 /nfs/dbraw/zinc/15/85/11/376158511.db2.gz DWEGBJKVZRYEAN-UHFFFAOYSA-N -1 3 282.343 3.043 50 0 CGAAHM CCN(N=Cc1ccc(O)cc1[O-])c1ccc(C)cc1 ZINC000245284664 376802773 /nfs/dbraw/zinc/80/27/73/376802773.db2.gz SZUWWFGSUVVOKG-UHFFFAOYSA-N -1 3 270.332 3.267 50 0 CGAAHM [O-]c1cc(O)ccc1C=NNc1ccc2ccccc2n1 ZINC000254508955 377710014 /nfs/dbraw/zinc/71/00/14/377710014.db2.gz DCMXMMXKJZXPCW-UHFFFAOYSA-N -1 3 279.299 3.092 50 0 CGAAHM COc1ccc([C@H]2OC(=O)C(C)=C([O-])C2(C)C)cc1OC ZINC000102006152 397646291 /nfs/dbraw/zinc/64/62/91/397646291.db2.gz AFYCDPDULYRAPS-CQSZACIVSA-N -1 3 292.331 3.160 50 0 CGAAHM CSc1ccc(/C=C2/C(=O)[N-]C(=O)c3ccccc32)cc1 ZINC000045528961 397624992 /nfs/dbraw/zinc/62/49/92/397624992.db2.gz YTSNOBGAWJUJBC-XNTDXEJSSA-N -1 3 295.363 3.219 50 0 CGAAHM Cc1ccc(CCC(=O)N2CCCc3cccc([O-])c32)o1 ZINC000095995366 287123649 /nfs/dbraw/zinc/12/36/49/287123649.db2.gz QMAHZUFFODSBQS-UHFFFAOYSA-N -1 3 285.343 3.206 50 0 CGAAHM CCc1ccc(S(=O)(=O)[N-]c2ccc(F)cc2)cc1 ZINC000002849440 169837043 /nfs/dbraw/zinc/83/70/43/169837043.db2.gz SITBQKFGHXFAHE-UHFFFAOYSA-N -1 3 279.336 3.189 50 0 CGAAHM CCc1cc(=O)[n-]c(Nc2cccc(Cl)c2C)n1 ZINC000005183586 170074374 /nfs/dbraw/zinc/07/43/74/170074374.db2.gz KUSCGDOXSSOERI-UHFFFAOYSA-N -1 3 263.728 3.038 50 0 CGAAHM c1csc(-c2nc(SC[C@@H]3CCCCO3)n[n-]2)c1 ZINC000009313908 170370888 /nfs/dbraw/zinc/37/08/88/170370888.db2.gz BEEZMBXLGKBSKZ-VIFPVBQESA-N -1 3 281.406 3.194 50 0 CGAAHM O=C1[N-]C(=O)C(=Cc2ccc(Cl)c(Cl)c2)S1 ZINC000000975836 280278395 /nfs/dbraw/zinc/27/83/95/280278395.db2.gz DKZRDZSTKOFPLQ-XBXARRHUSA-N -1 3 274.128 3.317 50 0 CGAAHM Cc1c(O)c2ccccc2c([O-])c1Br ZINC000000399851 326791947 /nfs/dbraw/zinc/79/19/47/326791947.db2.gz RKLZIYSQSHJQFC-UHFFFAOYSA-N -1 3 253.095 3.322 50 0 CGAAHM CCCC(=O)c1cc(C)cc(Br)c1[O-] ZINC000052068497 798897361 /nfs/dbraw/zinc/89/73/61/798897361.db2.gz FCMGJMGSBTVWKN-UHFFFAOYSA-N -1 3 257.127 3.446 50 0 CGAAHM CC(C)c1nc(CO[N-]C(=O)CCC2CCCCC2)no1 ZINC000072284948 345407856 /nfs/dbraw/zinc/40/78/56/345407856.db2.gz HMZFIFMIIPRCEE-UHFFFAOYSA-N -1 3 295.383 3.101 50 0 CGAAHM Cc1cc([O-])ccc1C(=O)N1CCC2(CCCC2)C1 ZINC000134403765 346081313 /nfs/dbraw/zinc/08/13/13/346081313.db2.gz SWTGIMJFBPYRDB-UHFFFAOYSA-N -1 3 259.349 3.107 50 0 CGAAHM CN(C)c1nsnc1[N-]c1cccc(Cl)c1 ZINC000085389352 179047845 /nfs/dbraw/zinc/04/78/45/179047845.db2.gz JKNKWGNHIYOAKF-UHFFFAOYSA-N -1 3 254.746 3.001 50 0 CGAAHM CCc1cc(C(=O)COc2ccccc2F)c(O)cc1[O-] ZINC000000458740 368370716 /nfs/dbraw/zinc/37/07/16/368370716.db2.gz UIPCORYGHWFKKA-UHFFFAOYSA-N -1 3 290.290 3.061 50 0 CGAAHM COc1ccccc1[N-]S(=O)(=O)/C=C/c1ccccc1 ZINC000000283771 368332239 /nfs/dbraw/zinc/33/22/39/368332239.db2.gz ZMHKALCGSUOKEO-VAWYXSNFSA-N -1 3 289.356 3.108 50 0 CGAAHM CCc1cccc([N-]S(=O)(=O)c2ccc(C)cc2)c1 ZINC000000307733 368338538 /nfs/dbraw/zinc/33/85/38/368338538.db2.gz QRRJDRYXRMQTNF-UHFFFAOYSA-N -1 3 275.373 3.358 50 0 CGAAHM CCc1cc(C(=O)COc2ccc(F)cc2)c(O)cc1[O-] ZINC000000462338 368372162 /nfs/dbraw/zinc/37/21/62/368372162.db2.gz UADAORZIWZIJNG-UHFFFAOYSA-N -1 3 290.290 3.061 50 0 CGAAHM O=S(=O)([N-]c1ccc(OC(F)F)cc1)c1ccccc1 ZINC000003364047 368504975 /nfs/dbraw/zinc/50/49/75/368504975.db2.gz KLNQZOGJIIDRGQ-UHFFFAOYSA-N -1 3 299.298 3.089 50 0 CGAAHM CCCc1cc(C(=O)Cc2csc(C)n2)c(O)cc1[O-] ZINC000004026420 368527322 /nfs/dbraw/zinc/52/73/22/368527322.db2.gz PREFFUZAOYFVJM-UHFFFAOYSA-N -1 3 291.372 3.241 50 0 biogenic CGAAHM O=C([N-]c1nc(-c2ccc(F)cc2)ns1)c1ccco1 ZINC000011913751 368599245 /nfs/dbraw/zinc/59/92/45/368599245.db2.gz UBYVJHVGRQGCBR-UHFFFAOYSA-N -1 3 289.291 3.190 50 0 CGAAHM CSc1ccc(CN(C)C(=O)c2ccccc2[O-])cc1 ZINC000023531191 368821779 /nfs/dbraw/zinc/82/17/79/368821779.db2.gz ZJUCOQGSIVKYAJ-UHFFFAOYSA-N -1 3 287.384 3.386 50 0 CGAAHM O=C(Cc1c(Cl)cccc1Cl)Nc1ncccc1[O-] ZINC000057632415 369543808 /nfs/dbraw/zinc/54/38/08/369543808.db2.gz YSNVAYQOBVATFK-UHFFFAOYSA-N -1 3 297.141 3.275 50 0 CGAAHM Cc1cnoc1[N-]C(=O)[C@@H](C)Oc1cc(C)ccc1Cl ZINC000097105243 370226466 /nfs/dbraw/zinc/22/64/66/370226466.db2.gz GWJORCGAERPAIN-SNVBAGLBSA-N -1 3 294.738 3.351 50 0 CGAAHM O=c1[n-]nc(-c2ccccc2)c2nn(-c3ccccc3)cc21 ZINC000013638017 541853576 /nfs/dbraw/zinc/85/35/76/541853576.db2.gz HKWKZTXQSDNPFO-UHFFFAOYSA-N -1 3 288.310 3.188 50 0 CGAAHM O=C(Nc1ccccc1[O-])c1ccc2ccccc2n1 ZINC000008922101 284372288 /nfs/dbraw/zinc/37/22/88/284372288.db2.gz ZVFISBKELLCARH-UHFFFAOYSA-N -1 3 264.284 3.193 50 0 CGAAHM O=C([O-])CCN1Cc2ccccc2O[C@H](c2ccccc2)C1 ZINC000299802250 373614099 /nfs/dbraw/zinc/61/40/99/373614099.db2.gz YJXZAEFKNZLGTB-KRWDZBQOSA-N -1 3 297.354 3.097 50 0 CGAAHM Cn1cc(C=Cc2cc(=O)[n-]c(C3CC3)n2)c(C(C)(C)C)n1 ZINC000333945395 374631322 /nfs/dbraw/zinc/63/13/22/374631322.db2.gz SUVSIDYNKANHIM-BQYQJAHWSA-N -1 3 298.390 3.261 50 0 CGAAHM Cc1cc([C@H](C)N[C@H](C)c2nc(C)cc(=O)[n-]2)c(C)o1 ZINC000192780737 375789072 /nfs/dbraw/zinc/78/90/72/375789072.db2.gz KWAKTZCFLODZMO-WDEREUQCSA-N -1 3 275.352 3.112 50 0 CGAAHM O=c1[n-]c(-c2ccccc2O)nc2c3ccccc3oc21 ZINC000005092981 285194153 /nfs/dbraw/zinc/19/41/53/285194153.db2.gz LVTOZUBCPIGZNJ-UHFFFAOYSA-N -1 3 278.267 3.042 50 0 biogenic CGAAHM O=C([O-])c1ccccc1CN1CCC[C@H]1c1ccccn1 ZINC000067675524 304269490 /nfs/dbraw/zinc/26/94/90/304269490.db2.gz DNEVIFGYEVVRTR-INIZCTEOSA-N -1 3 282.343 3.117 50 0 CGAAHM Cc1cc(C)c(S(=O)(=O)[N-]c2ccccc2)c(C)c1 ZINC000001718238 169749718 /nfs/dbraw/zinc/74/97/18/169749718.db2.gz ARIRERZAGIDHFR-UHFFFAOYSA-N -1 3 275.373 3.413 50 0 CGAAHM Clc1ccc(CNc2ccccc2-c2nnn[n-]2)cc1 ZINC000004710652 170003894 /nfs/dbraw/zinc/00/38/94/170003894.db2.gz XORGERLENLLJPU-UHFFFAOYSA-N -1 3 285.738 3.132 50 0 CGAAHM Clc1ccc(CNc2ccccc2-c2nn[n-]n2)cc1 ZINC000004710652 170003896 /nfs/dbraw/zinc/00/38/96/170003896.db2.gz XORGERLENLLJPU-UHFFFAOYSA-N -1 3 285.738 3.132 50 0 CGAAHM Cc1ccc(-c2n[nH]cc2C(=O)c2cccc(F)c2)c([O-])c1 ZINC000004813269 170021756 /nfs/dbraw/zinc/02/17/56/170021756.db2.gz QSWPSFMBWXVTRW-UHFFFAOYSA-N -1 3 296.301 3.461 50 0 CGAAHM Cc1ccc(S(=O)(=O)[N-]c2ccc(F)cc2)cc1C ZINC000005547155 170111572 /nfs/dbraw/zinc/11/15/72/170111572.db2.gz UQTOOKIRAKUUNN-UHFFFAOYSA-N -1 3 279.336 3.243 50 0 CGAAHM CCCCc1nnc([N-]C(=O)c2cc(F)cc(F)c2)s1 ZINC000007800143 170303576 /nfs/dbraw/zinc/30/35/76/170303576.db2.gz LKBBLGRXXWBFRU-UHFFFAOYSA-N -1 3 297.330 3.411 50 0 CGAAHM Cc1cccc(O[C@@H](C)C(=O)Nc2ccc(C)cc2[O-])c1 ZINC000008909684 170358511 /nfs/dbraw/zinc/35/85/11/170358511.db2.gz VFPCHCNFCBFWBV-ZDUSSCGKSA-N -1 3 285.343 3.415 50 0 CGAAHM O=C(Nc1ccccc1[O-])[C@H]1C[C@@H]1c1ccccc1F ZINC000009337080 170372830 /nfs/dbraw/zinc/37/28/30/170372830.db2.gz FTKFDOKQBDSHPW-NEPJUHHUSA-N -1 3 271.291 3.274 50 0 CGAAHM Cc1ccc(C(=O)NCCC2=CCCCC2)c([O-])c1 ZINC000021002756 171284437 /nfs/dbraw/zinc/28/44/37/171284437.db2.gz KCUXCCREFQTHMB-UHFFFAOYSA-N -1 3 259.349 3.321 50 0 CGAAHM N=C1Cc2ccccc2-c2ccccc2[C@H]1C(=O)[O-] ZINC000001698845 303232525 /nfs/dbraw/zinc/23/25/25/303232525.db2.gz WCJRABXEJFJYFY-OAHLLOKOSA-N -1 3 251.285 3.098 50 0 CGAAHM Cc1cc(C)cc(/C=C2/c3ccccc3C(=O)[N-]C2=O)c1 ZINC000060132710 327018591 /nfs/dbraw/zinc/01/85/91/327018591.db2.gz XABRTSJXSRLFIK-YBEGLDIGSA-N -1 3 277.323 3.114 50 0 CGAAHM C[C@@H]1C[C@H](c2ccccc2)CN1C(=O)c1cc([O-])cc(O)c1 ZINC000134134198 346080058 /nfs/dbraw/zinc/08/00/58/346080058.db2.gz IONDTKADDCXBLM-DOMZBBRYSA-N -1 3 297.354 3.116 50 0 CGAAHM O=C(Nc1ccc([O-])c(F)c1)OCc1ccccc1 ZINC000202578227 346280512 /nfs/dbraw/zinc/28/05/12/346280512.db2.gz YNFRFOBKURFOTB-UHFFFAOYSA-N -1 3 261.252 3.280 50 0 CGAAHM CCc1c(C)sc2[n-]c(-c3cnsc3)nc(=O)c12 ZINC000585136982 346725182 /nfs/dbraw/zinc/72/51/82/346725182.db2.gz BIIQKEOBUZBESS-UHFFFAOYSA-N -1 3 277.374 3.391 50 0 CGAAHM CCc1nnc([N-]C(=O)c2cc3ccccc3o2)s1 ZINC000000051479 368278033 /nfs/dbraw/zinc/27/80/33/368278033.db2.gz BZLLZRNKRZDYHA-UHFFFAOYSA-N -1 3 273.317 3.099 50 0 CGAAHM Cc1ccc(CSc2nnc(C(F)(F)F)[n-]2)cc1 ZINC000000115163 368294000 /nfs/dbraw/zinc/29/40/00/368294000.db2.gz ZJBNVIWAHMYQSR-UHFFFAOYSA-N -1 3 273.283 3.424 50 0 CGAAHM Cc1ccc(CSc2nc(C(F)(F)F)n[n-]2)cc1 ZINC000000115163 368294007 /nfs/dbraw/zinc/29/40/07/368294007.db2.gz ZJBNVIWAHMYQSR-UHFFFAOYSA-N -1 3 273.283 3.424 50 0 CGAAHM Cc1ccc(CSc2n[n-]c(C(F)(F)F)n2)cc1 ZINC000000115163 368294013 /nfs/dbraw/zinc/29/40/13/368294013.db2.gz ZJBNVIWAHMYQSR-UHFFFAOYSA-N -1 3 273.283 3.424 50 0 CGAAHM CCC(C)(C)[N-]S(=O)(=O)c1cc(Cl)ccc1Cl ZINC000000376626 368353321 /nfs/dbraw/zinc/35/33/21/368353321.db2.gz NHCOBFDASTXRIS-UHFFFAOYSA-N -1 3 296.219 3.460 50 0 CGAAHM Cc1ccc([N-]S(=O)(=O)c2ccccc2)c(C)c1 ZINC000000401497 368358563 /nfs/dbraw/zinc/35/85/63/368358563.db2.gz ZEURMJNVUKYIFB-UHFFFAOYSA-N -1 3 261.346 3.104 50 0 CGAAHM Cc1ccc([N-]S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000000409060 368360343 /nfs/dbraw/zinc/36/03/43/368360343.db2.gz GPLXRIVINNIQFY-UHFFFAOYSA-N -1 3 261.346 3.104 50 0 CGAAHM CCOc1ccc(S(=O)(=O)[N-]c2ccccc2F)cc1 ZINC000000479549 368376362 /nfs/dbraw/zinc/37/63/62/368376362.db2.gz AUBBHUDCWWVVHK-UHFFFAOYSA-N -1 3 295.335 3.025 50 0 CGAAHM Cc1ccc2oc(-c3ccc([O-])cc3)cc(=O)c2c1 ZINC000001933194 368442432 /nfs/dbraw/zinc/44/24/32/368442432.db2.gz YAACYYNCHMHECD-UHFFFAOYSA-N -1 3 252.269 3.474 50 0 CGAAHM CCCCc1nc2ccccc2c(=O)n1-c1ccccc1[O-] ZINC000002297463 368451649 /nfs/dbraw/zinc/45/16/49/368451649.db2.gz ZZWSJPYTUIYETG-UHFFFAOYSA-N -1 3 294.354 3.434 50 0 CGAAHM CC(C)(C)c1nnc([N-]C(=O)c2cccnc2Cl)s1 ZINC000004110086 368531484 /nfs/dbraw/zinc/53/14/84/368531484.db2.gz DMKOWTYMNKSAKC-UHFFFAOYSA-N -1 3 296.783 3.136 50 0 CGAAHM [O-]c1csc(Nc2cccc(Cl)c2Cl)n1 ZINC000004508890 368548616 /nfs/dbraw/zinc/54/86/16/368548616.db2.gz RNXTXQXYFLQLHX-UHFFFAOYSA-N -1 3 261.133 3.035 50 0 CGAAHM Cc1ccc2c(c1)S[C@H](C(=O)Nc1ccccc1[O-])C2 ZINC000011680048 368594485 /nfs/dbraw/zinc/59/44/85/368594485.db2.gz QNMPQULWEQLGFX-HNNXBMFYSA-N -1 3 285.368 3.356 50 0 CGAAHM CCc1nonc1[N-]C(=O)c1oc2cc(C)ccc2c1C ZINC000011914663 368599179 /nfs/dbraw/zinc/59/91/79/368599179.db2.gz DLBZMDSFWVNSNH-UHFFFAOYSA-N -1 3 285.303 3.247 50 0 CGAAHM O=C([N-]c1nc(-c2cccs2)ns1)c1ccco1 ZINC000011914819 368599887 /nfs/dbraw/zinc/59/98/87/368599887.db2.gz UGINQXPLLZGLCC-UHFFFAOYSA-N -1 3 277.330 3.112 50 0 CGAAHM COc1ccc(-c2cc(-c3ccccc3)[nH]n2)c([O-])c1 ZINC000013126405 368643370 /nfs/dbraw/zinc/64/33/70/368643370.db2.gz MPNWPWDNLZRGBV-UHFFFAOYSA-N -1 3 266.300 3.458 50 0 CGAAHM C[C@@H]([N-]S(=O)(=O)c1ccc(Cl)s1)C(C)(C)C ZINC000017008720 368726510 /nfs/dbraw/zinc/72/65/10/368726510.db2.gz IDQRULIVRIPDNX-SSDOTTSWSA-N -1 3 281.830 3.114 50 0 CGAAHM O=c1cc(CSc2ccccc2)nc(-c2ccncc2)[n-]1 ZINC000015987507 368706656 /nfs/dbraw/zinc/70/66/56/368706656.db2.gz SSGXGGUYJQTXOV-UHFFFAOYSA-N -1 3 295.367 3.124 50 0 CGAAHM CC[C@H](CNC(=O)c1ccc(OC)cc1[O-])c1ccccc1 ZINC000018152734 368740102 /nfs/dbraw/zinc/74/01/02/368740102.db2.gz PYCFXPVXNNBHDD-CYBMUJFWSA-N -1 3 299.370 3.324 50 0 CGAAHM COc1ccc(C(=O)N[C@@H](C)CCCC(C)C)c([O-])c1 ZINC000025344258 368844402 /nfs/dbraw/zinc/84/44/02/368844402.db2.gz OUZQRTATVCGBFL-LBPRGKRZSA-N -1 3 279.380 3.345 50 0 CGAAHM COc1ccc(C)cc1NC(=O)c1cc(-c2ccco2)[n-]n1 ZINC000028274025 368884894 /nfs/dbraw/zinc/88/48/94/368884894.db2.gz XPWSFZGSFPMYKM-UHFFFAOYSA-N -1 3 297.314 3.239 50 0 CGAAHM COc1ccc(C)cc1NC(=O)c1cc(-c2ccco2)n[n-]1 ZINC000028274025 368884902 /nfs/dbraw/zinc/88/49/02/368884902.db2.gz XPWSFZGSFPMYKM-UHFFFAOYSA-N -1 3 297.314 3.239 50 0 CGAAHM CCCCc1ccc2[nH]c(Nc3nc(C)cc(=O)[n-]3)nc2c1 ZINC000032265912 368929471 /nfs/dbraw/zinc/92/94/71/368929471.db2.gz OUJKFHFEELCODY-UHFFFAOYSA-N -1 3 297.362 3.041 50 0 CGAAHM CCCCc1ccc2nc(Nc3nc(C)cc(=O)[n-]3)[nH]c2c1 ZINC000032265912 368929474 /nfs/dbraw/zinc/92/94/74/368929474.db2.gz OUJKFHFEELCODY-UHFFFAOYSA-N -1 3 297.362 3.041 50 0 CGAAHM C[C@H](NC(=O)c1c[n-]c2ccccc2c1=O)c1cccs1 ZINC000032699317 368941395 /nfs/dbraw/zinc/94/13/95/368941395.db2.gz OOAFBGJPBSHTGG-JTQLQIEISA-N -1 3 298.367 3.081 50 0 CGAAHM Cc1noc(C)c1[N-]C(=O)c1cc(Cl)ccc1F ZINC000058182697 369556479 /nfs/dbraw/zinc/55/64/79/369556479.db2.gz YELIDUCTJVMKFC-UHFFFAOYSA-N -1 3 268.675 3.336 50 0 CGAAHM COCCC(C)(C)C(=O)Nc1cc(Cl)ccc1[O-] ZINC000097376528 370241227 /nfs/dbraw/zinc/24/12/27/370241227.db2.gz HPKFTQXWTGAHDB-UHFFFAOYSA-N -1 3 271.744 3.047 50 0 CGAAHM CC[C@@H](C)OCC(=O)Nc1ccc([O-])c(C(F)(F)F)c1 ZINC000095434812 370192324 /nfs/dbraw/zinc/19/23/24/370192324.db2.gz XOUOCQAKDKARIE-MRVPVSSYSA-N -1 3 291.269 3.165 50 0 CGAAHM Cc1ccc([O-])c(C(=O)N2CCSC(C)(C)CC2)c1 ZINC000228671968 376446161 /nfs/dbraw/zinc/44/61/61/376446161.db2.gz ODPMFHYIBAJYHB-UHFFFAOYSA-N -1 3 279.405 3.058 50 0 CGAAHM C[C@H]([N-]c1nnc(C(F)F)o1)c1ccc(F)cc1F ZINC000278771624 194148753 /nfs/dbraw/zinc/14/87/53/194148753.db2.gz UUMUCJITTHDUSL-YFKPBYRVSA-N -1 3 275.205 3.459 50 0 CGAAHM O=C1[N-]c2ccc3sc4ccccc4c3c2C1=O ZINC000001823484 284928489 /nfs/dbraw/zinc/92/84/89/284928489.db2.gz QBQBUTPHASZOAU-UHFFFAOYSA-N -1 3 253.282 3.189 50 0 CGAAHM CC[C@@H](c1ccncc1)N(C)Cc1cccc(C(=O)[O-])c1 ZINC000263437449 542356562 /nfs/dbraw/zinc/35/65/62/542356562.db2.gz VBMXMXRYWWZTDK-INIZCTEOSA-N -1 3 284.359 3.363 50 0 CGAAHM O=C1[N-]C(=O)/C(=C/c2ccccc2Cl)c2ccccc21 ZINC000039045237 296356515 /nfs/dbraw/zinc/35/65/15/296356515.db2.gz PUBUADMXQIDCRF-UKTHLTGXSA-N -1 3 283.714 3.151 50 0 CGAAHM CC[C@@H](c1cccnc1)N(C)Cc1ccccc1C(=O)[O-] ZINC000067742309 392159465 /nfs/dbraw/zinc/15/94/65/392159465.db2.gz AEFWKOYVFDYMPX-INIZCTEOSA-N -1 3 284.359 3.363 50 0 CGAAHM CCc1ccc(S(=O)(=O)[N-]c2ccccc2F)cc1 ZINC000005262285 170080711 /nfs/dbraw/zinc/08/07/11/170080711.db2.gz PCPLXNXQJXMRAL-UHFFFAOYSA-N -1 3 279.336 3.189 50 0 CGAAHM c1csc(-c2nc(SC[C@H]3CCCCO3)n[n-]2)c1 ZINC000008230640 170325814 /nfs/dbraw/zinc/32/58/14/170325814.db2.gz BEEZMBXLGKBSKZ-SECBINFHSA-N -1 3 281.406 3.194 50 0 CGAAHM CCc1ccc2nc([N-]C(=O)c3cc(C)no3)sc2c1 ZINC000009154951 170364872 /nfs/dbraw/zinc/36/48/72/170364872.db2.gz BLWWPONIVHHAPM-UHFFFAOYSA-N -1 3 287.344 3.407 50 0 CGAAHM Cc1cc(Cl)ccc1[N-]S(=O)(=O)c1ccc(N)cc1 ZINC000019438469 170800983 /nfs/dbraw/zinc/80/09/83/170800983.db2.gz QVUSGTRNWLETRQ-UHFFFAOYSA-N -1 3 296.779 3.031 50 0 CGAAHM O=C1[N-]C(=O)C(=Cc2cccc(C(F)(F)F)c2)S1 ZINC000001204062 280278306 /nfs/dbraw/zinc/27/83/06/280278306.db2.gz NGJLOFCOEOHFKQ-VMPITWQZSA-N -1 3 273.235 3.029 50 0 in-vitro CGAAHM O=C(CCCc1ccccn1)Nc1ccc(Cl)cc1[O-] ZINC000097021305 185153503 /nfs/dbraw/zinc/15/35/03/185153503.db2.gz ZIWXKFXNBQETTP-UHFFFAOYSA-N -1 3 290.750 3.402 50 0 CGAAHM C[C@@H]1[C@H](c2ccccc2)CCN1C(=O)c1cc([O-])cc(O)c1 ZINC000152786923 346143563 /nfs/dbraw/zinc/14/35/63/346143563.db2.gz LESCPVANEADUBC-SJKOYZFVSA-N -1 3 297.354 3.116 50 0 CGAAHM c1[n-]nc(-c2ccccc2)c1-c1nnc(-c2ccncc2)o1 ZINC000170637967 346196218 /nfs/dbraw/zinc/19/62/18/346196218.db2.gz NKPUOOQHZUWBTJ-UHFFFAOYSA-N -1 3 289.298 3.189 50 0 CGAAHM c1n[n-]c(-c2ccccc2)c1-c1nnc(-c2ccncc2)o1 ZINC000170637967 346196220 /nfs/dbraw/zinc/19/62/20/346196220.db2.gz NKPUOOQHZUWBTJ-UHFFFAOYSA-N -1 3 289.298 3.189 50 0 CGAAHM COc1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2)cc1 ZINC000000102512 368289701 /nfs/dbraw/zinc/28/97/01/368289701.db2.gz UGWMDSAJIPMLMY-UHFFFAOYSA-N -1 3 297.763 3.149 50 0 CGAAHM CC(C)(C)[N-]S(=O)(=O)c1ccc(Cl)c(Cl)c1 ZINC000000172754 368309515 /nfs/dbraw/zinc/30/95/15/368309515.db2.gz FOKXARWGNQGGES-UHFFFAOYSA-N -1 3 282.192 3.070 50 0 CGAAHM COc1ccc(CC(=O)Nc2cc(Cl)ccc2[O-])cc1 ZINC000000470336 368373932 /nfs/dbraw/zinc/37/39/32/368373932.db2.gz MVLSKDWUTDAVET-UHFFFAOYSA-N -1 3 291.734 3.235 50 0 CGAAHM CCOc1ccc(S(=O)(=O)[N-]c2ccccc2C)cc1 ZINC000000284458 368331660 /nfs/dbraw/zinc/33/16/60/368331660.db2.gz CVUBAHVWVGLHTD-UHFFFAOYSA-N -1 3 291.372 3.195 50 0 CGAAHM CCc1cc(C(=O)Cc2ccccc2)c(O)cc1[O-] ZINC000000389053 368355116 /nfs/dbraw/zinc/35/51/16/368355116.db2.gz TYEPLJPAMSQUDK-UHFFFAOYSA-N -1 3 256.301 3.086 50 0 biogenic CGAAHM Cc1ccc(S(=O)(=O)[N-]c2cc(C)ccc2F)cc1 ZINC000000614214 368392031 /nfs/dbraw/zinc/39/20/31/368392031.db2.gz IQYQVKXDYUVREE-UHFFFAOYSA-N -1 3 279.336 3.243 50 0 CGAAHM O=C([O-])[C@@H]1CCCN(Cc2cccc(C(F)(F)F)c2)C1 ZINC000003749255 368519988 /nfs/dbraw/zinc/51/99/88/368519988.db2.gz AKGCHLGFBXRHMP-LLVKDONJSA-N -1 3 287.281 3.002 50 0 CGAAHM Cc1cc([N-]C(=O)[C@H](C)Nc2ccc(Cl)cc2)on1 ZINC000011128991 368589002 /nfs/dbraw/zinc/58/90/02/368589002.db2.gz LOIJILWVNFKLQM-VIFPVBQESA-N -1 3 279.727 3.076 50 0 CGAAHM O=S(=O)(Cc1cccc(Cl)c1)[N-]c1ccccc1F ZINC000016578138 368714917 /nfs/dbraw/zinc/71/49/17/368714917.db2.gz LBCKBOQUHDWZTO-UHFFFAOYSA-N -1 3 299.754 3.421 50 0 CGAAHM CCc1noc(C)c1C(=O)[N-]c1cc(C(C)(C)C)on1 ZINC000016603857 368716670 /nfs/dbraw/zinc/71/66/70/368716670.db2.gz MYUHCGXACZWYNT-UHFFFAOYSA-N -1 3 277.324 3.083 50 0 CGAAHM Cc1ccc(NC(=O)Cc2ccc(F)cc2)c([O-])c1 ZINC000023642177 368823350 /nfs/dbraw/zinc/82/33/50/368823350.db2.gz ILNKJEAIYYDTGJ-UHFFFAOYSA-N -1 3 259.280 3.021 50 0 CGAAHM CCO[N-]C(=O)Cc1coc2cc(C)c(C(C)C)cc12 ZINC000032845263 368947702 /nfs/dbraw/zinc/94/77/02/368947702.db2.gz JBXLWCIWJCJPLA-UHFFFAOYSA-N -1 3 275.348 3.475 50 0 CGAAHM CN(CCC(=O)[O-])Cc1sc2ccccc2c1Cl ZINC000037932747 369126488 /nfs/dbraw/zinc/12/64/88/369126488.db2.gz OIVQXSJSEMYERV-UHFFFAOYSA-N -1 3 283.780 3.461 50 0 CGAAHM CC(C)OCCCC(=O)Nc1cc(Cl)ccc1[O-] ZINC000097107466 370226266 /nfs/dbraw/zinc/22/62/66/370226266.db2.gz IQVYPVSYJQANEI-UHFFFAOYSA-N -1 3 271.744 3.189 50 0 CGAAHM CCN(CC)Cc1cc(C(=O)[O-])oc1C(C)(C)C ZINC000000056359 284735501 /nfs/dbraw/zinc/73/55/01/284735501.db2.gz YBQNHLJVILVQTF-UHFFFAOYSA-N -1 3 253.342 3.117 50 0 CGAAHM O=C1c2ccccc2C(=O)N1c1ccc([O-])c2ccccc21 ZINC000000227153 285021998 /nfs/dbraw/zinc/02/19/98/285021998.db2.gz SURIQYSDAVUTDF-UHFFFAOYSA-N -1 3 289.290 3.346 50 0 CGAAHM O=C([O-])c1ccc(CNCc2cccc(Cl)c2)cc1 ZINC000004657593 169994389 /nfs/dbraw/zinc/99/43/89/169994389.db2.gz ZNXHIRIYVWNDTI-UHFFFAOYSA-N -1 3 275.735 3.328 50 0 CGAAHM CCc1ccc2oc(C(=O)[N-]c3nonc3C)c(C)c2c1 ZINC000006811515 170245749 /nfs/dbraw/zinc/24/57/49/170245749.db2.gz LCMUPVPCZUVINJ-UHFFFAOYSA-N -1 3 285.303 3.247 50 0 CGAAHM O=c1nc(-c2cccnc2)[n-]c2scc(-c3ccco3)c21 ZINC000020369700 171167975 /nfs/dbraw/zinc/16/79/75/171167975.db2.gz QXDMSOBWAVILLY-UHFFFAOYSA-N -1 3 295.323 3.307 50 0 CGAAHM O=c1[n-]c(CN2CCCCC2)nc2c3ccccc3oc21 ZINC000020506504 171228643 /nfs/dbraw/zinc/22/86/43/171228643.db2.gz XOSGFDOSGGXMHJ-UHFFFAOYSA-N -1 3 283.331 3.068 50 0 CGAAHM Cc1nnc([N-]C(=O)c2occc2-c2ccccc2)s1 ZINC000044873891 175268993 /nfs/dbraw/zinc/26/89/93/175268993.db2.gz HAOHYXKFUNHZMV-UHFFFAOYSA-N -1 3 285.328 3.359 50 0 CGAAHM CS[C@@H](C)C(=O)Nc1cc(C(F)(F)F)ccc1[O-] ZINC000078992645 177412932 /nfs/dbraw/zinc/41/29/32/177412932.db2.gz PFWSMINTEQTSEG-LURJTMIESA-N -1 3 279.283 3.101 50 0 CGAAHM O=C(Nc1ncccc1[O-])c1ccc2ccccc2c1 ZINC000012646086 260063290 /nfs/dbraw/zinc/06/32/90/260063290.db2.gz CNIJXQWQXFSLAW-UHFFFAOYSA-N -1 3 264.284 3.193 50 0 CGAAHM COc1cccc2cc(-c3nc4ccccc4[n-]3)c(=O)oc21 ZINC000000291800 278043311 /nfs/dbraw/zinc/04/33/11/278043311.db2.gz DBZIRVVVKQSNGT-UHFFFAOYSA-N -1 3 292.294 3.345 50 0 CGAAHM CC(C)n1[n-]c(=O)c2c1NC(=O)C[C@@H]2c1ccccc1F ZINC000071280182 278119895 /nfs/dbraw/zinc/11/98/95/278119895.db2.gz JIJQKZCOGPLQPC-SNVBAGLBSA-N -1 3 289.310 3.020 50 0 CGAAHM O=c1[nH]nc2[n-]c(-c3ccccc3)cc(C(F)(F)F)c1-2 ZINC000005323911 280455070 /nfs/dbraw/zinc/45/50/70/280455070.db2.gz LCEPYAMDSAMBHY-UHFFFAOYSA-N -1 3 279.221 3.349 50 0 CGAAHM Cc1ccc(/C=C2/c3ccccc3C(=O)[N-]C2=O)cc1C ZINC000040139818 280753734 /nfs/dbraw/zinc/75/37/34/280753734.db2.gz FCEWKYBLGBREHJ-YBEGLDIGSA-N -1 3 277.323 3.114 50 0 CGAAHM Cc1ccccc1NC(=O)c1cc(-c2ccccn2)[n-]n1 ZINC000021940800 281352084 /nfs/dbraw/zinc/35/20/84/281352084.db2.gz BOBMNYZYFUJCES-UHFFFAOYSA-N -1 3 278.315 3.032 50 0 CGAAHM c1cnc2c(c1)cccc2-c1ccc(-c2nnn[n-]2)cc1 ZINC000095166241 345899881 /nfs/dbraw/zinc/89/98/81/345899881.db2.gz WFJAYCREJJTBNX-UHFFFAOYSA-N -1 3 273.299 3.082 50 0 CGAAHM c1cnc2c(c1)cccc2-c1ccc(-c2nn[n-]n2)cc1 ZINC000095166241 345899883 /nfs/dbraw/zinc/89/98/83/345899883.db2.gz WFJAYCREJJTBNX-UHFFFAOYSA-N -1 3 273.299 3.082 50 0 CGAAHM O=C(Nc1nccs1)c1cc([O-])c2ccccc2c1 ZINC000225400768 346304109 /nfs/dbraw/zinc/30/41/09/346304109.db2.gz VBTKXMXJVADRBD-UHFFFAOYSA-N -1 3 270.313 3.254 50 0 CGAAHM O=C1C=C([O-])CC(c2cccc(C(F)(F)F)c2)C1 ZINC000000109068 368292766 /nfs/dbraw/zinc/29/27/66/368292766.db2.gz FWTLOIJYBHLVCC-UHFFFAOYSA-N -1 3 256.223 3.111 50 0 CGAAHM Cc1cc2nc(-c3cc(N)ccc3[O-])oc2c(C)c1 ZINC000000352043 368345853 /nfs/dbraw/zinc/34/58/53/368345853.db2.gz SFNKCCNSFCFLKT-UHFFFAOYSA-N -1 3 254.289 3.399 50 0 CGAAHM Cc1ccc(O[C@@H](C)C(=O)Nc2ccccc2[O-])cc1 ZINC000000364628 368349585 /nfs/dbraw/zinc/34/95/85/368349585.db2.gz KAQYSNPEKNADMJ-LBPRGKRZSA-N -1 3 271.316 3.107 50 0 CGAAHM O=C(CSc1ccccc1)Nc1ccccc1[O-] ZINC000000470483 368374087 /nfs/dbraw/zinc/37/40/87/368374087.db2.gz AYHKIEDCIUVEDU-UHFFFAOYSA-N -1 3 259.330 3.123 50 0 CGAAHM Cc1ccc(NC(=O)/C=C/c2ccccc2)c([O-])c1 ZINC000003268759 368499142 /nfs/dbraw/zinc/49/91/42/368499142.db2.gz COHMFVDQWDUNIT-CSKARUKUSA-N -1 3 253.301 3.353 50 0 CGAAHM Cc1cccc(-c2nnc([N-]C(=O)c3ccco3)s2)c1 ZINC000007319011 368570517 /nfs/dbraw/zinc/57/05/17/368570517.db2.gz ZEIMSOSJOVUEGA-UHFFFAOYSA-N -1 3 285.328 3.359 50 0 CGAAHM O=C([N-]c1nc(-c2ccc(F)cc2)cs1)c1ccno1 ZINC000010253863 368578186 /nfs/dbraw/zinc/57/81/86/368578186.db2.gz ZQGCLOHAXXUKAP-UHFFFAOYSA-N -1 3 289.291 3.190 50 0 CGAAHM CCc1ccc2oc(-c3cc(N)ccc3[O-])nc2c1 ZINC000013126560 368644363 /nfs/dbraw/zinc/64/43/63/368644363.db2.gz LXXCOQFLSNNADZ-UHFFFAOYSA-N -1 3 254.289 3.345 50 0 aggregator CGAAHM C[C@H]1CCc2c(sc3[n-]c(=S)nc(N)c23)C1 ZINC000018038344 368737578 /nfs/dbraw/zinc/73/75/78/368737578.db2.gz XYQNAGGEYUXJJY-YFKPBYRVSA-N -1 3 251.380 3.061 50 0 CGAAHM O=C(CCCOc1ccc(F)cc1)Nc1ccccc1[O-] ZINC000024927499 368837783 /nfs/dbraw/zinc/83/77/83/368837783.db2.gz VGAVOYZFIOQBHK-UHFFFAOYSA-N -1 3 289.306 3.329 50 0 CGAAHM CC(C)c1ccc(C(=O)N(C)CCc2ccccn2)c([O-])c1 ZINC000063682712 369647953 /nfs/dbraw/zinc/64/79/53/369647953.db2.gz LPUSIRDJQCUAOE-UHFFFAOYSA-N -1 3 298.386 3.225 50 0 CGAAHM Cc1ccc([N-]S(=O)(=O)c2ccc(F)cc2)cc1C ZINC000000122271 169543819 /nfs/dbraw/zinc/54/38/19/169543819.db2.gz IJCSKFYHYFBPNB-UHFFFAOYSA-N -1 3 279.336 3.243 50 0 CGAAHM O=C1[N-]C(=O)C(=Cc2ccccc2C(F)(F)F)S1 ZINC000001158239 296356507 /nfs/dbraw/zinc/35/65/07/296356507.db2.gz YXDYUYLHVUQYKV-VMPITWQZSA-N -1 3 273.235 3.029 50 0 CGAAHM CC[C@H](C)c1ccc(-n2c(COC)n[n-]c2=S)cc1 ZINC000006394383 170197734 /nfs/dbraw/zinc/19/77/34/170197734.db2.gz UODTYVGSIIOAEL-JTQLQIEISA-N -1 3 277.393 3.216 50 0 CGAAHM Cc1ccc(C)c(S(=O)(=O)[N-]c2ccc(F)cc2F)c1 ZINC000007405056 170282743 /nfs/dbraw/zinc/28/27/43/170282743.db2.gz HBGGLAMVURUSAO-UHFFFAOYSA-N -1 3 297.326 3.382 50 0 CGAAHM O=C([N-]c1nncs1)c1cc(F)c(Cl)cc1Cl ZINC000021214755 171299760 /nfs/dbraw/zinc/29/97/60/171299760.db2.gz HHYXGTNEARSKOP-UHFFFAOYSA-N -1 3 292.122 3.236 50 0 CGAAHM N=C1Cc2ccccc2-c2ccccc2[C@@H]1C(=O)[O-] ZINC000002041753 303232509 /nfs/dbraw/zinc/23/25/09/303232509.db2.gz WCJRABXEJFJYFY-HNNXBMFYSA-N -1 3 251.285 3.098 50 0 CGAAHM COc1cccc(-c2oc3ccc(OC)cc3c(=O)c2[O-])c1 ZINC000000057882 368279973 /nfs/dbraw/zinc/27/99/73/368279973.db2.gz WOEUTFRCQAFFOM-UHFFFAOYSA-N -1 3 298.294 3.183 50 0 biogenic,in-vitro CGAAHM Cc1cc([N-]C(=O)c2c(C)onc2-c2ccccc2)no1 ZINC000000081345 368284127 /nfs/dbraw/zinc/28/41/27/368284127.db2.gz PEDRSXQFYAZEJY-UHFFFAOYSA-N -1 3 283.287 3.199 50 0 CGAAHM COc1ccc([N-]S(=O)(=O)c2ccc(Cl)cc2)cc1 ZINC000000127313 368295941 /nfs/dbraw/zinc/29/59/41/368295941.db2.gz XDNFQDBULRCKNM-UHFFFAOYSA-N -1 3 297.763 3.149 50 0 CGAAHM O=S(=O)([N-]c1ccccc1F)c1cccc(Cl)c1 ZINC000000464194 368372042 /nfs/dbraw/zinc/37/20/42/368372042.db2.gz YWSAQTXYJAHTIK-UHFFFAOYSA-N -1 3 285.727 3.280 50 0 CGAAHM Cc1ccc(OCC(=O)Nc2ccccc2[O-])c(C)c1 ZINC000000362699 368348819 /nfs/dbraw/zinc/34/88/19/368348819.db2.gz SYKITZDTGNLGLR-UHFFFAOYSA-N -1 3 271.316 3.027 50 0 CGAAHM Cc1ccc(OCC(=O)Nc2cc(Cl)ccc2[O-])cc1 ZINC000000362919 368348841 /nfs/dbraw/zinc/34/88/41/368348841.db2.gz KMVYNPYRUGIJPM-UHFFFAOYSA-N -1 3 291.734 3.372 50 0 CGAAHM [O-]c1ccccc1C1OCC([C@@H]2CC=CCC2)CO1 ZINC000000863051 368397978 /nfs/dbraw/zinc/39/79/78/368397978.db2.gz ZPWPDQYLZRYSGK-VEAWUBTESA-N -1 3 260.333 3.410 50 0 CGAAHM C/C=C(\C)c1nnc([N-]C(=O)c2cccs2)s1 ZINC000000618228 368391892 /nfs/dbraw/zinc/39/18/92/368391892.db2.gz PZILQNFQHIZPFY-XVNBXDOJSA-N -1 3 265.363 3.275 50 0 CGAAHM COc1cc2oc(-c3ccccc3)cc([O-])c-2c(=O)c1OC ZINC000002566769 368464917 /nfs/dbraw/zinc/46/49/17/368464917.db2.gz SIVAITYPYQQYAP-UHFFFAOYSA-N -1 3 298.294 3.183 50 0 biogenic,in-vitro CGAAHM NC(=O)C[C@H](c1ccccc1)c1cc(Cl)ccc1[O-] ZINC000013685224 368662556 /nfs/dbraw/zinc/66/25/56/368662556.db2.gz RVBNVWNRDNXNFJ-GFCCVEGCSA-N -1 3 275.735 3.053 50 0 CGAAHM Cc1ccc([O-])c(C(=O)NC[C@@H](C)c2ccccc2)c1 ZINC000023444721 368822219 /nfs/dbraw/zinc/82/22/19/368822219.db2.gz JYTOHRRCDSBOQD-CYBMUJFWSA-N -1 3 269.344 3.234 50 0 CGAAHM O=C(Nc1ncccc1[O-])c1csc(-c2ccccc2)n1 ZINC000058403660 369566934 /nfs/dbraw/zinc/56/69/34/369566934.db2.gz AIBMEDGWUQWIJY-UHFFFAOYSA-N -1 3 297.339 3.163 50 0 CGAAHM O=C1[N-]C(=O)/C(=C\c2ccccc2Cl)c2ccccc21 ZINC000069818014 369772001 /nfs/dbraw/zinc/77/20/01/369772001.db2.gz PUBUADMXQIDCRF-LCYFTJDESA-N -1 3 283.714 3.151 50 0 CGAAHM O=C1[N-]C(=O)/C(=C\c2ccc(Cl)cc2)c2ccccc21 ZINC000015661955 284858450 /nfs/dbraw/zinc/85/84/50/284858450.db2.gz NMTKUOMNMOJLOZ-ZROIWOOFSA-N -1 3 283.714 3.151 50 0 CGAAHM O=c1[nH]c(=S)[n-]nc1-c1cc(Cl)sc1Cl ZINC000003888567 285379574 /nfs/dbraw/zinc/37/95/74/285379574.db2.gz GTGRYVBHPXBCMU-UHFFFAOYSA-N -1 3 280.161 3.275 50 0 CGAAHM O=C([N-]c1nncs1)c1c(Cl)cccc1Cl ZINC000001217553 391911709 /nfs/dbraw/zinc/91/17/09/391911709.db2.gz PHPNMJBBIXUOMU-UHFFFAOYSA-N -1 3 274.132 3.097 50 0 CGAAHM Cc1ccc(-c2n[n-]c(C(F)(F)F)n2)c2cccnc12 ZINC000096137140 392245549 /nfs/dbraw/zinc/24/55/49/392245549.db2.gz YBTFTHLHRISLRY-UHFFFAOYSA-N -1 3 278.237 3.347 50 0 CGAAHM O=C([N-]c1nonc1-c1cccs1)c1ccccc1F ZINC000005485478 170103966 /nfs/dbraw/zinc/10/39/66/170103966.db2.gz TWMXCXMNXHZCBK-UHFFFAOYSA-N -1 3 289.291 3.190 50 0 CGAAHM Cc1[n-]n(-c2ccccc2)c(=O)c1C(=O)c1ccccc1F ZINC000005730147 170134641 /nfs/dbraw/zinc/13/46/41/170134641.db2.gz NLHWIHUAEDUTSR-UHFFFAOYSA-N -1 3 296.301 3.256 50 0 CGAAHM CC(C)(C)C(=O)CSc1n[n-]c(-c2cccs2)n1 ZINC000006035486 170170432 /nfs/dbraw/zinc/17/04/32/170170432.db2.gz PWRYZZFTYVSLDD-UHFFFAOYSA-N -1 3 281.406 3.241 50 0 CGAAHM O=C(Nc1ccccc1[O-])[C@@H]1C[C@H]1c1ccccc1F ZINC000009337081 170372571 /nfs/dbraw/zinc/37/25/71/170372571.db2.gz FTKFDOKQBDSHPW-NWDGAFQWSA-N -1 3 271.291 3.274 50 0 CGAAHM O=C1C[C@@H](c2ccccc2)Cc2[n-]c3ccccc3c(=O)c21 ZINC000005204528 280269704 /nfs/dbraw/zinc/26/97/04/280269704.db2.gz DVJZPYLNGFQHRQ-ZDUSSCGKSA-N -1 3 289.334 3.441 50 0 CGAAHM C[C@H]1CCCc2sc3[n-]c(=S)nc(N)c3c21 ZINC000005954791 290523932 /nfs/dbraw/zinc/52/39/32/290523932.db2.gz SMBJIYFZYRKQOH-YFKPBYRVSA-N -1 3 251.380 3.376 50 0 CGAAHM C[C@@H]1C[C@@H](c2ccccc2)CN1C(=O)c1cc([O-])cc(O)c1 ZINC000134134582 346079894 /nfs/dbraw/zinc/07/98/94/346079894.db2.gz IONDTKADDCXBLM-IUODEOHRSA-N -1 3 297.354 3.116 50 0 CGAAHM C[C@H]1[C@@H](c2ccccc2)CCN1C(=O)c1cc([O-])cc(O)c1 ZINC000152787287 346143608 /nfs/dbraw/zinc/14/36/08/346143608.db2.gz LESCPVANEADUBC-SJCJKPOMSA-N -1 3 297.354 3.116 50 0 CGAAHM O=C(Nc1ccc([O-])cc1F)c1scnc1C1CC1 ZINC000121849951 187000581 /nfs/dbraw/zinc/00/05/81/187000581.db2.gz MKQVXRKEVKZRND-UHFFFAOYSA-N -1 3 278.308 3.118 50 0 CGAAHM O=C([O-])c1oc2ccccc2c1NC(=O)c1ccccc1 ZINC000000217581 368318673 /nfs/dbraw/zinc/31/86/73/368318673.db2.gz MXAHQZHSSZMMEZ-UHFFFAOYSA-N -1 3 281.267 3.383 50 0 CGAAHM O=C([O-])C1CCN(Cc2ccc(C(F)(F)F)cc2)CC1 ZINC000003747646 368517557 /nfs/dbraw/zinc/51/75/57/368517557.db2.gz OQCSXSSVAUPVIX-UHFFFAOYSA-N -1 3 287.281 3.002 50 0 CGAAHM COc1ccc(-c2c(C)[nH]nc2-c2ccc(O)cc2[O-])cc1 ZINC000004641406 368552821 /nfs/dbraw/zinc/55/28/21/368552821.db2.gz GSBFARPNIZUMHA-UHFFFAOYSA-N -1 3 296.326 3.472 50 0 in-vivo CGAAHM Cc1cc(OCC(=O)Nc2ccccc2[O-])ccc1Cl ZINC000012615635 368621365 /nfs/dbraw/zinc/62/13/65/368621365.db2.gz ADWBDSHFTPSPGP-UHFFFAOYSA-N -1 3 291.734 3.372 50 0 CGAAHM O=c1[n-]c(Cc2ccccc2)nc2c3ccccc3oc21 ZINC000018106619 368739368 /nfs/dbraw/zinc/73/93/68/368739368.db2.gz JMQVNCVXXWGYTA-UHFFFAOYSA-N -1 3 276.295 3.260 50 0 aggregator CGAAHM O=C(N[C@H]1CCC[C@H](C(F)(F)F)C1)c1ccccc1[O-] ZINC000023386926 368821841 /nfs/dbraw/zinc/82/18/41/368821841.db2.gz XSJRUKQWUYYRMF-UWVGGRQHSA-N -1 3 287.281 3.243 50 0 CGAAHM O=C(Nc1ccccc1F)c1cc(-c2ccco2)[n-]n1 ZINC000028268613 368883037 /nfs/dbraw/zinc/88/30/37/368883037.db2.gz OPPCWLMYORZHND-UHFFFAOYSA-N -1 3 271.251 3.061 50 0 CGAAHM O=C(Nc1ccccc1F)c1cc(-c2ccco2)n[n-]1 ZINC000028268613 368883041 /nfs/dbraw/zinc/88/30/41/368883041.db2.gz OPPCWLMYORZHND-UHFFFAOYSA-N -1 3 271.251 3.061 50 0 CGAAHM COc1ccc(/C=C/C(=O)[O-])cc1CN1CCC[C@@H](C)C1 ZINC000034925018 368979658 /nfs/dbraw/zinc/97/96/58/368979658.db2.gz IRLOHWFXLGDKOU-STMXVASLSA-N -1 3 289.375 3.025 50 0 CGAAHM Cc1ccncc1NC(=O)c1c[n-]nc1-c1ccccc1 ZINC000076065703 369927597 /nfs/dbraw/zinc/92/75/97/369927597.db2.gz PGTHLPNQNOQUGB-UHFFFAOYSA-N -1 3 278.315 3.032 50 0 CGAAHM O=C1S/C(=C/c2ccncc2)C(=O)N1c1ccc([O-])cc1 ZINC000027229376 391952882 /nfs/dbraw/zinc/95/28/82/391952882.db2.gz RBJVTNUQBWOIBG-UKTHLTGXSA-N -1 3 298.323 3.028 50 0 CGAAHM CCCC[N-]S(=O)(=O)c1ccc(Cl)c(Cl)c1 ZINC000004820692 170023339 /nfs/dbraw/zinc/02/33/39/170023339.db2.gz RTUFXDJWAWGVKL-UHFFFAOYSA-N -1 3 282.192 3.072 50 0 CGAAHM CCc1cc(=O)[n-]c(Nc2ccc(Cl)cc2C)n1 ZINC000005183593 170074352 /nfs/dbraw/zinc/07/43/52/170074352.db2.gz ISTVSGKHROEHSZ-UHFFFAOYSA-N -1 3 263.728 3.038 50 0 CGAAHM CC[C@@]1(C)Cc2c(sc3[n-]c(=S)nc(N)c23)CO1 ZINC000005686631 170128810 /nfs/dbraw/zinc/12/88/10/170128810.db2.gz LSKFYHUINFRSJU-LBPRGKRZSA-N -1 3 281.406 3.177 50 0 CGAAHM CCc1nonc1[N-]C(=O)c1oc2ccc(C)cc2c1C ZINC000006743430 170238444 /nfs/dbraw/zinc/23/84/44/170238444.db2.gz SBGGHKYINYFMJR-UHFFFAOYSA-N -1 3 285.303 3.247 50 0 CGAAHM Cc1ccc(NC(=O)c2cc(-c3ccccc3)[nH]n2)c([O-])c1 ZINC000007775167 170301138 /nfs/dbraw/zinc/30/11/38/170301138.db2.gz CSWLUTTWWIOHHI-UHFFFAOYSA-N -1 3 293.326 3.343 50 0 CGAAHM O=c1cc(-c2ccccc2)nc(NCc2ccccc2)[n-]1 ZINC000008844058 170357118 /nfs/dbraw/zinc/35/71/18/170357118.db2.gz VUGHSKNAAGOYPL-UHFFFAOYSA-N -1 3 277.327 3.049 50 0 CGAAHM Cc1ccc(C(=O)[N-]c2nnc(Cc3ccccc3)s2)o1 ZINC000009460031 170377443 /nfs/dbraw/zinc/37/74/43/170377443.db2.gz IVPBTYWPFANSLO-UHFFFAOYSA-N -1 3 299.355 3.283 50 0 CGAAHM CCCc1nnc([N-]C(=O)c2ccc(Cl)s2)s1 ZINC000009514199 170380028 /nfs/dbraw/zinc/38/00/28/170380028.db2.gz DFMDPPXSQIFXNF-UHFFFAOYSA-N -1 3 287.797 3.458 50 0 CGAAHM COc1cccc(-c2noc([N-]Cc3cccs3)n2)c1 ZINC000021631144 171317675 /nfs/dbraw/zinc/31/76/75/171317675.db2.gz LDHWFIYXGZZSCC-UHFFFAOYSA-N -1 3 287.344 3.419 50 0 CGAAHM CCOC(=O)c1cnc(SCc2ccc(C)cc2)[n-]1 ZINC000035606149 172292768 /nfs/dbraw/zinc/29/27/68/172292768.db2.gz RBCXGISXKXCJNZ-UHFFFAOYSA-N -1 3 276.361 3.187 50 0 CGAAHM O=C([N-]c1c2nsnc2ccc1Cl)c1ccco1 ZINC000002438523 280004125 /nfs/dbraw/zinc/00/41/25/280004125.db2.gz RBGLGXSJYLRXPN-UHFFFAOYSA-N -1 3 279.708 3.190 50 0 CGAAHM Cc1cc(C(=O)[N-]c2nc3c(cccc3Cl)s2)on1 ZINC000012422362 280373827 /nfs/dbraw/zinc/37/38/27/280373827.db2.gz SWDMBHUWEZWMCU-UHFFFAOYSA-N -1 3 293.735 3.498 50 0 CGAAHM Cc1nc(C(C)(C)NCc2nc(C)ccc2[O-])sc1C ZINC000124746141 187152081 /nfs/dbraw/zinc/15/20/81/187152081.db2.gz NESAEXBPPCXEAF-UHFFFAOYSA-N -1 3 291.420 3.194 50 0 CGAAHM Cc1cc(C)c2c(n1)sc1c2[n-]c(C)nc1=S ZINC000004873438 344860443 /nfs/dbraw/zinc/86/04/43/344860443.db2.gz ACOVXGDNMNCXKR-UHFFFAOYSA-N -1 3 261.375 3.453 50 0 CGAAHM C/C(=C\c1c([O-])nc2cc(C)ccn2c1=O)c1ccccc1 ZINC000075260679 345498627 /nfs/dbraw/zinc/49/86/27/345498627.db2.gz JHNUEIYEFPNZPD-ACCUITESSA-N -1 3 292.338 3.269 50 0 CGAAHM Cc1cc(=O)[n-]c(CN[C@@H](c2cccs2)C(C)(C)C)n1 ZINC000079065609 345629343 /nfs/dbraw/zinc/62/93/43/345629343.db2.gz ZXIYKPSNLAVSQO-AWEZNQCLSA-N -1 3 291.420 3.017 50 0 CGAAHM COc1c(C)cc(CNCc2ccc(C(=O)[O-])cc2)cc1C ZINC000170090871 346193684 /nfs/dbraw/zinc/19/36/84/346193684.db2.gz VQGIXKPAUSXOKE-UHFFFAOYSA-N -1 3 299.370 3.300 50 0 CGAAHM CC(C)Nc1cccc(CNC(=O)c2cccc([O-])c2)c1 ZINC000195556761 346274104 /nfs/dbraw/zinc/27/41/04/346274104.db2.gz NBGMWVWAIZPMOK-UHFFFAOYSA-N -1 3 284.359 3.143 50 0 CGAAHM COc1ccc(NC(=O)c2ccc([O-])cc2)cc1Cl ZINC000000131816 368298100 /nfs/dbraw/zinc/29/81/00/368298100.db2.gz RJUGPBKRIQXQQJ-UHFFFAOYSA-N -1 3 277.707 3.307 50 0 CGAAHM Cc1ccc(O[C@H](C)C(=O)Nc2ccccc2[O-])cc1 ZINC000000364629 368349300 /nfs/dbraw/zinc/34/93/00/368349300.db2.gz KAQYSNPEKNADMJ-GFCCVEGCSA-N -1 3 271.316 3.107 50 0 CGAAHM CCCCS(=O)(=O)[N-]c1cc(C(C)(C)C)ccc1O ZINC000003331929 368502340 /nfs/dbraw/zinc/50/23/40/368502340.db2.gz ZDTYDXFWTYYHPR-UHFFFAOYSA-N -1 3 285.409 3.232 50 0 CGAAHM O=S(=O)(Cc1ccc(Cl)cc1)[N-]c1ccccc1F ZINC000002876705 368482361 /nfs/dbraw/zinc/48/23/61/368482361.db2.gz SSDVUAYDRGNXAW-UHFFFAOYSA-N -1 3 299.754 3.421 50 0 CGAAHM COc1c([O-])c(OCc2ccccc2)ccc1C(C)=O ZINC000003123005 368492829 /nfs/dbraw/zinc/49/28/29/368492829.db2.gz KUIYPHHTGJJLLH-UHFFFAOYSA-N -1 3 272.300 3.182 50 0 CGAAHM Cc1ccsc1CNCc1ccc(C(=O)[O-])cc1 ZINC000004488629 368547176 /nfs/dbraw/zinc/54/71/76/368547176.db2.gz IPVBUYUVDYGPAO-UHFFFAOYSA-N -1 3 261.346 3.045 50 0 CGAAHM COc1ccc(Nc2[n-]c(=S)nnc2C)cc1Cl ZINC000012202796 368604921 /nfs/dbraw/zinc/60/49/21/368604921.db2.gz XLKQPTTYIPHPAY-UHFFFAOYSA-N -1 3 282.756 3.248 50 0 CGAAHM O=C(NCc1ccc(C(F)(F)F)cc1)c1ccccc1[O-] ZINC000012623699 368622362 /nfs/dbraw/zinc/62/23/62/368622362.db2.gz DQNUIRCVVWHQEH-UHFFFAOYSA-N -1 3 295.260 3.341 50 0 CGAAHM O=C([N-]c1nnc(C2CC2)s1)c1ccc(Cl)cc1F ZINC000012764640 368627149 /nfs/dbraw/zinc/62/71/49/368627149.db2.gz AMDXMEJBXNHNDT-UHFFFAOYSA-N -1 3 297.742 3.460 50 0 CGAAHM O=C(Nc1ccccc1[O-])c1cccc2ncccc21 ZINC000012915253 368633592 /nfs/dbraw/zinc/63/35/92/368633592.db2.gz ZACRIBDJZAKRKC-UHFFFAOYSA-N -1 3 264.284 3.193 50 0 CGAAHM Cc1cc(C)cc(NC(=O)C(=S)[N-]Cc2ccccc2)c1 ZINC000013598771 368659134 /nfs/dbraw/zinc/65/91/34/368659134.db2.gz DWTXTHXWMBFBKI-UHFFFAOYSA-N -1 3 298.411 3.359 50 0 CGAAHM [O-]c1ccc(CN[C@H]2COc3ccccc3C2)cc1Cl ZINC000015075923 368690150 /nfs/dbraw/zinc/69/01/50/368690150.db2.gz HRZXRCGAMFCMCI-CYBMUJFWSA-N -1 3 289.762 3.139 50 0 CGAAHM Cc1ccc(-c2nsc([N-]C(=O)c3ccco3)n2)s1 ZINC000015859999 368704751 /nfs/dbraw/zinc/70/47/51/368704751.db2.gz WPZDBCUARMLPRB-UHFFFAOYSA-N -1 3 291.357 3.420 50 0 CGAAHM COc1ccccc1Oc1c[nH]nc1-c1ccc(O)cc1[O-] ZINC000018169365 368740041 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ZINC000254501577 377709116 /nfs/dbraw/zinc/70/91/16/377709116.db2.gz QCQROWBWQSSSTI-UHFFFAOYSA-N -1 3 292.342 3.398 50 0 CGAAHM O=c1nc2n(c3ccccc13)CC/C2=C/c1ccccc1[O-] ZINC000011692051 285227010 /nfs/dbraw/zinc/22/70/10/285227010.db2.gz KBBQWWUIPWWKEZ-QBFSEMIESA-N -1 3 290.322 3.046 50 0 CGAAHM Cc1ccc(-c2cc(C(=O)[N-]c3nccs3)on2)cc1 ZINC000032922737 391971596 /nfs/dbraw/zinc/97/15/96/391971596.db2.gz PELYVZVXWRVJPV-UHFFFAOYSA-N -1 3 285.328 3.359 50 0 CGAAHM CCc1ccc(S(=O)(=O)[N-]c2ccc(OC)cc2)cc1 ZINC000005133499 170069642 /nfs/dbraw/zinc/06/96/42/170069642.db2.gz LPDJNGOSSXZOOR-UHFFFAOYSA-N -1 3 291.372 3.058 50 0 CGAAHM CCc1ccccc1[N-]S(=O)(=O)c1ccc(F)c(C)c1 ZINC000006703496 170230383 /nfs/dbraw/zinc/23/03/83/170230383.db2.gz MRYNHTWFIXREBZ-UHFFFAOYSA-N -1 3 293.363 3.497 50 0 CGAAHM Cc1nc(NCc2ccccc2)[n-]c(=O)c1CCC(C)C ZINC000008763108 170354683 /nfs/dbraw/zinc/35/46/83/170354683.db2.gz QORUALHRADGLHA-UHFFFAOYSA-N -1 3 285.391 3.279 50 0 CGAAHM Cc1ccc(CNc2nc(-c3ccccc3)cc(=O)[n-]2)cc1 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CCCC(=O)c1cc(C(=O)CCC)c(O)c(C)c1[O-] ZINC000000386238 368355679 /nfs/dbraw/zinc/35/56/79/368355679.db2.gz LRNCRCWXBAXVRI-UHFFFAOYSA-N -1 3 264.321 3.372 50 0 CGAAHM [O-]c1ccccc1-c1oncc1-c1ccc2c(c1)OCCO2 ZINC000000408890 368360265 /nfs/dbraw/zinc/36/02/65/368360265.db2.gz JSLRNEKQPKEEQU-UHFFFAOYSA-N -1 3 295.294 3.485 50 0 biogenic CGAAHM O=C(Nc1ccccc1[O-])c1cccc(Br)c1 ZINC000001556648 368417734 /nfs/dbraw/zinc/41/77/34/368417734.db2.gz YXECCGBIGMMQLG-UHFFFAOYSA-N -1 3 292.132 3.407 50 0 CGAAHM O=C1C[C@@H](c2ccc(Cl)cc2)c2c([O-])cc(O)cc2O1 ZINC000001387372 368408797 /nfs/dbraw/zinc/40/87/97/368408797.db2.gz PGQLWUARJSRWOT-NSHDSACASA-N -1 3 290.702 3.192 50 0 CGAAHM Cc1ccc(CO[N-]C(=O)c2c(F)cccc2F)cc1 ZINC000002792057 368478657 /nfs/dbraw/zinc/47/86/57/368478657.db2.gz WSNBQDIRCNZKKH-UHFFFAOYSA-N -1 3 277.270 3.135 50 0 CGAAHM CCCC[N-]S(=O)(=O)c1cc(Cl)ccc1Cl ZINC000002986155 368487201 /nfs/dbraw/zinc/48/72/01/368487201.db2.gz GZTKJVPOROKRPU-UHFFFAOYSA-N -1 3 282.192 3.072 50 0 CGAAHM COc1ccc([O-])c(-c2n[nH]cc2C(=O)c2ccccc2)c1 ZINC000004102472 368531069 /nfs/dbraw/zinc/53/10/69/368531069.db2.gz RPYHTCJCLGQTCV-UHFFFAOYSA-N -1 3 294.310 3.022 50 0 CGAAHM Cn1c(/C=C/c2ccccc2)nnc1-c1ccccc1[O-] ZINC000004171721 368535599 /nfs/dbraw/zinc/53/55/99/368535599.db2.gz MHFXEAFCHFLVOM-VAWYXSNFSA-N -1 3 277.327 3.358 50 0 CGAAHM CCn1c2ccccc2nc1NC(=O)c1cc(C)ccc1[O-] ZINC000010651187 368585364 /nfs/dbraw/zinc/58/53/64/368585364.db2.gz ZKVRMICRLNQANH-UHFFFAOYSA-N -1 3 295.342 3.323 50 0 CGAAHM Cc1ccc([O-])c(C(=O)Nc2ccc3c(c2)CCC3)c1 ZINC000012208578 368606551 /nfs/dbraw/zinc/60/65/51/368606551.db2.gz MMDHOFWYSXMZFL-UHFFFAOYSA-N -1 3 267.328 3.442 50 0 CGAAHM C[C@]12CC3CC(C(=O)[N-]C4=NCCS4)(C1)C[C@@](C)(C3)C2 ZINC000013153201 368644871 /nfs/dbraw/zinc/64/48/71/368644871.db2.gz XLVMPERBAHLQIC-ZDELEMRZSA-N -1 3 292.448 3.202 50 0 CGAAHM O=C(CSc1ccc(F)cc1F)Nc1ccccc1[O-] ZINC000013986846 368673251 /nfs/dbraw/zinc/67/32/51/368673251.db2.gz KCSAAJMZIOONQS-UHFFFAOYSA-N -1 3 295.310 3.401 50 0 CGAAHM CC(C)CNc1nc(-c2ccc(O)cc2[O-])cs1 ZINC000014183955 368676536 /nfs/dbraw/zinc/67/65/36/368676536.db2.gz CXBNJGAOJDLAIN-UHFFFAOYSA-N -1 3 264.350 3.289 50 0 CGAAHM CCCn1c(=O)[n-]nc1S[C@@H](C)c1ccc(F)cc1 ZINC000023894739 368825460 /nfs/dbraw/zinc/82/54/60/368825460.db2.gz VZLXKLKTXFQLSA-VIFPVBQESA-N -1 3 281.356 3.386 50 0 CGAAHM CC(C)c1cc([N-]C(=O)COc2ccc(F)cc2F)on1 ZINC000031712785 368917710 /nfs/dbraw/zinc/91/77/10/368917710.db2.gz CNNGCQIZYIKJPY-UHFFFAOYSA-N -1 3 296.273 3.094 50 0 CGAAHM Cc1ccc([O-])c(C(=O)N[C@H](C)CCc2ccccc2)c1 ZINC000032999962 368956448 /nfs/dbraw/zinc/95/64/48/368956448.db2.gz VKGBJSMQWXTIPE-CQSZACIVSA-N -1 3 283.371 3.452 50 0 CGAAHM O=C([O-])[C@H](NCc1ccccc1)c1c[nH]c2ccccc21 ZINC000036047650 369007240 /nfs/dbraw/zinc/00/72/40/369007240.db2.gz BJDDLDRDCPAFEJ-MRXNPFEDSA-N -1 3 280.327 3.083 50 0 biogenic CGAAHM CCc1ccc(Cc2nnc([N-]C(=O)c3ccco3)o2)cc1 ZINC000036657951 369024726 /nfs/dbraw/zinc/02/47/26/369024726.db2.gz MIVSOBMBKPPCHB-UHFFFAOYSA-N -1 3 297.314 3.068 50 0 CGAAHM O=C(Nc1ccccc1[O-])c1cc(-c2cccs2)on1 ZINC000058513644 369569747 /nfs/dbraw/zinc/56/97/47/369569747.db2.gz SODDYRLFPGTLDZ-UHFFFAOYSA-N -1 3 286.312 3.361 50 0 CGAAHM CCCCN(C)c1ccc(C(=O)Nc2ncccc2[O-])cc1 ZINC000065474941 369679441 /nfs/dbraw/zinc/67/94/41/369679441.db2.gz ISNLKQKXTQSYTQ-UHFFFAOYSA-N -1 3 299.374 3.276 50 0 CGAAHM O=C(Nc1ncccc1[O-])[C@@H]1C[C@@H]1c1ccccc1Cl ZINC000065504160 369681281 /nfs/dbraw/zinc/68/12/81/369681281.db2.gz YWTLRZXXIBFKTE-GHMZBOCLSA-N -1 3 288.734 3.183 50 0 CGAAHM Cc1cc([C@H](C)N[C@@H](C)c2nc(C)cc(=O)[n-]2)c(C)o1 ZINC000192780749 375789430 /nfs/dbraw/zinc/78/94/30/375789430.db2.gz KWAKTZCFLODZMO-QWRGUYRKSA-N -1 3 275.352 3.112 50 0 CGAAHM O=C1C=C([O-])CC(c2ccc(Cl)cc2Cl)C1 ZINC000004640321 296313871 /nfs/dbraw/zinc/31/38/71/296313871.db2.gz YZKLUEWQADEGKP-UHFFFAOYSA-N -1 3 257.116 3.399 50 0 CGAAHM O=C1c2cccc3cccc(c32)C(=O)N1c1ccc([O-])cc1 ZINC000000187477 285018222 /nfs/dbraw/zinc/01/82/22/285018222.db2.gz MBOMACZFYPHXRJ-UHFFFAOYSA-N -1 3 289.290 3.346 50 0 CGAAHM O=C1c2cccc3ccc([O-])c(c32)C(=O)c2ccccc21 ZINC000000044147 296439143 /nfs/dbraw/zinc/43/91/43/296439143.db2.gz RYIXGBOAKDXYTQ-UHFFFAOYSA-N -1 3 274.275 3.321 50 0 CGAAHM O=C(c1ccccc1[O-])N1CC[C@@H](c2cccc(F)c2)C1 ZINC000069595351 256878003 /nfs/dbraw/zinc/87/80/03/256878003.db2.gz BVRBOISZHIOFLR-CYBMUJFWSA-N -1 3 285.318 3.161 50 0 CGAAHM O=C(Nc1ccccc1Cl)c1n[n-]nc1-c1ccccc1 ZINC000194158495 392904509 /nfs/dbraw/zinc/90/45/09/392904509.db2.gz OVQCMVFAFSOAIS-UHFFFAOYSA-N -1 3 298.733 3.377 50 0 CGAAHM CCc1nnc([N-]C(=O)c2cc3cc(C)ccc3o2)s1 ZINC000011690577 397604142 /nfs/dbraw/zinc/60/41/42/397604142.db2.gz UWVUNORFCMFLIQ-UHFFFAOYSA-N -1 3 287.344 3.407 50 0 CGAAHM CCc1ccc2[nH]c(=O)c(-c3ccccc3)c([O-])c2c1 ZINC000005799775 170141516 /nfs/dbraw/zinc/14/15/16/170141516.db2.gz BDDZWCQQOAUPRG-UHFFFAOYSA-N -1 3 265.312 3.463 50 0 CGAAHM Cn1c2ccccc2c(CNCc2ccccc2)c1C(=O)[O-] ZINC000006919877 170255388 /nfs/dbraw/zinc/25/53/88/170255388.db2.gz UVSOREYPTJLPJX-UHFFFAOYSA-N -1 3 294.354 3.166 50 0 CGAAHM Cc1ccc(NC(=O)c2ccc(C)c(F)c2)c([O-])c1 ZINC000007960381 170309892 /nfs/dbraw/zinc/30/98/92/170309892.db2.gz DMSJMQIEFYEFAQ-UHFFFAOYSA-N -1 3 259.280 3.400 50 0 CGAAHM CC(=O)c1c(C)[nH]c(C(=O)Nc2ccc(C)cc2[O-])c1C ZINC000009389882 170375974 /nfs/dbraw/zinc/37/59/74/170375974.db2.gz GVURSFQZAGJHEE-UHFFFAOYSA-N -1 3 286.331 3.100 50 0 CGAAHM O=C(Nc1ccccc1[O-])c1ccc(OC(F)F)cc1 ZINC000009995948 170393607 /nfs/dbraw/zinc/39/36/07/170393607.db2.gz OIKNRXFQDOGGLJ-UHFFFAOYSA-N -1 3 279.242 3.246 50 0 CGAAHM O=C(Cc1ccc(Cl)c(Cl)c1)Nc1ncccc1[O-] ZINC000022263373 171383063 /nfs/dbraw/zinc/38/30/63/171383063.db2.gz OEBUDNWCPIRIEV-UHFFFAOYSA-N -1 3 297.141 3.275 50 0 CGAAHM Cc1c2cccc(F)c2oc1C(=O)Nc1ncccc1[O-] ZINC000022263968 171383236 /nfs/dbraw/zinc/38/32/36/171383236.db2.gz WGJWKURFGXBDMP-UHFFFAOYSA-N -1 3 286.262 3.233 50 0 CGAAHM CC(C)CNc1nc(C(=O)Nc2ccccc2[O-])cs1 ZINC000040288334 174219812 /nfs/dbraw/zinc/21/98/12/174219812.db2.gz QVUVJXFLVVTONB-UHFFFAOYSA-N -1 3 291.376 3.169 50 0 CGAAHM C[C@H]1CCCN(c2nc(-c3ccc(O)cc3[O-])cs2)C1 ZINC000048640756 416457016 /nfs/dbraw/zinc/45/70/16/416457016.db2.gz ODXWLFDSJRJJRS-JTQLQIEISA-N -1 3 290.388 3.458 50 0 CGAAHM Cc1nc(C)c(Cc2cccc3ccccc32)c(=O)[n-]1 ZINC000018067469 279076829 /nfs/dbraw/zinc/07/68/29/279076829.db2.gz SCVIVQSOBHIMST-UHFFFAOYSA-N -1 3 264.328 3.131 50 0 CGAAHM CC(C)n1[n-]c(=O)c2c1NC(=O)CSC21CCCCC1 ZINC000004487101 280790069 /nfs/dbraw/zinc/79/00/69/280790069.db2.gz UFOLOVKBNCYIFT-UHFFFAOYSA-N -1 3 295.408 3.014 50 0 CGAAHM CCc1cc(C(=O)Cc2ccc(OC)cc2)c(O)cc1[O-] ZINC000000238472 368321631 /nfs/dbraw/zinc/32/16/31/368321631.db2.gz GWWHYRTVXNSDII-UHFFFAOYSA-N -1 3 286.327 3.094 50 0 biogenic CGAAHM CCOc1ccc([N-]S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000000588463 368391171 /nfs/dbraw/zinc/39/11/71/368391171.db2.gz FTVOUBSCXARJAK-UHFFFAOYSA-N -1 3 291.372 3.195 50 0 CGAAHM Cc1ccc(-n2c(COc3ccccc3)n[n-]c2=S)cc1 ZINC000001440153 368414565 /nfs/dbraw/zinc/41/45/65/368414565.db2.gz KHMGQCYNQSFECJ-UHFFFAOYSA-N -1 3 297.383 3.443 50 0 CGAAHM CC[C@@H](NC(=O)c1ccccc1[O-])c1ccccc1 ZINC000001125018 368402978 /nfs/dbraw/zinc/40/29/78/368402978.db2.gz CCKMCUUAZUYUCJ-CQSZACIVSA-N -1 3 255.317 3.273 50 0 CGAAHM CCCCCC[N-]C(=O)[C@](F)(Cl)C(F)(F)F ZINC000003161335 368495054 /nfs/dbraw/zinc/49/50/54/368495054.db2.gz BVIBHAWMLFSOTF-MRVPVSSYSA-N -1 3 263.662 3.150 50 0 CGAAHM CCc1ccc(S(=O)(=O)[N-]c2cccc(C)c2)cc1 ZINC000004660819 368554994 /nfs/dbraw/zinc/55/49/94/368554994.db2.gz ASNOWYGBUKVSCR-UHFFFAOYSA-N -1 3 275.373 3.358 50 0 CGAAHM O=C([O-])[C@@H](c1c[nH]c2ccc(Cl)cc21)N1CCCCC1 ZINC000012407566 368611753 /nfs/dbraw/zinc/61/17/53/368611753.db2.gz ZVFIKDFNSPXCRM-CQSZACIVSA-N -1 3 292.766 3.433 50 0 CGAAHM CCCCNc1nc(-c2ccc(O)cc2[O-])cs1 ZINC000014169519 368675861 /nfs/dbraw/zinc/67/58/61/368675861.db2.gz CVDIYZYFHFQKSU-UHFFFAOYSA-N -1 3 264.350 3.433 50 0 CGAAHM O=C([N-]c1nncs1)c1cc2cc(Cl)ccc2o1 ZINC000021215106 368809939 /nfs/dbraw/zinc/80/99/39/368809939.db2.gz SQCGXCOQYSJWJA-UHFFFAOYSA-N -1 3 279.708 3.190 50 0 CGAAHM Cc1ccc([O-])c(C(=O)NCc2ccc(C)c(F)c2)c1 ZINC000024284383 368830751 /nfs/dbraw/zinc/83/07/51/368830751.db2.gz JYLFJXICPHSYQY-UHFFFAOYSA-N -1 3 273.307 3.078 50 0 CGAAHM O=C1S/C(=C/c2cccnc2)C(=O)N1c1ccc([O-])cc1 ZINC000027229297 368868807 /nfs/dbraw/zinc/86/88/07/368868807.db2.gz KZZHNZJVIBASBA-MDWZMJQESA-N -1 3 298.323 3.028 50 0 CGAAHM CC(C)(CC(=O)Nc1ncccc1[O-])c1ccccc1 ZINC000067571086 369720580 /nfs/dbraw/zinc/72/05/80/369720580.db2.gz PKVMPMIAUQVMQM-UHFFFAOYSA-N -1 3 270.332 3.094 50 0 CGAAHM CCCCCc1nnc([N-]C(=O)c2oc(C)nc2C)s1 ZINC000174159490 373261031 /nfs/dbraw/zinc/26/10/31/373261031.db2.gz DKLHMJHAFCSOFE-UHFFFAOYSA-N -1 3 294.380 3.128 50 0 CGAAHM Cc1c(F)cccc1NC(=O)c1n[n-]nc1-c1ccccc1 ZINC000189189452 375338468 /nfs/dbraw/zinc/33/84/68/375338468.db2.gz PKIJFQYBSYEPCQ-UHFFFAOYSA-N -1 3 296.305 3.172 50 0 CGAAHM CCc1ccccc1NC(=O)c1n[n-]nc1-c1ccccc1 ZINC000575606740 377921123 /nfs/dbraw/zinc/92/11/23/377921123.db2.gz JCLVJIBPTJVBDN-UHFFFAOYSA-N -1 3 292.342 3.286 50 0 CGAAHM CC(C)c1ccc(C(=O)Nc2ncccc2[O-])cc1 ZINC000012523136 391929350 /nfs/dbraw/zinc/92/93/50/391929350.db2.gz NSVDNBGUYMBBOB-UHFFFAOYSA-N -1 3 256.305 3.163 50 0 CGAAHM Cc1ccc2oc(-c3ccc(-n4cnnc4)cc3[O-])nc2c1 ZINC000045920453 391989025 /nfs/dbraw/zinc/98/90/25/391989025.db2.gz WMJQAJXIHAIXMJ-UHFFFAOYSA-N -1 3 292.298 3.090 50 0 CGAAHM Cc1cc2c(cc1C)NC(=O)CC(c1ccccc1[O-])=N2 ZINC000100915821 392269458 /nfs/dbraw/zinc/26/94/58/392269458.db2.gz BXNCJOWGZUKOAE-UHFFFAOYSA-N -1 3 280.327 3.472 50 0 CGAAHM Cc1cc(=S)n2[n-]cc(-c3ccc(F)cc3)c2n1 ZINC000009134060 397603768 /nfs/dbraw/zinc/60/37/68/397603768.db2.gz MZRYFVDKLGHPNY-UHFFFAOYSA-N -1 3 259.309 3.133 50 0 CGAAHM CC(C)CSc1nnc([N-]C(=O)c2ccco2)s1 ZINC000004723899 170005982 /nfs/dbraw/zinc/00/59/82/170005982.db2.gz NKUJQTRMAPYIGG-UHFFFAOYSA-N -1 3 283.378 3.132 50 0 CGAAHM Cn1nc(/C=C/c2ccc(F)cc2)nc1-c1ccccc1[O-] ZINC000004786456 170016678 /nfs/dbraw/zinc/01/66/78/170016678.db2.gz FOKMIKRZJOHGMP-DHZHZOJOSA-N -1 3 295.317 3.497 50 0 CGAAHM CCOc1ccc(S(=O)(=O)[N-]c2ccccc2)cc1C ZINC000004809536 170020523 /nfs/dbraw/zinc/02/05/23/170020523.db2.gz SGCLIQZJEAAAJP-UHFFFAOYSA-N -1 3 291.372 3.195 50 0 CGAAHM Cc1ccc(S(=O)(=O)[N-]c2cc(F)ccc2F)c(C)c1 ZINC000006699677 170228650 /nfs/dbraw/zinc/22/86/50/170228650.db2.gz CTCXHIOWEXIMSB-UHFFFAOYSA-N -1 3 297.326 3.382 50 0 CGAAHM CCCCc1ccc(-c2noc3nc(C)[n-]c(=O)c32)s1 ZINC000006700578 170228907 /nfs/dbraw/zinc/22/89/07/170228907.db2.gz QBEMYITWBXGDHE-UHFFFAOYSA-N -1 3 289.360 3.291 50 0 CGAAHM O=S(=O)(/C=C/c1ccccc1)[N-]c1ccccc1F ZINC000007402770 170282845 /nfs/dbraw/zinc/28/28/45/170282845.db2.gz MBTMUXFUZOVSBU-ZHACJKMWSA-N -1 3 277.320 3.238 50 0 CGAAHM Cc1cnc(C(=O)Nc2cc(C(C)(C)C)ccc2[O-])cn1 ZINC000021006674 171284909 /nfs/dbraw/zinc/28/49/09/171284909.db2.gz VBJSKMVELJWMQG-UHFFFAOYSA-N -1 3 285.347 3.040 50 0 CGAAHM CC(C)(C)c1ccc([O-])c(NC(=O)c2ccccn2)c1 ZINC000021006648 171284925 /nfs/dbraw/zinc/28/49/25/171284925.db2.gz CJYXCVURXWPLDL-UHFFFAOYSA-N -1 3 270.332 3.337 50 0 CGAAHM Cc1cc(Cl)ccc1Nc1nc2c(c(=O)[n-]1)CCCC2 ZINC000011903456 280508288 /nfs/dbraw/zinc/50/82/88/280508288.db2.gz UGCLVHCHOYRPCT-UHFFFAOYSA-N -1 3 289.766 3.354 50 0 CGAAHM O=C([N-]c1nc2c(s1)CCc1ccccc1-2)c1ccno1 ZINC000010253811 329093504 /nfs/dbraw/zinc/09/35/04/329093504.db2.gz BVMKXUXGPFGVIE-UHFFFAOYSA-N -1 3 297.339 3.149 50 0 CGAAHM C[C@@H](NC(=O)Cc1ccc([O-])c(F)c1)C1=CCCCC1 ZINC000827989712 800480195 /nfs/dbraw/zinc/48/01/95/800480195.db2.gz YNIZZQOXWRVZTE-LLVKDONJSA-N -1 3 277.339 3.079 50 0 CGAAHM C[C@H](c1cc(Cl)ccc1Cl)n1[n-]ccc1=N ZINC000102398654 230392960 /nfs/dbraw/zinc/39/29/60/230392960.db2.gz RLMDDMDSPPJLEO-SSDOTTSWSA-N -1 3 256.136 3.212 50 0 CGAAHM CC[C@H](C)/C(C)=C/c1c([O-])nc2cc(C)ccn2c1=O ZINC000075252479 345498622 /nfs/dbraw/zinc/49/86/22/345498622.db2.gz ZLQJXQYZRGFHRZ-UTEVDWOZSA-N -1 3 272.348 3.158 50 0 CGAAHM O=c1cc(CN2CCCCCCC2)nc(-c2ccccc2)[n-]1 ZINC000075874137 345526024 /nfs/dbraw/zinc/52/60/24/345526024.db2.gz UJUICHIELWJPDC-UHFFFAOYSA-N -1 3 297.402 3.203 50 0 CGAAHM Cc1ccc2nc(C(Cl)(Cl)Cl)[n-]c(=O)c2c1 ZINC000006493801 301924516 /nfs/dbraw/zinc/92/45/16/301924516.db2.gz OZBZRTXMOLRDAB-UHFFFAOYSA-N -1 3 277.538 3.058 50 0 CGAAHM COc1ccc2cc(-c3nc4ccccc4[n-]3)c(=O)oc2c1 ZINC000000287806 368333100 /nfs/dbraw/zinc/33/31/00/368333100.db2.gz DGODYPHRXVMJGU-UHFFFAOYSA-N -1 3 292.294 3.345 50 0 CGAAHM Cc1cc(Br)cc(Br)c1[O-] ZINC000000358475 368346813 /nfs/dbraw/zinc/34/68/13/368346813.db2.gz XMKVPKGYUXVWEB-UHFFFAOYSA-N -1 3 265.932 3.226 50 0 CGAAHM Cc1cc(S(=O)(=O)[N-]c2ccccc2C)ccc1F ZINC000000619856 368393714 /nfs/dbraw/zinc/39/37/14/368393714.db2.gz ALMKQHFQCZKXAB-UHFFFAOYSA-N -1 3 279.336 3.243 50 0 CGAAHM CCc1ccc(S(=O)(=O)[N-]c2ccccc2C)cc1 ZINC000001199869 368404860 /nfs/dbraw/zinc/40/48/60/368404860.db2.gz VJYKSZGQAUBCEA-UHFFFAOYSA-N -1 3 275.373 3.358 50 0 CGAAHM CCc1ccc(CNCc2ccc(C(=O)[O-])cc2)cc1 ZINC000004657599 368553947 /nfs/dbraw/zinc/55/39/47/368553947.db2.gz NGVHLHGQPNZUOR-UHFFFAOYSA-N -1 3 269.344 3.237 50 0 CGAAHM Fc1ccc(CSc2n[n-]c(-c3ccccn3)n2)cc1 ZINC000004488114 368547613 /nfs/dbraw/zinc/54/76/13/368547613.db2.gz MCVJENUEMFGDBU-UHFFFAOYSA-N -1 3 286.335 3.298 50 0 CGAAHM O=C(Nc1ccccc1[O-])c1ccc(Cl)cc1F ZINC000012853437 368630381 /nfs/dbraw/zinc/63/03/81/368630381.db2.gz HKWVUBRKOWDTOM-UHFFFAOYSA-N -1 3 265.671 3.437 50 0 CGAAHM CC[C@@H](CNC(=O)c1ccc(OC)cc1[O-])c1ccccc1 ZINC000018152732 368739825 /nfs/dbraw/zinc/73/98/25/368739825.db2.gz PYCFXPVXNNBHDD-ZDUSSCGKSA-N -1 3 299.370 3.324 50 0 CGAAHM COc1ccc(/C=C/C(=O)[O-])cc1CN1CCCC[C@@H]1C ZINC000034925023 368979168 /nfs/dbraw/zinc/97/91/68/368979168.db2.gz RTOZCLWZMGDZBM-XOVSCCBYSA-N -1 3 289.375 3.167 50 0 CGAAHM CCOCc1ccc(CNC(=O)c2ccc(C)cc2[O-])cc1 ZINC000036764476 369026879 /nfs/dbraw/zinc/02/68/79/369026879.db2.gz NBDPWUHEAMPSIE-UHFFFAOYSA-N -1 3 299.370 3.167 50 0 CGAAHM Cc1ccc(S(=O)(=O)[N-][C@H](C)c2cc(C)sc2C)o1 ZINC000330660933 203090402 /nfs/dbraw/zinc/09/04/02/203090402.db2.gz SKZSYURDJNRVBH-SNVBAGLBSA-N -1 3 299.417 3.306 50 0 CGAAHM 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CCc1cc(C(=O)[N-]c2ccccc2SC)no1 ZINC000020191993 171058150 /nfs/dbraw/zinc/05/81/50/171058150.db2.gz AIOJEZNWTBDRIR-UHFFFAOYSA-N -1 3 262.334 3.211 50 0 CGAAHM CC(F)(F)C(C)(C)[N-]S(=O)(=O)c1ccc(Cl)cc1 ZINC000656186753 419147892 /nfs/dbraw/zinc/14/78/92/419147892.db2.gz QSZVTQCKWSHGKE-UHFFFAOYSA-N -1 3 297.754 3.052 50 0 CGAAHM Cc1nc(-c2ccc(Cl)cc2Cl)cc(=O)[n-]1 ZINC000043808014 293141088 /nfs/dbraw/zinc/14/10/88/293141088.db2.gz ODHFYSPYFUUFCD-UHFFFAOYSA-N -1 3 255.104 3.052 50 0 CGAAHM CCc1cc(-c2cc(OC)ccc2[O-])nc(N2CCCC2)n1 ZINC000426544671 330511647 /nfs/dbraw/zinc/51/16/47/330511647.db2.gz HWNAOCQIKIYHJT-UHFFFAOYSA-N -1 3 299.374 3.020 50 0 CGAAHM Cc1sc2[n-]c([C@@H]3CCCCO3)nc(=O)c2c1C ZINC000952993123 636776917 /nfs/dbraw/zinc/77/69/17/636776917.db2.gz DJZFVRVBNFYEFK-VIFPVBQESA-N -1 3 264.350 3.255 50 0 CGAAHM Cc1nn(-c2ccccn2)c(C)c1Oc1ccccc1[O-] ZINC000037868903 798876926 /nfs/dbraw/zinc/87/69/26/798876926.db2.gz CIOLMZNHBLSEHW-UHFFFAOYSA-N -1 3 281.315 3.382 50 0 CGAAHM CCc1nnc([N-]C(=O)c2sc(C(C)C)nc2C)s1 ZINC000097086693 185527317 /nfs/dbraw/zinc/52/73/17/185527317.db2.gz DRSZYEXJMUCLDU-UHFFFAOYSA-N -1 3 296.421 3.241 50 0 CGAAHM CCCC[N-]S(=O)(=O)c1cc(C)c(Cl)cc1Cl ZINC000231418599 346322705 /nfs/dbraw/zinc/32/27/05/346322705.db2.gz GOSAWKPTXHASRH-UHFFFAOYSA-N -1 3 296.219 3.380 50 0 CGAAHM CCCCCc1nnc([N-]C(=O)c2cncc(F)c2)s1 ZINC000123535855 187097259 /nfs/dbraw/zinc/09/72/59/187097259.db2.gz FLMBOPXYCXEIPU-UHFFFAOYSA-N -1 3 294.355 3.057 50 0 CGAAHM [O-]c1cc(O)ccc1-c1csc(-c2cccnc2)n1 ZINC000000177503 368310639 /nfs/dbraw/zinc/31/06/39/368310639.db2.gz XTEVLIJRVYOWOQ-UHFFFAOYSA-N -1 3 270.313 3.283 50 0 CGAAHM CCOc1ccccc1C(=O)Nc1ccccc1[O-] ZINC000000363589 368349436 /nfs/dbraw/zinc/34/94/36/368349436.db2.gz IRLUOHGSVLDVLW-UHFFFAOYSA-N -1 3 257.289 3.043 50 0 CGAAHM Cc1ccc(NC(=O)CCC(=O)c2cccs2)c([O-])c1 ZINC000003569960 368513607 /nfs/dbraw/zinc/51/36/07/368513607.db2.gz UWHOXHHZRCHVSO-UHFFFAOYSA-N -1 3 289.356 3.364 50 0 CGAAHM CC(C)Oc1ccccc1Nc1cnnc(=S)[n-]1 ZINC000012112663 368603803 /nfs/dbraw/zinc/60/38/03/368603803.db2.gz TVAYZDHUIYHMHC-UHFFFAOYSA-N -1 3 262.338 3.065 50 0 CGAAHM [O-]c1ccccc1-c1n[nH]c(C(F)(F)F)c1Cl ZINC000012375677 368609794 /nfs/dbraw/zinc/60/97/94/368609794.db2.gz HABVUDLHYXBXFR-UHFFFAOYSA-N -1 3 262.618 3.455 50 0 CGAAHM Oc1[n-]c(SCc2ccccc2Cl)nc2nncc1-2 ZINC000018140303 368739398 /nfs/dbraw/zinc/73/93/98/368739398.db2.gz AOQNLSATSCPIAI-UHFFFAOYSA-N -1 3 292.751 3.004 50 0 CGAAHM Cc1ccc(O[C@@H](C)C(=O)Nc2ccc(C)cc2[O-])cc1 ZINC000017409858 368733351 /nfs/dbraw/zinc/73/33/51/368733351.db2.gz OGMOVVWKDVOPBQ-ZDUSSCGKSA-N -1 3 285.343 3.415 50 0 CGAAHM Cc1ccc(NC(=O)c2c[n-]nc2-c2ccccc2)nc1 ZINC000024013573 368826166 /nfs/dbraw/zinc/82/61/66/368826166.db2.gz PLOGKWRCKHZUCM-UHFFFAOYSA-N -1 3 278.315 3.032 50 0 CGAAHM CC[C@H](C)[N-]S(=O)(=O)c1ccc(Cl)c(C)c1Cl ZINC000032601826 368937541 /nfs/dbraw/zinc/93/75/41/368937541.db2.gz DHKVYEAJGBSVKA-ZETCQYMHSA-N -1 3 296.219 3.379 50 0 CGAAHM 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256.252 3.451 50 0 CGAAHM [O-]c1csc(N(c2ccccc2)c2ccccc2)n1 ZINC000000266162 368328141 /nfs/dbraw/zinc/32/81/41/368328141.db2.gz YIQJSUMQWQJBBG-UHFFFAOYSA-N -1 3 268.341 3.454 50 0 CGAAHM Cc1oc(CC(C)C)c(CN2CCCC2)c1C(=O)[O-] ZINC000000281062 368332117 /nfs/dbraw/zinc/33/21/17/368332117.db2.gz ALZKLDYJMQRCIQ-UHFFFAOYSA-N -1 3 265.353 3.081 50 0 CGAAHM O=c1c([O-])c(-c2ccccc2)oc2ccc(F)cc12 ZINC000003207220 368495715 /nfs/dbraw/zinc/49/57/15/368495715.db2.gz RCBZIJISWHHFLI-UHFFFAOYSA-N -1 3 256.232 3.305 50 0 CGAAHM O=C(c1ccc(F)cc1)c1cnc2c(F)cccc2c1[O-] ZINC000003906902 368523363 /nfs/dbraw/zinc/52/33/63/368523363.db2.gz RDMLNCYOTKWIPY-UHFFFAOYSA-N -1 3 285.249 3.037 50 0 CGAAHM Cc1ccc(S(=O)(=O)[N-]c2ccccc2)c(C)c1 ZINC000004660818 368554352 /nfs/dbraw/zinc/55/43/52/368554352.db2.gz YKMJBODHLHVMHP-UHFFFAOYSA-N -1 3 261.346 3.104 50 0 CGAAHM O=C(Nc1ccccc1[O-])c1ccccc1Br ZINC000012020981 368602410 /nfs/dbraw/zinc/60/24/10/368602410.db2.gz UUMAJPCCAFWFAM-UHFFFAOYSA-N -1 3 292.132 3.407 50 0 CGAAHM Cc1cccc(Cc2sc(Nc3ccccn3)nc2[O-])c1 ZINC000013425364 368653114 /nfs/dbraw/zinc/65/31/14/368653114.db2.gz WWUGFEQZEJQMEN-ZDUSSCGKSA-N -1 3 297.383 3.043 50 0 CGAAHM CCc1ccc(NC(=O)C(=S)[N-]C2CCCCC2)cc1 ZINC000013598779 368659126 /nfs/dbraw/zinc/65/91/26/368659126.db2.gz CAGPYNHFGUOVCO-UHFFFAOYSA-N -1 3 290.432 3.437 50 0 CGAAHM Cc1nc(-c2ccccc2)[n-]c(=O)c1Cc1ccccc1 ZINC000018066254 368737394 /nfs/dbraw/zinc/73/73/94/368737394.db2.gz KRSQDYXLUWHNMS-UHFFFAOYSA-N -1 3 276.339 3.336 50 0 CGAAHM O=C(Nc1ccccc1Cl)c1cc(-c2ccccn2)[n-]n1 ZINC000021648180 368809693 /nfs/dbraw/zinc/80/96/93/368809693.db2.gz MBQQNYFLJWRIJE-UHFFFAOYSA-N -1 3 298.733 3.377 50 0 CGAAHM COc1ccc(-c2[n-]c(=O)oc2-c2ccc(OC)cc2)cc1 ZINC000034064149 368971062 /nfs/dbraw/zinc/97/10/62/368971062.db2.gz HFOCCBHLEXIVED-UHFFFAOYSA-N -1 3 297.310 3.319 50 0 CGAAHM CCN(Cc1ccc(F)cc1)C(=O)c1ccc([O-])cc1 ZINC000067934262 369735717 /nfs/dbraw/zinc/73/57/17/369735717.db2.gz JRIYAWNKBHBLNL-UHFFFAOYSA-N -1 3 273.307 3.194 50 0 CGAAHM Cc1cc([N-]C(=O)N(Cc2ccccc2)CC(F)F)on1 ZINC000075103797 369895682 /nfs/dbraw/zinc/89/56/82/369895682.db2.gz SMBKCDYTFMBYCB-UHFFFAOYSA-N -1 3 295.289 3.282 50 0 CGAAHM Cc1ccc([N-]S(=O)(=O)c2ccc(C)cc2C)cc1 ZINC000005582689 170116364 /nfs/dbraw/zinc/11/63/64/170116364.db2.gz AJCNHLVLSVABDS-UHFFFAOYSA-N -1 3 275.373 3.413 50 0 CGAAHM O=c1[n-]c(-c2ccc(C(F)(F)F)cc2)nc2c1CCCC2 ZINC000048771328 285193199 /nfs/dbraw/zinc/19/31/99/285193199.db2.gz RLEBLHKNUCJVNF-UHFFFAOYSA-N -1 3 294.276 3.335 50 0 CGAAHM O=c1c([O-])c(-c2ccc(F)cc2)oc2ccccc12 ZINC000004723689 170006296 /nfs/dbraw/zinc/00/62/96/170006296.db2.gz PSEYXHGXWGGHCF-UHFFFAOYSA-N -1 3 256.232 3.305 50 0 CGAAHM CCCc1cc(=O)[n-]c(Nc2cc(Cl)ccc2C)n1 ZINC000004938656 170042676 /nfs/dbraw/zinc/04/26/76/170042676.db2.gz IEBBBJLQRZXXFY-UHFFFAOYSA-N -1 3 277.755 3.428 50 0 CGAAHM COc1ccc(-c2cc(-c3ccc(OC)cc3[O-])n[nH]2)cc1 ZINC000005014418 170055903 /nfs/dbraw/zinc/05/59/03/170055903.db2.gz ORDHEXKKSSOYHG-UHFFFAOYSA-N -1 3 296.326 3.467 50 0 CGAAHM c1coc(-c2nnc(SCc3ccccc3)[n-]2)c1 ZINC000005731437 170134833 /nfs/dbraw/zinc/13/48/33/170134833.db2.gz WNYOUTZVVXKPLR-UHFFFAOYSA-N -1 3 257.318 3.357 50 0 CGAAHM c1coc(-c2n[n-]c(SCc3ccccc3)n2)c1 ZINC000005731437 170134835 /nfs/dbraw/zinc/13/48/35/170134835.db2.gz WNYOUTZVVXKPLR-UHFFFAOYSA-N -1 3 257.318 3.357 50 0 CGAAHM c1coc(-c2nc(SCc3ccccc3)n[n-]2)c1 ZINC000005731437 170134836 /nfs/dbraw/zinc/13/48/36/170134836.db2.gz WNYOUTZVVXKPLR-UHFFFAOYSA-N -1 3 257.318 3.357 50 0 CGAAHM Cc1c([O-])ccc2c(CN3CCCC[C@H]3C)cc(=O)oc12 ZINC000006650598 170222514 /nfs/dbraw/zinc/22/25/14/170222514.db2.gz GDXXWSQYPNZOSR-LLVKDONJSA-N -1 3 287.359 3.181 50 0 CGAAHM Cc1ccc(NC(=O)Cc2noc3ccccc32)c([O-])c1 ZINC000008242044 170326835 /nfs/dbraw/zinc/32/68/35/170326835.db2.gz JZBHTBKTOALXDT-UHFFFAOYSA-N -1 3 282.299 3.023 50 0 CGAAHM Cc1ccc(NC(=O)c2ccc3c(c2)OCCCO3)c([O-])c1 ZINC000009449633 170376663 /nfs/dbraw/zinc/37/66/63/170376663.db2.gz MBOWHQABFZTWMT-UHFFFAOYSA-N -1 3 299.326 3.114 50 0 CGAAHM CC(C)(C(=O)[O-])[C@@H](NCc1ccco1)c1ccccc1 ZINC000952876097 800685577 /nfs/dbraw/zinc/68/55/77/800685577.db2.gz UEGVLFGNJOQQEA-AWEZNQCLSA-N -1 3 273.332 3.221 50 0 CGAAHM Cc1occc1C(=O)Nc1ccc(Cl)cc1[O-] ZINC000095974006 185050087 /nfs/dbraw/zinc/05/00/87/185050087.db2.gz LTQQECJCXIQLPW-UHFFFAOYSA-N -1 3 251.669 3.199 50 0 CGAAHM [O-]c1ccc2ccccc2c1-c1nc([C@@H]2CCOC2)no1 ZINC000096148812 185107333 /nfs/dbraw/zinc/10/73/33/185107333.db2.gz RVTITRONLPSOKA-LLVKDONJSA-N -1 3 282.299 3.099 50 0 CGAAHM O=C(Nc1cc(F)ccc1[O-])c1ncoc1-c1ccco1 ZINC000072313295 345409794 /nfs/dbraw/zinc/40/97/94/345409794.db2.gz LYNWXEKZZUKGHZ-UHFFFAOYSA-N -1 3 288.234 3.032 50 0 CGAAHM COC(=O)c1ccccc1C(=O)c1cc(C)c([O-])c(C)c1 ZINC000000093524 368286468 /nfs/dbraw/zinc/28/64/68/368286468.db2.gz AEIZQJLRPXGVBX-UHFFFAOYSA-N -1 3 284.311 3.027 50 0 CGAAHM COC(=O)/C(=C\c1ccc(OC)cc1)c1ccc([O-])cc1 ZINC000000330180 368341770 /nfs/dbraw/zinc/34/17/70/368341770.db2.gz AKGYUNYLTYBMBE-WJDWOHSUSA-N -1 3 284.311 3.114 50 0 CGAAHM COc1ccc(S(=O)(=O)[N-]c2ccccc2C)cc1C ZINC000000381839 368353019 /nfs/dbraw/zinc/35/30/19/368353019.db2.gz BZXXEXHZPGQMDN-UHFFFAOYSA-N -1 3 291.372 3.113 50 0 CGAAHM CC(C)Cc1cc(C(=O)Nc2cc(Cl)ccc2[O-])no1 ZINC000002465760 368455315 /nfs/dbraw/zinc/45/53/15/368455315.db2.gz WQGUTUKIMNLMMJ-UHFFFAOYSA-N -1 3 294.738 3.484 50 0 CGAAHM COc1ccc2c(c1)oc(-c1ccccc1OC)c([O-])c2=O ZINC000002553977 368463739 /nfs/dbraw/zinc/46/37/39/368463739.db2.gz AUHNLDYVWGLTFW-UHFFFAOYSA-N -1 3 298.294 3.183 50 0 CGAAHM CCCCCc1nnc([N-]C(=O)c2ccco2)s1 ZINC000003159021 368493321 /nfs/dbraw/zinc/49/33/21/368493321.db2.gz QECXWEXXDLWAIM-UHFFFAOYSA-N -1 3 265.338 3.116 50 0 CGAAHM Cc1cc([N-]C(=O)[C@@H](C)Nc2ccc(C)c(Cl)c2)on1 ZINC000011128945 368588853 /nfs/dbraw/zinc/58/88/53/368588853.db2.gz GOWOVCHQHLPTMF-SNVBAGLBSA-N -1 3 293.754 3.384 50 0 CGAAHM Cc1csc([N-]C(=O)c2cc(-c3ccccc3)no2)n1 ZINC000032922764 368952425 /nfs/dbraw/zinc/95/24/25/368952425.db2.gz GDIXYPODTVJCST-UHFFFAOYSA-N -1 3 285.328 3.359 50 0 CGAAHM Cc1ccc(S(=O)(=O)[N-][C@@H](C)c2cc(C)sc2C)o1 ZINC000330660932 203089542 /nfs/dbraw/zinc/08/95/42/203089542.db2.gz SKZSYURDJNRVBH-JTQLQIEISA-N -1 3 299.417 3.306 50 0 CGAAHM C[C@@H]1CCCN(Cc2nc3c4ccccc4oc3c(=O)[n-]2)C1 ZINC000038379341 369146910 /nfs/dbraw/zinc/14/69/10/369146910.db2.gz IZWKOMPXIIMMCH-LLVKDONJSA-N -1 3 297.358 3.314 50 0 CGAAHM CC(=O)c1cc2c(cc1[O-])oc1cc(O)c(C(C)=O)cc12 ZINC000043214965 369245803 /nfs/dbraw/zinc/24/58/03/369245803.db2.gz OAGRRGICYPIMRQ-UHFFFAOYSA-N -1 3 284.267 3.402 50 0 CGAAHM CC(C)CN(Cc1ccccn1)Cc1ccccc1C(=O)[O-] ZINC000055576364 369520478 /nfs/dbraw/zinc/52/04/78/369520478.db2.gz YRGMIGIXQRZNRH-UHFFFAOYSA-N -1 3 298.386 3.438 50 0 CGAAHM C[C@@H](c1ccc(Cl)cc1Cl)N(C)CC(=O)[O-] ZINC000082717541 370003074 /nfs/dbraw/zinc/00/30/74/370003074.db2.gz QXQWMEUVUXDRKG-ZETCQYMHSA-N -1 3 262.136 3.071 50 0 CGAAHM COc1ccc([O-])c(-c2nncc3ccccc32)c1 ZINC000426410414 372158122 /nfs/dbraw/zinc/15/81/22/372158122.db2.gz CGFOJNIWVSXAKT-UHFFFAOYSA-N -1 3 252.273 3.011 50 0 CGAAHM CN(C[C@H]1CCCCO1)C(=O)c1cc([O-])c2ccccc2c1 ZINC000252484581 377627753 /nfs/dbraw/zinc/62/77/53/377627753.db2.gz FZPPLGOJXAUPSW-OAHLLOKOSA-N -1 3 299.370 3.187 50 0 CGAAHM COc1ccc(S(=O)(=O)[N-]c2cc(C)cc(C)c2)cc1 ZINC000000102548 169536994 /nfs/dbraw/zinc/53/69/94/169536994.db2.gz CWFBASOZASNDMT-UHFFFAOYSA-N -1 3 291.372 3.113 50 0 CGAAHM CSc1nnc(-c2cc3ccccc3cc2[O-])n1C ZINC000017747640 533084817 /nfs/dbraw/zinc/08/48/17/533084817.db2.gz DHFMOEGTWJWYCY-UHFFFAOYSA-N -1 3 271.345 3.063 50 0 CGAAHM Cc1cc2sc([N-]C(=O)c3csnn3)nc2c(C)c1 ZINC000011914768 397604250 /nfs/dbraw/zinc/60/42/50/397604250.db2.gz XPMZJZVNICFLAI-UHFFFAOYSA-N -1 3 290.373 3.017 50 0 CGAAHM O=C([O-])CCN1CCC[C@H]1c1ccc(Br)cc1 ZINC000299753733 397672860 /nfs/dbraw/zinc/67/28/60/397672860.db2.gz ZDVDLZQKZYWQND-LBPRGKRZSA-N -1 3 298.180 3.061 50 0 CGAAHM CCCCc1cc(C(=O)Cc2ccccn2)c(O)cc1[O-] ZINC000002097467 169774222 /nfs/dbraw/zinc/77/42/22/169774222.db2.gz ABKKFERIXUERCT-UHFFFAOYSA-N -1 3 285.343 3.261 50 0 biogenic CGAAHM CCCCc1nnc([N-]C(=O)c2sc(C)nc2C)s1 ZINC000005183499 170074532 /nfs/dbraw/zinc/07/45/32/170074532.db2.gz BTKAUJOHASRONW-UHFFFAOYSA-N -1 3 296.421 3.206 50 0 CGAAHM Cc1cccc(OCC(=O)Nc2ccc(C)cc2[O-])c1 ZINC000006454221 170202585 /nfs/dbraw/zinc/20/25/85/170202585.db2.gz JBDOLMGCSJSUKN-UHFFFAOYSA-N -1 3 271.316 3.027 50 0 CGAAHM C[C@H](Oc1cccc(Cl)c1)C(=O)Nc1ccccc1[O-] ZINC000008382833 170334202 /nfs/dbraw/zinc/33/42/02/170334202.db2.gz XKKVRWFJRCCDPS-JTQLQIEISA-N -1 3 291.734 3.452 50 0 CGAAHM O=C(Nc1ccccc1[O-])c1ccc2c(c1)CCC2 ZINC000009390145 170375868 /nfs/dbraw/zinc/37/58/68/170375868.db2.gz SCAOVZCRZVELJJ-UHFFFAOYSA-N -1 3 253.301 3.133 50 0 CGAAHM O=C(NCCc1cccc(Cl)c1)c1ccccc1[O-] ZINC000021925003 171337427 /nfs/dbraw/zinc/33/74/27/171337427.db2.gz LHIBVZKFKGWFNQ-UHFFFAOYSA-N -1 3 275.735 3.018 50 0 CGAAHM O=C(Nc1ncccc1[O-])c1ccc(Cl)cc1Cl ZINC000022263288 171383191 /nfs/dbraw/zinc/38/31/91/171383191.db2.gz DNCLBXGGARVYOW-UHFFFAOYSA-N -1 3 283.114 3.346 50 0 CGAAHM Cc1ccc(CNC(=O)c2c[n-]nc2-c2cccs2)cc1 ZINC000072329442 176370100 /nfs/dbraw/zinc/37/01/00/176370100.db2.gz FOHGMZHCFURUSO-UHFFFAOYSA-N -1 3 297.383 3.377 50 0 CGAAHM Cc1cc([N-]C(=O)c2cc(-c3ccccc3)no2)sn1 ZINC000096449163 230375269 /nfs/dbraw/zinc/37/52/69/230375269.db2.gz HPGHVMHGVYHKRF-UHFFFAOYSA-N -1 3 285.328 3.359 50 0 CGAAHM [O-]c1cc(Br)ccc1OC(F)(F)F ZINC000085471749 179077345 /nfs/dbraw/zinc/07/73/45/179077345.db2.gz GJWAGGWLHRHYOE-UHFFFAOYSA-N -1 3 257.005 3.053 50 0 CGAAHM CC(C)[C@@H]1CN(Cc2c(F)cccc2Cl)C[C@H]1C(=O)[O-] ZINC000091829758 180266115 /nfs/dbraw/zinc/26/61/15/180266115.db2.gz HABMIMRHUXDXTM-WDEREUQCSA-N -1 3 299.773 3.268 50 0 CGAAHM Cc1sc2[n-]c(-c3cccs3)nc(=O)c2c1C ZINC000005092808 294079178 /nfs/dbraw/zinc/07/91/78/294079178.db2.gz PXOKBYJGEFZQNS-UHFFFAOYSA-N -1 3 262.359 3.330 50 0 CGAAHM O=C([O-])c1ccc(CN2CC[C@@H](Nc3ccccc3)C2)cc1 ZINC000455646017 241304535 /nfs/dbraw/zinc/30/45/35/241304535.db2.gz RLHWBURBIHFBJX-QGZVFWFLSA-N -1 3 296.370 3.071 50 0 CGAAHM Cc1ccc(C(=O)CSc2nnc(-c3ccco3)[n-]2)cc1 ZINC000000285717 368333302 /nfs/dbraw/zinc/33/33/02/368333302.db2.gz NPASECMTKKMOGT-UHFFFAOYSA-N -1 3 299.355 3.348 50 0 CGAAHM Cc1ccc(C(=O)CSc2nc(-c3ccco3)n[n-]2)cc1 ZINC000000285717 368333304 /nfs/dbraw/zinc/33/33/04/368333304.db2.gz NPASECMTKKMOGT-UHFFFAOYSA-N -1 3 299.355 3.348 50 0 CGAAHM Cc1ccc(C(=O)CSc2n[n-]c(-c3ccco3)n2)cc1 ZINC000000285717 368333308 /nfs/dbraw/zinc/33/33/08/368333308.db2.gz NPASECMTKKMOGT-UHFFFAOYSA-N -1 3 299.355 3.348 50 0 CGAAHM CCc1cccc(C)c1[N-]S(=O)(=O)c1ccc(F)cc1 ZINC000000300764 368336145 /nfs/dbraw/zinc/33/61/45/368336145.db2.gz GURLOROWAPNCOL-UHFFFAOYSA-N -1 3 293.363 3.497 50 0 CGAAHM O=C([N-]CC1(c2ccccc2)CCCC1)C(F)(F)F ZINC000000319519 368340473 /nfs/dbraw/zinc/34/04/73/368340473.db2.gz FTALHASYUSTDAD-UHFFFAOYSA-N -1 3 271.282 3.177 50 0 CGAAHM CC(C)OP([O-])(=NC(=O)c1ccccc1)OC(C)C ZINC000003122006 368492134 /nfs/dbraw/zinc/49/21/34/368492134.db2.gz XGRJGMZUZVGTHF-UHFFFAOYSA-N -1 3 285.280 3.375 50 0 CGAAHM CC(C)OP(=O)([N-]C(=O)c1ccccc1)OC(C)C ZINC000003122006 368492139 /nfs/dbraw/zinc/49/21/39/368492139.db2.gz XGRJGMZUZVGTHF-UHFFFAOYSA-N -1 3 285.280 3.375 50 0 CGAAHM Cc1ccc(S(=O)(=O)[N-]c2ccccc2C)c(C)c1 ZINC000004289695 368540656 /nfs/dbraw/zinc/54/06/56/368540656.db2.gz UEHPTWKRYWZIOP-UHFFFAOYSA-N -1 3 275.373 3.413 50 0 CGAAHM O=C(Nc1ccccn1)c1c[n-]nc1-c1ccc(Cl)cc1 ZINC000010430966 368582199 /nfs/dbraw/zinc/58/21/99/368582199.db2.gz FUZFUKGEKMEBBC-UHFFFAOYSA-N -1 3 298.733 3.377 50 0 CGAAHM CC(C)c1nnc([N-]C(=O)c2cc(F)cc(F)c2)s1 ZINC000012781973 368626429 /nfs/dbraw/zinc/62/64/29/368626429.db2.gz RLCWJDFXIBMGOD-UHFFFAOYSA-N -1 3 283.303 3.192 50 0 CGAAHM Cc1ccc([O-])c(C(=O)N[C@@H](C)c2ccc(F)c(F)c2)c1 ZINC000012789812 368627956 /nfs/dbraw/zinc/62/79/56/368627956.db2.gz BMZLJYUBSYAIOX-JTQLQIEISA-N -1 3 291.297 3.470 50 0 CGAAHM CN(C)c1ccc(-c2noc(-c3ccccc3[O-])n2)cc1 ZINC000013123504 368643514 /nfs/dbraw/zinc/64/35/14/368643514.db2.gz AOSHYMUQWGQTPI-UHFFFAOYSA-N -1 3 281.315 3.175 50 0 CGAAHM CCc1ccccc1NC(=O)c1cc(-c2ccccn2)[n-]n1 ZINC000015785534 368702785 /nfs/dbraw/zinc/70/27/85/368702785.db2.gz WGGQKMOKMRXCPI-UHFFFAOYSA-N -1 3 292.342 3.286 50 0 CGAAHM O=C(Nc1ccccc1[O-])c1ccc(-c2cnco2)cc1 ZINC000047816708 369327332 /nfs/dbraw/zinc/32/73/32/369327332.db2.gz CLDOVDFFEQOAAO-UHFFFAOYSA-N -1 3 280.283 3.300 50 0 CGAAHM O=C([O-])c1csc2c1CCN(Cc1ccccc1)C2 ZINC000128597153 370963984 /nfs/dbraw/zinc/96/39/84/370963984.db2.gz UKIANRNNMDZTRD-UHFFFAOYSA-N -1 3 273.357 3.005 50 0 CGAAHM O=C1CCCC2=Nc3nonc3[N-][C@H]([C@@H]3CC=CCC3)C12 ZINC000102740594 370310773 /nfs/dbraw/zinc/31/07/73/370310773.db2.gz OHCLDTNUQKEBTP-NOZJJQNGSA-N -1 3 286.335 3.289 50 0 CGAAHM Cc1ccc(NC(=O)c2ccc(Br)o2)c([O-])c1 ZINC000012978260 541852055 /nfs/dbraw/zinc/85/20/55/541852055.db2.gz LXEAQMZIIFANMK-UHFFFAOYSA-N -1 3 296.120 3.308 50 0 CGAAHM O=C(NC1CCCCC1)c1cc([O-])ccc1Cl ZINC000226433232 376360171 /nfs/dbraw/zinc/36/01/71/376360171.db2.gz COQQQOATHIKPDJ-UHFFFAOYSA-N -1 3 253.729 3.108 50 0 CGAAHM O=C([O-])c1ccc(CN2CCC[C@H](C(F)(F)F)C2)cc1 ZINC000088431489 304241356 /nfs/dbraw/zinc/24/13/56/304241356.db2.gz GJFIXYAZOMRKMF-LBPRGKRZSA-N -1 3 287.281 3.159 50 0 CGAAHM [O-]c1ccc(-c2noc(-c3ccc(F)cc3)n2)cc1 ZINC000000426191 285383410 /nfs/dbraw/zinc/38/34/10/285383410.db2.gz GEZIAJQDYDMAFY-UHFFFAOYSA-N -1 3 256.236 3.248 50 0 CGAAHM [O-]c1ccccc1-c1nc(/C=C/c2cccnc2)no1 ZINC000004747539 170010943 /nfs/dbraw/zinc/01/09/43/170010943.db2.gz IQQIOYQZHGGWAU-BQYQJAHWSA-N -1 3 265.272 3.008 50 0 CGAAHM O=c1cc(CSc2ccc(Cl)cc2)[nH]c(=S)[n-]1 ZINC000006493891 170206553 /nfs/dbraw/zinc/20/65/53/170206553.db2.gz YWBVXRBPAQCKNG-UHFFFAOYSA-N -1 3 284.793 3.378 50 0 CGAAHM Cc1c([O-])ccc2c(CN3CCCC[C@@H]3C)cc(=O)oc12 ZINC000006650595 170222282 /nfs/dbraw/zinc/22/22/82/170222282.db2.gz GDXXWSQYPNZOSR-NSHDSACASA-N -1 3 287.359 3.181 50 0 CGAAHM COc1ccccc1-c1cnoc1-c1ccc(O)cc1[O-] ZINC000006670434 170224583 /nfs/dbraw/zinc/22/45/83/170224583.db2.gz GBGFETQTNBBJNF-UHFFFAOYSA-N -1 3 283.283 3.428 50 0 CGAAHM O=C([O-])c1[nH]c2ccccc2c1CNCc1ccc(F)cc1 ZINC000006805613 170245446 /nfs/dbraw/zinc/24/54/46/170245446.db2.gz VDYSHSNAMFLKBE-UHFFFAOYSA-N -1 3 298.317 3.295 50 0 CGAAHM Cc1ccc(S(=O)(=O)[N-]c2ccccc2F)c(C)c1 ZINC000007402772 170282873 /nfs/dbraw/zinc/28/28/73/170282873.db2.gz QDXJCOIGKNHKPV-UHFFFAOYSA-N -1 3 279.336 3.243 50 0 CGAAHM COc1ccc(CCC(=O)Nc2ccc(C)cc2[O-])cc1 ZINC000008748633 170353926 /nfs/dbraw/zinc/35/39/26/170353926.db2.gz UZCYCIFOZLKXFL-UHFFFAOYSA-N -1 3 285.343 3.281 50 0 CGAAHM Cc1ccc(-c2nonc2[N-]C(=O)c2ccccc2F)cc1 ZINC000008916040 170358814 /nfs/dbraw/zinc/35/88/14/170358814.db2.gz ONRWTLBFJZRMJS-UHFFFAOYSA-N -1 3 297.289 3.436 50 0 CGAAHM Cc1ccccc1C(=O)c1c[nH]nc1-c1ccccc1[O-] ZINC000009046492 170361971 /nfs/dbraw/zinc/36/19/71/170361971.db2.gz JHGZQPKMQNONHI-UHFFFAOYSA-N -1 3 278.311 3.322 50 0 CGAAHM CC(C)Nc1nc(-c2ccc(O)cc2[O-])cs1 ZINC000009479553 170378460 /nfs/dbraw/zinc/37/84/60/170378460.db2.gz DAKKOTWBESXNEQ-UHFFFAOYSA-N -1 3 250.323 3.042 50 0 CGAAHM O=C([N-]c1c(F)cccc1F)c1cc(F)cc(F)c1 ZINC000009544445 170381191 /nfs/dbraw/zinc/38/11/91/170381191.db2.gz HPPAFKZTEFTFHW-UHFFFAOYSA-N -1 3 269.197 3.495 50 0 CGAAHM Cc1ccc(N(C)C(=O)c2cc(-c3ccccn3)[n-]n2)cc1 ZINC000021648176 171318118 /nfs/dbraw/zinc/31/81/18/171318118.db2.gz MVFDIAOGSPLYJT-UHFFFAOYSA-N -1 3 292.342 3.057 50 0 CGAAHM O=C([O-])CCNCc1sc2ccccc2c1Cl ZINC000035385890 172168241 /nfs/dbraw/zinc/16/82/41/172168241.db2.gz JCPURACLIAYWKN-UHFFFAOYSA-N -1 3 269.753 3.119 50 0 CGAAHM Cc1ccc(SCc2noc(-c3ccccc3[O-])n2)nc1 ZINC000058201193 175611186 /nfs/dbraw/zinc/61/11/86/175611186.db2.gz GPZKLUNUVGSDNW-UHFFFAOYSA-N -1 3 299.355 3.438 50 0 CGAAHM CC(C)n1[n-]c(=O)c2c1NC(=O)C[C@H]2c1ccccc1F ZINC000071280181 176108951 /nfs/dbraw/zinc/10/89/51/176108951.db2.gz JIJQKZCOGPLQPC-JTQLQIEISA-N -1 3 289.310 3.020 50 0 CGAAHM [O-]c1ccc(-c2cccc3ccnn32)cc1-c1ccno1 ZINC000072152809 176327622 /nfs/dbraw/zinc/32/76/22/176327622.db2.gz GSLBRSSCZPODOM-UHFFFAOYSA-N -1 3 277.283 3.362 50 0 CGAAHM O=c1oc2ccccc2cc1-c1nc2ccccc2[n-]1 ZINC000000146101 280397069 /nfs/dbraw/zinc/39/70/69/280397069.db2.gz YRFHFTBLQARMCG-UHFFFAOYSA-N -1 3 262.268 3.336 50 0 biogenic CGAAHM O=c1cc(N2CCC[C@H](c3ccc(Cl)cc3)C2)nc[n-]1 ZINC000825534519 800475067 /nfs/dbraw/zinc/47/50/67/800475067.db2.gz WWKTZYPJDRBILG-LBPRGKRZSA-N -1 3 289.766 3.220 50 0 CGAAHM Cc1cc(C=C2SC(=O)[N-]C2=O)cc(C)c1OC(F)F ZINC000097990456 230388864 /nfs/dbraw/zinc/38/88/64/230388864.db2.gz WVEJQUBFWNXVQG-WEVVVXLNSA-N -1 3 299.298 3.229 50 0 CGAAHM [O-]c1ccc2ccccc2c1-c1nc([C@H]2CCOC2)no1 ZINC000096148813 185107336 /nfs/dbraw/zinc/10/73/36/185107336.db2.gz RVTITRONLPSOKA-NSHDSACASA-N -1 3 282.299 3.099 50 0 CGAAHM C[C@@H]1CCc2sc3[n-]c(-c4ccco4)nc(=O)c3c2C1 ZINC000075249710 345498470 /nfs/dbraw/zinc/49/84/70/345498470.db2.gz BLPKMKIAXLRMBU-MRVPVSSYSA-N -1 3 286.356 3.369 50 0 CGAAHM O=C([O-])CCN1CCC[C@@H]1c1ccccc1Br ZINC000299739240 304052622 /nfs/dbraw/zinc/05/26/22/304052622.db2.gz MFLNJEKAAUXAMF-GFCCVEGCSA-N -1 3 298.180 3.061 50 0 CGAAHM O=S(=O)([N-]c1ccccc1Cl)c1ccccc1 ZINC000000102279 368289253 /nfs/dbraw/zinc/28/92/53/368289253.db2.gz KMSWCQQQRKBBAH-UHFFFAOYSA-N -1 3 267.737 3.141 50 0 CGAAHM CCc1ccc([N-]S(=O)(=O)c2ccc(F)cc2)cc1 ZINC000000246049 368324040 /nfs/dbraw/zinc/32/40/40/368324040.db2.gz RZLMOMMCLXEKBN-UHFFFAOYSA-N -1 3 279.336 3.189 50 0 CGAAHM [O-]c1ccccc1-c1cc(C(F)(F)C(F)F)no1 ZINC000000307178 368338321 /nfs/dbraw/zinc/33/83/21/368338321.db2.gz KHVUQDAMSYBLMZ-UHFFFAOYSA-N -1 3 261.174 3.404 50 0 CGAAHM Cc1cccc(OCC(=O)Nc2cc(Cl)ccc2[O-])c1 ZINC000000364333 368349481 /nfs/dbraw/zinc/34/94/81/368349481.db2.gz JJRFDRYUUYWCCK-UHFFFAOYSA-N -1 3 291.734 3.372 50 0 CGAAHM [O-]c1ccc(F)cc1-c1ccnn1-c1ccccc1 ZINC000000404244 368358745 /nfs/dbraw/zinc/35/87/45/368358745.db2.gz QKFMBJCBTUKIEZ-UHFFFAOYSA-N -1 3 254.264 3.384 50 0 CGAAHM O=C(COC(=O)c1ccc([O-])cc1)c1ccc(Cl)cc1 ZINC000001406432 368412894 /nfs/dbraw/zinc/41/28/94/368412894.db2.gz VAHGIUVPYHTMQV-UHFFFAOYSA-N -1 3 290.702 3.085 50 0 CGAAHM CCCCCc1c(C)nc(N2C[C@@H](C)C[C@H](C)C2)[n-]c1=O ZINC000004740154 368557397 /nfs/dbraw/zinc/55/73/97/368557397.db2.gz HOYPJGAKAMQEDI-STQMWFEESA-N -1 3 291.439 3.293 50 0 CGAAHM Cc1ccc(CNCc2ccc(C(=O)[O-])cc2)s1 ZINC000004488555 368547582 /nfs/dbraw/zinc/54/75/82/368547582.db2.gz MQAASKYPOQEOII-UHFFFAOYSA-N -1 3 261.346 3.045 50 0 CGAAHM Cc1nc(N2C[C@@H](C)C[C@H](C)C2)[n-]c(=O)c1CCC(C)C ZINC000009058758 368575055 /nfs/dbraw/zinc/57/50/55/368575055.db2.gz WKJXVHLLUOBVNG-STQMWFEESA-N -1 3 291.439 3.149 50 0 CGAAHM Cc1ccc([O-])c(C(=O)NCc2ccc(F)c(C)c2)c1 ZINC000011004840 368587466 /nfs/dbraw/zinc/58/74/66/368587466.db2.gz GQQZNSIILPESOA-UHFFFAOYSA-N -1 3 273.307 3.078 50 0 CGAAHM Cc1cc(C(=O)[N-]c2nc(-c3ccccc3)cs2)on1 ZINC000012422373 368613337 /nfs/dbraw/zinc/61/33/37/368613337.db2.gz XYEKEEJPIDGJPW-UHFFFAOYSA-N -1 3 285.328 3.359 50 0 CGAAHM O=C(Nc1ccccc1)c1c[n-]nc1-c1ccccc1 ZINC000028927348 368890593 /nfs/dbraw/zinc/89/05/93/368890593.db2.gz HXGHLJJMLIEUAS-UHFFFAOYSA-N -1 3 263.300 3.329 50 0 CGAAHM Cc1noc(C)c1[N-]C(=O)c1ccc(Cl)cc1F ZINC000058201144 369557935 /nfs/dbraw/zinc/55/79/35/369557935.db2.gz SBRZMEVGHHFNQF-UHFFFAOYSA-N -1 3 268.675 3.336 50 0 CGAAHM CC(C)c1cc(C(=O)N2CCCc3cccc([O-])c32)no1 ZINC000097233732 370235442 /nfs/dbraw/zinc/23/54/42/370235442.db2.gz BOPODDMQABLZOL-UHFFFAOYSA-N -1 3 286.331 3.097 50 0 CGAAHM O=C(Nc1ccccc1F)c1[n-]nc(C2CC2)c1Cl ZINC000075110450 541907902 /nfs/dbraw/zinc/90/79/02/541907902.db2.gz ZYJITNUCKUWWSR-UHFFFAOYSA-N -1 3 279.702 3.332 50 0 CGAAHM O=c1ccnc(C=Cc2cc3ccccc3s2)[n-]1 ZINC000089873085 541955956 /nfs/dbraw/zinc/95/59/56/541955956.db2.gz DGEODQFNZLHOJV-AATRIKPKSA-N -1 3 254.314 3.155 50 0 CGAAHM Cc1ccc(-c2ccc3c([n-]n(-c4ccccc4)c3=O)n2)o1 ZINC000020719130 391940134 /nfs/dbraw/zinc/94/01/34/391940134.db2.gz ROHLRCNZNFFLRF-UHFFFAOYSA-N -1 3 291.310 3.282 50 0 CGAAHM COc1ccc(/C=C/C(=O)Nc2ccccc2[O-])cc1 ZINC000022170959 391943569 /nfs/dbraw/zinc/94/35/69/391943569.db2.gz RZSRUQZHKRRCQS-DHZHZOJOSA-N -1 3 269.300 3.053 50 0 CGAAHM Cc1ccc(CN(CCc2ccccc2)CC(=O)[O-])s1 ZINC000225442059 292098747 /nfs/dbraw/zinc/09/87/47/292098747.db2.gz MVHZTKIPVCSTCE-UHFFFAOYSA-N -1 3 289.400 3.186 50 0 CGAAHM COc1ccc([C@@H]2OC(=O)C(C)=C([O-])C2(C)C)cc1OC ZINC000102006149 397646199 /nfs/dbraw/zinc/64/61/99/397646199.db2.gz AFYCDPDULYRAPS-AWEZNQCLSA-N -1 3 292.331 3.160 50 0 CGAAHM CSc1ccc(CNCc2ccc(C(=O)[O-])cc2)cc1 ZINC000004843351 170028942 /nfs/dbraw/zinc/02/89/42/170028942.db2.gz AGXHAFKOYPITGS-UHFFFAOYSA-N -1 3 287.384 3.397 50 0 CGAAHM CCCCS(=O)(=O)[N-]c1ccc(Cl)cc1F ZINC000006731312 170235677 /nfs/dbraw/zinc/23/56/77/170235677.db2.gz XBFCLRCLUMXENA-UHFFFAOYSA-N -1 3 265.737 3.021 50 0 CGAAHM C[C@@H](Oc1cccc(Cl)c1)C(=O)Nc1ccccc1[O-] ZINC000008382834 170334197 /nfs/dbraw/zinc/33/41/97/170334197.db2.gz XKKVRWFJRCCDPS-SNVBAGLBSA-N -1 3 291.734 3.452 50 0 CGAAHM Cc1ccc(NC(=O)c2ccc(-n3cccn3)cc2)c([O-])c1 ZINC000008718708 170349251 /nfs/dbraw/zinc/34/92/51/170349251.db2.gz CRAHRPMUNRFSFI-UHFFFAOYSA-N -1 3 293.326 3.139 50 0 CGAAHM [O-]c1ccc(Cl)cc1-c1cc(C(F)(F)F)[nH]n1 ZINC000008904721 170358155 /nfs/dbraw/zinc/35/81/55/170358155.db2.gz ALGDMHBOHZVKRO-UHFFFAOYSA-N -1 3 262.618 3.455 50 0 CGAAHM O=C([N-]c1nccs1)c1ncc(-c2ccc(F)cc2)o1 ZINC000009321880 170371813 /nfs/dbraw/zinc/37/18/13/170371813.db2.gz PVZSFSYDSWSJMH-UHFFFAOYSA-N -1 3 289.291 3.190 50 0 CGAAHM COc1ccccc1Cc1noc2cc([O-])ccc12 ZINC000020722588 171270520 /nfs/dbraw/zinc/27/05/20/171270520.db2.gz KYIDYJRQLXXRQC-UHFFFAOYSA-N -1 3 255.273 3.133 50 0 CGAAHM Cc1ccc([O-])c(CNc2ccc3c(c2)OCC3(C)C)n1 ZINC000527741765 270133724 /nfs/dbraw/zinc/13/37/24/270133724.db2.gz ABWGPJCZDOSMFW-UHFFFAOYSA-N -1 3 284.359 3.378 50 0 CGAAHM O=C([N-]c1nnc(-c2cccc(Cl)c2)o1)c1ccco1 ZINC000012514837 280067148 /nfs/dbraw/zinc/06/71/48/280067148.db2.gz ZSBMBOAUBIYMIY-UHFFFAOYSA-N -1 3 289.678 3.235 50 0 CGAAHM O=S(=O)([N-]C1CCCC1)c1cc(Cl)ccc1Cl ZINC000000356004 304758821 /nfs/dbraw/zinc/75/88/21/304758821.db2.gz KCDNAWHYNWUFFS-UHFFFAOYSA-N -1 3 294.203 3.214 50 0 CGAAHM Cc1ccsc1[C@H]1CC(=O)Nc2c1c(=O)[n-]n2C(C)C ZINC000071280905 302313102 /nfs/dbraw/zinc/31/31/02/302313102.db2.gz QEYIKMRBDDWSFJ-VIFPVBQESA-N -1 3 291.376 3.251 50 0 CGAAHM CC[C@H]1C[C@@H](C(=O)Nc2cc(Cl)ccc2[O-])CCO1 ZINC000183361051 189356310 /nfs/dbraw/zinc/35/63/10/189356310.db2.gz LMILVVLLYHOXJJ-ONGXEEELSA-N -1 3 283.755 3.189 50 0 CGAAHM O=C(Nc1cc(Cl)ccc1[O-])c1cccs1 ZINC000000176902 368310646 /nfs/dbraw/zinc/31/06/46/368310646.db2.gz MSPPCAKWDLOFJZ-UHFFFAOYSA-N -1 3 253.710 3.359 50 0 CGAAHM Cc1ccc(S(=O)(=O)[N-]c2ccccc2C)cc1 ZINC000000261107 368327013 /nfs/dbraw/zinc/32/70/13/368327013.db2.gz SIPGNSRRMHEOSA-UHFFFAOYSA-N -1 3 261.346 3.104 50 0 CGAAHM Cc1ccc(S(=O)(=O)[N-]c2cccc(C)c2)cc1 ZINC000000360211 368348231 /nfs/dbraw/zinc/34/82/31/368348231.db2.gz OQNOKDDGYDARBG-UHFFFAOYSA-N -1 3 261.346 3.104 50 0 CGAAHM Cc1cccc([N-]S(=O)(=O)c2ccc(C)cc2C)c1 ZINC000000433989 368365256 /nfs/dbraw/zinc/36/52/56/368365256.db2.gz JPYDZSREZKJFIM-UHFFFAOYSA-N -1 3 275.373 3.413 50 0 CGAAHM O=S(=O)([N-]C1CCCCCCC1)c1cccs1 ZINC000002602238 368469193 /nfs/dbraw/zinc/46/91/93/368469193.db2.gz BTMHLCDEESEUKQ-UHFFFAOYSA-N -1 3 273.423 3.139 50 0 CGAAHM Cc1sc2ncn3nc(-c4ccccc4[O-])nc3c2c1C ZINC000002790185 368477968 /nfs/dbraw/zinc/47/79/68/368477968.db2.gz HGUGONQKGBBPKS-UHFFFAOYSA-N -1 3 296.355 3.328 50 0 CGAAHM NC(=O)c1ccc(Nc2[n-]c(=S)nc3ccccc32)cc1 ZINC000004030459 368527399 /nfs/dbraw/zinc/52/73/99/368527399.db2.gz KWTCVMNQVOPACT-UHFFFAOYSA-N -1 3 296.355 3.135 50 0 CGAAHM COc1ccc(-c2n[nH]cc2-c2ccccc2)c([O-])c1 ZINC000004643799 368554249 /nfs/dbraw/zinc/55/42/49/368554249.db2.gz IECKKLKMMOXCGB-UHFFFAOYSA-N -1 3 266.300 3.458 50 0 CGAAHM COc1ccc(C(=O)NCCC2=CCCCC2)c([O-])c1 ZINC000012947435 368635893 /nfs/dbraw/zinc/63/58/93/368635893.db2.gz GUAUYFNPOJDTRC-UHFFFAOYSA-N -1 3 275.348 3.021 50 0 CGAAHM NC(=O)C[C@@H](c1ccccc1)c1cc(Cl)ccc1[O-] ZINC000013685218 368662107 /nfs/dbraw/zinc/66/21/07/368662107.db2.gz RVBNVWNRDNXNFJ-LBPRGKRZSA-N -1 3 275.735 3.053 50 0 CGAAHM O=C([N-]c1nonc1-c1cccs1)c1cccs1 ZINC000027663377 368874685 /nfs/dbraw/zinc/87/46/85/368874685.db2.gz MMMNBKTXSFDEST-UHFFFAOYSA-N -1 3 277.330 3.112 50 0 CGAAHM C[C@@H](C1CC1)N(C(=O)NCc1ccc([O-])c(F)c1)C1CC1 ZINC000084636296 370013904 /nfs/dbraw/zinc/01/39/04/370013904.db2.gz BDEDOSKBRHYKRK-JTQLQIEISA-N -1 3 292.354 3.004 50 0 CGAAHM C[C@H]1CN(C(=O)c2ccccc2[O-])[C@H]1c1ccccc1 ZINC000089930171 370051695 /nfs/dbraw/zinc/05/16/95/370051695.db2.gz OAVYNHSEPSIXNE-BLLLJJGKSA-N -1 3 267.328 3.225 50 0 CGAAHM [O-]c1ccccc1C1=Nc2ncnn2[C@H](c2ccccc2)C1 ZINC000100702341 370281518 /nfs/dbraw/zinc/28/15/18/370281518.db2.gz ZRGZHXXAKNUKHD-HNNXBMFYSA-N -1 3 290.326 3.040 50 0 CGAAHM [O-]C(=NO[C@@H]1CCCCO1)Nc1cc(F)cc(Cl)c1 ZINC000163024842 372442079 /nfs/dbraw/zinc/44/20/79/372442079.db2.gz GSGVKFQFNKDQCC-LLVKDONJSA-N -1 3 288.706 3.059 50 0 CGAAHM O=C([N-]O[C@@H]1CCCCO1)Nc1cc(F)cc(Cl)c1 ZINC000163024842 372442088 /nfs/dbraw/zinc/44/20/88/372442088.db2.gz GSGVKFQFNKDQCC-LLVKDONJSA-N -1 3 288.706 3.059 50 0 CGAAHM CCCC[C@H]1C=CCN1Cc1ccc(OC)c(C(=O)[O-])c1 ZINC000215058683 376144610 /nfs/dbraw/zinc/14/46/10/376144610.db2.gz CYTDOUHPKBLHAW-AWEZNQCLSA-N -1 3 289.375 3.324 50 0 CGAAHM O=C([O-])c1ccc(CN2CCC[C@H]2c2ccncc2)cc1 ZINC000263562393 304241225 /nfs/dbraw/zinc/24/12/25/304241225.db2.gz CRTVGEVFALXYDS-INIZCTEOSA-N -1 3 282.343 3.117 50 0 CGAAHM Cc1ccc(C(=O)[N-]c2nnc(-c3ccccc3)s2)o1 ZINC000002763550 391914770 /nfs/dbraw/zinc/91/47/70/391914770.db2.gz AUTWTHPLXIPFHJ-UHFFFAOYSA-N -1 3 285.328 3.359 50 0 CGAAHM Cc1cc2c([n-]c(-c3ccc(Cl)o3)nc2=O)s1 ZINC000095453942 392243065 /nfs/dbraw/zinc/24/30/65/392243065.db2.gz GRSXNMJYOXSPAK-UHFFFAOYSA-N -1 3 266.709 3.206 50 0 CGAAHM CCCC[C@@H]1C=CCN1Cc1ccc(OC)c(C(=O)[O-])c1 ZINC000215058640 392986683 /nfs/dbraw/zinc/98/66/83/392986683.db2.gz CYTDOUHPKBLHAW-CQSZACIVSA-N -1 3 289.375 3.324 50 0 CGAAHM CCC(C)(C)[N-]S(=O)(=O)c1ccccc1C(F)(F)F ZINC000047214509 397631030 /nfs/dbraw/zinc/63/10/30/397631030.db2.gz MYEUDMBYUZDTCW-UHFFFAOYSA-N -1 3 295.326 3.172 50 0 CGAAHM O=c1nnc(-c2cccs2)c(-c2cccs2)[n-]1 ZINC000012625520 296595094 /nfs/dbraw/zinc/59/50/94/296595094.db2.gz NDZHLKNTFIHCKN-UHFFFAOYSA-N -1 3 261.331 3.034 50 0 CGAAHM Cc1[nH]c(=S)[n-]c(=O)c1Cc1ccc(OC(C)C)cc1 ZINC000005818082 170143271 /nfs/dbraw/zinc/14/32/71/170143271.db2.gz DBCKUCBECOMWNE-UHFFFAOYSA-N -1 3 290.388 3.119 50 0 CGAAHM Cc1ccc(C)c(S(=O)(=O)[N-]c2ccc(F)cc2)c1 ZINC000007401937 170282721 /nfs/dbraw/zinc/28/27/21/170282721.db2.gz LJZAGQCICNNMNA-UHFFFAOYSA-N -1 3 279.336 3.243 50 0 CGAAHM Cc1ccc(C)c(S(=O)(=O)[N-]c2cc(F)ccc2F)c1 ZINC000007405101 170283030 /nfs/dbraw/zinc/28/30/30/170283030.db2.gz PLHAAUVXDSMXJK-UHFFFAOYSA-N -1 3 297.326 3.382 50 0 CGAAHM CCc1ccc(S(=O)(=O)[N-]c2ccc(F)cc2C)cc1 ZINC000008107822 170319368 /nfs/dbraw/zinc/31/93/68/170319368.db2.gz QZLACGIKTMNXDP-UHFFFAOYSA-N -1 3 293.363 3.497 50 0 CGAAHM CCCCCc1c(C)nc(NCc2ccccc2)[n-]c1=O ZINC000008673176 170344829 /nfs/dbraw/zinc/34/48/29/170344829.db2.gz ATJLZQVBVJXMDO-UHFFFAOYSA-N -1 3 285.391 3.423 50 0 CGAAHM Cc1cccc(O[C@H](C)C(=O)Nc2ccc(C)cc2[O-])c1 ZINC000008909685 170358366 /nfs/dbraw/zinc/35/83/66/170358366.db2.gz VFPCHCNFCBFWBV-CYBMUJFWSA-N -1 3 285.343 3.415 50 0 CGAAHM COc1ccccc1-c1c(C)[nH]nc1-c1ccc(O)cc1[O-] ZINC000008915089 170358833 /nfs/dbraw/zinc/35/88/33/170358833.db2.gz HCVGDCZENHADEF-UHFFFAOYSA-N -1 3 296.326 3.472 50 0 CGAAHM COc1ccc([N-]c2nc(-c3cccc(OC)c3)no2)cc1 ZINC000071928084 176302162 /nfs/dbraw/zinc/30/21/62/176302162.db2.gz ATYRYNIRAGNENL-UHFFFAOYSA-N -1 3 297.314 3.497 50 0 CGAAHM O=C(Nc1cc(Cl)ccc1[O-])[C@@H]1C[C@@H]1c1ccco1 ZINC000049400422 416472063 /nfs/dbraw/zinc/47/20/63/416472063.db2.gz UPRUAAKBILQTSR-VHSXEESVSA-N -1 3 277.707 3.381 50 0 CGAAHM CC(C)(C)c1cc(Br)cc(C=O)c1[O-] ZINC000000301528 277263973 /nfs/dbraw/zinc/26/39/73/277263973.db2.gz DTEMRMZXDSDCPQ-UHFFFAOYSA-N -1 3 257.127 3.265 50 0 CGAAHM O=c1c(-c2nc3ccccc3[n-]2)coc2ccccc21 ZINC000039331380 344959320 /nfs/dbraw/zinc/95/93/20/344959320.db2.gz CDTPMSJYRHCMBU-UHFFFAOYSA-N -1 3 262.268 3.336 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Cc1noc([N-]C(=O)c2oc3c(cccc3Cl)c2C)n1 ZINC000042702273 369229713 /nfs/dbraw/zinc/22/97/13/369229713.db2.gz ASZCZRZMEFMXQF-UHFFFAOYSA-N -1 3 291.694 3.338 50 0 CGAAHM [O-]c1ccc(-c2ccccc2CO)cc1-c1ccno1 ZINC000067688983 369726045 /nfs/dbraw/zinc/72/60/45/369726045.db2.gz FCKWILMCXXBOTG-UHFFFAOYSA-N -1 3 267.284 3.207 50 0 CGAAHM Cc1ncsc1CCN(C)Cc1ccc([O-])cc1Cl ZINC000072447406 369821273 /nfs/dbraw/zinc/82/12/73/369821273.db2.gz PAIHKHLWYMMBIB-UHFFFAOYSA-N -1 3 296.823 3.485 50 0 CGAAHM Cc1nonc1[N-]C(=O)c1sc(C2CCCC2)nc1C ZINC000074727376 369888243 /nfs/dbraw/zinc/88/82/43/369888243.db2.gz NBKIRYRSOZRAFG-UHFFFAOYSA-N -1 3 292.364 3.053 50 0 CGAAHM Cc1ccoc1C[N-]c1nnc([C@H]2Cc3ccccc3O2)o1 ZINC000097045480 370218942 /nfs/dbraw/zinc/21/89/42/370218942.db2.gz WRIQHBUWYTZLPX-CYBMUJFWSA-N -1 3 297.314 3.259 50 0 CGAAHM O=C1CCCC2=Nc3nonc3[N-][C@H](c3ccccc3)C12 ZINC000102735189 370309275 /nfs/dbraw/zinc/30/92/75/370309275.db2.gz IWEAUTFMAANKQE-CYBMUJFWSA-N -1 3 282.303 3.305 50 0 CGAAHM 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CC(C)c1cccc(S(=O)(=O)[N-]c2ccncc2F)c1 ZINC000095994065 287123730 /nfs/dbraw/zinc/12/37/30/287123730.db2.gz ZJZYYYYSFNNJIG-UHFFFAOYSA-N -1 3 294.351 3.145 50 0 CGAAHM CCOc1ccc(C=C2SC(=O)[N-]C2=O)cc1Cl ZINC000004696380 170000534 /nfs/dbraw/zinc/00/05/34/170000534.db2.gz PZMYPWGKGLONJU-POHAHGRESA-N -1 3 283.736 3.063 50 0 CGAAHM O=C(C(=S)[N-]Cc1ccccc1)c1c[nH]c2ccccc12 ZINC000004828459 170024788 /nfs/dbraw/zinc/02/47/88/170024788.db2.gz UUCZRENYVFPEKT-UHFFFAOYSA-N -1 3 294.379 3.468 50 0 CGAAHM COc1ccc(C(=O)Nc2ccc(C)cc2[O-])cc1F ZINC000007284996 170276295 /nfs/dbraw/zinc/27/62/95/170276295.db2.gz SHTRUJKXCZORHN-UHFFFAOYSA-N -1 3 275.279 3.101 50 0 CGAAHM COc1ccc(C)cc1CC(=O)Nc1ccc(C)cc1[O-] ZINC000008241992 170326675 /nfs/dbraw/zinc/32/66/75/170326675.db2.gz CUMLPQBZISLTBF-UHFFFAOYSA-N -1 3 285.343 3.199 50 0 CGAAHM O=C(COc1ccccc1)[N-]c1cc(-c2ccccc2)no1 ZINC000008916776 170359025 /nfs/dbraw/zinc/35/90/25/170359025.db2.gz XICHKUPVNTVNMN-UHFFFAOYSA-N -1 3 294.310 3.359 50 0 CGAAHM CCCCCc1c(C)nc(NCc2ccco2)[n-]c1=O ZINC000008994726 170360930 /nfs/dbraw/zinc/36/09/30/170360930.db2.gz NJMIXAHCPJPKFE-UHFFFAOYSA-N -1 3 275.352 3.016 50 0 CGAAHM O=C(CCCc1cccs1)Nc1ccccc1[O-] ZINC000009389740 170376165 /nfs/dbraw/zinc/37/61/65/170376165.db2.gz VYSGTKRFUBHHOX-UHFFFAOYSA-N -1 3 261.346 3.415 50 0 CGAAHM O=C(CCC(=O)c1cccs1)Nc1ccccc1[O-] ZINC000009478276 170378054 /nfs/dbraw/zinc/37/80/54/170378054.db2.gz AZDJOWQCOPZBBU-UHFFFAOYSA-N -1 3 275.329 3.055 50 0 CGAAHM O=C(c1ccccc1[O-])N1CCc2[nH]c3ccccc3c2C1 ZINC000021469474 171304099 /nfs/dbraw/zinc/30/40/99/171304099.db2.gz FZKGDEXUTFYAHN-UHFFFAOYSA-N -1 3 292.338 3.072 50 0 CGAAHM O=C([N-]c1cccc2nsnc21)c1c(F)cccc1F ZINC000021883199 171335990 /nfs/dbraw/zinc/33/59/90/171335990.db2.gz DMPAXMYHFSSHHN-UHFFFAOYSA-N -1 3 291.282 3.222 50 0 CGAAHM Fc1cccc(CSc2n[n-]c([C@@H]3CCCO3)n2)c1 ZINC000022543572 171390778 /nfs/dbraw/zinc/39/07/78/171390778.db2.gz ZMGWBYGESKJYQT-NSHDSACASA-N -1 3 279.340 3.088 50 0 CGAAHM COc1ccc([N-]c2nc(-c3ccccc3)no2)cc1 ZINC000032809707 171751928 /nfs/dbraw/zinc/75/19/28/171751928.db2.gz NYLTUTYPYBAHDW-UHFFFAOYSA-N -1 3 267.288 3.489 50 0 CGAAHM CCc1ccc(/C=C2/C(=O)[N-]C(=O)c3ccccc32)cc1 ZINC000045528871 175381568 /nfs/dbraw/zinc/38/15/68/175381568.db2.gz GEPKMAFHCIIROY-LFIBNONCSA-N -1 3 277.323 3.060 50 0 CGAAHM CC=CC=CC([O-])=C(C#N)c1nc2ccccc2o1 ZINC000049005395 416463136 /nfs/dbraw/zinc/46/31/36/416463136.db2.gz CJGUFQRQTZTHRV-YLQBLWJDSA-N -1 3 252.273 3.136 50 0 CGAAHM Cc1ncc2c(c1[O-])CO[C@H]2c1ccc(Cl)cc1 ZINC000000009709 279158060 /nfs/dbraw/zinc/15/80/60/279158060.db2.gz CVKNDPRBJVBDSS-AWEZNQCLSA-N -1 3 261.708 3.369 50 0 investigational CGAAHM O=c1cc(N2CCC[C@@H](c3ccc(Cl)cc3)C2)nc[n-]1 ZINC000825534515 800475018 /nfs/dbraw/zinc/47/50/18/800475018.db2.gz WWKTZYPJDRBILG-GFCCVEGCSA-N -1 3 289.766 3.220 50 0 CGAAHM Cc1ccc(-c2noc(/C=C/c3cncc([O-])c3)n2)cc1F ZINC000096006878 185063443 /nfs/dbraw/zinc/06/34/43/185063443.db2.gz WDQUHVOJYDWTGT-HWKANZROSA-N -1 3 297.289 3.455 50 0 CGAAHM [O-]C(=NOCc1ccccc1)Nc1cc(F)ccc1F ZINC000071185297 345402657 /nfs/dbraw/zinc/40/26/57/345402657.db2.gz UVMYKTZCOWFRHM-UHFFFAOYSA-N -1 3 278.258 3.218 50 0 CGAAHM O=C([N-]OCc1ccccc1)Nc1cc(F)ccc1F ZINC000071185297 345402660 /nfs/dbraw/zinc/40/26/60/345402660.db2.gz UVMYKTZCOWFRHM-UHFFFAOYSA-N -1 3 278.258 3.218 50 0 CGAAHM COc1ccc(S(=O)(=O)[N-]c2cc(C)ccc2C)cc1 ZINC000000029425 368271016 /nfs/dbraw/zinc/27/10/16/368271016.db2.gz PDALOLKSZLWPGF-UHFFFAOYSA-N -1 3 291.372 3.113 50 0 CGAAHM COc1ccccc1-c1oc2ccccc2c(=O)c1[O-] ZINC000000101786 368289089 /nfs/dbraw/zinc/28/90/89/368289089.db2.gz NOPCFBOJEWSFKO-UHFFFAOYSA-N -1 3 268.268 3.174 50 0 CGAAHM O=S(=O)([N-]c1ccc2c(c1)CCC2)c1ccc(F)cc1 ZINC000000351720 368345627 /nfs/dbraw/zinc/34/56/27/368345627.db2.gz YXGRIDPKIHABEU-UHFFFAOYSA-N -1 3 291.347 3.115 50 0 CGAAHM O=C1[N-]C(=Cc2ccco2)C(=O)N1c1ccc(Cl)cc1 ZINC000000479494 368376961 /nfs/dbraw/zinc/37/69/61/368376961.db2.gz CQAROAYBXOPHMS-XYOKQWHBSA-N -1 3 288.690 3.030 50 0 CGAAHM CCOc1ccc(S(=O)(=O)[N-]c2ccc(C)cc2)cc1 ZINC000000514218 368381149 /nfs/dbraw/zinc/38/11/49/368381149.db2.gz RBUUSVUWBYKFII-UHFFFAOYSA-N -1 3 291.372 3.195 50 0 CGAAHM CSc1ccccc1[N-]C(=O)c1c(C)noc1C ZINC000001055917 368401922 /nfs/dbraw/zinc/40/19/22/368401922.db2.gz MZTXHSDLDYVFIW-UHFFFAOYSA-N -1 3 262.334 3.266 50 0 CGAAHM O=C([N-]c1ccc(F)cc1F)c1cc(-c2ccco2)on1 ZINC000002465634 368455619 /nfs/dbraw/zinc/45/56/19/368455619.db2.gz NNNDKOFKRZLNMU-UHFFFAOYSA-N -1 3 290.225 3.465 50 0 aggregator CGAAHM COc1ccc2oc(-c3ccccc3OC)c([O-])c(=O)c2c1 ZINC000002553972 368463511 /nfs/dbraw/zinc/46/35/11/368463511.db2.gz ORDIHUGPMAFGTO-UHFFFAOYSA-N -1 3 298.294 3.183 50 0 CGAAHM Cc1noc(C)c1COC(=O)c1ccc(Cl)cc1[O-] ZINC000003309932 368502245 /nfs/dbraw/zinc/50/22/45/368502245.db2.gz AIIUXQFYHJFVAD-UHFFFAOYSA-N -1 3 281.695 3.007 50 0 CGAAHM CN(C(=O)c1cc(-c2ccccc2[O-])on1)c1ccccc1 ZINC000003908544 368524423 /nfs/dbraw/zinc/52/44/23/368524423.db2.gz XQNINTDADPZVOR-UHFFFAOYSA-N -1 3 294.310 3.324 50 0 CGAAHM Cc1ccnc(NC(=O)c2c[n-]nc2-c2ccc(F)cc2)c1 ZINC000010430614 368582183 /nfs/dbraw/zinc/58/21/83/368582183.db2.gz DEOANVRZRWJSKN-UHFFFAOYSA-N -1 3 296.305 3.172 50 0 CGAAHM Cc1cccc(NC(=O)c2cc(Cl)c(Cl)[n-]2)n1 ZINC000012738993 368625422 /nfs/dbraw/zinc/62/54/22/368625422.db2.gz NFKWUZGYBNRXIK-UHFFFAOYSA-N -1 3 270.119 3.277 50 0 CGAAHM O=c1cc([O-])c(-c2ccccc2Cl)c(Cl)[nH]1 ZINC000015923763 368705170 /nfs/dbraw/zinc/70/51/70/368705170.db2.gz PRWRLOPXJYHORY-UHFFFAOYSA-N -1 3 256.088 3.054 50 0 CGAAHM COc1ccc(NC(=O)c2cccc([O-])c2)cc1Cl ZINC000019838107 368770591 /nfs/dbraw/zinc/77/05/91/368770591.db2.gz OHCZVTIJLHXMHL-UHFFFAOYSA-N -1 3 277.707 3.307 50 0 CGAAHM Cc1ccc([O-])c(C(=O)NCCCOCc2ccccc2)c1 ZINC000025055962 368840781 /nfs/dbraw/zinc/84/07/81/368840781.db2.gz WXKDZHRFFVRFHI-UHFFFAOYSA-N -1 3 299.370 3.037 50 0 CGAAHM Cc1cccc(C(=O)NCCc2c[nH]c3ccccc23)c1[O-] ZINC000032958330 368955379 /nfs/dbraw/zinc/95/53/79/368955379.db2.gz TXQHAHXFQQGKRU-UHFFFAOYSA-N -1 3 294.354 3.154 50 0 CGAAHM [O-]c1ccc(Sc2nccc(C(F)(F)F)n2)cc1 ZINC000069737272 369770024 /nfs/dbraw/zinc/77/00/24/369770024.db2.gz FZSRMBIYPGKRAO-UHFFFAOYSA-N -1 3 272.251 3.352 50 0 CGAAHM O=C(CCC(=O)c1ccccc1)Nc1ccc([O-])cc1F ZINC000097080058 370221905 /nfs/dbraw/zinc/22/19/05/370221905.db2.gz IPSZHGHKHFCBMK-UHFFFAOYSA-N -1 3 287.290 3.133 50 0 CGAAHM O=C(CCSc1ccccn1)Nc1ccc([O-])cc1F ZINC000097098135 370225033 /nfs/dbraw/zinc/22/50/33/370225033.db2.gz FPLLXTNNLXOKPN-UHFFFAOYSA-N -1 3 292.335 3.047 50 0 CGAAHM Cn1c2ccccc2c2ccc(-c3c[n-][nH]c3=O)cc21 ZINC000101102135 370287115 /nfs/dbraw/zinc/28/71/15/370287115.db2.gz ZZXCSTGZOUCTQH-CYBMUJFWSA-N -1 3 263.300 3.371 50 0 CGAAHM Cc1nn(C(C)C)c(C)c1[N-]S(=O)(=O)C1CCCCC1 ZINC000084008454 541931110 /nfs/dbraw/zinc/93/11/10/541931110.db2.gz ZRKQPGMBOWEDSC-UHFFFAOYSA-N -1 3 299.440 3.155 50 0 CGAAHM COc1ccc([C@@H](NCc2ncccc2[O-])C(C)C)cc1 ZINC000408516871 380014724 /nfs/dbraw/zinc/01/47/24/380014724.db2.gz IFFYSLBKRCIDFL-KRWDZBQOSA-N -1 3 286.375 3.283 50 0 CGAAHM Cc1ccc(-c2noc(-c3ccc([O-])cc3)n2)cc1 ZINC000000426192 391910277 /nfs/dbraw/zinc/91/02/77/391910277.db2.gz GEWIXEZFGRJSRC-UHFFFAOYSA-N -1 3 252.273 3.418 50 0 CGAAHM Cc1noc(C(=O)Nc2cc(Cl)ccc2[O-])c1Cl ZINC000005006907 170054230 /nfs/dbraw/zinc/05/42/30/170054230.db2.gz ZNCCHBGITUKHCJ-UHFFFAOYSA-N -1 3 287.102 3.248 50 0 CGAAHM CCc1nnc([N-]C(=O)c2oc3ccccc3c2C)s1 ZINC000005667893 170125359 /nfs/dbraw/zinc/12/53/59/170125359.db2.gz SYSSGFPQXUOBCS-UHFFFAOYSA-N -1 3 287.344 3.407 50 0 CGAAHM Cc1ccc(NC(=O)c2ccc3c(c2)CCC3)c([O-])c1 ZINC000007889238 170306050 /nfs/dbraw/zinc/30/60/50/170306050.db2.gz AXWIIJSBBQHQQH-UHFFFAOYSA-N -1 3 267.328 3.442 50 0 CGAAHM CCOc1ccccc1CCC(=O)Nc1ccccc1[O-] ZINC000008881405 170358056 /nfs/dbraw/zinc/35/80/56/170358056.db2.gz BPMMETWFXZMBMV-UHFFFAOYSA-N -1 3 285.343 3.362 50 0 CGAAHM O=C(Nc1ccccc1[O-])c1ccc2ncsc2c1 ZINC000009364493 170374223 /nfs/dbraw/zinc/37/42/23/170374223.db2.gz PTWBEAHNOFUASK-UHFFFAOYSA-N -1 3 270.313 3.254 50 0 CGAAHM O=c1c2ccc(-c3cccs3)[n-]c-2nn1-c1ccccc1 ZINC000020720124 171270542 /nfs/dbraw/zinc/27/05/42/171270542.db2.gz UUYOCHUHVNWETF-UHFFFAOYSA-N -1 3 293.351 3.442 50 0 CGAAHM O=C(NC1CCCCC1)c1c[n-]nc1-c1cccs1 ZINC000071115945 176034571 /nfs/dbraw/zinc/03/45/71/176034571.db2.gz FEXARQBJDJAHGE-UHFFFAOYSA-N -1 3 275.377 3.201 50 0 CGAAHM CC(C)c1ccc(C(=O)NOCc2ccccc2)c([O-])c1 ZINC000048679222 416457663 /nfs/dbraw/zinc/45/76/63/416457663.db2.gz XMRAZRUNAFQOTF-UHFFFAOYSA-N -1 3 285.343 3.377 50 0 CGAAHM CCCc1cc2c(cc1[O-])oc(=O)c1c2CCCC1 ZINC000001639806 276055634 /nfs/dbraw/zinc/05/56/34/276055634.db2.gz RGEZAAYZWFRNJB-UHFFFAOYSA-N -1 3 258.317 3.330 50 0 CGAAHM Cc1cccc(C)c1[N-]S(=O)(=O)c1ccc(F)cc1 ZINC000000304558 281211986 /nfs/dbraw/zinc/21/19/86/281211986.db2.gz AOYUMWKKMUETCN-UHFFFAOYSA-N -1 3 279.336 3.243 50 0 CGAAHM Cc1cc(C)c2nc(C(Cl)(Cl)Cl)[n-]c(=O)c2c1 ZINC000006493720 301213994 /nfs/dbraw/zinc/21/39/94/301213994.db2.gz SKNCJTTXGJSCER-UHFFFAOYSA-N -1 3 291.565 3.367 50 0 CGAAHM CC[C@@H](C)[N-]S(=O)(=O)c1cc(Cl)ccc1Cl ZINC000000029489 368271028 /nfs/dbraw/zinc/27/10/28/368271028.db2.gz OGXZQDIVMWZTLW-SSDOTTSWSA-N -1 3 282.192 3.070 50 0 CGAAHM COc1ccc(C(=O)c2coc3ccc([O-])cc23)cc1 ZINC000000054917 368279870 /nfs/dbraw/zinc/27/98/70/368279870.db2.gz VUQAOMULUVFNHK-UHFFFAOYSA-N -1 3 268.268 3.378 50 0 biogenic CGAAHM O=C([N-]C1=NCCS1)C(c1ccccc1)c1ccccc1 ZINC000000300682 368335859 /nfs/dbraw/zinc/33/58/59/368335859.db2.gz HFJURBXDGPYHQY-UHFFFAOYSA-N -1 3 296.395 3.038 50 0 CGAAHM CCOC(=O)N=C([O-])Nc1cc(Cl)cc(Cl)c1 ZINC000000397507 368357741 /nfs/dbraw/zinc/35/77/41/368357741.db2.gz GKRFXIHQSJBJOF-UHFFFAOYSA-N -1 3 277.107 3.271 50 0 CGAAHM CCOC([O-])=NC(=O)Nc1cc(Cl)cc(Cl)c1 ZINC000000397507 368357747 /nfs/dbraw/zinc/35/77/47/368357747.db2.gz GKRFXIHQSJBJOF-UHFFFAOYSA-N -1 3 277.107 3.271 50 0 CGAAHM CCOC(=O)[N-]C(=O)Nc1cc(Cl)cc(Cl)c1 ZINC000000397507 368357753 /nfs/dbraw/zinc/35/77/53/368357753.db2.gz GKRFXIHQSJBJOF-UHFFFAOYSA-N -1 3 277.107 3.271 50 0 CGAAHM O=S(=O)([N-]c1ccccc1F)c1ccc(Cl)cc1 ZINC000002181312 368449107 /nfs/dbraw/zinc/44/91/07/368449107.db2.gz HXWVMNBDGZVHBM-UHFFFAOYSA-N -1 3 285.727 3.280 50 0 CGAAHM O=S(=O)([N-]C1CCCCCCC1)c1ccccc1F ZINC000003324480 368501896 /nfs/dbraw/zinc/50/18/96/368501896.db2.gz AQZWUHCLIHPDCW-UHFFFAOYSA-N -1 3 285.384 3.217 50 0 CGAAHM CCN1CCc2c(sc3[n-]c(=S)[nH]c(=S)c23)C1 ZINC000006783686 368569475 /nfs/dbraw/zinc/56/94/75/368569475.db2.gz FUPYBTPPRHUERR-UHFFFAOYSA-N -1 3 283.447 3.021 50 0 CGAAHM Cc1nnc(=S)[n-]c1Nc1ccc(F)c(Cl)c1 ZINC000012202875 368605418 /nfs/dbraw/zinc/60/54/18/368605418.db2.gz LMENHVHNMKFTRK-UHFFFAOYSA-N -1 3 270.720 3.379 50 0 CGAAHM O=C(CCc1ccccc1F)Nc1ccccc1[O-] ZINC000012871452 368630934 /nfs/dbraw/zinc/63/09/34/368630934.db2.gz VFJKYMSDEPYOTJ-UHFFFAOYSA-N -1 3 259.280 3.103 50 0 CGAAHM CCc1ccc(NC(=O)c2cc(-c3ccccn3)[n-]n2)cc1 ZINC000015785536 368702251 /nfs/dbraw/zinc/70/22/51/368702251.db2.gz RNLRLLPNDSHWNU-UHFFFAOYSA-N -1 3 292.342 3.286 50 0 CGAAHM Cc1cc(C)c(OCC(=O)Nc2ccccc2[O-])c(C)c1 ZINC000014196892 368678386 /nfs/dbraw/zinc/67/83/86/368678386.db2.gz KMPUEMBWZNHOOJ-UHFFFAOYSA-N -1 3 285.343 3.335 50 0 CGAAHM Oc1[n-]c(SCc2ccc(Cl)cc2)nc2nncc1-2 ZINC000018007952 368737560 /nfs/dbraw/zinc/73/75/60/368737560.db2.gz CZCOIJUNGPPGLD-UHFFFAOYSA-N -1 3 292.751 3.004 50 0 CGAAHM COc1cccc(C(=O)N[C@H]2CCCc3ccccc32)c1[O-] ZINC000032958333 368955504 /nfs/dbraw/zinc/95/55/04/368955504.db2.gz WIHMYTOSSKQNJZ-HNNXBMFYSA-N -1 3 297.354 3.208 50 0 CGAAHM O=c1cc(-c2ccccc2)nc(Nc2cccc(F)c2)[n-]1 ZINC000036077501 369007550 /nfs/dbraw/zinc/00/75/50/369007550.db2.gz NAFPTOWABCRQMF-UHFFFAOYSA-N -1 3 281.290 3.320 50 0 CGAAHM Cc1cccc([N-]S(=O)(=O)c2ccc(F)c(C)c2)c1 ZINC000041091290 369173182 /nfs/dbraw/zinc/17/31/82/369173182.db2.gz LNTRWAYHVZTRPT-UHFFFAOYSA-N -1 3 279.336 3.243 50 0 CGAAHM CCCc1nnsc1C(=O)Nc1cc(Cl)ccc1[O-] ZINC000049547622 369407501 /nfs/dbraw/zinc/40/75/01/369407501.db2.gz CTNJPGAKPYEYSF-UHFFFAOYSA-N -1 3 297.767 3.102 50 0 CGAAHM O=C([N-]c1nc(-c2ccsc2)ns1)c1ccco1 ZINC000072427519 369819142 /nfs/dbraw/zinc/81/91/42/369819142.db2.gz OOMAQCURODEPHA-UHFFFAOYSA-N -1 3 277.330 3.112 50 0 CGAAHM Cc1ccccc1S(=O)(=O)[N-]c1c(C)ccnc1Cl ZINC000088719092 370036942 /nfs/dbraw/zinc/03/69/42/370036942.db2.gz VPWPQRLXBVFOTB-UHFFFAOYSA-N -1 3 296.779 3.153 50 0 CGAAHM Cc1cnoc1[N-]C(=O)[C@H](C)Oc1cc(C)ccc1Cl ZINC000097105242 370226472 /nfs/dbraw/zinc/22/64/72/370226472.db2.gz GWJORCGAERPAIN-JTQLQIEISA-N -1 3 294.738 3.351 50 0 CGAAHM Cc1cc([C@@H](C)N[C@@H](C)c2nc(C)cc(=O)[n-]2)c(C)o1 ZINC000192780769 375790062 /nfs/dbraw/zinc/79/00/62/375790062.db2.gz KWAKTZCFLODZMO-MNOVXSKESA-N -1 3 275.352 3.112 50 0 CGAAHM COc1cccc(C(=O)N2Cc3ccccc3[C@H]2C)c1[O-] ZINC000334302290 206335594 /nfs/dbraw/zinc/33/55/94/206335594.db2.gz ZZKVBZQIMIKNFG-LLVKDONJSA-N -1 3 283.327 3.118 50 0 CGAAHM O=c1nc(-c2cccs2)[n-]c2sc3c(c21)CCC3 ZINC000003338688 296523706 /nfs/dbraw/zinc/52/37/06/296523706.db2.gz CLSJRRXGIMXYBM-UHFFFAOYSA-N -1 3 274.370 3.202 50 0 CGAAHM Cc1ccc(NC(=O)C(=S)[N-]C2CCCCC2)cc1 ZINC000004808993 170020353 /nfs/dbraw/zinc/02/03/53/170020353.db2.gz LNLGUHROXLTKGX-UHFFFAOYSA-N -1 3 276.405 3.183 50 0 CGAAHM Cc1cccc(C(=O)c2c[nH]nc2-c2ccccc2[O-])c1 ZINC000004813305 170021830 /nfs/dbraw/zinc/02/18/30/170021830.db2.gz ADEPDQWJRNHINN-UHFFFAOYSA-N -1 3 278.311 3.322 50 0 CGAAHM Cc1c([O-])ccc2c(CN(C)Cc3ccco3)cc(=O)oc12 ZINC000008198089 170323726 /nfs/dbraw/zinc/32/37/26/170323726.db2.gz IIVDJCGFGJZKQB-UHFFFAOYSA-N -1 3 299.326 3.032 50 0 CGAAHM [O-]c1cc(O)ccc1-c1n[nH]cc1-c1ccccc1 ZINC000008995112 170360900 /nfs/dbraw/zinc/36/09/00/170360900.db2.gz AKEFWJSSHVZSBL-UHFFFAOYSA-N -1 3 252.273 3.155 50 0 CGAAHM O=C(CCCc1c[nH]c2ccccc12)Nc1ncccc1[O-] ZINC000012648254 260063454 /nfs/dbraw/zinc/06/34/54/260063454.db2.gz LTZFABSHHSBCRO-UHFFFAOYSA-N -1 3 295.342 3.230 50 0 CGAAHM O=C(Nc1ccccc1[O-])c1ccc(Br)o1 ZINC000000814775 280041442 /nfs/dbraw/zinc/04/14/42/280041442.db2.gz CTOZFWDBZAMLHI-UHFFFAOYSA-N -1 3 282.093 3.000 50 0 CGAAHM 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50 0 CGAAHM Cc1cc(=O)[n-]c(C=Cc2cnc(C(C)(C)C)s2)n1 ZINC000330451519 374467153 /nfs/dbraw/zinc/46/71/53/374467153.db2.gz KCYCSZZJFZLPSE-AATRIKPKSA-N -1 3 275.377 3.415 50 0 CGAAHM CC(=O)c1ccc(-c2ccc([O-])c(C(C)=O)c2)cc1 ZINC000096319616 392247587 /nfs/dbraw/zinc/24/75/87/392247587.db2.gz PDGACXLQGBYNNC-UHFFFAOYSA-N -1 3 254.285 3.464 50 0 CGAAHM Cc1cnc([N-]C(=O)c2ncc(-c3ccccc3)o2)s1 ZINC000206586525 397666036 /nfs/dbraw/zinc/66/60/36/397666036.db2.gz IBERAHYEYMMTSW-UHFFFAOYSA-N -1 3 285.328 3.359 50 0 CGAAHM Cc1ccc(S(=O)(=O)[N-]c2cc(C)cc(C)c2)cc1 ZINC000000258379 292185239 /nfs/dbraw/zinc/18/52/39/292185239.db2.gz USPNVCHCMIPLCZ-UHFFFAOYSA-N -1 3 275.373 3.413 50 0 CGAAHM O=C(Nc1ccc(Cl)cc1)C(=S)[N-]C1CCCC1 ZINC000004833431 170026204 /nfs/dbraw/zinc/02/62/04/170026204.db2.gz KXKDEEUJAISKKF-UHFFFAOYSA-N -1 3 282.796 3.138 50 0 CGAAHM Cc1cc(=O)[n-]c(Nc2cc(Cl)cc(Cl)c2)n1 ZINC000005625843 170121677 /nfs/dbraw/zinc/12/16/77/170121677.db2.gz BWYYBMFMZVXMNN-UHFFFAOYSA-N -1 3 270.119 3.129 50 0 CGAAHM Cc1ccc(NC(=O)Cc2ccccc2C)c([O-])c1 ZINC000007540538 170290324 /nfs/dbraw/zinc/29/03/24/170290324.db2.gz ZQOLEODMTIJJCC-UHFFFAOYSA-N -1 3 255.317 3.190 50 0 CGAAHM CCCCCc1c(C)nc(-c2ccccc2)[n-]c1=O ZINC000008767777 170354658 /nfs/dbraw/zinc/35/46/58/170354658.db2.gz JOTGSEXWZBDUJO-UHFFFAOYSA-N -1 3 256.349 3.478 50 0 CGAAHM Cc1cc2ccccc2n1CC(=O)Nc1ccccc1[O-] ZINC000009468418 170377578 /nfs/dbraw/zinc/37/75/78/170377578.db2.gz PBDAPJXDMBEISF-UHFFFAOYSA-N -1 3 280.327 3.294 50 0 CGAAHM O=C(Cc1c[nH]c2ccccc12)Nc1ccccc1[O-] ZINC000009478283 170377816 /nfs/dbraw/zinc/37/78/16/170377816.db2.gz JXJZMAFGCQPYKE-UHFFFAOYSA-N -1 3 266.300 3.055 50 0 CGAAHM O=C(Nc1nc(-c2ccccc2[O-])ns1)c1ccccc1 ZINC000009667563 170383939 /nfs/dbraw/zinc/38/39/39/170383939.db2.gz MHBZALQTYXYCKT-UHFFFAOYSA-N -1 3 297.339 3.163 50 0 CGAAHM Cc1ccc(NC(=O)CCc2cccs2)c([O-])c1 ZINC000010029717 170395836 /nfs/dbraw/zinc/39/58/36/170395836.db2.gz XJZGJIDFGCUPKL-UHFFFAOYSA-N -1 3 261.346 3.333 50 0 CGAAHM Cc1ccc([O-])c(C(=O)NCc2nc3ccccc3s2)c1 ZINC000032986083 171766352 /nfs/dbraw/zinc/76/63/52/171766352.db2.gz KHUWWMVNVPNNPF-UHFFFAOYSA-N -1 3 298.367 3.240 50 0 CGAAHM O=C([N-]c1ccon1)c1cc(-c2ccco2)cs1 ZINC000072243252 176349580 /nfs/dbraw/zinc/34/95/80/176349580.db2.gz HCWDANXSXWZZIB-UHFFFAOYSA-N -1 3 260.274 3.248 50 0 CGAAHM Cc1ccc(C[N-]c2nc(-c3ccccc3)no2)o1 ZINC000021629708 260122085 /nfs/dbraw/zinc/12/20/85/260122085.db2.gz VVMBZQILQFFPBS-UHFFFAOYSA-N -1 3 255.277 3.250 50 0 CGAAHM O=C(c1nnc(-c2ccccc2)[n-]1)c1ccc(Cl)cc1 ZINC000005647976 275016212 /nfs/dbraw/zinc/01/62/12/275016212.db2.gz RUPZNVORWMUSJJ-UHFFFAOYSA-N -1 3 283.718 3.356 50 0 CGAAHM O=C(c1nc(-c2ccccc2)n[n-]1)c1ccc(Cl)cc1 ZINC000005647976 275016213 /nfs/dbraw/zinc/01/62/13/275016213.db2.gz RUPZNVORWMUSJJ-UHFFFAOYSA-N -1 3 283.718 3.356 50 0 CGAAHM O=C(c1n[n-]c(-c2ccccc2)n1)c1ccc(Cl)cc1 ZINC000005647976 275016214 /nfs/dbraw/zinc/01/62/14/275016214.db2.gz RUPZNVORWMUSJJ-UHFFFAOYSA-N -1 3 283.718 3.356 50 0 CGAAHM O=C(c1ccccc1[O-])N1CCC[C@@H]1Cc1ccccc1 ZINC000089830311 280213673 /nfs/dbraw/zinc/21/36/73/280213673.db2.gz ODFSPRTXBSMFQW-OAHLLOKOSA-N -1 3 281.355 3.240 50 0 CGAAHM O=C(CCC(F)(F)F)Nc1ccc(Cl)cc1[O-] ZINC000096484163 534320679 /nfs/dbraw/zinc/32/06/79/534320679.db2.gz MHBCJCZEZXJUFD-UHFFFAOYSA-N -1 3 267.634 3.327 50 0 CGAAHM CC[C@@H](C)/C(C)=C\c1c([O-])nc2cc(C)ccn2c1=O ZINC000230142803 346319917 /nfs/dbraw/zinc/31/99/17/346319917.db2.gz ZLQJXQYZRGFHRZ-ZGSOTFDTSA-N -1 3 272.348 3.158 50 0 CGAAHM CCOc1ccc(C(=O)Nc2ccccc2[O-])cc1 ZINC000000362702 368348887 /nfs/dbraw/zinc/34/88/87/368348887.db2.gz AGAVCCUNLVXGMF-UHFFFAOYSA-N -1 3 257.289 3.043 50 0 CGAAHM CC(C)(C)c1ccc(C(=O)Nc2ncccc2[O-])cc1 ZINC000012536794 368617128 /nfs/dbraw/zinc/61/71/28/368617128.db2.gz JEDFAUDSPZDVTL-UHFFFAOYSA-N -1 3 270.332 3.337 50 0 CGAAHM [O-]c1ccccc1-c1nnc(COc2ccccc2)o1 ZINC000013126829 368643879 /nfs/dbraw/zinc/64/38/79/368643879.db2.gz AJEJJQMLMWCPDD-UHFFFAOYSA-N -1 3 268.272 3.021 50 0 CGAAHM CO[N-]C(=O)[C@H]1CC=CC[C@H]1c1nc2ccccc2s1 ZINC000057307317 369534109 /nfs/dbraw/zinc/53/41/09/369534109.db2.gz VJZLQSBTPSNBDD-WDEREUQCSA-N -1 3 288.372 3.024 50 0 CGAAHM CCC[C@@H]1CCCN(C(=O)c2ccc3n[n-]nc3c2)CC1 ZINC000058413859 369567209 /nfs/dbraw/zinc/56/72/09/369567209.db2.gz OXWSGJUFYNNHCK-GFCCVEGCSA-N -1 3 286.379 3.000 50 0 CGAAHM Cc1cnccc1[N-]S(=O)(=O)c1ccc(Cl)cc1C ZINC000079029304 369959539 /nfs/dbraw/zinc/95/95/39/369959539.db2.gz VLJRMFBXMBHZKQ-UHFFFAOYSA-N -1 3 296.779 3.153 50 0 CGAAHM Cc1noc(C)c1[C@@H](C)CNCc1cc(F)c([O-])c(F)c1 ZINC000095434249 370192781 /nfs/dbraw/zinc/19/27/81/370192781.db2.gz SEGDJKDJYCJOGY-QMMMGPOBSA-N -1 3 296.317 3.169 50 0 CGAAHM O=C([O-])c1ccc(CN2CCC[C@@H](C(F)(F)F)C2)cc1 ZINC000088431490 304241449 /nfs/dbraw/zinc/24/14/49/304241449.db2.gz GJFIXYAZOMRKMF-GFCCVEGCSA-N -1 3 287.281 3.159 50 0 CGAAHM CC(C)Cc1nc2oc3c(nc[n-]c3=O)c2c2c1CCCC2 ZINC000002327140 391914821 /nfs/dbraw/zinc/91/48/21/391914821.db2.gz RFPLMRKKUUQPSQ-UHFFFAOYSA-N -1 3 297.358 3.142 50 0 aggregator CGAAHM Cc1ccc(-c2nsc([N-]C(=O)c3ccco3)n2)cc1 ZINC000027742759 391952495 /nfs/dbraw/zinc/95/24/95/391952495.db2.gz VZAUBNAOXHTFPV-UHFFFAOYSA-N -1 3 285.328 3.359 50 0 CGAAHM O=c1nc(-c2ccccn2)[n-]c2scc(-c3ccco3)c21 ZINC000020369536 296533760 /nfs/dbraw/zinc/53/37/60/296533760.db2.gz JCQUPTIOPZCIPY-UHFFFAOYSA-N -1 3 295.323 3.307 50 0 CGAAHM CCOc1cccc(CNCc2ccc(C(=O)[O-])cc2)c1 ZINC000004657669 169994344 /nfs/dbraw/zinc/99/43/44/169994344.db2.gz FFZONCWBEXDYEN-UHFFFAOYSA-N -1 3 285.343 3.073 50 0 CGAAHM [O-]c1csc(Nc2ccc(Cl)cc2C(F)(F)F)n1 ZINC000004745840 170010192 /nfs/dbraw/zinc/01/01/92/170010192.db2.gz JXSMDKURKPJZMF-UHFFFAOYSA-N -1 3 294.685 3.400 50 0 CGAAHM CCCCC[C@H](O)Cc1n[n-]c(=S)n1-c1ccccc1 ZINC000005694842 170130102 /nfs/dbraw/zinc/13/01/02/170130102.db2.gz RAISLZWZQIIJEL-ZDUSSCGKSA-N -1 3 291.420 3.040 50 0 CGAAHM O=C([N-]c1nonc1-c1ccccc1)c1ccccc1F ZINC000006747674 170239997 /nfs/dbraw/zinc/23/99/97/170239997.db2.gz RDRGXSKKSCGUDA-UHFFFAOYSA-N -1 3 283.262 3.128 50 0 CGAAHM O=S(=O)([N-]c1ccccc1Cl)c1cccc(F)c1 ZINC000007402016 170282818 /nfs/dbraw/zinc/28/28/18/170282818.db2.gz ODZPCTLYSWXEDL-UHFFFAOYSA-N -1 3 285.727 3.280 50 0 CGAAHM Cc1nc(-c2ccccc2)[n-]c(=O)c1CCC(C)C ZINC000008169752 170322673 /nfs/dbraw/zinc/32/26/73/170322673.db2.gz DCDWVQREAVCPIT-UHFFFAOYSA-N -1 3 256.349 3.334 50 0 CGAAHM O=C(Nc1ccccc1[O-])c1cccc(OC(F)F)c1 ZINC000009478784 170377862 /nfs/dbraw/zinc/37/78/62/170377862.db2.gz NOWQRCSPTPQEJL-UHFFFAOYSA-N -1 3 279.242 3.246 50 0 CGAAHM [O-]C(=NOCc1ccccc1)Nc1cccc2cccnc21 ZINC000043528873 175062502 /nfs/dbraw/zinc/06/25/02/175062502.db2.gz ZBRIGQHICSQERM-UHFFFAOYSA-N -1 3 293.326 3.488 50 0 CGAAHM O=C([N-]OCc1ccccc1)Nc1cccc2cccnc21 ZINC000043528873 175062503 /nfs/dbraw/zinc/06/25/03/175062503.db2.gz ZBRIGQHICSQERM-UHFFFAOYSA-N -1 3 293.326 3.488 50 0 CGAAHM Cc1cccc(CNC(=O)c2c[n-]nc2-c2cccs2)c1 ZINC000072329483 176370179 /nfs/dbraw/zinc/37/01/79/176370179.db2.gz ZOSLDGJCVMASTH-UHFFFAOYSA-N -1 3 297.383 3.377 50 0 CGAAHM 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Cc1cccc(NC(=O)c2cc3ccccc3o/c2=N\[O-])c1 ZINC000004616344 368553269 /nfs/dbraw/zinc/55/32/69/368553269.db2.gz FGZWYZZAVSEUEB-ZPHPHTNESA-N -1 3 294.310 3.283 50 0 CGAAHM O=C(Nc1cccnc1)c1c[n-]c2c(Cl)cccc2c1=O ZINC000013733181 368665279 /nfs/dbraw/zinc/66/52/79/368665279.db2.gz NVFIPTDTNUKVCB-UHFFFAOYSA-N -1 3 299.717 3.241 50 0 CGAAHM O=C(Nc1cccnc1)c1cnc2c(Cl)cccc2c1[O-] ZINC000013733181 368665285 /nfs/dbraw/zinc/66/52/85/368665285.db2.gz NVFIPTDTNUKVCB-UHFFFAOYSA-N -1 3 299.717 3.241 50 0 CGAAHM CCCCCc1cc([O-])cc(O)c1C(=O)OCC ZINC000013339596 368651675 /nfs/dbraw/zinc/65/16/75/368651675.db2.gz ALCUWNWVZNZFHQ-UHFFFAOYSA-N -1 3 252.310 3.007 50 0 CGAAHM CCc1cc2c([n-]c(CNc3ccc(C)cc3)nc2=O)s1 ZINC000019926550 368786225 /nfs/dbraw/zinc/78/62/25/368786225.db2.gz HEPZGRLQTDTCJU-UHFFFAOYSA-N -1 3 299.399 3.468 50 0 CGAAHM O=C(Nc1ccc(F)cc1)c1cc(-c2ccco2)[n-]n1 ZINC000028266401 368883405 /nfs/dbraw/zinc/88/34/05/368883405.db2.gz SQVROJOYBJJYLW-UHFFFAOYSA-N -1 3 271.251 3.061 50 0 CGAAHM O=C(Nc1ccc(F)cc1)c1cc(-c2ccco2)n[n-]1 ZINC000028266401 368883409 /nfs/dbraw/zinc/88/34/09/368883409.db2.gz SQVROJOYBJJYLW-UHFFFAOYSA-N -1 3 271.251 3.061 50 0 CGAAHM O=C(c1ccccc1[O-])N1CC=C(c2ccccc2)CC1 ZINC000057547586 369540023 /nfs/dbraw/zinc/54/00/23/369540023.db2.gz VZSNJVHTUMGAEZ-UHFFFAOYSA-N -1 3 279.339 3.322 50 0 CGAAHM O=C([O-])[C@@H]1CCN(Cc2sc3ccccc3c2Cl)C1 ZINC000062134023 369620343 /nfs/dbraw/zinc/62/03/43/369620343.db2.gz KHLVLJAALIRYGF-SECBINFHSA-N -1 3 295.791 3.461 50 0 CGAAHM O=C([O-])[C@H]1CCN(Cc2sc3ccccc3c2Cl)C1 ZINC000062134022 369620667 /nfs/dbraw/zinc/62/06/67/369620667.db2.gz KHLVLJAALIRYGF-VIFPVBQESA-N -1 3 295.791 3.461 50 0 CGAAHM O=C(Nc1ncccc1[O-])[C@H]1C[C@@H]1c1ccccc1Cl ZINC000065504149 369680348 /nfs/dbraw/zinc/68/03/48/369680348.db2.gz YWTLRZXXIBFKTE-MNOVXSKESA-N -1 3 288.734 3.183 50 0 CGAAHM Cc1ccc2c(c1C)NC(=O)CC(c1ccccc1[O-])=N2 ZINC000100237390 370274807 /nfs/dbraw/zinc/27/48/07/370274807.db2.gz FCXQLOZOVDMZHS-UHFFFAOYSA-N -1 3 280.327 3.472 50 0 CGAAHM CCOc1ccccc1C=Cc1nc(C)cc(=O)[n-]1 ZINC000225792950 376327037 /nfs/dbraw/zinc/32/70/37/376327037.db2.gz KNHGJFKECVYYKF-CMDGGOBGSA-N -1 3 256.305 3.060 50 0 CGAAHM O=C(COc1ccc(Cl)cc1)Nc1ccccc1[O-] ZINC000000362698 169617788 /nfs/dbraw/zinc/61/77/88/169617788.db2.gz CDWKOWXHFFBKGE-UHFFFAOYSA-N -1 3 277.707 3.063 50 0 CGAAHM [O-]c1cc(O)ccc1-c1n[nH]cc1Oc1ccccc1F ZINC000000390696 169627739 /nfs/dbraw/zinc/62/77/39/169627739.db2.gz IMLSTCIVHFFUEH-UHFFFAOYSA-N -1 3 286.262 3.419 50 0 CGAAHM S=c1cc(N2CCCCC2)c(-c2ccccc2)n[n-]1 ZINC000005769946 285409737 /nfs/dbraw/zinc/40/97/37/285409737.db2.gz IARYYXHIESMNAG-UHFFFAOYSA-N -1 3 271.389 3.423 50 0 CGAAHM O=C([O-])CCN1Cc2ccccc2[C@@H](c2ccccc2)C1 ZINC000238165929 131078614 /nfs/dbraw/zinc/07/86/14/131078614.db2.gz UABKVQLHBNNDSY-QGZVFWFLSA-N -1 3 281.355 3.109 50 0 CGAAHM Cc1ccc(/C=C2/[N-]C(=O)N(c3ccccc3)C2=O)s1 ZINC000004698978 170000916 /nfs/dbraw/zinc/00/09/16/170000916.db2.gz KNSNUMHZDCZKPP-UKTHLTGXSA-N -1 3 284.340 3.154 50 0 CGAAHM O=C1S/C(=C\c2cccnc2)C(=O)N1c1ccc([O-])cc1 ZINC000005156552 170071963 /nfs/dbraw/zinc/07/19/63/170071963.db2.gz KZZHNZJVIBASBA-JYRVWZFOSA-N -1 3 298.323 3.028 50 0 CGAAHM O=C([N-]c1cc(F)ccc1F)c1c(F)cccc1F ZINC000015005415 170652374 /nfs/dbraw/zinc/65/23/74/170652374.db2.gz MFHQYUQDTSGDDK-UHFFFAOYSA-N -1 3 269.197 3.495 50 0 CGAAHM COc1cc([O-])c2c(c1)O[C@H](c1ccccc1)CC2=O ZINC000000391894 277833805 /nfs/dbraw/zinc/83/38/05/277833805.db2.gz ORJDDOBAOGKRJV-AWEZNQCLSA-N -1 3 270.284 3.107 50 0 biogenic,in-vitro CGAAHM Cc1ccccc1-c1noc(-c2ccc([O-])cc2)n1 ZINC000013126576 281328656 /nfs/dbraw/zinc/32/86/56/281328656.db2.gz ZMXAKACKYKVMGO-UHFFFAOYSA-N -1 3 252.273 3.418 50 0 CGAAHM O=C(c1ccccc1)c1c([O-])ccnc1C(F)(F)F ZINC000022340398 618133842 /nfs/dbraw/zinc/13/38/42/618133842.db2.gz BPZTZYFIZDJUKL-UHFFFAOYSA-N -1 3 267.206 3.037 50 0 CGAAHM O=C(c1ccccc1)c1c(=O)cc[n-]c1C(F)(F)F ZINC000022340398 618133847 /nfs/dbraw/zinc/13/38/47/618133847.db2.gz BPZTZYFIZDJUKL-UHFFFAOYSA-N -1 3 267.206 3.037 50 0 CGAAHM O=C(Nc1ccc(Br)cc1)c1cccc([O-])c1 ZINC000019427631 230372035 /nfs/dbraw/zinc/37/20/35/230372035.db2.gz PQNUVYJTIYGOAP-UHFFFAOYSA-N -1 3 292.132 3.407 50 0 CGAAHM Cc1cccc([O-])c1NC(=O)c1ccncc1Cl ZINC000095995401 185060684 /nfs/dbraw/zinc/06/06/84/185060684.db2.gz RXHABJJFNMHJPA-UHFFFAOYSA-N -1 3 262.696 3.001 50 0 CGAAHM CN(C)Cc1ccc2c(Cl)cc(Cl)c([O-])c2n1 ZINC000137470092 346094202 /nfs/dbraw/zinc/09/42/02/346094202.db2.gz YZPOQCQXOSEMAZ-UHFFFAOYSA-N -1 3 271.147 3.309 50 0 investigational CGAAHM O=C([O-])CCN1CCC[C@H]1c1cccc(Br)c1 ZINC000238160887 304052906 /nfs/dbraw/zinc/05/29/06/304052906.db2.gz HYNLTLWXHJIZGQ-LBPRGKRZSA-N -1 3 298.180 3.061 50 0 CGAAHM Cc1cc(C(=O)N[C@@H](C)c2ccc([O-])c(F)c2)cc(C)n1 ZINC000215285205 189692772 /nfs/dbraw/zinc/69/27/72/189692772.db2.gz ZITDLSDQWWFKCK-NSHDSACASA-N -1 3 288.322 3.034 50 0 CGAAHM O=C(Nc1ccccc1[O-])c1ccc(Br)cc1 ZINC000000354363 368346757 /nfs/dbraw/zinc/34/67/57/368346757.db2.gz PNIDUVJLLIPQJB-UHFFFAOYSA-N -1 3 292.132 3.407 50 0 CGAAHM O=S(=O)([N-]C1CCCCCC1)c1ccc(Cl)s1 ZINC000000811988 368395941 /nfs/dbraw/zinc/39/59/41/368395941.db2.gz XBHFONZEIIRQLE-UHFFFAOYSA-N -1 3 293.841 3.403 50 0 CGAAHM CCc1ccc(-c2cc(C(F)(F)F)[n-]c(=NN)n2)cc1 ZINC000002554069 368463641 /nfs/dbraw/zinc/46/36/41/368463641.db2.gz IMPOJGYUMUMQMZ-UHFFFAOYSA-N -1 3 282.269 3.010 50 0 CGAAHM CCc1ccc(-c2cc(C(F)(F)F)nc(=NN)[n-]2)cc1 ZINC000002554069 368463647 /nfs/dbraw/zinc/46/36/47/368463647.db2.gz IMPOJGYUMUMQMZ-UHFFFAOYSA-N -1 3 282.269 3.010 50 0 CGAAHM CCCc1cc(C(=O)Nc2cc(Cl)ccc2[O-])no1 ZINC000003908939 368524494 /nfs/dbraw/zinc/52/44/94/368524494.db2.gz RIJUQNJMLWBVPS-UHFFFAOYSA-N -1 3 280.711 3.238 50 0 CGAAHM O=C(OCCCc1ccccc1)c1ccc([O-])cc1 ZINC000010213300 368578317 /nfs/dbraw/zinc/57/83/17/368578317.db2.gz MFLGDXPSNXUOMQ-UHFFFAOYSA-N -1 3 256.301 3.182 50 0 CGAAHM Cc1ccnc(NC(=O)c2c[n-]c3ccc(F)cc3c2=O)c1 ZINC000016651663 368718491 /nfs/dbraw/zinc/71/84/91/368718491.db2.gz QEFKGKWLKCMFFR-UHFFFAOYSA-N -1 3 297.289 3.035 50 0 CGAAHM Cc1ccnc(NC(=O)c2cnc3ccc(F)cc3c2[O-])c1 ZINC000016651663 368718498 /nfs/dbraw/zinc/71/84/98/368718498.db2.gz QEFKGKWLKCMFFR-UHFFFAOYSA-N -1 3 297.289 3.035 50 0 CGAAHM CC(C)(Br)C(=O)Nc1cc(Cl)ccc1[O-] ZINC000030714989 368905519 /nfs/dbraw/zinc/90/55/19/368905519.db2.gz NAQCIAHQQWNVRY-UHFFFAOYSA-N -1 3 292.560 3.158 50 0 CGAAHM C[C@@H](NC(=O)c1c[n-]c2ccccc2c1=O)c1cccs1 ZINC000032699313 368941765 /nfs/dbraw/zinc/94/17/65/368941765.db2.gz OOAFBGJPBSHTGG-SNVBAGLBSA-N -1 3 298.367 3.081 50 0 CGAAHM CCN(Cc1cnn(CC)c1)Cc1ccc([O-])c(Cl)c1 ZINC000055108660 369510528 /nfs/dbraw/zinc/51/05/28/369510528.db2.gz KEGMAMGXIUITQI-UHFFFAOYSA-N -1 3 293.798 3.284 50 0 CGAAHM COc1ccc(C(=O)c2cnc3ccc(F)cc3c2[O-])cc1 ZINC000067340936 369716142 /nfs/dbraw/zinc/71/61/42/369716142.db2.gz AAOVNUBQLLGMHA-UHFFFAOYSA-N -1 3 297.285 3.319 50 0 CGAAHM O=C(Nc1ncccc1[O-])[C@H]1C[C@H]1c1ccccc1Cl ZINC000065504143 369680334 /nfs/dbraw/zinc/68/03/34/369680334.db2.gz YWTLRZXXIBFKTE-QWRGUYRKSA-N -1 3 288.734 3.183 50 0 CGAAHM O=C([O-])c1cc2c(s1)CN(C1CCCCC1)C2 ZINC000002538209 304228803 /nfs/dbraw/zinc/22/88/03/304228803.db2.gz SCJWOXHAIPTQOC-UHFFFAOYSA-N -1 3 251.351 3.095 50 0 CGAAHM Cc1ccc(NC(=O)c2cc(-c3ccccn3)[n-]n2)cc1F ZINC000021648134 391942768 /nfs/dbraw/zinc/94/27/68/391942768.db2.gz MTYVOIFVXOJRQG-UHFFFAOYSA-N -1 3 296.305 3.172 50 0 CGAAHM CCCCc1ccc(-n2c(COC)n[n-]c2=S)cc1 ZINC000006390645 170197763 /nfs/dbraw/zinc/19/77/63/170197763.db2.gz AWTKHHDJEWKBLU-UHFFFAOYSA-N -1 3 277.393 3.045 50 0 CGAAHM CCN(Cc1ccccc1)Cc1ccc(C(=O)[O-])cc1 ZINC000006667516 170223917 /nfs/dbraw/zinc/22/39/17/170223917.db2.gz ISVLYZIOCQMZEO-UHFFFAOYSA-N -1 3 269.344 3.407 50 0 CGAAHM C[C@@H]([N-]S(=O)(=O)c1cc(F)ccc1F)c1ccccc1 ZINC000006741407 170237386 /nfs/dbraw/zinc/23/73/86/170237386.db2.gz QDSCQJLKIUAZTR-SNVBAGLBSA-N -1 3 297.326 3.004 50 0 CGAAHM O=S(=O)([N-]c1cccc(Cl)c1F)c1ccccc1 ZINC000007387647 170282140 /nfs/dbraw/zinc/28/21/40/170282140.db2.gz RGZSGXKASVCSCZ-UHFFFAOYSA-N -1 3 285.727 3.280 50 0 CGAAHM O=c1cc(-c2ccccc2)nc(Nc2ccc(F)cc2)[n-]1 ZINC000008844071 170357029 /nfs/dbraw/zinc/35/70/29/170357029.db2.gz NBBWLDMPGIRRPU-UHFFFAOYSA-N -1 3 281.290 3.320 50 0 CGAAHM c1csc(C[N-]c2nc(-c3ccccc3)no2)c1 ZINC000021629668 260122113 /nfs/dbraw/zinc/12/21/13/260122113.db2.gz PFBHZTLHSWJOTN-UHFFFAOYSA-N -1 3 257.318 3.410 50 0 CGAAHM CC(C)[C@@H]1SCC(=O)Nc2c1c(=O)[n-]n2C(C)C ZINC000079483374 276008212 /nfs/dbraw/zinc/00/82/12/276008212.db2.gz OWRRYUBOEGFTKA-JTQLQIEISA-N -1 3 269.370 3.202 50 0 CGAAHM CC(C)[C@@H](NCc1c(Cl)cccc1Cl)C(=O)[O-] ZINC000000258954 277760749 /nfs/dbraw/zinc/76/07/49/277760749.db2.gz CVBQOUJWPVQKJI-LLVKDONJSA-N -1 3 276.163 3.192 50 0 CGAAHM O=C1[N-]C(=O)C(=Cc2ccc(C(F)(F)F)cc2)S1 ZINC000012576721 280277708 /nfs/dbraw/zinc/27/77/08/280277708.db2.gz GHXXZGKRRQQPIS-YVMONPNESA-N -1 3 273.235 3.029 50 0 CGAAHM COc1ccc(-c2noc(/C=C/c3cncc([O-])c3)n2)cc1 ZINC000096006881 185063394 /nfs/dbraw/zinc/06/33/94/185063394.db2.gz BPSWYWQOICSQII-FARCUNLSSA-N -1 3 295.298 3.016 50 0 CGAAHM C[C@@H](c1nc2ccccc2s1)N(C)CCCC(=O)[O-] ZINC000086801957 179337542 /nfs/dbraw/zinc/33/75/42/179337542.db2.gz IFKMVKJYIZLZBI-JTQLQIEISA-N -1 3 278.377 3.154 50 0 CGAAHM CC(=O)CSc1nnc([N-]c2ccccc2F)s1 ZINC000003221278 368497141 /nfs/dbraw/zinc/49/71/41/368497141.db2.gz VNXBYASLPJHFPV-UHFFFAOYSA-N -1 3 283.353 3.102 50 0 CGAAHM O=C(Nc1cc(Cl)ccc1[O-])c1cccnc1Cl ZINC000004105907 368531534 /nfs/dbraw/zinc/53/15/34/368531534.db2.gz VJPJEZLLZKCBCL-UHFFFAOYSA-N -1 3 283.114 3.346 50 0 CGAAHM [O-]c1ccccc1-c1nc(/C=C/c2ccccc2O)no1 ZINC000004171744 368535291 /nfs/dbraw/zinc/53/52/91/368535291.db2.gz OUGQQERBJUGIMD-MDZDMXLPSA-N -1 3 280.283 3.318 50 0 CGAAHM CCOC(=O)c1oc2ccccc2c1[N-]C(=O)c1ccco1 ZINC000004320765 368543613 /nfs/dbraw/zinc/54/36/13/368543613.db2.gz PKCHCJZRGLPILC-UHFFFAOYSA-N -1 3 299.282 3.455 50 0 CGAAHM COc1ccc2oc(=O)c(-c3ccc([O-])cc3)cc2c1 ZINC000011765846 368595871 /nfs/dbraw/zinc/59/58/71/368595871.db2.gz RCBZYIPXROHTCE-UHFFFAOYSA-N -1 3 268.268 3.174 50 0 biogenic CGAAHM Cc1ccc([O-])c(C(=O)NCCc2cccc(Cl)c2)c1 ZINC000012736260 368625252 /nfs/dbraw/zinc/62/52/52/368625252.db2.gz QNSAXZOHNUYNNJ-UHFFFAOYSA-N -1 3 289.762 3.327 50 0 CGAAHM CC(C)(C)c1ccc(CCC(=O)[N-]C2=NCCS2)cc1 ZINC000012973961 368637524 /nfs/dbraw/zinc/63/75/24/368637524.db2.gz UUMNTBRTMKBZBW-UHFFFAOYSA-N -1 3 290.432 3.136 50 0 CGAAHM Cc1ccc([O-])c(-c2n[nH]cc2C(=O)c2ccccc2)c1 ZINC000016115118 368707074 /nfs/dbraw/zinc/70/70/74/368707074.db2.gz VJFLKKSEDWCOJY-UHFFFAOYSA-N -1 3 278.311 3.322 50 0 CGAAHM [O-]c1csc(Nc2ccc(-c3ccccc3)cc2)n1 ZINC000018217723 368741519 /nfs/dbraw/zinc/74/15/19/368741519.db2.gz JFKRQKHPWGDSRQ-UHFFFAOYSA-N -1 3 268.341 3.395 50 0 CGAAHM O=S(=O)([N-]C1CCCC1)c1ccc(Cl)cc1Cl ZINC000019909614 368780617 /nfs/dbraw/zinc/78/06/17/368780617.db2.gz WCBIFNICYUSDSD-UHFFFAOYSA-N -1 3 294.203 3.214 50 0 CGAAHM Cc1ccc(C)c([C@H](C)NC(=O)c2ccc3n[n-]nc3c2)c1 ZINC000030113418 368901044 /nfs/dbraw/zinc/90/10/44/368901044.db2.gz RPTCPRDMMRHRMJ-LBPRGKRZSA-N -1 3 294.358 3.066 50 0 CGAAHM COc1ccc(-c2cc(C(F)(F)F)[n-]c(=S)n2)cc1 ZINC000036724560 369026088 /nfs/dbraw/zinc/02/60/88/369026088.db2.gz ANSHVTGPBCYYAL-UHFFFAOYSA-N -1 3 286.278 3.460 50 0 CGAAHM O=C(NCCCSc1ccccc1)c1cccc([O-])c1 ZINC000067674883 369724467 /nfs/dbraw/zinc/72/44/67/369724467.db2.gz PAKGHGXSJUWILD-UHFFFAOYSA-N -1 3 287.384 3.304 50 0 CGAAHM C[C@@H](C(=O)Nc1ccc([O-])cc1F)n1cnc2ccccc21 ZINC000097238403 370236908 /nfs/dbraw/zinc/23/69/08/370236908.db2.gz XFVGPUHRFDAYRX-JTQLQIEISA-N -1 3 299.305 3.081 50 0 CGAAHM Cc1cnc([N-]C(=O)c2cc(-c3ccccc3)no2)s1 ZINC000032913647 391971623 /nfs/dbraw/zinc/97/16/23/391971623.db2.gz SGSFACPPNYASCA-UHFFFAOYSA-N -1 3 285.328 3.359 50 0 CGAAHM Cc1ccc(NC(=O)c2ccc(C(F)(F)F)cn2)c([O-])c1 ZINC000032903067 397605855 /nfs/dbraw/zinc/60/58/55/397605855.db2.gz JQOHVTYREQZLTL-UHFFFAOYSA-N -1 3 296.248 3.367 50 0 CGAAHM [O-]c1ccc2ccccc2c1I ZINC000000160642 296592498 /nfs/dbraw/zinc/59/24/98/296592498.db2.gz JEVGGOSILOIIHN-UHFFFAOYSA-N -1 3 270.069 3.150 50 0 CGAAHM COc1cc2ccccc2c(Br)c1[O-] ZINC000071788962 286261648 /nfs/dbraw/zinc/26/16/48/286261648.db2.gz WQTNUNHZFJXLNX-UHFFFAOYSA-N -1 3 253.095 3.317 50 0 CGAAHM O=C([N-]c1nnc(-c2ccco2)o1)c1ccc(Cl)s1 ZINC000004264647 169950789 /nfs/dbraw/zinc/95/07/89/169950789.db2.gz FFGOAWBDISQYSM-UHFFFAOYSA-N -1 3 295.707 3.297 50 0 CGAAHM Cc1cc(C(=O)[N-]c2ccc(Cl)cc2F)on1 ZINC000005404558 170095213 /nfs/dbraw/zinc/09/52/13/170095213.db2.gz HYVNWIWFCDXIRM-UHFFFAOYSA-N -1 3 254.648 3.028 50 0 CGAAHM CCCCO[N-]C(=O)Nc1ccc(Br)cc1 ZINC000005466048 170102167 /nfs/dbraw/zinc/10/21/67/170102167.db2.gz ZXTPHXRDXYMCEU-UHFFFAOYSA-N -1 3 287.157 3.302 50 0 CGAAHM O=C(CSc1nnc(-c2ccco2)[n-]1)c1ccccc1 ZINC000005731372 170135141 /nfs/dbraw/zinc/13/51/41/170135141.db2.gz YBIGUWDSTPHNLN-UHFFFAOYSA-N -1 3 285.328 3.040 50 0 CGAAHM O=C(CSc1nc(-c2ccco2)n[n-]1)c1ccccc1 ZINC000005731372 170135142 /nfs/dbraw/zinc/13/51/42/170135142.db2.gz YBIGUWDSTPHNLN-UHFFFAOYSA-N -1 3 285.328 3.040 50 0 CGAAHM O=C(CSc1n[n-]c(-c2ccco2)n1)c1ccccc1 ZINC000005731372 170135143 /nfs/dbraw/zinc/13/51/43/170135143.db2.gz YBIGUWDSTPHNLN-UHFFFAOYSA-N -1 3 285.328 3.040 50 0 CGAAHM CCc1nonc1[N-]C(=O)c1oc2ccc(F)cc2c1C ZINC000006743425 170238633 /nfs/dbraw/zinc/23/86/33/170238633.db2.gz AUPGBNCDKJBECS-UHFFFAOYSA-N -1 3 289.266 3.078 50 0 CGAAHM Cc1ccc(F)c([N-]S(=O)(=O)c2cccc(F)c2)c1 ZINC000007428478 170284455 /nfs/dbraw/zinc/28/44/55/170284455.db2.gz ZKNPTQXSOHOCAO-UHFFFAOYSA-N -1 3 283.299 3.074 50 0 CGAAHM CC(C)Cc1nnc([N-]C(=O)c2ccc(F)cc2F)s1 ZINC000007643110 170294884 /nfs/dbraw/zinc/29/48/84/170294884.db2.gz JWXKHHQJGVIATC-UHFFFAOYSA-N -1 3 297.330 3.267 50 0 CGAAHM O=C(CSc1ccncc1)Nc1cc(Cl)ccc1[O-] ZINC000008716860 170348849 /nfs/dbraw/zinc/34/88/49/170348849.db2.gz PVTNLQHPDZUHIY-UHFFFAOYSA-N -1 3 294.763 3.171 50 0 CGAAHM O=C([N-]c1nccs1)c1cc(-c2cccs2)on1 ZINC000021524147 171316392 /nfs/dbraw/zinc/31/63/92/171316392.db2.gz QCVPFRDWZSRFCI-UHFFFAOYSA-N -1 3 277.330 3.112 50 0 CGAAHM CCCCCc1nnc([N-]C(=O)c2ccncc2F)s1 ZINC000078061156 177320541 /nfs/dbraw/zinc/32/05/41/177320541.db2.gz VNMQXVPZKJKLAU-UHFFFAOYSA-N -1 3 294.355 3.057 50 0 CGAAHM O=C(Nc1cc(Cl)ccc1[O-])[C@H]1C[C@@H]1c1ccco1 ZINC000049400417 416472856 /nfs/dbraw/zinc/47/28/56/416472856.db2.gz UPRUAAKBILQTSR-UWVGGRQHSA-N -1 3 277.707 3.381 50 0 CGAAHM Cc1cc(C(=O)[N-]c2nc3ccc(C)cc3s2)on1 ZINC000008745563 278655254 /nfs/dbraw/zinc/65/52/54/278655254.db2.gz QXFRRFKWVNXIJL-UHFFFAOYSA-N -1 3 273.317 3.153 50 0 CGAAHM Cc1ccc(-c2nnc([N-]C(=O)c3ccco3)s2)cc1 ZINC000000069107 280733373 /nfs/dbraw/zinc/73/33/73/280733373.db2.gz SUTVBHQYFYVSNZ-UHFFFAOYSA-N -1 3 285.328 3.359 50 0 CGAAHM Cc1ccc(C)c2sc([N-]C(=O)c3ccno3)nc21 ZINC000010254077 280800386 /nfs/dbraw/zinc/80/03/86/280800386.db2.gz YFIWXLHYARSCEG-UHFFFAOYSA-N -1 3 273.317 3.153 50 0 CGAAHM Cc1ccc2[nH]cc(-c3ccc(-c4nnn[n-]4)cc3)c2c1 ZINC000067675682 281037754 /nfs/dbraw/zinc/03/77/54/281037754.db2.gz ZXSYYPSSWMNGPE-UHFFFAOYSA-N -1 3 275.315 3.323 50 0 CGAAHM Cc1ccc2[nH]cc(-c3ccc(-c4nn[n-]n4)cc3)c2c1 ZINC000067675682 281037755 /nfs/dbraw/zinc/03/77/55/281037755.db2.gz ZXSYYPSSWMNGPE-UHFFFAOYSA-N -1 3 275.315 3.323 50 0 CGAAHM COCc1ccccc1C(=O)Nc1ccc(Cl)cc1[O-] ZINC000097021306 185153966 /nfs/dbraw/zinc/15/39/66/185153966.db2.gz SWIXUDAYMLIMAX-UHFFFAOYSA-N -1 3 291.734 3.444 50 0 CGAAHM CC(C)=CC[C@@]1(C(=O)[O-])CCCN(Cc2cc(C)no2)C1 ZINC000091459246 180160758 /nfs/dbraw/zinc/16/07/58/180160758.db2.gz MYSVASAHBUINFV-INIZCTEOSA-N -1 3 292.379 3.006 50 0 CGAAHM CC(C)=CC[C@]1(C(=O)[O-])CCCN(Cc2cc(C)no2)C1 ZINC000091459249 180161126 /nfs/dbraw/zinc/16/11/26/180161126.db2.gz MYSVASAHBUINFV-MRXNPFEDSA-N -1 3 292.379 3.006 50 0 CGAAHM O=C(Nc1ccc(F)cc1F)C(=S)[N-]C1CCCCC1 ZINC000000172856 368309470 /nfs/dbraw/zinc/30/94/70/368309470.db2.gz MZXXSJDREOQWNJ-UHFFFAOYSA-N -1 3 298.358 3.153 50 0 CGAAHM CCC(C)(C)[N-]S(=O)(=O)c1ccc(Cl)c(Cl)c1 ZINC000002636417 368471267 /nfs/dbraw/zinc/47/12/67/368471267.db2.gz CHNSUFIOQAHNNI-UHFFFAOYSA-N -1 3 296.219 3.460 50 0 CGAAHM CS(=O)(=O)[N-]c1cc(Cl)c(Cl)cc1Cl ZINC000003311391 368501400 /nfs/dbraw/zinc/50/14/00/368501400.db2.gz JSGXYUZVHUVWGQ-UHFFFAOYSA-N -1 3 274.556 3.018 50 0 CGAAHM CCCc1cc(C(=O)Cc2ccccc2)c(O)cc1[O-] ZINC000004026415 368527796 /nfs/dbraw/zinc/52/77/96/368527796.db2.gz QMUZCRBLWYTGTK-UHFFFAOYSA-N -1 3 270.328 3.476 50 0 biogenic CGAAHM O=C([N-]c1nnc(Cc2cccs2)o1)c1cccs1 ZINC000011694629 368594427 /nfs/dbraw/zinc/59/44/27/368594427.db2.gz QGSJZKIVJOCLBF-UHFFFAOYSA-N -1 3 291.357 3.036 50 0 CGAAHM O=C(COc1ccccc1Cl)Nc1ccccc1[O-] ZINC000012583410 368621313 /nfs/dbraw/zinc/62/13/13/368621313.db2.gz MMBXKQYEGUJADQ-UHFFFAOYSA-N -1 3 277.707 3.063 50 0 CGAAHM O=C([N-]c1nccs1)c1cc(-c2ccccc2)on1 ZINC000016705508 368719825 /nfs/dbraw/zinc/71/98/25/368719825.db2.gz WUOZAUZQRFYFGV-UHFFFAOYSA-N -1 3 271.301 3.050 50 0 CGAAHM COc1cc([O-])c2c(=O)cc(-c3ccccc3)oc2c1 ZINC000018136415 368738547 /nfs/dbraw/zinc/73/85/47/368738547.db2.gz IRZVHDLBAYNPCT-UHFFFAOYSA-N -1 3 268.268 3.174 50 0 biogenic,in-vitro CGAAHM [O-]c1csc(Nc2cc(Cl)ccc2Cl)n1 ZINC000018217731 368741878 /nfs/dbraw/zinc/74/18/78/368741878.db2.gz LHANLZRXZZOVIX-UHFFFAOYSA-N -1 3 261.133 3.035 50 0 CGAAHM Cc1nc(NC(=O)c2c[n-]nc2-c2ccccc2)sc1C ZINC000029579799 368897175 /nfs/dbraw/zinc/89/71/75/368897175.db2.gz GQSVXSRXXVRBTP-UHFFFAOYSA-N -1 3 298.371 3.402 50 0 CGAAHM Cc1nc(NC(=O)c2cn[n-]c2-c2ccccc2)sc1C ZINC000029579799 368897178 /nfs/dbraw/zinc/89/71/78/368897178.db2.gz GQSVXSRXXVRBTP-UHFFFAOYSA-N -1 3 298.371 3.402 50 0 CGAAHM O=C([N-]c1nccs1)c1cc(-c2ccccc2)no1 ZINC000032922733 368952410 /nfs/dbraw/zinc/95/24/10/368952410.db2.gz CAMFOJCBJAUHTJ-UHFFFAOYSA-N -1 3 271.301 3.050 50 0 CGAAHM O=C(Nc1ccc([O-])cc1F)c1cc2ccccn2c1 ZINC000097237006 370236739 /nfs/dbraw/zinc/23/67/39/370236739.db2.gz UHRDSGFOHXJTEY-UHFFFAOYSA-N -1 3 270.263 3.036 50 0 CGAAHM C[C@H](C(=O)Nc1ccc([O-])cc1F)n1cnc2ccccc21 ZINC000097238404 370236814 /nfs/dbraw/zinc/23/68/14/370236814.db2.gz XFVGPUHRFDAYRX-SNVBAGLBSA-N -1 3 299.305 3.081 50 0 CGAAHM O=c1[n-]c(-c2ccc(Cl)cn2)nc2cc(F)c(F)cc12 ZINC000086963769 285399344 /nfs/dbraw/zinc/39/93/44/285399344.db2.gz FQIKZPMTSIOMFW-UHFFFAOYSA-N -1 3 293.660 3.329 50 0 CGAAHM CC(C)(C)c1cc([N-]C(=O)c2cc(C3CC3)on2)no1 ZINC000096426751 392253919 /nfs/dbraw/zinc/25/39/19/392253919.db2.gz HSLNDMWGUDBLBW-UHFFFAOYSA-N -1 3 275.308 3.090 50 0 CGAAHM CCCc1ccc(CN2CCCC[C@H]2CC(=O)[O-])o1 ZINC000097088579 392260342 /nfs/dbraw/zinc/26/03/42/392260342.db2.gz VMXCQNPIMSHKIS-LBPRGKRZSA-N -1 3 265.353 3.061 50 0 CGAAHM O=C(c1cccc([O-])c1)N1CCC2(Cc3ccccc3C2)C1 ZINC000328587148 392675529 /nfs/dbraw/zinc/67/55/29/392675529.db2.gz WEXBLVQXFJPUOD-UHFFFAOYSA-N -1 3 293.366 3.023 50 0 CGAAHM Cc1cccc(NC(=O)C(=S)[N-]C2CCCC2)c1C ZINC000004808321 170020633 /nfs/dbraw/zinc/02/06/33/170020633.db2.gz AEXMIJDCCXAVMH-UHFFFAOYSA-N -1 3 276.405 3.102 50 0 CGAAHM O=C(OC/C=C/c1ccccc1)c1ccc([O-])cc1 ZINC000005694237 170129772 /nfs/dbraw/zinc/12/97/72/170129772.db2.gz ABAMTWRWZMIEJZ-QPJJXVBHSA-N -1 3 254.285 3.262 50 0 CGAAHM CSc1ccc([N-]S(=O)(=O)c2ccc(F)cc2)cc1 ZINC000007745715 170300620 /nfs/dbraw/zinc/30/06/20/170300620.db2.gz GPTDURMODYHGKD-UHFFFAOYSA-N -1 3 297.376 3.348 50 0 CGAAHM Cc1ccc(NC(=O)c2cc3ccccc3oc2=O)c([O-])c1 ZINC000008378864 170334120 /nfs/dbraw/zinc/33/41/20/170334120.db2.gz QAFBYJXAAILSAT-UHFFFAOYSA-N -1 3 295.294 3.059 50 0 CGAAHM O=C(Nc1ccccc1[O-])[C@H]1C[C@H]1c1ccccc1F ZINC000009337079 170372697 /nfs/dbraw/zinc/37/26/97/170372697.db2.gz FTKFDOKQBDSHPW-RYUDHWBXSA-N -1 3 271.291 3.274 50 0 CGAAHM COc1ccc(C)cc1[C@H](C)NC(=O)c1ccccc1[O-] ZINC000021938838 171338136 /nfs/dbraw/zinc/33/81/36/171338136.db2.gz DVTACWYJKMOBAG-LBPRGKRZSA-N -1 3 285.343 3.200 50 0 CGAAHM CC[C@H](c1cccnc1)N(C)Cc1ccccc1C(=O)[O-] ZINC000067742312 288169171 /nfs/dbraw/zinc/16/91/71/288169171.db2.gz AEFWKOYVFDYMPX-MRXNPFEDSA-N -1 3 284.359 3.363 50 0 CGAAHM O=C1[N-]C(=O)C(=Cc2ccc(Cl)c(Cl)c2)S1 ZINC000017288297 280277877 /nfs/dbraw/zinc/27/78/77/280277877.db2.gz DKZRDZSTKOFPLQ-YWEYNIOJSA-N -1 3 274.128 3.317 50 0 CGAAHM O=C1[N-]C(=O)/C(=C\c2ccc(Cl)s2)c2ccccc21 ZINC000014180349 280278078 /nfs/dbraw/zinc/27/80/78/280278078.db2.gz XIRFXDNMCYZXCZ-XFFZJAGNSA-N -1 3 289.743 3.212 50 0 CGAAHM CCc1cc2c([n-]c([C@H]3CCCS3)nc2=O)s1 ZINC000083820469 567028327 /nfs/dbraw/zinc/02/83/27/567028327.db2.gz UXXYDXSWBUUFKS-SECBINFHSA-N -1 3 266.391 3.115 50 0 CGAAHM S=c1nc2ccccc2c(NCc2ccco2)[n-]1 ZINC000000425499 344855037 /nfs/dbraw/zinc/85/50/37/344855037.db2.gz PKWCNHNAUPPCBS-UHFFFAOYSA-N -1 3 257.318 3.497 50 0 CGAAHM Cc1nc2ccccn2c1-c1nnc([N-]c2ccccc2)o1 ZINC000006413289 344864581 /nfs/dbraw/zinc/86/45/81/344864581.db2.gz GCAIJADGPSAPHK-UHFFFAOYSA-N -1 3 291.314 3.436 50 0 CGAAHM Cc1noc(C)c1N(C)C(=O)c1cc(Cl)c(Cl)[n-]1 ZINC000075093506 345494931 /nfs/dbraw/zinc/49/49/31/345494931.db2.gz AOUGXZRHKRHDPI-UHFFFAOYSA-N -1 3 288.134 3.203 50 0 CGAAHM O=C(COc1ccccc1)Nc1cc(Cl)ccc1[O-] ZINC000000363162 368348773 /nfs/dbraw/zinc/34/87/73/368348773.db2.gz QKCKJPXZRDHVHK-UHFFFAOYSA-N -1 3 277.707 3.063 50 0 CGAAHM Cc1ccccc1O[C@H](C)C(=O)Nc1ccccc1[O-] ZINC000000364619 368349541 /nfs/dbraw/zinc/34/95/41/368349541.db2.gz YEOJTNIJEOBUAJ-GFCCVEGCSA-N -1 3 271.316 3.107 50 0 CGAAHM CCCc1cc(C(=O)Cc2nc(C)cs2)c(O)cc1[O-] ZINC000000407907 368359467 /nfs/dbraw/zinc/35/94/67/368359467.db2.gz FZHMSYGBWHGIEG-UHFFFAOYSA-N -1 3 291.372 3.241 50 0 CGAAHM Cc1cc(C)c(C(=O)COC(=O)c2ccc([O-])cc2)c(C)c1 ZINC000003343973 368503661 /nfs/dbraw/zinc/50/36/61/368503661.db2.gz BOZGONIWJGDPMH-UHFFFAOYSA-N -1 3 298.338 3.357 50 0 CGAAHM Cc1ccc(-c2csc([N-]C(=O)c3ccno3)n2)cc1 ZINC000004144714 368533562 /nfs/dbraw/zinc/53/35/62/368533562.db2.gz WDTUFJHIGJTNSD-UHFFFAOYSA-N -1 3 285.328 3.359 50 0 aggregator CGAAHM Cc1cccc([N-]S(=O)(=O)c2ccc(C)c(C)c2)c1 ZINC000003581237 368513968 /nfs/dbraw/zinc/51/39/68/368513968.db2.gz OPYPZMSYJYLBBV-UHFFFAOYSA-N -1 3 275.373 3.413 50 0 CGAAHM Cc1cc(C)n(-c2cc(Oc3ccccc3[O-])nc(C)n2)n1 ZINC000012407232 368611684 /nfs/dbraw/zinc/61/16/84/368611684.db2.gz WRVBOODRWROTEY-UHFFFAOYSA-N -1 3 296.330 3.085 50 0 CGAAHM CN(Cc1c(F)cccc1Cl)C(=O)c1ccccc1[O-] ZINC000012915075 368633635 /nfs/dbraw/zinc/63/36/35/368633635.db2.gz NMNHAEHBFHTHOB-UHFFFAOYSA-N -1 3 293.725 3.457 50 0 CGAAHM Cc1[nH]c(=S)[n-]c(=O)c1Cc1c(F)cccc1Cl ZINC000018060466 368737274 /nfs/dbraw/zinc/73/72/74/368737274.db2.gz DODSLSJOITXSBN-UHFFFAOYSA-N -1 3 284.743 3.124 50 0 CGAAHM CC(C)=C[C@@H]1[C@@H](C(=O)[N-]OCc2ccccc2)C1(C)C ZINC000025285299 368842922 /nfs/dbraw/zinc/84/29/22/368842922.db2.gz SWYAQDDDNTZQML-CABCVRRESA-N -1 3 273.376 3.473 50 0 CGAAHM O=C([O-])c1ccc([C@@H]2CCCN(Cc3ccncc3)C2)cc1 ZINC000095373281 370179254 /nfs/dbraw/zinc/17/92/54/370179254.db2.gz URJGMONRVLMXPA-QGZVFWFLSA-N -1 3 296.370 3.159 50 0 CGAAHM COc1cc(CNCc2cc(F)c([O-])c(F)c2)ccc1C ZINC000095408441 370183577 /nfs/dbraw/zinc/18/35/77/370183577.db2.gz HJOLIGQMGWPZLF-UHFFFAOYSA-N -1 3 293.313 3.277 50 0 CGAAHM O=C(NCCC[C@H]1CCCCO1)c1cc([O-])ccc1Cl ZINC000290714575 372042422 /nfs/dbraw/zinc/04/24/22/372042422.db2.gz MSTKTOVJPNZRCB-GFCCVEGCSA-N -1 3 297.782 3.125 50 0 CGAAHM Cc1cc(C(=O)N[C@H](C)c2ccc([O-])c(F)c2)cc(C)n1 ZINC000215285249 376146456 /nfs/dbraw/zinc/14/64/56/376146456.db2.gz ZITDLSDQWWFKCK-LLVKDONJSA-N -1 3 288.322 3.034 50 0 CGAAHM CC(C)c1noc([N-]C(=O)c2cc3ccccc3o2)n1 ZINC000096411647 256766990 /nfs/dbraw/zinc/76/69/90/256766990.db2.gz CDMZDFMUOVQWRT-UHFFFAOYSA-N -1 3 271.276 3.192 50 0 CGAAHM C[C@H](CCc1ccccc1)[N-]S(=O)(=O)c1cccs1 ZINC000005060188 170062155 /nfs/dbraw/zinc/06/21/55/170062155.db2.gz JXRNQNOXMBNKBD-GFCCVEGCSA-N -1 3 295.429 3.048 50 0 CGAAHM Cc1ccc(S(=O)(=O)[N-]c2ccc(F)cc2F)c(C)c1 ZINC000006725860 170232967 /nfs/dbraw/zinc/23/29/67/170232967.db2.gz HTWMZVPBXAKCQI-UHFFFAOYSA-N -1 3 297.326 3.382 50 0 CGAAHM CC(=O)Nc1cc(-c2csc(NC3CC3)n2)ccc1[O-] ZINC000008297371 170329569 /nfs/dbraw/zinc/32/95/69/170329569.db2.gz BYXMEFFYSCRVCY-UHFFFAOYSA-N -1 3 289.360 3.048 50 0 CGAAHM Cc1ccc(OCC(=O)Nc2ccc(C)cc2[O-])c(C)c1 ZINC000009691460 170384199 /nfs/dbraw/zinc/38/41/99/170384199.db2.gz LSRKXJLTRNPWSQ-UHFFFAOYSA-N -1 3 285.343 3.335 50 0 CGAAHM CCOC(=O)c1cnc(SCc2ccc(F)cc2)[n-]1 ZINC000035606156 172292691 /nfs/dbraw/zinc/29/26/91/172292691.db2.gz NOQWJMGCSSBOLT-UHFFFAOYSA-N -1 3 280.324 3.018 50 0 CGAAHM Cc1ccc2nc(-c3cc(N)ccc3[O-])oc2c1C ZINC000040541612 174322946 /nfs/dbraw/zinc/32/29/46/174322946.db2.gz AGIYPWDVRBVYPA-UHFFFAOYSA-N -1 3 254.289 3.399 50 0 CGAAHM Cc1cc(C(=O)[N-]c2nc3cc(F)c(F)cc3s2)on1 ZINC000058363691 280374448 /nfs/dbraw/zinc/37/44/48/280374448.db2.gz SXIWKMWUCOQQNP-UHFFFAOYSA-N -1 3 295.270 3.123 50 0 CGAAHM Cc1cc(C)c2oc(-c3ccco3)c([O-])c(=O)c2c1 ZINC000001788344 280412494 /nfs/dbraw/zinc/41/24/94/280412494.db2.gz RAGKINKWHKNNIW-UHFFFAOYSA-N -1 3 256.257 3.375 50 0 CGAAHM Cc1cc(C)c2c(=O)[n-]c(SCc3ccccc3)nc2n1 ZINC000017779104 230371983 /nfs/dbraw/zinc/37/19/83/230371983.db2.gz WZVOLRGGVHCJKA-UHFFFAOYSA-N -1 3 297.383 3.227 50 0 CGAAHM S=c1nc2ccccc2c(Nc2cccnc2)[n-]1 ZINC000000425520 344855026 /nfs/dbraw/zinc/85/50/26/344855026.db2.gz PAFVGBHZGOYYPN-UHFFFAOYSA-N -1 3 254.318 3.431 50 0 CGAAHM C[C@@H]1C[C@@H]([N-]S(=O)(=O)c2cccs2)CC(C)(C)C1 ZINC000000249508 368324677 /nfs/dbraw/zinc/32/46/77/368324677.db2.gz JILVXKZYSMHVED-GHMZBOCLSA-N -1 3 287.450 3.241 50 0 CGAAHM Cc1cc([N-]C(=O)c2cc(F)c(F)cc2Cl)no1 ZINC000000054433 368279266 /nfs/dbraw/zinc/27/92/66/368279266.db2.gz ZZSCWBQWLHDVTP-UHFFFAOYSA-N -1 3 272.638 3.167 50 0 CGAAHM COc1ccc(-c2cc(=O)oc3c(C)c([O-])ccc23)cc1 ZINC000000091048 368287329 /nfs/dbraw/zinc/28/73/29/368287329.db2.gz PRLPBOOVTNGOJN-UHFFFAOYSA-N -1 3 282.295 3.483 50 0 biogenic CGAAHM COc1ccc(S(=O)(=O)[N-]c2ccc(C)c(C)c2)cc1 ZINC000000102568 368291056 /nfs/dbraw/zinc/29/10/56/368291056.db2.gz UTYRQPFZVAGFJY-UHFFFAOYSA-N -1 3 291.372 3.113 50 0 CGAAHM Cc1ccc(S(=O)(=O)[N-]c2cc(C)ccc2C)cc1 ZINC000000130308 368297315 /nfs/dbraw/zinc/29/73/15/368297315.db2.gz OMMRROUCSIQTHV-UHFFFAOYSA-N -1 3 275.373 3.413 50 0 CGAAHM Cc1ccc(S(=O)(=O)[N-]c2ccc(F)cc2F)cc1 ZINC000000167545 368307505 /nfs/dbraw/zinc/30/75/05/368307505.db2.gz RYOBZNHFTXTAEN-UHFFFAOYSA-N -1 3 283.299 3.074 50 0 CGAAHM [O-]c1cc(O)ccc1-c1csc(-c2ccncc2)n1 ZINC000000177500 368310744 /nfs/dbraw/zinc/31/07/44/368310744.db2.gz DCRJDDBBJXANRT-UHFFFAOYSA-N -1 3 270.313 3.283 50 0 CGAAHM Cc1oc(CC(C)C)c(CN2CCCCC2)c1C(=O)[O-] ZINC000000269394 368329279 /nfs/dbraw/zinc/32/92/79/368329279.db2.gz QYABOXNIJNXKMM-UHFFFAOYSA-N -1 3 279.380 3.471 50 0 CGAAHM C[C@H]1CCCCN1C(=O)c1cc(-c2ccccc2[O-])on1 ZINC000003908542 368523005 /nfs/dbraw/zinc/52/30/05/368523005.db2.gz BLSROVLPXULTKS-NSHDSACASA-N -1 3 286.331 3.062 50 0 CGAAHM Cc1ccccc1-c1nc(-c2ccc([O-])cc2)no1 ZINC000004603061 368552981 /nfs/dbraw/zinc/55/29/81/368552981.db2.gz HSVXEEMZFOBQEB-UHFFFAOYSA-N -1 3 252.273 3.418 50 0 CGAAHM [O-]c1ccc(Br)c(OC(F)(F)F)c1 ZINC000012359284 368609363 /nfs/dbraw/zinc/60/93/63/368609363.db2.gz PGJZBAVEKVWHIO-UHFFFAOYSA-N -1 3 257.005 3.053 50 0 CGAAHM O=C(Cc1cccc2ccccc21)Nc1ncccc1[O-] ZINC000012552799 368619935 /nfs/dbraw/zinc/61/99/35/368619935.db2.gz NYVZLCOELQTMDQ-UHFFFAOYSA-N -1 3 278.311 3.122 50 0 CGAAHM COc1cccc(C(=O)N2CCC[C@@H]3CCCC[C@@H]32)c1[O-] ZINC000012914231 368633349 /nfs/dbraw/zinc/63/33/49/368633349.db2.gz PLVKLIVCKAWIOJ-JSGCOSHPSA-N -1 3 289.375 3.196 50 0 CGAAHM CC[C@H](C)[N-]S(=O)(=O)c1ccc(Cl)cc1Cl ZINC000032601821 368936569 /nfs/dbraw/zinc/93/65/69/368936569.db2.gz KLQMRIUQCZBFAZ-ZETCQYMHSA-N -1 3 282.192 3.070 50 0 CGAAHM O=C([O-])[C@@H](NCc1ccccc1)c1c[nH]c2ccccc21 ZINC000036047649 369007119 /nfs/dbraw/zinc/00/71/19/369007119.db2.gz BJDDLDRDCPAFEJ-INIZCTEOSA-N -1 3 280.327 3.083 50 0 biogenic CGAAHM O=C([O-])CCC1CCN(C/C=C/c2ccccc2)CC1 ZINC000050926019 369444448 /nfs/dbraw/zinc/44/44/48/369444448.db2.gz ANEAESZTMOVXHX-QPJJXVBHSA-N -1 3 273.376 3.277 50 0 CGAAHM O=c1[n-]n(C2CCCC2)c2c1[C@@H](c1ccccc1)CC(=O)N2 ZINC000072119207 369814144 /nfs/dbraw/zinc/81/41/44/369814144.db2.gz JDMJJMFJDNGPPQ-CYBMUJFWSA-N -1 3 297.358 3.178 50 0 CGAAHM Cc1cccc([O-])c1NC(=O)c1scnc1C1CC1 ZINC000097233706 370235215 /nfs/dbraw/zinc/23/52/15/370235215.db2.gz GOFKCJNLPWQNMR-UHFFFAOYSA-N -1 3 274.345 3.287 50 0 CGAAHM Cc1cc([O-])c(C(=O)c2ccc(Br)cc2)o1 ZINC000101364127 370289115 /nfs/dbraw/zinc/28/91/15/370289115.db2.gz JHRPEOQCKDVWLY-UHFFFAOYSA-N -1 3 281.105 3.287 50 0 CGAAHM O=C1CCCC2=Nc3nonc3[N-][C@H](c3cccc(O)c3)C12 ZINC000102735850 370309566 /nfs/dbraw/zinc/30/95/66/370309566.db2.gz FDDCYIUQRQJXPL-CYBMUJFWSA-N -1 3 298.302 3.011 50 0 CGAAHM Cc1cc(=O)[n-]c(N=NC(C)[C@H]2C[C@H]2c2ccccc2)n1 ZINC000254706405 377711171 /nfs/dbraw/zinc/71/11/71/377711171.db2.gz SPMAXQMIRYKTLC-KGLIPLIRSA-N -1 3 282.347 3.082 50 0 CGAAHM Cc1cc(Cl)cc(CN2CCCC[C@@H]2C(=O)[O-])c1 ZINC000263370337 542356517 /nfs/dbraw/zinc/35/65/17/542356517.db2.gz XVXKCYCBUILGIN-CYBMUJFWSA-N -1 3 267.756 3.088 50 0 CGAAHM O=C1[N-]C(=O)C(=Cc2cccc(Cl)c2Cl)S1 ZINC000001188875 296356551 /nfs/dbraw/zinc/35/65/51/296356551.db2.gz WXFJSGIVYLSHAV-QPJJXVBHSA-N -1 3 274.128 3.317 50 0 CGAAHM CCC(CC)c1nnc([N-]C(=O)c2ccco2)s1 ZINC000000617503 169675984 /nfs/dbraw/zinc/67/59/84/169675984.db2.gz ULQMNFNLWKDCRD-UHFFFAOYSA-N -1 3 265.338 3.287 50 0 CGAAHM Cc1ccc([O-])c(CN(Cc2ccccn2)CC(C)C)n1 ZINC000055154394 292164290 /nfs/dbraw/zinc/16/42/90/292164290.db2.gz JCSDQZUSBQGORW-UHFFFAOYSA-N -1 3 285.391 3.149 50 0 CGAAHM CC[C@H](C)Sc1nnc([N-]C(=O)c2ccco2)s1 ZINC000004731646 170007254 /nfs/dbraw/zinc/00/72/54/170007254.db2.gz NHLQKUVCUGONLD-ZETCQYMHSA-N -1 3 283.378 3.274 50 0 CGAAHM Cc1cccc(C)c1OCC(=O)Nc1ccccc1[O-] ZINC000005061607 170062604 /nfs/dbraw/zinc/06/26/04/170062604.db2.gz AJCDECIGISGXAR-UHFFFAOYSA-N -1 3 271.316 3.027 50 0 CGAAHM Cc1ccc(CNCc2c3ccccc3[nH]c2C(=O)[O-])cc1 ZINC000006805608 170245469 /nfs/dbraw/zinc/24/54/69/170245469.db2.gz LDOHQXSDAUHHLC-UHFFFAOYSA-N -1 3 294.354 3.464 50 0 CGAAHM O=C([N-]c1nccs1)c1ncc(-c2ccccc2)o1 ZINC000009321338 170371998 /nfs/dbraw/zinc/37/19/98/170371998.db2.gz JWANYIPCCHHQRP-UHFFFAOYSA-N -1 3 271.301 3.050 50 0 CGAAHM O=C([N-]c1cc(F)ccc1F)c1ncoc1-c1ccco1 ZINC000021642188 171317589 /nfs/dbraw/zinc/31/75/89/171317589.db2.gz WLDSUPQNCZWMMJ-UHFFFAOYSA-N -1 3 290.225 3.465 50 0 CGAAHM CCCn1c(=O)[n-]nc1SCc1cccc(Cl)c1 ZINC000022616693 171394306 /nfs/dbraw/zinc/39/43/06/171394306.db2.gz UAOOSTUKNHJYLC-UHFFFAOYSA-N -1 3 283.784 3.339 50 0 CGAAHM Cc1cc([N-]C(=O)c2csc(-c3cccs3)n2)no1 ZINC000040473769 174281755 /nfs/dbraw/zinc/28/17/55/174281755.db2.gz ULMYOQGRGLPTQR-UHFFFAOYSA-N -1 3 291.357 3.420 50 0 CGAAHM Cc1ccccc1CNC(=O)c1c[n-]nc1-c1cccs1 ZINC000072329476 176370219 /nfs/dbraw/zinc/37/02/19/176370219.db2.gz JPNJKQLPCGPIAV-UHFFFAOYSA-N -1 3 297.383 3.377 50 0 CGAAHM O=C(c1ccccc1[O-])N1CC2C[C@@H]3CC1C[C@H](C2)C3 ZINC000049457892 526808273 /nfs/dbraw/zinc/80/82/73/526808273.db2.gz QIUAXGHPTFLKPW-VTXSZYRJSA-N -1 3 271.360 3.043 50 0 CGAAHM Cc1ccc([O-])c(C(=O)NCCc2c[nH]c3ccccc23)c1 ZINC000013005952 566958454 /nfs/dbraw/zinc/95/84/54/566958454.db2.gz WACDKXCKGPLCRE-UHFFFAOYSA-N -1 3 294.354 3.154 50 0 CGAAHM CN(Cc1ccccc1C(=O)[O-])[C@@H](c1ccccn1)C1CC1 ZINC001506401192 937989533 /nfs/dbraw/zinc/98/95/33/937989533.db2.gz YQQGCXBLUBWXKW-QGZVFWFLSA-N -1 3 296.370 3.363 50 0 CGAAHM O=C(Nc1ccc(F)cc1)C(=S)[N-]C1CCCCC1 ZINC000000172892 368309676 /nfs/dbraw/zinc/30/96/76/368309676.db2.gz FZADEDZQWPQTGN-UHFFFAOYSA-N -1 3 280.368 3.014 50 0 CGAAHM [O-]c1cc(Cc2ccccc2)cnc1CN1CCCCC1 ZINC000000186208 368312053 /nfs/dbraw/zinc/31/20/53/368312053.db2.gz LWCZNOISFRHDQU-UHFFFAOYSA-N -1 3 282.387 3.364 50 0 CGAAHM CCC[C@@H](C)[N-]S(=O)(=O)c1cc(Cl)ccc1Cl ZINC000000288087 368333459 /nfs/dbraw/zinc/33/34/59/368333459.db2.gz FNNCKHVVXXHKKR-MRVPVSSYSA-N -1 3 296.219 3.460 50 0 CGAAHM COC(=O)/C(=C/c1ccc(OC)cc1)c1ccc([O-])cc1 ZINC000000330179 368341993 /nfs/dbraw/zinc/34/19/93/368341993.db2.gz AKGYUNYLTYBMBE-LFIBNONCSA-N -1 3 284.311 3.114 50 0 CGAAHM O=C([O-])[C@@H](NCc1ccc(Cl)cc1)c1ccccc1 ZINC000000390848 368354960 /nfs/dbraw/zinc/35/49/60/368354960.db2.gz XDAZZJZQPKVWHH-AWEZNQCLSA-N -1 3 275.735 3.256 50 0 CGAAHM O=S(=O)(Cc1ccccc1Cl)[N-]c1ccccc1F ZINC000001446082 368414451 /nfs/dbraw/zinc/41/44/51/368414451.db2.gz YGSUZFLMGZUPGN-UHFFFAOYSA-N -1 3 299.754 3.421 50 0 CGAAHM Cc1c([O-])ccc2c(CN3CCC(C)CC3)cc(=O)oc12 ZINC000004340536 368542902 /nfs/dbraw/zinc/54/29/02/368542902.db2.gz CUKMHXBEGRCNED-UHFFFAOYSA-N -1 3 287.359 3.039 50 0 biogenic CGAAHM CN(Cc1ccccc1)Cc1cccc(C(=O)[O-])c1 ZINC000011894980 368598246 /nfs/dbraw/zinc/59/82/46/368598246.db2.gz NTUVCAZLMPARBK-UHFFFAOYSA-N -1 3 255.317 3.017 50 0 CGAAHM C[C@H](CCc1ccccc1)NC(=O)c1ccccc1[O-] ZINC000012401790 368612138 /nfs/dbraw/zinc/61/21/38/368612138.db2.gz QNUURRLNYVBKIY-CYBMUJFWSA-N -1 3 269.344 3.143 50 0 CGAAHM COc1ccc(-c2nnc(-c3ccccc3[O-])o2)cc1 ZINC000013120052 368643779 /nfs/dbraw/zinc/64/37/79/368643779.db2.gz NOZPDMPDJUURTF-UHFFFAOYSA-N -1 3 268.272 3.118 50 0 biogenic CGAAHM O=C([N-]c1nnc(CC2CCCC2)s1)c1ccco1 ZINC000016604278 368717430 /nfs/dbraw/zinc/71/74/30/368717430.db2.gz CPGILBYKKPULNZ-UHFFFAOYSA-N -1 3 277.349 3.116 50 0 CGAAHM O=C([N-]c1nc(-c2ccccc2)ns1)c1ccco1 ZINC000027988823 368879145 /nfs/dbraw/zinc/87/91/45/368879145.db2.gz LYANYEXCBXNPRX-UHFFFAOYSA-N -1 3 271.301 3.050 50 0 CGAAHM O=C(Nc1ccc(F)cc1F)c1cc(-c2ccco2)[n-]n1 ZINC000028272651 368885314 /nfs/dbraw/zinc/88/53/14/368885314.db2.gz GYIRKFCPOARXSR-UHFFFAOYSA-N -1 3 289.241 3.200 50 0 CGAAHM O=C(Nc1ccc(F)cc1F)c1cc(-c2ccco2)n[n-]1 ZINC000028272651 368885319 /nfs/dbraw/zinc/88/53/19/368885319.db2.gz GYIRKFCPOARXSR-UHFFFAOYSA-N -1 3 289.241 3.200 50 0 CGAAHM Cc1cc(C)c(S(=O)(=O)[N-]c2ccccc2)cc1C ZINC000028463427 368886601 /nfs/dbraw/zinc/88/66/01/368886601.db2.gz PXUUCLLQTJTLAS-UHFFFAOYSA-N -1 3 275.373 3.413 50 0 CGAAHM O=C1[N-]c2cc(SCc3ccccc3)ccc2C1=O ZINC000032628453 368939649 /nfs/dbraw/zinc/93/96/49/368939649.db2.gz SGZOWXNTVRZUQE-UHFFFAOYSA-N -1 3 269.325 3.114 50 0 CGAAHM Cc1cc([N-]C(=O)c2csc(Cc3ccccc3)n2)no1 ZINC000036394838 369021247 /nfs/dbraw/zinc/02/12/47/369021247.db2.gz HLKIKMNXABRPCF-UHFFFAOYSA-N -1 3 299.355 3.283 50 0 CGAAHM Cc1cc(S(=O)(=O)[N-]c2ccc(F)cc2)ccc1F ZINC000041091299 369172662 /nfs/dbraw/zinc/17/26/62/369172662.db2.gz XXSUOAAOCSAEPZ-UHFFFAOYSA-N -1 3 283.299 3.074 50 0 CGAAHM O=C(Nc1ncccc1[O-])c1c[nH]c2cc(Cl)ccc12 ZINC000064354134 369653013 /nfs/dbraw/zinc/65/30/13/369653013.db2.gz KHLXYHBHSZFXSF-UHFFFAOYSA-N -1 3 287.706 3.174 50 0 CGAAHM CCCC[C@H]1CCCN1C(=O)c1ccc([O-])c(OC)c1 ZINC000067758101 369727009 /nfs/dbraw/zinc/72/70/09/369727009.db2.gz BMHQESDYJIVALY-ZDUSSCGKSA-N -1 3 277.364 3.196 50 0 CGAAHM Cc1cccc([O-])c1NC(=O)c1cc(-c2ccncc2)on1 ZINC000097048552 370218924 /nfs/dbraw/zinc/21/89/24/370218924.db2.gz WBRLPDVPYDKDJG-UHFFFAOYSA-N -1 3 295.298 3.003 50 0 CGAAHM O=C1CCCC2=Nc3nonc3[N-][C@@H](c3ccccc3)C12 ZINC000102735192 370309536 /nfs/dbraw/zinc/30/95/36/370309536.db2.gz IWEAUTFMAANKQE-ZDUSSCGKSA-N -1 3 282.303 3.305 50 0 CGAAHM CO[C@H](C(=O)N1CCCc2cccc([O-])c21)c1ccccc1 ZINC000170873061 372675037 /nfs/dbraw/zinc/67/50/37/372675037.db2.gz UATZGIBIPBEEEG-KRWDZBQOSA-N -1 3 297.354 3.059 50 0 CGAAHM CCOC(=O)CCc1csc(-c2ccccc2[O-])n1 ZINC000259779704 377806289 /nfs/dbraw/zinc/80/62/89/377806289.db2.gz MYERNCQCNHQAMK-UHFFFAOYSA-N -1 3 277.345 3.011 50 0 CGAAHM Cc1cc(Cl)cc(CN2CCCC[C@H]2C(=O)[O-])c1 ZINC000263370338 542356488 /nfs/dbraw/zinc/35/64/88/542356488.db2.gz XVXKCYCBUILGIN-ZDUSSCGKSA-N -1 3 267.756 3.088 50 0 CGAAHM O=c1c2c3cccc([O-])c3sc2nc2n1CCCCC2 ZINC000000365807 296528658 /nfs/dbraw/zinc/52/86/58/296528658.db2.gz ROGKCGCLJPZITK-UHFFFAOYSA-N -1 3 286.356 3.043 50 0 CGAAHM O=C(Nc1ccccc1[O-])C1(c2ccccc2)CC1 ZINC000071814463 165068742 /nfs/dbraw/zinc/06/87/42/165068742.db2.gz YDZVYMIAXZCPGB-UHFFFAOYSA-N -1 3 253.301 3.063 50 0 CGAAHM COC(=O)/C(=C\c1ccc([O-])cc1)c1ccccc1 ZINC000005037756 170059243 /nfs/dbraw/zinc/05/92/43/170059243.db2.gz CYAMNTKETJKLCI-PTNGSMBKSA-N -1 3 254.285 3.106 50 0 CGAAHM COc1ccc(-c2cnoc2-c2ccc(O)cc2[O-])cc1 ZINC000005388903 170093932 /nfs/dbraw/zinc/09/39/32/170093932.db2.gz TWEPHLVGHWHKKF-UHFFFAOYSA-N -1 3 283.283 3.428 50 0 CGAAHM CCC[C@H](C)[N-]S(=O)(=O)c1ccc(Cl)c(Cl)c1 ZINC000007779383 170301792 /nfs/dbraw/zinc/30/17/92/170301792.db2.gz NZLKFZJVGGWJED-QMMMGPOBSA-N -1 3 296.219 3.460 50 0 CGAAHM O=C(CSCc1cccs1)Nc1ccccc1[O-] ZINC000008980707 170360361 /nfs/dbraw/zinc/36/03/61/170360361.db2.gz GMGYPWKRJXSQKX-UHFFFAOYSA-N -1 3 279.386 3.326 50 0 CGAAHM O=C(CCc1c[nH]c2ccccc12)Nc1ccccc1[O-] ZINC000009377631 170375280 /nfs/dbraw/zinc/37/52/80/170375280.db2.gz PNWHQXZTEQCLOX-UHFFFAOYSA-N -1 3 280.327 3.445 50 0 CGAAHM COc1ccc(C)cc1[C@@H](C)NC(=O)c1ccccc1[O-] ZINC000021938834 171338047 /nfs/dbraw/zinc/33/80/47/171338047.db2.gz DVTACWYJKMOBAG-GFCCVEGCSA-N -1 3 285.343 3.200 50 0 CGAAHM O=C(Nc1ncccc1[O-])c1ccc(-c2ccccc2F)o1 ZINC000039975855 174180204 /nfs/dbraw/zinc/18/02/04/174180204.db2.gz QSBMHVUMLZGZHM-UHFFFAOYSA-N -1 3 298.273 3.439 50 0 CGAAHM Cc1cc(Cl)cc(NC(=O)c2ccco2)c1[O-] ZINC000071909940 260274656 /nfs/dbraw/zinc/27/46/56/260274656.db2.gz QFGLOCBDDNIOGV-UHFFFAOYSA-N -1 3 251.669 3.199 50 0 CGAAHM O=C1N(c2ccccc2)c2ccccc2[C@]1([O-])C(F)(F)F ZINC000003190435 280276833 /nfs/dbraw/zinc/27/68/33/280276833.db2.gz LPMSDVVUOUVOMW-CQSZACIVSA-N -1 3 293.244 3.115 50 0 CGAAHM Cc1ccc(S(=O)(=O)[N-]c2c(C)cccc2C)cc1 ZINC000000362602 280932637 /nfs/dbraw/zinc/93/26/37/280932637.db2.gz SEYRJIDJWCOIBS-UHFFFAOYSA-N -1 3 275.373 3.413 50 0 CGAAHM Cc1ccccc1CC(=O)c1ccc([O-])c(C)c1O ZINC000000239700 368321740 /nfs/dbraw/zinc/32/17/40/368321740.db2.gz KWMBRYDKQLGWFA-UHFFFAOYSA-N -1 3 256.301 3.140 50 0 biogenic CGAAHM COc1ccc(OC)c(C(=O)c2coc3ccc([O-])cc23)c1 ZINC000000036645 368274805 /nfs/dbraw/zinc/27/48/05/368274805.db2.gz ZZXSSXYHBWCWGF-UHFFFAOYSA-N -1 3 298.294 3.387 50 0 CGAAHM COc1cccc(-c2nnc(-c3ccccc3[O-])o2)c1 ZINC000000093929 368286518 /nfs/dbraw/zinc/28/65/18/368286518.db2.gz OAIKPLCTHZYOSD-UHFFFAOYSA-N -1 3 268.272 3.118 50 0 CGAAHM Cc1ccc(S(=O)(=O)[N-]c2ccc(C)cc2C)cc1 ZINC000000130305 368297112 /nfs/dbraw/zinc/29/71/12/368297112.db2.gz UNYHHKHLLANCKH-UHFFFAOYSA-N -1 3 275.373 3.413 50 0 CGAAHM O=C(CCCc1ccccc1)Nc1ccccc1[O-] ZINC000000367768 368350217 /nfs/dbraw/zinc/35/02/17/368350217.db2.gz FIQNTNKFSMSVNT-UHFFFAOYSA-N -1 3 255.317 3.354 50 0 CGAAHM CCOc1ccc(S(=O)(=O)[N-]c2ccc(F)cc2)cc1 ZINC000000382632 368352912 /nfs/dbraw/zinc/35/29/12/368352912.db2.gz YDUHEKFYGCJPTI-UHFFFAOYSA-N -1 3 295.335 3.025 50 0 CGAAHM CC(C)CC[N-]S(=O)(=O)c1ccccc1C(F)(F)F ZINC000002634440 368471399 /nfs/dbraw/zinc/47/13/99/368471399.db2.gz MCXODVKCWFOULW-UHFFFAOYSA-N -1 3 295.326 3.030 50 0 CGAAHM S=c1nc2ccccc2c(NCc2ccccn2)[n-]1 ZINC000010274420 368578162 /nfs/dbraw/zinc/57/81/62/368578162.db2.gz YZJHRKNESMNBPI-UHFFFAOYSA-N -1 3 268.345 3.299 50 0 CGAAHM Cc1cc(C)c(S(=O)(=O)[N-]c2cccc(O)c2)c(C)c1 ZINC000006508196 368567539 /nfs/dbraw/zinc/56/75/39/368567539.db2.gz XBTKPLUUECVHIJ-UHFFFAOYSA-N -1 3 291.372 3.118 50 0 CGAAHM c1coc(-c2cc(-c3nc(-c4cccs4)no3)[n-]n2)c1 ZINC000012415132 368613518 /nfs/dbraw/zinc/61/35/18/368613518.db2.gz VQSWUIXEYJLNPU-UHFFFAOYSA-N -1 3 284.300 3.448 50 0 CGAAHM c1coc(-c2cc(-c3nc(-c4cccs4)no3)n[n-]2)c1 ZINC000012415132 368613524 /nfs/dbraw/zinc/61/35/24/368613524.db2.gz VQSWUIXEYJLNPU-UHFFFAOYSA-N -1 3 284.300 3.448 50 0 CGAAHM COc1cccc(C(=O)N2CCC[C@H]3CCCC[C@H]32)c1[O-] ZINC000012914244 368632715 /nfs/dbraw/zinc/63/27/15/368632715.db2.gz PLVKLIVCKAWIOJ-TZMCWYRMSA-N -1 3 289.375 3.196 50 0 CGAAHM [O-]c1ccccc1C1=Nc2ncnn2[C@H](c2ccccc2)C1 ZINC000013127821 368643547 /nfs/dbraw/zinc/64/35/47/368643547.db2.gz RDIGCZDUBYYNDX-HNNXBMFYSA-N -1 3 290.326 3.098 50 0 CGAAHM O=C(NC1CCCCC1)c1cc(-c2ccccc2[O-])on1 ZINC000015935592 368704275 /nfs/dbraw/zinc/70/42/75/368704275.db2.gz VVGWSNCPLCBNCY-UHFFFAOYSA-N -1 3 286.331 3.110 50 0 CGAAHM O=S(=O)(Cc1cccc(Cl)c1)[N-]c1cccc(F)c1 ZINC000016579605 368715851 /nfs/dbraw/zinc/71/58/51/368715851.db2.gz RQBGCBPHRPJREX-UHFFFAOYSA-N -1 3 299.754 3.421 50 0 CGAAHM [O-]c1cccn2cc(-c3ccc(Br)cc3)nc12 ZINC000020030687 368793831 /nfs/dbraw/zinc/79/38/31/368793831.db2.gz BLMRETSELIEYLH-UHFFFAOYSA-N -1 3 289.132 3.469 50 0 CGAAHM Cc1cccc(NC(=O)c2cc(C(F)(F)F)n[n-]2)c1C ZINC000028304671 368885235 /nfs/dbraw/zinc/88/52/35/368885235.db2.gz VFJWVDXDKFZIOS-UHFFFAOYSA-N -1 3 283.253 3.298 50 0 CGAAHM Cc1cccc(NC(=O)c2cc(C(F)(F)F)[n-]n2)c1C ZINC000028304671 368885237 /nfs/dbraw/zinc/88/52/37/368885237.db2.gz VFJWVDXDKFZIOS-UHFFFAOYSA-N -1 3 283.253 3.298 50 0 CGAAHM O=C([N-]c1cc(F)ccc1F)c1cc(C2CC2)on1 ZINC000064555203 369657243 /nfs/dbraw/zinc/65/72/43/369657243.db2.gz DTVPLGYOZBUCBA-UHFFFAOYSA-N -1 3 264.231 3.083 50 0 CGAAHM O=C([O-])CC[C@@H]1CCCCN1Cc1ccc(Cl)o1 ZINC000097259204 370236289 /nfs/dbraw/zinc/23/62/89/370236289.db2.gz MYMJYZSBPTVLFB-JTQLQIEISA-N -1 3 271.744 3.152 50 0 CGAAHM O=C(c1ccccc1[O-])N1CCC(Oc2ccccc2)CC1 ZINC000055763031 541881416 /nfs/dbraw/zinc/88/14/16/541881416.db2.gz UGBZXZKTRVUIMV-UHFFFAOYSA-N -1 3 297.354 3.076 50 0 CGAAHM CC(C)(C)c1ccc(NC(=O)[C@@H]2CCCOC2)c([O-])c1 ZINC000252499385 377633361 /nfs/dbraw/zinc/63/33/61/377633361.db2.gz RZUUFEQKQGUNPO-LLVKDONJSA-N -1 3 277.364 3.055 50 0 CGAAHM O=C(c1cccc([O-])c1)N1CC[C@@H](c2ccc(F)cc2)C1 ZINC000334853809 207189786 /nfs/dbraw/zinc/18/97/86/207189786.db2.gz XFDROJYSMSSPQK-CQSZACIVSA-N -1 3 285.318 3.161 50 0 CGAAHM O=C1[N-]C(=O)C(=Cc2ccccc2C(F)(F)F)S1 ZINC000012577533 296356450 /nfs/dbraw/zinc/35/64/50/296356450.db2.gz YXDYUYLHVUQYKV-YVMONPNESA-N -1 3 273.235 3.029 50 0 CGAAHM CC1=Nc2c(c(=O)[n-]n2C2CCOCC2)[C@@H](C(C)C)S1 ZINC000095480683 392244471 /nfs/dbraw/zinc/24/44/71/392244471.db2.gz CPZXUJUWDFSQJV-GFCCVEGCSA-N -1 3 295.408 3.434 50 0 CGAAHM O=S(=O)(/C=C\c1ccccc1)[N-]c1ccccc1F ZINC000096305116 392248151 /nfs/dbraw/zinc/24/81/51/392248151.db2.gz MBTMUXFUZOVSBU-KHPPLWFESA-N -1 3 277.320 3.238 50 0 CGAAHM Cc1cc(=O)[n-]c(-c2cccc(NC(=O)CC(C)(C)C)c2)n1 ZINC000047318118 397631506 /nfs/dbraw/zinc/63/15/06/397631506.db2.gz LXNRVQUPKLFADF-UHFFFAOYSA-N -1 3 299.374 3.120 50 0 CGAAHM Cc1cccc(OCc2n[n-]c(=S)n2-c2ccccc2)c1 ZINC000005687815 170129521 /nfs/dbraw/zinc/12/95/21/170129521.db2.gz XKRZKPKIARXFOM-UHFFFAOYSA-N -1 3 297.383 3.443 50 0 CGAAHM COc1ccc(-c2coc3cc(OC)cc([O-])c3c2=O)cc1 ZINC000006018481 170168482 /nfs/dbraw/zinc/16/84/82/170168482.db2.gz DQNLRFRBAWCJHQ-UHFFFAOYSA-N -1 3 298.294 3.183 50 0 biogenic,in-vitro CGAAHM COCc1n[n-]c(=S)n1-c1cc(Cl)cc(Cl)c1 ZINC000006397564 170198099 /nfs/dbraw/zinc/19/80/99/170198099.db2.gz RVOBSPIDBPFPHA-UHFFFAOYSA-N -1 3 290.175 3.009 50 0 CGAAHM O=C(Cc1ccccc1Cl)Nc1ccccc1[O-] ZINC000008190054 170323452 /nfs/dbraw/zinc/32/34/52/170323452.db2.gz UCXCYWNJCIAJDA-UHFFFAOYSA-N -1 3 261.708 3.227 50 0 CGAAHM [O-]c1ccc(OC(F)(F)F)cc1Br ZINC000008700949 170346746 /nfs/dbraw/zinc/34/67/46/170346746.db2.gz YHSCBQZMCFSTGL-UHFFFAOYSA-N -1 3 257.005 3.053 50 0 CGAAHM O=c1cc(-c2ccccc2)nc(NCCc2ccccc2)[n-]1 ZINC000008844059 170356869 /nfs/dbraw/zinc/35/68/69/170356869.db2.gz IWRABOLOSCJNBE-UHFFFAOYSA-N -1 3 291.354 3.092 50 0 CGAAHM Cc1ccc(Cc2nnc([N-]C(=O)c3ccco3)o2)c(C)c1 ZINC000008922340 170359163 /nfs/dbraw/zinc/35/91/63/170359163.db2.gz DKGDVVWVMFYCHY-UHFFFAOYSA-N -1 3 297.314 3.123 50 0 CGAAHM Cc1[nH]nc(-c2ccc(O)cc2[O-])c1-c1ccccc1 ZINC000008995996 170360888 /nfs/dbraw/zinc/36/08/88/170360888.db2.gz IWLRJFQHIOQVEP-UHFFFAOYSA-N -1 3 266.300 3.463 50 0 CGAAHM Cc1cc([N-]C(=O)c2csc(-c3ccccc3)n2)no1 ZINC000009495739 170378860 /nfs/dbraw/zinc/37/88/60/170378860.db2.gz IGTQUVTXCLGUQZ-UHFFFAOYSA-N -1 3 285.328 3.359 50 0 CGAAHM CCOc1ccc(CC(=O)Nc2ccc(C)cc2[O-])cc1 ZINC000009513926 170380057 /nfs/dbraw/zinc/38/00/57/170380057.db2.gz YZPUBHOULUQNAU-UHFFFAOYSA-N -1 3 285.343 3.281 50 0 CGAAHM Cc1ccc(S(=O)(=O)[N-]c2c(F)cccc2F)s1 ZINC000010109329 170397464 /nfs/dbraw/zinc/39/74/64/170397464.db2.gz QAVDHVBCJURSJV-UHFFFAOYSA-N -1 3 289.328 3.136 50 0 CGAAHM Cc1ccc(N)cc1S(=O)(=O)[N-]c1ccccc1Cl ZINC000003885347 260013431 /nfs/dbraw/zinc/01/34/31/260013431.db2.gz AEAWXZIRGYEFSN-UHFFFAOYSA-N -1 3 296.779 3.031 50 0 CGAAHM O=C([N-]c1nnc(-c2ccc(Cl)cc2)o1)c1ccco1 ZINC000004276140 280067031 /nfs/dbraw/zinc/06/70/31/280067031.db2.gz APSSUHDVTYQXDI-UHFFFAOYSA-N -1 3 289.678 3.235 50 0 CGAAHM C[C@@H](c1cc(Cl)ccc1Cl)n1[n-]ccc1=N ZINC000102398652 534043319 /nfs/dbraw/zinc/04/33/19/534043319.db2.gz RLMDDMDSPPJLEO-ZETCQYMHSA-N -1 3 256.136 3.212 50 0 CGAAHM c1csc(C[N-]c2nnc([C@H]3Cc4ccccc4O3)o2)c1 ZINC000095990050 185057230 /nfs/dbraw/zinc/05/72/30/185057230.db2.gz YZQCOBPIAQAQLV-CYBMUJFWSA-N -1 3 299.355 3.419 50 0 CGAAHM CCCOc1ccc(Cl)cc1NC(=O)[N-]OCC ZINC000095996502 185061344 /nfs/dbraw/zinc/06/13/44/185061344.db2.gz CHMALVHRSPCERP-UHFFFAOYSA-N -1 3 272.732 3.202 50 0 CGAAHM Cc1nnc([N-][C@H](c2ccncc2)c2ccc(F)cc2)o1 ZINC000091713492 180230893 /nfs/dbraw/zinc/23/08/93/180230893.db2.gz HQUUXIUZPJKXLF-AWEZNQCLSA-N -1 3 284.294 3.114 50 0 CGAAHM O=C([N-]c1nc(=O)c2ccccc2s1)Nc1ccccc1 ZINC000018285813 295953196 /nfs/dbraw/zinc/95/31/96/295953196.db2.gz XCMJANXGDOQEAB-UHFFFAOYSA-N -1 3 297.339 3.301 50 0 CGAAHM COc1ccc(-c2noc(/C=C\c3cncc([O-])c3)n2)cc1 ZINC000222259762 189730263 /nfs/dbraw/zinc/73/02/63/189730263.db2.gz BPSWYWQOICSQII-UQCOIBPSSA-N -1 3 295.298 3.016 50 0 CGAAHM O=C(Nc1cc(Cl)ccc1[O-])c1ccccc1F ZINC000000353668 368345809 /nfs/dbraw/zinc/34/58/09/368345809.db2.gz UIHRLPQOXLQJNP-UHFFFAOYSA-N -1 3 265.671 3.437 50 0 CGAAHM Cc1ccccc1S(=O)(=O)[N-]c1ccccc1Cl ZINC000000383709 368354426 /nfs/dbraw/zinc/35/44/26/368354426.db2.gz REVXORNSNYATFV-UHFFFAOYSA-N -1 3 281.764 3.449 50 0 CGAAHM Cc1c([O-])ccc(C(=O)Cc2nc3ccccc3s2)c1O ZINC000000544192 368385412 /nfs/dbraw/zinc/38/54/12/368385412.db2.gz PVVJYGDMKPYKEJ-UHFFFAOYSA-N -1 3 299.351 3.441 50 0 CGAAHM O=C([O-])CCN(Cc1ccccc1)Cc1ccccc1 ZINC000001639967 368426350 /nfs/dbraw/zinc/42/63/50/368426350.db2.gz FJPCUHVZSZCDJC-UHFFFAOYSA-N -1 3 269.344 3.164 50 0 CGAAHM Cc1ccc(NC(=O)c2ccc(N)cc2Cl)c([O-])c1 ZINC000004105274 368531519 /nfs/dbraw/zinc/53/15/19/368531519.db2.gz VYPPFRVAYMICSC-UHFFFAOYSA-N -1 3 276.723 3.189 50 0 CGAAHM Cc1c(C(=O)Nc2ccc(C)cc2[O-])[nH]c2c1C(=O)CCC2 ZINC000015480264 368695859 /nfs/dbraw/zinc/69/58/59/368695859.db2.gz HIZXIPBWVJHUGF-UHFFFAOYSA-N -1 3 298.342 3.108 50 0 CGAAHM Cc1c(Cl)cccc1[N-]S(=O)(=O)c1ccc(N)cc1 ZINC000019386391 368749849 /nfs/dbraw/zinc/74/98/49/368749849.db2.gz JJFFNHYTGGKGMP-UHFFFAOYSA-N -1 3 296.779 3.031 50 0 CGAAHM CC(C)=C[C@H]1[C@@H](C(=O)[N-]OCc2ccccc2)C1(C)C ZINC000025285304 368843747 /nfs/dbraw/zinc/84/37/47/368843747.db2.gz SWYAQDDDNTZQML-GJZGRUSLSA-N -1 3 273.376 3.473 50 0 CGAAHM CC(C)=C[C@H]1[C@H](C(=O)[N-]OCc2ccccc2)C1(C)C ZINC000025285312 368842905 /nfs/dbraw/zinc/84/29/05/368842905.db2.gz SWYAQDDDNTZQML-LSDHHAIUSA-N -1 3 273.376 3.473 50 0 CGAAHM COc1ccccc1[N-]S(=O)(=O)/C=C\c1ccccc1 ZINC000032146456 368927782 /nfs/dbraw/zinc/92/77/82/368927782.db2.gz ZMHKALCGSUOKEO-QXMHVHEDSA-N -1 3 289.356 3.108 50 0 CGAAHM COc1ccc(NC([O-])=NOCc2ccccc2)cc1F ZINC000057755464 369547312 /nfs/dbraw/zinc/54/73/12/369547312.db2.gz HTQCUFZFLKPBFJ-UHFFFAOYSA-N -1 3 290.294 3.088 50 0 CGAAHM COc1ccc(NC(=O)[N-]OCc2ccccc2)cc1F ZINC000057755464 369547317 /nfs/dbraw/zinc/54/73/17/369547317.db2.gz HTQCUFZFLKPBFJ-UHFFFAOYSA-N -1 3 290.294 3.088 50 0 CGAAHM Cc1ccc(NC(=O)/C=C\c2ccc(F)cc2)c([O-])c1 ZINC000087954888 370029727 /nfs/dbraw/zinc/02/97/27/370029727.db2.gz ICEGGTBKTZJRNZ-UITAMQMPSA-N -1 3 271.291 3.492 50 0 CGAAHM Cc1oncc1-c1csc(-c2ccccc2[O-])n1 ZINC000225411539 376307740 /nfs/dbraw/zinc/30/77/40/376307740.db2.gz HAHWOXLWWCWAJA-UHFFFAOYSA-N -1 3 258.302 3.479 50 0 CGAAHM [O-]c1ccc(CN2CCc3cc(F)ccc3C2)cc1F ZINC000253432098 377693046 /nfs/dbraw/zinc/69/30/46/377693046.db2.gz VUSPPPCZIMVPTI-UHFFFAOYSA-N -1 3 275.298 3.229 50 0 CGAAHM O=S(=O)(Cc1ccccc1Cl)[N-]c1cccc(F)c1 ZINC000004814453 170022161 /nfs/dbraw/zinc/02/21/61/170022161.db2.gz ZOGZLUYDHRCGGB-UHFFFAOYSA-N -1 3 299.754 3.421 50 0 CGAAHM Cc1nc(C)c(C(=O)[N-]c2nnc(CC(C)C)s2)s1 ZINC000007996286 170312942 /nfs/dbraw/zinc/31/29/42/170312942.db2.gz GPJJVHOIOJHXHD-UHFFFAOYSA-N -1 3 296.421 3.062 50 0 CGAAHM CC1(C)CCc2cc3c4c(/c(=N\[O-])oc3cc2O1)CCC4 ZINC000009305179 278285457 /nfs/dbraw/zinc/28/54/57/278285457.db2.gz QUUHPKLOEUVCNH-FBMGVBCBSA-N -1 3 285.343 3.315 50 0 CGAAHM 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[O-]c1ccccc1Oc1c(F)c(F)nc(F)c1F ZINC000000552781 368386548 /nfs/dbraw/zinc/38/65/48/368386548.db2.gz SGLBAQXAQLLXHV-UHFFFAOYSA-N -1 3 259.158 3.136 50 0 CGAAHM Cc1c(Br)cc([O-])cc1Br ZINC000002021305 368443237 /nfs/dbraw/zinc/44/32/37/368443237.db2.gz AXCQKKVGMZCWPC-UHFFFAOYSA-N -1 3 265.932 3.226 50 0 CGAAHM CCc1ccc([N-]S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000002181330 368449082 /nfs/dbraw/zinc/44/90/82/368449082.db2.gz GZDITLVHGUKNBP-UHFFFAOYSA-N -1 3 275.373 3.358 50 0 CGAAHM O=C(Nc1ncccc1[O-])c1cc(Cl)cc(Cl)c1 ZINC000012522729 368616185 /nfs/dbraw/zinc/61/61/85/368616185.db2.gz QGACOKNPTNUZFE-UHFFFAOYSA-N -1 3 283.114 3.346 50 0 CGAAHM COc1ccc(Cl)cc1CC(=O)Nc1ccccc1[O-] ZINC000012681036 368624429 /nfs/dbraw/zinc/62/44/29/368624429.db2.gz KETPFTWFOCQLJD-UHFFFAOYSA-N -1 3 291.734 3.235 50 0 CGAAHM COc1cccc(Oc2c[nH]nc2-c2ccc(O)cc2[O-])c1 ZINC000018042786 368737310 /nfs/dbraw/zinc/73/73/10/368737310.db2.gz ILZQDBWJWMOSJD-UHFFFAOYSA-N -1 3 298.298 3.289 50 0 CGAAHM 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CGAAHM Cc1nnccc1-c1cc(C(F)(F)F)ccc1[O-] ZINC000095629684 345900196 /nfs/dbraw/zinc/90/01/96/345900196.db2.gz LZXZSFHFMRMWLZ-UHFFFAOYSA-N -1 3 254.211 3.176 50 0 CGAAHM C[C@@H]1[C@@H](c2ccccc2)CCN1C(=O)c1cc([O-])cc(O)c1 ZINC000152787158 346143532 /nfs/dbraw/zinc/14/35/32/346143532.db2.gz LESCPVANEADUBC-PXAZEXFGSA-N -1 3 297.354 3.116 50 0 CGAAHM O=C([O-])c1ccc(CN2CC[C@H](Nc3ccccc3)C2)cc1 ZINC000455646016 241304586 /nfs/dbraw/zinc/30/45/86/241304586.db2.gz RLHWBURBIHFBJX-KRWDZBQOSA-N -1 3 296.370 3.071 50 0 CGAAHM COc1cccc2oc(-c3ccc([O-])cc3)cc(=O)c12 ZINC000000039311 368276102 /nfs/dbraw/zinc/27/61/02/368276102.db2.gz SOXQLRMCWAKIPS-UHFFFAOYSA-N -1 3 268.268 3.174 50 0 CGAAHM [O-]c1ccccc1-c1nnc(-c2ccc(F)cc2)o1 ZINC000000093505 368287038 /nfs/dbraw/zinc/28/70/38/368287038.db2.gz DSFIZGIEGFGZOF-UHFFFAOYSA-N -1 3 256.236 3.248 50 0 CGAAHM O=S(=O)([N-][C@@H]1CCCc2ccccc21)c1cccs1 ZINC000000152258 368304225 /nfs/dbraw/zinc/30/42/25/368304225.db2.gz LVPBIMQOCRNECY-CYBMUJFWSA-N -1 3 293.413 3.104 50 0 CGAAHM CC(C)(C)[N-]S(=O)(=O)c1cc(Cl)ccc1Cl ZINC000000459914 368370984 /nfs/dbraw/zinc/37/09/84/368370984.db2.gz LZIPGKXOMZVXQP-UHFFFAOYSA-N -1 3 282.192 3.070 50 0 CGAAHM CCOc1ccc(Cl)cc1C=C1SC(=O)[N-]C1=O ZINC000001006168 368400215 /nfs/dbraw/zinc/40/02/15/368400215.db2.gz CCTUSOSQGSBRFE-UXBLZVDNSA-N -1 3 283.736 3.063 50 0 CGAAHM O=C(Nc1cc(Cl)ccc1[O-])c1cc(C2CC2)on1 ZINC000002465697 368455630 /nfs/dbraw/zinc/45/56/30/368455630.db2.gz MKPGWDCXSGATSQ-UHFFFAOYSA-N -1 3 278.695 3.163 50 0 CGAAHM CCOc1cc(C(=O)Nc2ccccc2[O-])ccc1OC ZINC000012681029 368623652 /nfs/dbraw/zinc/62/36/52/368623652.db2.gz FTPSYBACJWNKQZ-UHFFFAOYSA-N -1 3 287.315 3.052 50 0 CGAAHM O=C(COc1ccc(F)cc1Cl)Nc1ccccc1[O-] ZINC000016483062 368713380 /nfs/dbraw/zinc/71/33/80/368713380.db2.gz FQZIQVLLWJALES-UHFFFAOYSA-N -1 3 295.697 3.202 50 0 CGAAHM Oc1[n-]c(SCc2cccc(Cl)c2)nc2nncc1-2 ZINC000018117124 368739454 /nfs/dbraw/zinc/73/94/54/368739454.db2.gz LAYGYAWPYNNXBF-UHFFFAOYSA-N -1 3 292.751 3.004 50 0 CGAAHM Cc1ccc([N-]S(=O)(=O)c2ccc(N)cc2)cc1Cl ZINC000019403706 368751116 /nfs/dbraw/zinc/75/11/16/368751116.db2.gz KSNBKURTGGLQHU-UHFFFAOYSA-N -1 3 296.779 3.031 50 0 CGAAHM COc1ccc(C(=O)N[C@H](C)CCCC(C)C)c([O-])c1 ZINC000025344262 368844909 /nfs/dbraw/zinc/84/49/09/368844909.db2.gz OUZQRTATVCGBFL-GFCCVEGCSA-N -1 3 279.380 3.345 50 0 CGAAHM COc1ccc(Cl)cc1Nc1nc(C(C)C)cc(=O)[n-]1 ZINC000019942612 368786029 /nfs/dbraw/zinc/78/60/29/368786029.db2.gz BTRIMUQYBCSTIL-UHFFFAOYSA-N -1 3 293.754 3.299 50 0 CGAAHM Cc1nonc1[N-]C(=O)c1cc(F)c(Cl)cc1Cl ZINC000058264651 369560189 /nfs/dbraw/zinc/56/01/89/369560189.db2.gz ACTQPNRBPNKGGB-UHFFFAOYSA-N -1 3 290.081 3.076 50 0 CGAAHM Cc1ccoc1C(=O)[N-]c1nnc(-c2ccsc2)s1 ZINC000058434060 369568417 /nfs/dbraw/zinc/56/84/17/369568417.db2.gz FGTOMPZUDNQFAY-UHFFFAOYSA-N -1 3 291.357 3.420 50 0 CGAAHM O=C1C=C([O-])CC(c2ccc(Cl)c(Cl)c2)C1 ZINC000100014402 370270269 /nfs/dbraw/zinc/27/02/69/370270269.db2.gz RNSOWNAHAULUPX-UHFFFAOYSA-N -1 3 257.116 3.399 50 0 CGAAHM O=C1CCCC2=Nc3nonc3[N-][C@H]([C@H]3CC=CCC3)C12 ZINC000102740591 370310764 /nfs/dbraw/zinc/31/07/64/370310764.db2.gz OHCLDTNUQKEBTP-TVQRCGJNSA-N -1 3 286.335 3.289 50 0 CGAAHM Cc1ccc(NC(=O)c2n[n-]nc2-c2ccccc2)c(F)c1 ZINC000188477682 375221554 /nfs/dbraw/zinc/22/15/54/375221554.db2.gz CPSQRGHNCKZWPQ-UHFFFAOYSA-N -1 3 296.305 3.172 50 0 CGAAHM CCOc1cc(/C=C\c2ccncn2)cc(Cl)c1[O-] ZINC000255056479 377726530 /nfs/dbraw/zinc/72/65/30/377726530.db2.gz OAWFKSCGDCWOMW-ARJAWSKDSA-N -1 3 276.723 3.405 50 0 CGAAHM O=C1[N-]C(=O)/C(=C/c2ccc(Cl)cc2)c2ccccc21 ZINC000040009549 284857140 /nfs/dbraw/zinc/85/71/40/284857140.db2.gz NMTKUOMNMOJLOZ-NTEUORMPSA-N -1 3 283.714 3.151 50 0 CGAAHM O=C(Nc1ccccc1[O-])[C@@H]1C[C@@H]1c1ccccc1F ZINC000009337082 170372649 /nfs/dbraw/zinc/37/26/49/170372649.db2.gz FTKFDOKQBDSHPW-VXGBXAGGSA-N -1 3 271.291 3.274 50 0 CGAAHM COc1ccc(SCC(=O)Nc2ccccc2[O-])cc1 ZINC000009909051 170389255 /nfs/dbraw/zinc/38/92/55/170389255.db2.gz BFXZMHOGSLYQQO-UHFFFAOYSA-N -1 3 289.356 3.132 50 0 CGAAHM CCCNc1nc(-c2ccc(O)cc2[O-])cs1 ZINC000010025887 170395958 /nfs/dbraw/zinc/39/59/58/170395958.db2.gz BZWKHXYPFWEUPZ-UHFFFAOYSA-N -1 3 250.323 3.043 50 0 CGAAHM O=C([O-])c1ccc(CN2CCC[C@H]2c2ccc(O)cc2)cc1 ZINC000653363762 419028196 /nfs/dbraw/zinc/02/81/96/419028196.db2.gz AMZHBSHUKDHUTK-KRWDZBQOSA-N -1 3 297.354 3.428 50 0 CGAAHM CC(C)Cc1csc2[n-]c(-c3ccccn3)nc(=O)c12 ZINC000046703173 277513119 /nfs/dbraw/zinc/51/31/19/277513119.db2.gz RRSSFOWJUIGZRJ-UHFFFAOYSA-N -1 3 285.372 3.245 50 0 CGAAHM Cc1noc(-c2ccccc2)c1[N-]C(=O)c1ccco1 ZINC000095939693 185035021 /nfs/dbraw/zinc/03/50/21/185035021.db2.gz RCQOGGJODXMDSQ-UHFFFAOYSA-N -1 3 268.272 3.495 50 0 CGAAHM O=C(OC/C=C\c1ccccc1)c1ccc([O-])cc1 ZINC000096057889 185079511 /nfs/dbraw/zinc/07/95/11/185079511.db2.gz ABAMTWRWZMIEJZ-DAXSKMNVSA-N -1 3 254.285 3.262 50 0 CGAAHM COc1ccccc1NC([O-])=NOCc1ccc(F)cc1 ZINC000170594783 346193991 /nfs/dbraw/zinc/19/39/91/346193991.db2.gz XRYLAKZVZIYQOQ-UHFFFAOYSA-N -1 3 290.294 3.088 50 0 CGAAHM COc1ccccc1NC(=O)[N-]OCc1ccc(F)cc1 ZINC000170594783 346193994 /nfs/dbraw/zinc/19/39/94/346193994.db2.gz XRYLAKZVZIYQOQ-UHFFFAOYSA-N -1 3 290.294 3.088 50 0 CGAAHM CCc1ccccc1[N-]S(=O)(=O)c1ccc(F)cc1 ZINC000000102397 368289671 /nfs/dbraw/zinc/28/96/71/368289671.db2.gz YVBUUDWZBNQYOZ-UHFFFAOYSA-N -1 3 279.336 3.189 50 0 CGAAHM CCc1cccc([N-]S(=O)(=O)c2ccc(OC)cc2)c1 ZINC000000314165 368339471 /nfs/dbraw/zinc/33/94/71/368339471.db2.gz IAFPSQWYZWASPI-UHFFFAOYSA-N -1 3 291.372 3.058 50 0 CGAAHM O=C([N-]c1nnc(C2CCCCC2)s1)c1ccco1 ZINC000001292314 368405757 /nfs/dbraw/zinc/40/57/57/368405757.db2.gz SBHIZIZLGXXVTL-UHFFFAOYSA-N -1 3 277.349 3.431 50 0 CGAAHM NN=c1nc(-c2ccccc2)cc(-c2ccc(F)cc2)[n-]1 ZINC000002903409 368485737 /nfs/dbraw/zinc/48/57/37/368485737.db2.gz YVBCEHOFOWQBOJ-UHFFFAOYSA-N -1 3 280.306 3.235 50 0 CGAAHM CCCCCc1c(C)nc(N2C[C@H](C)C[C@@H](C)C2)[n-]c1=O ZINC000004740155 368556718 /nfs/dbraw/zinc/55/67/18/368556718.db2.gz HOYPJGAKAMQEDI-CHWSQXEVSA-N -1 3 291.439 3.293 50 0 CGAAHM [O-]c1coc2cc(OCc3ccc(Cl)cc3)ccc12 ZINC000011869959 368598471 /nfs/dbraw/zinc/59/84/71/368598471.db2.gz VRGAOOOLMIHZPH-UHFFFAOYSA-N -1 3 274.703 3.494 50 0 CGAAHM O=C([N-]c1nncs1)c1csc2ccccc12 ZINC000012756425 368625838 /nfs/dbraw/zinc/62/58/38/368625838.db2.gz GTQYZPNLRJTNKY-UHFFFAOYSA-N -1 3 261.331 3.005 50 0 CGAAHM Cc1ccccc1[C@@H](C)NC(=O)c1ccccc1[O-] ZINC000023525036 368821516 /nfs/dbraw/zinc/82/15/16/368821516.db2.gz PCQYLWXXWAUPCN-GFCCVEGCSA-N -1 3 255.317 3.192 50 0 CGAAHM O=C(c1ccccc1[O-])N1CCC(c2ccccc2)CC1 ZINC000032746658 368942469 /nfs/dbraw/zinc/94/24/69/368942469.db2.gz VFYBAMRWDWMXQA-UHFFFAOYSA-N -1 3 281.355 3.412 50 0 CGAAHM Cc1oc(C)c(C(=O)Nc2ccc(C)cc2[O-])c1C ZINC000032820433 368947069 /nfs/dbraw/zinc/94/70/69/368947069.db2.gz MEKPVLPTHOMYAL-UHFFFAOYSA-N -1 3 259.305 3.471 50 0 CGAAHM O=C([N-]c1nccs1)c1cc(-c2cccc(F)c2)no1 ZINC000032922736 368952443 /nfs/dbraw/zinc/95/24/43/368952443.db2.gz CNSLHTOIZWRWFZ-UHFFFAOYSA-N -1 3 289.291 3.190 50 0 CGAAHM COc1cccc(C(=O)N[C@@H]2CCCc3ccccc32)c1[O-] ZINC000032958332 368955442 /nfs/dbraw/zinc/95/54/42/368955442.db2.gz WIHMYTOSSKQNJZ-OAHLLOKOSA-N -1 3 297.354 3.208 50 0 CGAAHM Cc1ccc([O-])c(C(=O)N[C@@H](C)CCc2ccccc2)c1 ZINC000032999961 368956539 /nfs/dbraw/zinc/95/65/39/368956539.db2.gz VKGBJSMQWXTIPE-AWEZNQCLSA-N -1 3 283.371 3.452 50 0 CGAAHM CC(C)c1nc(CC(=O)Nc2ccccc2[O-])cs1 ZINC000033226548 368959568 /nfs/dbraw/zinc/95/95/68/368959568.db2.gz WYPFLBZENINPFJ-UHFFFAOYSA-N -1 3 276.361 3.153 50 0 CGAAHM Cc1ccc(COc2ccc3c([O-])coc3c2)cc1 ZINC000040217204 369153870 /nfs/dbraw/zinc/15/38/70/369153870.db2.gz PQQIJLRJDXINEW-UHFFFAOYSA-N -1 3 254.285 3.149 50 0 CGAAHM CC(C)CN(C)c1ccc(C(=O)Nc2ccccc2[O-])cn1 ZINC000058306500 369563886 /nfs/dbraw/zinc/56/38/86/369563886.db2.gz HFTLYCGOCOXPFO-UHFFFAOYSA-N -1 3 299.374 3.132 50 0 CGAAHM CCc1cnc(C)nc1N[C@@H](C)c1ccc([O-])c(F)c1 ZINC000065493223 369678432 /nfs/dbraw/zinc/67/84/32/369678432.db2.gz GAWKTVQIVGJOTM-VIFPVBQESA-N -1 3 275.327 3.365 50 0 CGAAHM C[C@@H]1CN(C(=O)c2ccccc2[O-])[C@H]1c1ccccc1 ZINC000089930170 370051836 /nfs/dbraw/zinc/05/18/36/370051836.db2.gz OAVYNHSEPSIXNE-MLGOLLRUSA-N -1 3 267.328 3.225 50 0 CGAAHM COc1cc(C)cc(CNCc2cc(F)c([O-])c(F)c2)c1 ZINC000095434179 370192736 /nfs/dbraw/zinc/19/27/36/370192736.db2.gz DFVKDBIMEHZRRQ-UHFFFAOYSA-N -1 3 293.313 3.277 50 0 CGAAHM Cc1c2cc([O-])ccc2oc(=O)c1-c1ccccc1 ZINC000000058063 291607417 /nfs/dbraw/zinc/60/74/17/291607417.db2.gz YZUFVEBRGXHFJJ-UHFFFAOYSA-N -1 3 252.269 3.474 50 0 biogenic CGAAHM Cc1ccc(-c2noc(-c3cc(=O)[n-]c(C4CC4)n3)n2)cc1 ZINC000585133439 378398182 /nfs/dbraw/zinc/39/81/82/378398182.db2.gz IASBGPXWSCJIOC-UHFFFAOYSA-N -1 3 294.314 3.085 50 0 CGAAHM O=c1ccnc(C=Cc2c(F)cccc2Br)[n-]1 ZINC000408515335 380014870 /nfs/dbraw/zinc/01/48/70/380014870.db2.gz VHUKQJLVKZDDHJ-SNAWJCMRSA-N -1 3 295.111 3.254 50 0 CGAAHM O=C1[N-]c2cc3c(cc2C1=O)sc1ccccc13 ZINC000002277236 284926634 /nfs/dbraw/zinc/92/66/34/284926634.db2.gz HHAKHGNMGIWZIN-UHFFFAOYSA-N -1 3 253.282 3.189 50 0 CGAAHM Cc1cc(O)c(C(C)C)cc1CNC(=O)c1ccccc1[O-] ZINC000004761567 170013648 /nfs/dbraw/zinc/01/36/48/170013648.db2.gz LVWXSTBVRTXXFD-UHFFFAOYSA-N -1 3 299.370 3.460 50 0 CGAAHM CC(C)[C@@H]1Cc2c(sc3[n-]c(=S)nc(N)c23)CO1 ZINC000004819948 170023152 /nfs/dbraw/zinc/02/31/52/170023152.db2.gz GUICNNQFOIIKSA-ZETCQYMHSA-N -1 3 281.406 3.033 50 0 CGAAHM Cc1nnc(=S)[n-]c1Nc1ccccc1OC(C)C ZINC000005009324 170054641 /nfs/dbraw/zinc/05/46/41/170054641.db2.gz ZZOWXDUOBRDYBQ-UHFFFAOYSA-N -1 3 276.365 3.373 50 0 CGAAHM O=C([N-]C1CCCCCCC1)C(F)(F)C(F)F ZINC000005290027 170083669 /nfs/dbraw/zinc/08/36/69/170083669.db2.gz UFMWLRLRFCENBV-UHFFFAOYSA-N -1 3 255.255 3.116 50 0 CGAAHM CS(=O)(=O)[N-]c1ccccc1Sc1ccccc1 ZINC000006362150 170195078 /nfs/dbraw/zinc/19/50/78/170195078.db2.gz LRGLUGGLXFKISK-UHFFFAOYSA-N -1 3 279.386 3.209 50 0 CGAAHM CCCCS(=O)(=O)[N-]c1cc(C(F)(F)F)ccc1F ZINC000006731105 170235732 /nfs/dbraw/zinc/23/57/32/170235732.db2.gz HVVOATWNYKAGBA-UHFFFAOYSA-N -1 3 299.289 3.386 50 0 CGAAHM CC(C)c1nnc([N-]C(=O)c2ccc(F)cc2F)s1 ZINC000008117161 170319744 /nfs/dbraw/zinc/31/97/44/170319744.db2.gz ZXMRRCGMMPOISH-UHFFFAOYSA-N -1 3 283.303 3.192 50 0 CGAAHM O=C(Cn1ccc2ccc(F)cc21)Nc1ccccc1[O-] ZINC000020716154 171269888 /nfs/dbraw/zinc/26/98/88/171269888.db2.gz KFDYDXCFUTTWCL-UHFFFAOYSA-N -1 3 284.290 3.125 50 0 CGAAHM Cc1ccc(C)c(C(=O)CCC(=O)Nc2ncccc2[O-])c1 ZINC000021901887 171336588 /nfs/dbraw/zinc/33/65/88/171336588.db2.gz QKTFTHCRJBVASI-UHFFFAOYSA-N -1 3 298.342 3.006 50 0 CGAAHM CC(C)(C)c1ccc(I)c([O-])c1 ZINC000036406993 172635800 /nfs/dbraw/zinc/63/58/00/172635800.db2.gz COYVTCLXNSGLFE-UHFFFAOYSA-N -1 3 276.117 3.294 50 0 CGAAHM COc1ccc2oc(=O)c(-c3nc4ccccc4[n-]3)cc2c1 ZINC000000187622 278005233 /nfs/dbraw/zinc/00/52/33/278005233.db2.gz VCZIPNACAAPIDH-UHFFFAOYSA-N -1 3 292.294 3.345 50 0 CGAAHM C[C@H](c1ccc(Cl)cc1Cl)N(C)CC(=O)[O-] ZINC000082717543 290227627 /nfs/dbraw/zinc/22/76/27/290227627.db2.gz QXQWMEUVUXDRKG-SSDOTTSWSA-N -1 3 262.136 3.071 50 0 CGAAHM CCc1c(Br)cc([O-])cc1Br ZINC000019909734 344890645 /nfs/dbraw/zinc/89/06/45/344890645.db2.gz JHCQWDVVIQBMRI-UHFFFAOYSA-N -1 3 279.959 3.480 50 0 CGAAHM CC(C)=CC[C@@]1(C(=O)[O-])CCCN(Cc2ccccn2)C1 ZINC000091616313 180208219 /nfs/dbraw/zinc/20/82/19/180208219.db2.gz GUPXUVUKKJJQID-KRWDZBQOSA-N -1 3 288.391 3.105 50 0 CGAAHM COc1ccc(OC)c(-c2oc3ccccc3c(=O)c2[O-])c1 ZINC000000139772 368299398 /nfs/dbraw/zinc/29/93/98/368299398.db2.gz XKHRVIACZOQQNZ-UHFFFAOYSA-N -1 3 298.294 3.183 50 0 biogenic,in-vitro CGAAHM COc1cc(C(C)(C)C)cc(Br)c1[O-] ZINC000000285746 368333470 /nfs/dbraw/zinc/33/34/70/368333470.db2.gz UQJLKHRXPPFAAP-UHFFFAOYSA-N -1 3 259.143 3.461 50 0 CGAAHM Cc1ccc(C)c([N-]S(=O)(=O)c2ccc(F)cc2)c1 ZINC000000300789 368335928 /nfs/dbraw/zinc/33/59/28/368335928.db2.gz AQXMWLVCCXRIMC-UHFFFAOYSA-N -1 3 279.336 3.243 50 0 CGAAHM CCc1cc(C(=O)Cc2ccc(F)cc2)c(O)cc1[O-] ZINC000000302068 368337373 /nfs/dbraw/zinc/33/73/73/368337373.db2.gz UXNPREOAQGSYKG-UHFFFAOYSA-N -1 3 274.291 3.225 50 0 CGAAHM CSc1ccccc1C(=O)Nc1ccccc1[O-] ZINC000001757357 368437799 /nfs/dbraw/zinc/43/77/99/368437799.db2.gz GHBIREOZMBFKDF-UHFFFAOYSA-N -1 3 259.330 3.366 50 0 CGAAHM S=c1[n-]nc(COc2ccccc2)n1-c1ccccc1 ZINC000004575664 368551563 /nfs/dbraw/zinc/55/15/63/368551563.db2.gz CQOIKLYYYATDDP-UHFFFAOYSA-N -1 3 283.356 3.135 50 0 CGAAHM Cc1ccc(CCC(=O)[N-]OCc2ccccc2)c(C)c1 ZINC000025038996 368838694 /nfs/dbraw/zinc/83/86/94/368838694.db2.gz DTSSXXDTWHAGGJ-UHFFFAOYSA-N -1 3 283.371 3.484 50 0 CGAAHM [O-]c1cc(O)ccc1-c1csc(-c2ccco2)n1 ZINC000025204593 368842122 /nfs/dbraw/zinc/84/21/22/368842122.db2.gz CMMJQVBVVLZXLQ-UHFFFAOYSA-N -1 3 259.286 3.481 50 0 CGAAHM CCc1cc2c([n-]c(CNc3ccccc3C)nc2=O)s1 ZINC000019926553 368786432 /nfs/dbraw/zinc/78/64/32/368786432.db2.gz WRNCKORXIGVSDP-UHFFFAOYSA-N -1 3 299.399 3.468 50 0 CGAAHM CC[C@@H](C)[N-]S(=O)(=O)c1ccc(Cl)cc1Cl ZINC000032601818 368936619 /nfs/dbraw/zinc/93/66/19/368936619.db2.gz KLQMRIUQCZBFAZ-SSDOTTSWSA-N -1 3 282.192 3.070 50 0 CGAAHM [O-]c1cc(F)ccc1-c1ccc(-n2cccn2)cc1 ZINC000067433313 369717754 /nfs/dbraw/zinc/71/77/54/369717754.db2.gz QPAHCCILFOPEOH-UHFFFAOYSA-N -1 3 254.264 3.384 50 0 CGAAHM COc1ccc(F)cc1[C@@H](C)NCc1nc(C)ccc1[O-] ZINC000112716672 370445413 /nfs/dbraw/zinc/44/54/13/370445413.db2.gz UVLYIIQWLKPQDD-LLVKDONJSA-N -1 3 290.338 3.094 50 0 CGAAHM O=C([N-]c1cc(-c2ccccc2)on1)c1cscn1 ZINC000081737679 284272258 /nfs/dbraw/zinc/27/22/58/284272258.db2.gz UDKKFBFIIUIXLM-UHFFFAOYSA-N -1 3 271.301 3.050 50 0 CGAAHM Cc1n[nH]c(C)c1[C@H]1CCCN1Cc1ccc(C(=O)[O-])cc1 ZINC000263582004 377948174 /nfs/dbraw/zinc/94/81/74/377948174.db2.gz XYVNJXRHBAIYGN-OAHLLOKOSA-N -1 3 299.374 3.062 50 0 CGAAHM O=C1C[C@H](c2ccccc2)Cc2[n-]c3ccccc3c(=O)c21 ZINC000005279728 284846064 /nfs/dbraw/zinc/84/60/64/284846064.db2.gz DVJZPYLNGFQHRQ-CYBMUJFWSA-N -1 3 289.334 3.441 50 0 CGAAHM CC[C@H](c1ccncc1)N(C)Cc1cccc(C(=O)[O-])c1 ZINC000263437450 542356412 /nfs/dbraw/zinc/35/64/12/542356412.db2.gz VBMXMXRYWWZTDK-MRXNPFEDSA-N -1 3 284.359 3.363 50 0 CGAAHM Cc1ccc(F)c([N-]S(=O)(=O)c2ccc(F)cc2)c1 ZINC000000527827 169662689 /nfs/dbraw/zinc/66/26/89/169662689.db2.gz QLQUVPZHPLKKSC-UHFFFAOYSA-N -1 3 283.299 3.074 50 0 CGAAHM O=C([O-])CCN1CCc2ccccc2[C@H]1c1cccs1 ZINC000002456202 391914920 /nfs/dbraw/zinc/91/49/20/391914920.db2.gz DIFFWUHWSWEJNE-INIZCTEOSA-N -1 3 287.384 3.170 50 0 CGAAHM Cc1cc(Cl)cc2sc([N-]C(=O)c3ccno3)nc21 ZINC000010254079 391928586 /nfs/dbraw/zinc/92/85/86/391928586.db2.gz YQECTERWIJWWJN-UHFFFAOYSA-N -1 3 293.735 3.498 50 0 CGAAHM Cc1cc(F)ccc1NC(=O)c1cc(-c2ccccn2)[n-]n1 ZINC000021648164 391941543 /nfs/dbraw/zinc/94/15/43/391941543.db2.gz RUPSGVOKSSQIOA-UHFFFAOYSA-N -1 3 296.305 3.172 50 0 CGAAHM O=C1Nc2ccc(F)cc2/C1=C/c1cccc([O-])c1 ZINC000178902994 392685848 /nfs/dbraw/zinc/68/58/48/392685848.db2.gz VDKXSTXYWXQWKZ-QPEQYQDCSA-N -1 3 255.248 3.024 50 0 CGAAHM CCC[C@H](C)c1nnc([N-]C(=O)c2ccco2)s1 ZINC000004696348 170000468 /nfs/dbraw/zinc/00/04/68/170000468.db2.gz KFLUDMKTEOEKDD-QMMMGPOBSA-N -1 3 265.338 3.287 50 0 CGAAHM Cc1ccc(NC(=O)CSc2ccccc2)c([O-])c1 ZINC000005066001 170062946 /nfs/dbraw/zinc/06/29/46/170062946.db2.gz QBIZEGJFZSORDU-UHFFFAOYSA-N -1 3 273.357 3.431 50 0 CGAAHM Cc1ccc(OCc2n[n-]c(=S)n2-c2ccccc2)cc1 ZINC000005687764 170129531 /nfs/dbraw/zinc/12/95/31/170129531.db2.gz LNWUGGPDGVUHOY-UHFFFAOYSA-N -1 3 297.383 3.443 50 0 CGAAHM CCc1ccc(S(=O)(=O)[N-]c2cc(F)ccc2F)cc1 ZINC000006700343 170228998 /nfs/dbraw/zinc/22/89/98/170228998.db2.gz ATXMKUGJMAJPRB-UHFFFAOYSA-N -1 3 297.326 3.328 50 0 CGAAHM Cc1cc(C=C2SC(=O)[N-]C2=O)cc(C)c1OC(F)F ZINC000007154930 170269157 /nfs/dbraw/zinc/26/91/57/170269157.db2.gz WVEJQUBFWNXVQG-UITAMQMPSA-N -1 3 299.298 3.229 50 0 CGAAHM O=S(=O)([N-]c1ccc(F)cc1)c1ccc2c(c1)CCC2 ZINC000007401970 170283004 /nfs/dbraw/zinc/28/30/04/170283004.db2.gz NGZWKQOUIFKJFU-UHFFFAOYSA-N -1 3 291.347 3.115 50 0 CGAAHM Cc1cccc(OCC(=O)Nc2ccccc2[O-])c1C ZINC000009814399 170385986 /nfs/dbraw/zinc/38/59/86/170385986.db2.gz WBEIYVXPBROYOT-UHFFFAOYSA-N -1 3 271.316 3.027 50 0 CGAAHM Cc1ccc(C)c(COc2ccc3c([O-])coc3c2)c1 ZINC000040217201 174205367 /nfs/dbraw/zinc/20/53/67/174205367.db2.gz LNFACGMWDCNITN-UHFFFAOYSA-N -1 3 268.312 3.458 50 0 CGAAHM Cc1nc(-c2ccc([C@H](C)N(C)C)cc2)c(Cl)c(=O)[n-]1 ZINC000426571554 293141662 /nfs/dbraw/zinc/14/16/62/293141662.db2.gz DFAOKVDIVHVLGY-VIFPVBQESA-N -1 3 291.782 3.021 50 0 CGAAHM CC(C)c1noc([N-]Cc2ccc(-c3cccnc3)o2)n1 ZINC000096495408 528506469 /nfs/dbraw/zinc/50/64/69/528506469.db2.gz PMKJBQGRDMNRRZ-UHFFFAOYSA-N -1 3 284.319 3.460 50 0 CGAAHM Cc1cc(=O)[n-]c(C=Cc2cnc(C(C)(C)C)s2)n1 ZINC000752881191 626441379 /nfs/dbraw/zinc/44/13/79/626441379.db2.gz KCYCSZZJFZLPSE-WAYWQWQTSA-N -1 3 275.377 3.415 50 0 CGAAHM [NH3+]CCCCCCCCCCCCP(=O)([O-])[O-] ZINC000096639846 185108274 /nfs/dbraw/zinc/10/82/74/185108274.db2.gz XZSWZJDPRIFVNC-UHFFFAOYSA-N -1 3 265.334 3.024 50 0 CGAAHM CC[C@@H](C)/C(C)=C/c1c([O-])nc2cc(C)ccn2c1=O ZINC000075252476 345498649 /nfs/dbraw/zinc/49/86/49/345498649.db2.gz ZLQJXQYZRGFHRZ-LWMMSDEHSA-N -1 3 272.348 3.158 50 0 CGAAHM Cc1ccc(NC(=O)[C@@H](C)Oc2ccccc2)c([O-])c1 ZINC000004666628 368555823 /nfs/dbraw/zinc/55/58/23/368555823.db2.gz DVTSBTILEWDGFI-GFCCVEGCSA-N -1 3 271.316 3.107 50 0 CGAAHM O=C(c1c[nH]nc1-c1ccccc1[O-])c1ccccc1 ZINC000004310972 368542100 /nfs/dbraw/zinc/54/21/00/368542100.db2.gz BUBSIFUWZVDVES-UHFFFAOYSA-N -1 3 264.284 3.013 50 0 CGAAHM O=C1[N-]C(=Cc2ccco2)C(=O)N1c1cccc(Cl)c1 ZINC000005996211 368566409 /nfs/dbraw/zinc/56/64/09/368566409.db2.gz AFKMWPMOZYVTFI-WQLSENKSSA-N -1 3 288.690 3.030 50 0 CGAAHM O=C(Cc1ccc2ccccc2c1)Nc1ncccc1[O-] ZINC000012526911 368615968 /nfs/dbraw/zinc/61/59/68/368615968.db2.gz IXTPUZVEYRSMIR-UHFFFAOYSA-N -1 3 278.311 3.122 50 0 CGAAHM Cc1ccc([O-])c(C(=O)NCCC2=CCCCC2)c1 ZINC000032721266 368940832 /nfs/dbraw/zinc/94/08/32/368940832.db2.gz LYFSHMLDGBZHPR-UHFFFAOYSA-N -1 3 259.349 3.321 50 0 CGAAHM CCOC(=O)c1cc2sc(Br)cc2[n-]1 ZINC000039411307 369150627 /nfs/dbraw/zinc/15/06/27/369150627.db2.gz KXGSKTSSCQBDOA-UHFFFAOYSA-N -1 3 274.139 3.169 50 0 CGAAHM CSc1ccc(C(=O)Nc2ccccc2[O-])cc1 ZINC000057561358 369540466 /nfs/dbraw/zinc/54/04/66/369540466.db2.gz MDGASSOQMHPGID-UHFFFAOYSA-N -1 3 259.330 3.366 50 0 CGAAHM CCN(CC)c1ccc(NC(=O)c2ccc(C)cc2[O-])cn1 ZINC000058391624 369567309 /nfs/dbraw/zinc/56/73/09/369567309.db2.gz RDDMJPSCWLEFNJ-UHFFFAOYSA-N -1 3 299.374 3.194 50 0 CGAAHM C[C@@H]1CN(C(=O)c2ccccc2[O-])[C@@H]1c1ccccc1 ZINC000089930168 370051989 /nfs/dbraw/zinc/05/19/89/370051989.db2.gz OAVYNHSEPSIXNE-WBMJQRKESA-N -1 3 267.328 3.225 50 0 CGAAHM Cc1nc(-c2ccco2)ccc1C(=O)Nc1ncccc1[O-] ZINC000097085041 370223688 /nfs/dbraw/zinc/22/36/88/370223688.db2.gz QQSKYNDGQCAUIF-UHFFFAOYSA-N -1 3 295.298 3.003 50 0 CGAAHM Cc1cc([C@@H](C)N[C@H](C)c2nc(C)cc(=O)[n-]2)c(C)o1 ZINC000192780759 375789591 /nfs/dbraw/zinc/78/95/91/375789591.db2.gz KWAKTZCFLODZMO-GHMZBOCLSA-N -1 3 275.352 3.112 50 0 CGAAHM O=C(c1cccc([O-])c1)N1CC[C@H](c2ccc(F)cc2)C1 ZINC000334853807 207189165 /nfs/dbraw/zinc/18/91/65/207189165.db2.gz XFDROJYSMSSPQK-AWEZNQCLSA-N -1 3 285.318 3.161 50 0 CGAAHM Cc1c([O-])ccc2c(CN(C)c3ccccc3)cc(=O)oc12 ZINC000016446052 391933512 /nfs/dbraw/zinc/93/35/12/391933512.db2.gz OCSUTZHSUQXMJQ-UHFFFAOYSA-N -1 3 295.338 3.443 50 0 CGAAHM CCCc1cc(=O)[n-]c(Nc2cc(Cl)ccc2OC)n1 ZINC000005625378 170121577 /nfs/dbraw/zinc/12/15/77/170121577.db2.gz VNHQQKACTXOJGM-UHFFFAOYSA-N -1 3 293.754 3.128 50 0 aggregator CGAAHM Cc1ccc([N-]S(=O)(=O)c2ccc(C)c(C)c2)cc1 ZINC000006317043 170190763 /nfs/dbraw/zinc/19/07/63/170190763.db2.gz RUTJOLAZRZAPQE-UHFFFAOYSA-N -1 3 275.373 3.413 50 0 CGAAHM c1ccc(CSc2n[n-]c(-c3ccccn3)n2)cc1 ZINC000006702372 170229630 /nfs/dbraw/zinc/22/96/30/170229630.db2.gz DBVANQGRXKUFCH-UHFFFAOYSA-N -1 3 268.345 3.159 50 0 CGAAHM Cc1ccc(NC(=O)CCc2ccc3c(c2)OCO3)c([O-])c1 ZINC000008855871 170357618 /nfs/dbraw/zinc/35/76/18/170357618.db2.gz CDMIECNHBLCCAW-UHFFFAOYSA-N -1 3 299.326 3.001 50 0 CGAAHM CCN(Cc1ccccc1)C(=O)c1ccc([O-])cc1 ZINC000020298639 171138244 /nfs/dbraw/zinc/13/82/44/171138244.db2.gz MATDEBBCBMLXAG-UHFFFAOYSA-N -1 3 255.317 3.055 50 0 CGAAHM CC(=O)c1csc(C(=O)Nc2c(C)cccc2[O-])c1 ZINC000095995397 185060123 /nfs/dbraw/zinc/06/01/23/185060123.db2.gz JJGLZANMURXYDE-UHFFFAOYSA-N -1 3 275.329 3.217 50 0 CGAAHM C[C@H]1CCc2sc3[n-]c(-c4ccco4)nc(=O)c3c2C1 ZINC000075249712 345498595 /nfs/dbraw/zinc/49/85/95/345498595.db2.gz BLPKMKIAXLRMBU-QMMMGPOBSA-N -1 3 286.356 3.369 50 0 CGAAHM O=C([O-])CCN1Cc2ccccc2O[C@@H](c2ccccc2)C1 ZINC000299802254 304053644 /nfs/dbraw/zinc/05/36/44/304053644.db2.gz YJXZAEFKNZLGTB-QGZVFWFLSA-N -1 3 297.354 3.097 50 0 CGAAHM O=C(Nc1ccccc1[O-])c1nc(Cl)ccc1Cl ZINC000000092859 368286604 /nfs/dbraw/zinc/28/66/04/368286604.db2.gz BSAOFABJBGIAGV-UHFFFAOYSA-N -1 3 283.114 3.346 50 0 CGAAHM COc1cc([O-])c2c(c1)O[C@@H](c1ccccc1)CC2=O ZINC000000391893 368356911 /nfs/dbraw/zinc/35/69/11/368356911.db2.gz ORJDDOBAOGKRJV-CQSZACIVSA-N -1 3 270.284 3.107 50 0 biogenic,in-vitro CGAAHM COc1cccc2c(=O)[n-]c(C(Cl)(Cl)Cl)nc12 ZINC000003194948 368496537 /nfs/dbraw/zinc/49/65/37/368496537.db2.gz 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-1 3 298.321 3.460 50 0 CGAAHM CC(C)Oc1cccc(F)c1-c1ccc(-c2nn[n-]n2)cc1 ZINC000067934774 369737268 /nfs/dbraw/zinc/73/72/68/369737268.db2.gz KSPQEIUGSIWJGR-UHFFFAOYSA-N -1 3 298.321 3.460 50 0 CGAAHM Cc1ccsc1-c1nnc([N-]C(=O)c2ccco2)s1 ZINC000096346726 370211041 /nfs/dbraw/zinc/21/10/41/370211041.db2.gz FKRUECQYHCRHMY-UHFFFAOYSA-N -1 3 291.357 3.420 50 0 CGAAHM CCn1c(C)cc(C(=O)Nc2ccc([O-])cc2F)c1C ZINC000097083419 370222443 /nfs/dbraw/zinc/22/24/43/370222443.db2.gz CBSVXABKSMXGBV-UHFFFAOYSA-N -1 3 276.311 3.222 50 0 CGAAHM CC(=O)C(Sc1ccc(Br)cc1)=C(C)[O-] ZINC000100659644 370281898 /nfs/dbraw/zinc/28/18/98/370281898.db2.gz IIAVGVCBFINMOC-UHFFFAOYSA-N -1 3 287.178 3.088 50 0 CGAAHM COc1ccc([O-])c(-c2ccc(CSC)cn2)c1 ZINC000426380339 372156174 /nfs/dbraw/zinc/15/61/74/372156174.db2.gz HAXKDEYEAADGGQ-UHFFFAOYSA-N -1 3 261.346 3.326 50 0 CGAAHM CCOc1c([O-])cc(Cl)cc1Br ZINC000261494228 190039781 /nfs/dbraw/zinc/03/97/81/190039781.db2.gz SGCZWVSWNLMBOG-UHFFFAOYSA-N -1 3 251.507 3.207 50 0 CGAAHM CN(C[C@@H]1CCCCO1)C(=O)c1cc([O-])c2ccccc2c1 ZINC000252484580 377628523 /nfs/dbraw/zinc/62/85/23/377628523.db2.gz FZPPLGOJXAUPSW-HNNXBMFYSA-N -1 3 299.370 3.187 50 0 CGAAHM O=C(Nc1c[nH]nc1-c1ccccc1F)c1cccc([O-])c1 ZINC000253392346 377689659 /nfs/dbraw/zinc/68/96/59/377689659.db2.gz DWTZKPJEDGEWFD-UHFFFAOYSA-N -1 3 297.289 3.174 50 0 CGAAHM Cc1ccc([N-]S(=O)(=O)c2ccccc2C)cc1 ZINC000000362222 169617540 /nfs/dbraw/zinc/61/75/40/169617540.db2.gz OVTOOOAVPLBDQP-UHFFFAOYSA-N -1 3 261.346 3.104 50 0 CGAAHM Cc1cc([N-]C(=O)c2cc(-c3ccc(C)cc3)on2)no1 ZINC000000815066 391910891 /nfs/dbraw/zinc/91/08/91/391910891.db2.gz VNURCKZDOIMSLV-UHFFFAOYSA-N -1 3 283.287 3.199 50 0 CGAAHM CCc1ccc(S(=O)(=O)[N-]c2ccc(C)cc2)cc1 ZINC000005260031 170080751 /nfs/dbraw/zinc/08/07/51/170080751.db2.gz AVCNDRZJIFLUNL-UHFFFAOYSA-N -1 3 275.373 3.358 50 0 CGAAHM CCCSc1nc2c(cnn2-c2ccccc2)c(=O)[n-]1 ZINC000006530011 170210789 /nfs/dbraw/zinc/21/07/89/170210789.db2.gz HJNSGIIXPGKEPW-UHFFFAOYSA-N -1 3 286.360 3.023 50 0 CGAAHM 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CC[C@H](C)/C(C)=C\c1c([O-])nc2cc(C)ccn2c1=O ZINC000230142807 346320038 /nfs/dbraw/zinc/32/00/38/346320038.db2.gz ZLQJXQYZRGFHRZ-AWPPVZKDSA-N -1 3 272.348 3.158 50 0 CGAAHM Cc1ccc([O-])c(CN(CCC(F)(F)F)C2CCC2)n1 ZINC000091902788 180283407 /nfs/dbraw/zinc/28/34/07/180283407.db2.gz PNZIYFZJVCINTD-UHFFFAOYSA-N -1 3 288.313 3.403 50 0 CGAAHM Cc1cccc(NC(=O)C(=S)[N-]Cc2ccccc2)c1C ZINC000000031467 368273176 /nfs/dbraw/zinc/27/31/76/368273176.db2.gz QKMQJVBYYSRVPC-UHFFFAOYSA-N -1 3 298.411 3.359 50 0 CGAAHM S=c1nnc(-c2ccccc2)c(-c2ccccc2)[n-]1 ZINC000000117074 368293697 /nfs/dbraw/zinc/29/36/97/368293697.db2.gz PESHFZNRQCTMDJ-UHFFFAOYSA-N -1 3 265.341 3.494 50 0 CGAAHM Cc1ccc(-c2noc(-c3ccccc3[O-])n2)cc1 ZINC000000250359 368325096 /nfs/dbraw/zinc/32/50/96/368325096.db2.gz PTWWVFHTEPQUJS-UHFFFAOYSA-N -1 3 252.273 3.418 50 0 CGAAHM CCOc1ccccc1NC(=O)c1ccc([O-])cc1 ZINC000004056303 368530087 /nfs/dbraw/zinc/53/00/87/368530087.db2.gz QBFZNVBBWLCGMT-UHFFFAOYSA-N -1 3 257.289 3.043 50 0 CGAAHM 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290.388 3.277 50 0 CGAAHM CC(C)=CC[C@]1(C(=O)[O-])CCCN(Cc2ccccn2)C1 ZINC000091616312 180207754 /nfs/dbraw/zinc/20/77/54/180207754.db2.gz GUPXUVUKKJJQID-QGZVFWFLSA-N -1 3 288.391 3.105 50 0 CGAAHM CC(C)CC[N-]S(=O)(=O)c1cc(Cl)ccc1Cl ZINC000000030395 368272256 /nfs/dbraw/zinc/27/22/56/368272256.db2.gz SJCNQDFPWTWNNW-UHFFFAOYSA-N -1 3 296.219 3.318 50 0 CGAAHM COc1ccc2c(=O)cc(-c3ccc([O-])cc3)oc2c1 ZINC000000039313 368275874 /nfs/dbraw/zinc/27/58/74/368275874.db2.gz DZUKXCCSULKRJA-UHFFFAOYSA-N -1 3 268.268 3.174 50 0 biogenic,in-vitro CGAAHM Cc1cc2nc(-c3ccc(N)cc3[O-])oc2c(C)c1 ZINC000000063247 368280567 /nfs/dbraw/zinc/28/05/67/368280567.db2.gz RNAQIBLSIBFUCZ-UHFFFAOYSA-N -1 3 254.289 3.399 50 0 CGAAHM CCc1ccccc1[N-]S(=O)(=O)c1ccc(OC)cc1 ZINC000000181834 368310080 /nfs/dbraw/zinc/31/00/80/368310080.db2.gz GFLDQOSXBONIGL-UHFFFAOYSA-N -1 3 291.372 3.058 50 0 CGAAHM [O-]c1ccccc1-c1ccnc(SC(F)F)n1 ZINC000001405294 368413457 /nfs/dbraw/zinc/41/34/57/368413457.db2.gz HNJWHUZNANOAJX-UHFFFAOYSA-N -1 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COc1cccc(C(=O)N(C)C2CCC(C)CC2)c1[O-] ZINC000032845408 368948036 /nfs/dbraw/zinc/94/80/36/368948036.db2.gz NPZUJKGELWTBCI-UHFFFAOYSA-N -1 3 277.364 3.052 50 0 CGAAHM C[C@H]1CN(C(=O)c2cc(-c3ccco3)[n-]n2)c2ccccc21 ZINC000060599989 369589109 /nfs/dbraw/zinc/58/91/09/369589109.db2.gz GUVDEBQYZLFNCP-NSHDSACASA-N -1 3 293.326 3.434 50 0 CGAAHM C[C@H]1CN(C(=O)c2cc(-c3ccco3)n[n-]2)c2ccccc21 ZINC000060599989 369589112 /nfs/dbraw/zinc/58/91/12/369589112.db2.gz GUVDEBQYZLFNCP-NSHDSACASA-N -1 3 293.326 3.434 50 0 CGAAHM Cc1ccccc1[C@@H]1CCCN1Cc1ncccc1C(=O)[O-] ZINC000065452781 369677055 /nfs/dbraw/zinc/67/70/55/369677055.db2.gz GBFLGULREGJXBE-KRWDZBQOSA-N -1 3 296.370 3.425 50 0 CGAAHM COc1ccc(-c2noc(-c3ccc([O-])cc3)n2)cc1OC ZINC000066087749 369688253 /nfs/dbraw/zinc/68/82/53/369688253.db2.gz DHBSHZKUUHGRNJ-UHFFFAOYSA-N -1 3 298.298 3.126 50 0 CGAAHM COC(=O)c1cnc(S[C@@H]2CCc3ccc(F)cc32)[n-]1 ZINC000170618003 372643359 /nfs/dbraw/zinc/64/33/59/372643359.db2.gz KUOJYNWFWRLHMY-GFCCVEGCSA-N -1 3 292.335 3.115 50 0 CGAAHM CCOC(=O)C(C)(C)c1csc(-c2ccccc2[O-])n1 ZINC000225565695 376316124 /nfs/dbraw/zinc/31/61/24/376316124.db2.gz DEDKBPGPQHQCGC-UHFFFAOYSA-N -1 3 291.372 3.356 50 0 CGAAHM O=C1[N-]C(=O)C(=Cc2cccc(Cl)c2Cl)S1 ZINC000013150189 296356028 /nfs/dbraw/zinc/35/60/28/296356028.db2.gz WXFJSGIVYLSHAV-DAXSKMNVSA-N -1 3 274.128 3.317 50 0 CGAAHM O=c1oc2ccccc2c2c1[N-]C(=O)c1ccccc1N2 ZINC000000440727 285229331 /nfs/dbraw/zinc/22/93/31/285229331.db2.gz WOYCASXTBCKGIE-UHFFFAOYSA-N -1 3 278.267 3.102 50 0 CGAAHM [O-]c1ccccc1-c1nc(CSCc2ccco2)no1 ZINC000096416318 392252516 /nfs/dbraw/zinc/25/25/16/392252516.db2.gz KGAFRZIJRQSFLS-UHFFFAOYSA-N -1 3 288.328 3.469 50 0 CGAAHM CN(CCC1(O)CCCC1)Cc1cccc([O-])c1Cl ZINC000670452713 543155730 /nfs/dbraw/zinc/15/57/30/543155730.db2.gz KRWARFAMDDVUAL-UHFFFAOYSA-N -1 3 283.799 3.173 50 0 CGAAHM Cc1[nH]c(=S)[n-]c(=O)c1Cc1cccc2ccccc21 ZINC000006412537 170199436 /nfs/dbraw/zinc/19/94/36/170199436.db2.gz KHDGURNPQPKBBF-UHFFFAOYSA-N -1 3 282.368 3.485 50 0 CGAAHM O=C(Nc1ccccc1[O-])c1ccc(-n2cccc2)cc1 ZINC000009155299 170364720 /nfs/dbraw/zinc/36/47/20/170364720.db2.gz KBHRECHCCQKOOR-UHFFFAOYSA-N -1 3 278.311 3.435 50 0 CGAAHM CCCn1c(=O)[n-]nc1SCc1cc(C)cc(C)c1 ZINC000021328079 171302585 /nfs/dbraw/zinc/30/25/85/171302585.db2.gz IKEGSQLOUWLEIQ-UHFFFAOYSA-N -1 3 277.393 3.303 50 0 CGAAHM O=C(NCC1CCCCC1)c1c[n-]nc1-c1cccs1 ZINC000072329475 176370152 /nfs/dbraw/zinc/37/01/52/176370152.db2.gz BVLVXVHVIQBERX-UHFFFAOYSA-N -1 3 289.404 3.448 50 0 CGAAHM CC(C)[C@H]1SCC(=O)Nc2c1c(=O)[n-]n2C(C)C ZINC000079483370 277981885 /nfs/dbraw/zinc/98/18/85/277981885.db2.gz OWRRYUBOEGFTKA-SNVBAGLBSA-N -1 3 269.370 3.202 50 0 CGAAHM Cc1cc(C(=O)[N-]c2nc3c(s2)c(C)ccc3C)on1 ZINC000012422439 280374375 /nfs/dbraw/zinc/37/43/75/280374375.db2.gz DAXFXLBFBOKYQK-UHFFFAOYSA-N -1 3 287.344 3.462 50 0 CGAAHM Cc1ncc2c(c1[O-])CO[C@@H]2c1ccc(Cl)cc1 ZINC000000002277 293610019 /nfs/dbraw/zinc/61/00/19/293610019.db2.gz CVKNDPRBJVBDSS-CQSZACIVSA-N -1 3 261.708 3.369 50 0 investigational CGAAHM CCOC(=O)C(=C([O-])c1ccccc1)c1nc(C)cs1 ZINC000105405432 638180700 /nfs/dbraw/zinc/18/07/00/638180700.db2.gz ZIKDNDXZLRWWHI-SEYXRHQNSA-N -1 3 289.356 3.441 50 0 CGAAHM O=C(N[C@H]1CCC[C@@H](C(F)(F)F)C1)c1ccccc1[O-] ZINC000023386922 295864162 /nfs/dbraw/zinc/86/41/62/295864162.db2.gz XSJRUKQWUYYRMF-ZJUUUORDSA-N -1 3 287.281 3.243 50 0 CGAAHM O=C([O-])CCCN1CCC[C@@H]1c1ccccc1Cl ZINC000116360007 304048555 /nfs/dbraw/zinc/04/85/55/304048555.db2.gz KNALQIBUCYUQRK-CYBMUJFWSA-N -1 3 267.756 3.342 50 0 CGAAHM Nc1ccc(-c2nc3cc(Cl)ccc3o2)c([O-])c1 ZINC000000027774 368271441 /nfs/dbraw/zinc/27/14/41/368271441.db2.gz PLKDBJVOCNTMRL-UHFFFAOYSA-N -1 3 260.680 3.436 50 0 CGAAHM Cc1cc(C)[n-]c(=NNc2ccccc2Br)n1 ZINC000000432267 368365541 /nfs/dbraw/zinc/36/55/41/368365541.db2.gz CYKXOEZGLXESHN-UHFFFAOYSA-N -1 3 293.168 3.295 50 0 CGAAHM O=C(Nc1cccc(Br)c1)c1ccc([O-])cc1 ZINC000001434844 368415253 /nfs/dbraw/zinc/41/52/53/368415253.db2.gz DVBBETSRTHJQBP-UHFFFAOYSA-N -1 3 292.132 3.407 50 0 CGAAHM O=C1[N-]C(=Cc2ccco2)C(=O)N1c1ccc(Cl)cc1 ZINC000002065731 368445690 /nfs/dbraw/zinc/44/56/90/368445690.db2.gz CQAROAYBXOPHMS-WQLSENKSSA-N -1 3 288.690 3.030 50 0 CGAAHM Cc1ccc(NC(=O)[C@H](C)Oc2ccccc2)c([O-])c1 ZINC000004666629 368555281 /nfs/dbraw/zinc/55/52/81/368555281.db2.gz DVTSBTILEWDGFI-LBPRGKRZSA-N -1 3 271.316 3.107 50 0 CGAAHM O=C1[N-]C(=O)/C(=C/c2ccc(Cl)s2)c2ccccc21 ZINC000040034700 369152013 /nfs/dbraw/zinc/15/20/13/369152013.db2.gz XIRFXDNMCYZXCZ-YRNVUSSQSA-N -1 3 289.743 3.212 50 0 CGAAHM O=C(c1ccccc1[O-])N1CC[C@H](c2cccc(F)c2)C1 ZINC000069595348 369765049 /nfs/dbraw/zinc/76/50/49/369765049.db2.gz BVRBOISZHIOFLR-ZDUSSCGKSA-N -1 3 285.318 3.161 50 0 CGAAHM CCc1cc2c([n-]c([C@@H]3CSCCS3)nc2=O)s1 ZINC000079913239 369979080 /nfs/dbraw/zinc/97/90/80/369979080.db2.gz FSUMCKZFNGHTGZ-VIFPVBQESA-N -1 3 298.458 3.068 50 0 CGAAHM O=C(c1ccccc1[O-])N1CCC[C@H]1Cc1ccccc1 ZINC000089830310 370047399 /nfs/dbraw/zinc/04/73/99/370047399.db2.gz ODFSPRTXBSMFQW-HNNXBMFYSA-N -1 3 281.355 3.240 50 0 CGAAHM O=C(Cc1ccc([O-])cc1Cl)N1C[C@H]2CC=CC[C@@H]2C1 ZINC000089769897 541954828 /nfs/dbraw/zinc/95/48/28/541954828.db2.gz AEGJTJFIHNSDQB-CHWSQXEVSA-N -1 3 291.778 3.013 50 0 CGAAHM COc1ccccc1NC(=N[O-])C(C)N=Nc1ccccc1 ZINC000252602708 377640294 /nfs/dbraw/zinc/64/02/94/377640294.db2.gz FJRUOGOSKFTDMI-UHFFFAOYSA-N -1 3 298.346 3.383 50 0 CGAAHM COC(=O)/C(=C\c1ccccc1)c1ccc([O-])cc1 ZINC000005037759 170059186 /nfs/dbraw/zinc/05/91/86/170059186.db2.gz GAXCIJYKBZIBSR-PTNGSMBKSA-N -1 3 254.285 3.106 50 0 CGAAHM O=c1oc2c(O)cccc2cc1-c1nc2ccccc2[n-]1 ZINC000006733008 170235829 /nfs/dbraw/zinc/23/58/29/170235829.db2.gz XJQWNXKLHDLZNT-UHFFFAOYSA-N -1 3 278.267 3.042 50 0 CGAAHM Cc1ccc([N-]S(=O)(=O)c2ccccc2)c(Cl)c1 ZINC000007403933 170282751 /nfs/dbraw/zinc/28/27/51/170282751.db2.gz WIHGHPMIDAZANZ-UHFFFAOYSA-N -1 3 281.764 3.449 50 0 CGAAHM COCc1ccc(C(=O)Nc2ccc(C)cc2[O-])cc1 ZINC000007540528 170290124 /nfs/dbraw/zinc/29/01/24/170290124.db2.gz HAQTUQZVMACDBI-UHFFFAOYSA-N -1 3 271.316 3.099 50 0 CGAAHM O=C([N-]c1nnc(C2CC2)s1)c1ccc(Cl)s1 ZINC000008775812 170355474 /nfs/dbraw/zinc/35/54/74/170355474.db2.gz UXCYZZIBUVVROZ-UHFFFAOYSA-N -1 3 285.781 3.383 50 0 CGAAHM O=C([N-]c1nonc1-c1ccccc1)c1cccs1 ZINC000008868582 170357632 /nfs/dbraw/zinc/35/76/32/170357632.db2.gz JPUIBRNVJFMGHR-UHFFFAOYSA-N -1 3 271.301 3.050 50 0 CGAAHM CC(C)CCC1(CCC(C)C)C(=O)[N-]C(=O)NC1=S ZINC000039931782 174175453 /nfs/dbraw/zinc/17/54/53/174175453.db2.gz RYLZINUNKQQEOT-UHFFFAOYSA-N -1 3 284.425 3.012 50 0 CGAAHM CCCOCc1nc(=O)c2c(CC(C)C)csc2[n-]1 ZINC000049068542 416465281 /nfs/dbraw/zinc/46/52/81/416465281.db2.gz IDXJPRMFIHCXBA-UHFFFAOYSA-N -1 3 280.393 3.110 50 0 CGAAHM COCc1csc(C=Cc2cc(=O)[n-]c(C3CC3)n2)c1 ZINC000656613950 419186959 /nfs/dbraw/zinc/18/69/59/419186959.db2.gz TYKMDQYMRGEAHK-SNAWJCMRSA-N -1 3 288.372 3.438 50 0 CGAAHM Cc1cc2sc([N-]C(=O)c3ccno3)nc2c(C)c1 ZINC000010253809 329093498 /nfs/dbraw/zinc/09/34/98/329093498.db2.gz IMXLDOJRSMWSSG-UHFFFAOYSA-N -1 3 273.317 3.153 50 0 CGAAHM C[C@H](NC(=O)Cc1ccc([O-])c(F)c1)C1=CCCCC1 ZINC000827989713 800480291 /nfs/dbraw/zinc/48/02/91/800480291.db2.gz YNIZZQOXWRVZTE-NSHDSACASA-N -1 3 277.339 3.079 50 0 CGAAHM CCCCS(=O)(=O)[N-]c1cc(CC2CCCCC2)[nH]n1 ZINC000095944175 185037124 /nfs/dbraw/zinc/03/71/24/185037124.db2.gz XKAFWHVYRRJDSZ-UHFFFAOYSA-N -1 3 299.440 3.074 50 0 CGAAHM [O-]c1cc(O)ccc1C1=C(c2ccccc2)N=NCN1O ZINC000075278267 345499670 /nfs/dbraw/zinc/49/96/70/345499670.db2.gz HTJGSWLKMYZAAS-UHFFFAOYSA-N -1 3 283.287 3.038 50 0 CGAAHM CCOc1ccc([N-]S(=O)(=O)c2ccccc2C)cc1 ZINC000000383706 368353840 /nfs/dbraw/zinc/35/38/40/368353840.db2.gz VREXZGKKXDJUTN-UHFFFAOYSA-N -1 3 291.372 3.195 50 0 CGAAHM [O-]c1ccccc1-c1nc(/C=C/c2ccncc2)no1 ZINC000004623186 368553142 /nfs/dbraw/zinc/55/31/42/368553142.db2.gz DOJSLYUSDPKXHP-AATRIKPKSA-N -1 3 265.272 3.008 50 0 CGAAHM C[C@]12CC[C@@H]3c4ccc([O-])cc4C(=O)C[C@H]3[C@@H]1CC[C@@H]2O ZINC000004278249 368540451 /nfs/dbraw/zinc/54/04/51/368540451.db2.gz ZHTDDOWJIRXOMA-YVEZLPLXSA-N -1 3 286.371 3.249 50 0 CGAAHM COc1cc(OC)c2c(c1)occ(-c1ccc([O-])cc1)c2=O ZINC000011865257 368597644 /nfs/dbraw/zinc/59/76/44/368597644.db2.gz YZBVKMUAJDLNMZ-UHFFFAOYSA-N -1 3 298.294 3.183 50 0 biogenic CGAAHM CCOC(=O)c1sc(-c2ccc(Cl)cc2)nc1[O-] ZINC000013123038 368643848 /nfs/dbraw/zinc/64/38/48/368643848.db2.gz GTTLQUWXZGMKGX-UHFFFAOYSA-N -1 3 283.736 3.346 50 0 CGAAHM CN(C)Cc1ccc(-c2ccccc2CC(=O)[O-])cc1 ZINC000032003773 368922410 /nfs/dbraw/zinc/92/24/10/368922410.db2.gz ZLAFLAOVFSJBNZ-UHFFFAOYSA-N -1 3 269.344 3.042 50 0 CGAAHM CCOc1ccc(OC(=O)c2cc(-c3ccco3)n[n-]2)cc1 ZINC000058418300 369568304 /nfs/dbraw/zinc/56/83/04/369568304.db2.gz DYFHKBFWXVRITQ-UHFFFAOYSA-N -1 3 298.298 3.288 50 0 CGAAHM CCOc1ccc(OC(=O)c2cc(-c3ccco3)[n-]n2)cc1 ZINC000058418300 369568310 /nfs/dbraw/zinc/56/83/10/369568310.db2.gz DYFHKBFWXVRITQ-UHFFFAOYSA-N -1 3 298.298 3.288 50 0 CGAAHM [O-]C(=NOCc1ccccc1)Nc1cccc(F)c1 ZINC000065566299 369684244 /nfs/dbraw/zinc/68/42/44/369684244.db2.gz MEJLAHGRISDWAI-UHFFFAOYSA-N -1 3 260.268 3.079 50 0 CGAAHM O=C([N-]OCc1ccccc1)Nc1cccc(F)c1 ZINC000065566299 369684246 /nfs/dbraw/zinc/68/42/46/369684246.db2.gz MEJLAHGRISDWAI-UHFFFAOYSA-N -1 3 260.268 3.079 50 0 CGAAHM Cc1nsc([N-]C(=O)c2scnc2C2CCCC2)n1 ZINC000097376327 370240682 /nfs/dbraw/zinc/24/06/82/370240682.db2.gz OKOVOSMODKPICE-UHFFFAOYSA-N -1 3 294.405 3.213 50 0 CGAAHM CC(C)N(CC(=O)[O-])Cc1ccc(C(C)(C)C)s1 ZINC000135278379 542085934 /nfs/dbraw/zinc/08/59/34/542085934.db2.gz OLXVYCPGKALBIY-UHFFFAOYSA-N -1 3 269.410 3.341 50 0 CGAAHM Cc1ccc(CN=Nc2nc3ccccc3c(=O)[n-]2)cc1 ZINC000253531783 377697170 /nfs/dbraw/zinc/69/71/70/377697170.db2.gz PNOZICUXPQVQBJ-UHFFFAOYSA-N -1 3 278.315 3.090 50 0 CGAAHM Cc1c(O)ccc(-c2n[nH]cc2-c2ccccc2)c1[O-] ZINC000000302357 169602485 /nfs/dbraw/zinc/60/24/85/169602485.db2.gz KIAKMSJDSZYDCQ-UHFFFAOYSA-N -1 3 266.300 3.463 50 0 CGAAHM O=C(CSc1ccc(F)cc1)Nc1ccccc1[O-] ZINC000004842205 170028153 /nfs/dbraw/zinc/02/81/53/170028153.db2.gz GFTZHHWPGDVJQO-UHFFFAOYSA-N -1 3 277.320 3.262 50 0 CGAAHM Cc1ccc(-c2nnc([N-]C(=O)c3ccco3)o2)cc1C ZINC000005372027 170090557 /nfs/dbraw/zinc/09/05/57/170090557.db2.gz RXPQOPGOUWPHPS-UHFFFAOYSA-N -1 3 283.287 3.199 50 0 CGAAHM CC[C@]1(C)Cc2c(sc3[n-]c(=S)nc(N)c23)CO1 ZINC000005686592 170128917 /nfs/dbraw/zinc/12/89/17/170128917.db2.gz LSKFYHUINFRSJU-GFCCVEGCSA-N -1 3 281.406 3.177 50 0 CGAAHM CCCn1c(=O)[n-]nc1SCC1CCCCC1 ZINC000007532206 170289497 /nfs/dbraw/zinc/28/94/97/170289497.db2.gz BKTFQFXOXAKNTJ-UHFFFAOYSA-N -1 3 255.387 3.066 50 0 CGAAHM Cc1ccc(CS(=O)(=O)[N-]c2ccccc2F)cc1 ZINC000016576938 170701983 /nfs/dbraw/zinc/70/19/83/170701983.db2.gz NNLXIUDQINWERM-UHFFFAOYSA-N -1 3 279.336 3.076 50 0 CGAAHM O=C(Nc1ccc(F)c(Cl)c1)c1cccc([O-])c1 ZINC000020299013 260117922 /nfs/dbraw/zinc/11/79/22/260117922.db2.gz FDDJGZXUVCELHP-UHFFFAOYSA-N -1 3 265.671 3.437 50 0 CGAAHM Cc1csc2[n-]c(-c3ccc(Cl)cn3)nc(=O)c12 ZINC000086963699 279046797 /nfs/dbraw/zinc/04/67/97/279046797.db2.gz OTIQPFOSKLKDTR-UHFFFAOYSA-N -1 3 277.736 3.008 50 0 CGAAHM O=C([N-]c1cc(F)ccc1F)c1noc2c1CCCC2 ZINC000002808636 280010129 /nfs/dbraw/zinc/01/01/29/280010129.db2.gz AJTHRVWRCXHTPF-UHFFFAOYSA-N -1 3 278.258 3.084 50 0 CGAAHM O=C1[N-]C(=O)C(=Cc2ccc(Cl)cc2Cl)S1 ZINC000001009530 280278234 /nfs/dbraw/zinc/27/82/34/280278234.db2.gz XUOVOGTZQNQWFV-FPYGCLRLSA-N -1 3 274.128 3.317 50 0 CGAAHM O=C(C=C([O-])C12CC3CC(CC(C3)C1)C2)C(F)(F)F ZINC000005898730 303565100 /nfs/dbraw/zinc/56/51/00/303565100.db2.gz DLOXMVAITSLOPP-UHFFFAOYSA-N -1 3 274.282 3.293 50 0 CGAAHM C[C@@H](O[N-]C(=O)CCCc1ccccc1)c1ccccn1 ZINC000952964535 636775667 /nfs/dbraw/zinc/77/56/67/636775667.db2.gz SSXIAWVWNMLFMY-CQSZACIVSA-N -1 3 284.359 3.213 50 0 CGAAHM Cc1ccc(CCC(=O)Nc2ncccc2[O-])cc1Cl ZINC000095946968 185038603 /nfs/dbraw/zinc/03/86/03/185038603.db2.gz TVVNYZUUTADSAD-UHFFFAOYSA-N -1 3 290.750 3.320 50 0 CGAAHM CCN(CC)Cc1oc(C(C)(C)C)cc1C(=O)[O-] ZINC000000054310 368279706 /nfs/dbraw/zinc/27/97/06/368279706.db2.gz KZVAPHZJHSDVOC-UHFFFAOYSA-N -1 3 253.342 3.117 50 0 CGAAHM CCCc1cc(=O)[n-]c(Nc2cccc(Cl)c2)n1 ZINC000000113535 368293759 /nfs/dbraw/zinc/29/37/59/368293759.db2.gz WZKFCUQBDYVYHO-UHFFFAOYSA-N -1 3 263.728 3.119 50 0 CGAAHM CCOc1ccc2c(C)c(C(=O)[O-])oc2c1OCC ZINC000000186286 368311657 /nfs/dbraw/zinc/31/16/57/368311657.db2.gz KSMNICDRZDYPNA-UHFFFAOYSA-N -1 3 264.277 3.237 50 0 CGAAHM COC(=O)/C(=C/c1ccccc1)c1ccc([O-])cc1 ZINC000000330190 368341853 /nfs/dbraw/zinc/34/18/53/368341853.db2.gz GAXCIJYKBZIBSR-RVDMUPIBSA-N -1 3 254.285 3.106 50 0 CGAAHM COc1ccc2c(c1)O/C(=C/c1ccccc1[O-])C2=O ZINC000001021614 368400395 /nfs/dbraw/zinc/40/03/95/368400395.db2.gz ICMWTPVWUOBMQZ-OVCLIPMQSA-N -1 3 268.268 3.017 50 0 CGAAHM Nc1ccc(S(=O)(=O)[N-]c2cccc3ccccc32)cc1 ZINC000001605962 368423927 /nfs/dbraw/zinc/42/39/27/368423927.db2.gz NVJZWPSLOFRBLF-UHFFFAOYSA-N -1 3 298.367 3.223 50 0 CGAAHM C[C@@H]1CCc2c(sc3[n-]c(-c4ccco4)nc(=O)c23)C1 ZINC000003100285 368491126 /nfs/dbraw/zinc/49/11/26/368491126.db2.gz VLCJMCQJWMQNEE-MRVPVSSYSA-N -1 3 286.356 3.369 50 0 CGAAHM O=C(Nc1c(Cl)cccc1Cl)c1[n-]nnc1Cl ZINC000004397043 368546027 /nfs/dbraw/zinc/54/60/27/368546027.db2.gz LAFKUVDEFABBCM-UHFFFAOYSA-N -1 3 291.525 3.017 50 0 CGAAHM O=C(Nc1c(Cl)cccc1Cl)c1nn[n-]c1Cl ZINC000004397043 368546032 /nfs/dbraw/zinc/54/60/32/368546032.db2.gz LAFKUVDEFABBCM-UHFFFAOYSA-N -1 3 291.525 3.017 50 0 CGAAHM O=C(Nc1c(Cl)cccc1Cl)c1n[n-]nc1Cl ZINC000004397043 368546035 /nfs/dbraw/zinc/54/60/35/368546035.db2.gz LAFKUVDEFABBCM-UHFFFAOYSA-N -1 3 291.525 3.017 50 0 CGAAHM CCCc1cc(=O)[n-]c(Nc2ccc(C)c(Cl)c2)n1 ZINC000009701260 368576952 /nfs/dbraw/zinc/57/69/52/368576952.db2.gz BBPMNVBJPJJXHT-UHFFFAOYSA-N -1 3 277.755 3.428 50 0 CGAAHM CCc1nc(-c2ccccc2[O-])n(-c2ccccc2)n1 ZINC000013126395 368644250 /nfs/dbraw/zinc/64/42/50/368644250.db2.gz HHPYFSKDDVZFBC-UHFFFAOYSA-N -1 3 265.316 3.202 50 0 CGAAHM COc1ccc(-c2c[nH]nc2-c2ccc(OC)cc2[O-])cc1 ZINC000018046717 368737196 /nfs/dbraw/zinc/73/71/96/368737196.db2.gz HSFFXTIWNUXDGF-UHFFFAOYSA-N -1 3 296.326 3.467 50 0 CGAAHM O=C([N-]c1nnc(CCc2ccccc2)s1)c1ccco1 ZINC000017207115 368729765 /nfs/dbraw/zinc/72/97/65/368729765.db2.gz OWOWSASWQGANHX-UHFFFAOYSA-N -1 3 299.355 3.169 50 0 aggregator CGAAHM O=C(N[C@@H]1CCC[C@@H](C(F)(F)F)C1)c1ccccc1[O-] ZINC000023386920 368821570 /nfs/dbraw/zinc/82/15/70/368821570.db2.gz XSJRUKQWUYYRMF-NXEZZACHSA-N -1 3 287.281 3.243 50 0 CGAAHM Cc1nsc([N-]C(=O)c2oc3ccc(F)cc3c2C)n1 ZINC000027583278 368872986 /nfs/dbraw/zinc/87/29/86/368872986.db2.gz ZYPZUOXAHIEEGX-UHFFFAOYSA-N -1 3 291.307 3.293 50 0 CGAAHM Cc1nonc1[N-]C(=O)c1sc2ccccc2c1Cl ZINC000027793418 368875046 /nfs/dbraw/zinc/87/50/46/368875046.db2.gz UDTYSGIBHGTRGV-UHFFFAOYSA-N -1 3 293.735 3.498 50 0 CGAAHM CC(=O)c1csc([N-]c2ncnc3ccccc32)n1 ZINC000031949203 368920576 /nfs/dbraw/zinc/92/05/76/368920576.db2.gz JFAOULMXRQHQHF-UHFFFAOYSA-N -1 3 270.317 3.033 50 0 CGAAHM Cc1ccc(NC(=O)c2ccc[nH]c2=S)c([O-])c1 ZINC000058377730 369565658 /nfs/dbraw/zinc/56/56/58/369565658.db2.gz WYTRJZCCOPRISK-UHFFFAOYSA-N -1 3 260.318 3.011 50 0 CGAAHM CCc1cnc(C)nc1N[C@H](C)c1ccc([O-])c(F)c1 ZINC000065493225 369679535 /nfs/dbraw/zinc/67/95/35/369679535.db2.gz GAWKTVQIVGJOTM-SECBINFHSA-N -1 3 275.327 3.365 50 0 CGAAHM Cn1cc(C=Cc2cc(=O)[n-]c(C3CC3)n2)c(C(C)(C)C)n1 ZINC000428309089 372185132 /nfs/dbraw/zinc/18/51/32/372185132.db2.gz SUVSIDYNKANHIM-FPLPWBNLSA-N -1 3 298.390 3.261 50 0 CGAAHM CCc1ccc([O-])c(C(=O)N(Cc2ccccn2)C2CC2)c1 ZINC000180335789 373990835 /nfs/dbraw/zinc/99/08/35/373990835.db2.gz STTBEXXIPTYBGL-UHFFFAOYSA-N -1 3 296.370 3.154 50 0 CGAAHM O=C(Nc1cc([O-])ccc1F)OCc1ccccc1 ZINC000261493640 190039040 /nfs/dbraw/zinc/03/90/40/190039040.db2.gz GKIXFKYNFKGYHO-UHFFFAOYSA-N -1 3 261.252 3.280 50 0 CGAAHM C[C@H](CO)SCc1cc([O-])cc(C(F)(F)F)c1 ZINC000585119138 378397097 /nfs/dbraw/zinc/39/70/97/378397097.db2.gz SYSVPSIZGIQHNU-SSDOTTSWSA-N -1 3 266.284 3.025 50 0 CGAAHM Cc1cc2nc(-c3cc(N)ccc3[O-])oc2cc1C ZINC000000154722 169556495 /nfs/dbraw/zinc/55/64/95/169556495.db2.gz JONUVAAJQWPMGU-UHFFFAOYSA-N -1 3 254.289 3.399 50 0 CGAAHM CCc1cc2c([n-]c(-c3ccc(C)o3)nc2=O)s1 ZINC000047681997 397634292 /nfs/dbraw/zinc/63/42/92/397634292.db2.gz CGCPBTKSWWLRAE-UHFFFAOYSA-N -1 3 260.318 3.115 50 0 CGAAHM CC(=O)Nc1ccccc1-c1nnc(-c2ccccc2[O-])o1 ZINC000006697481 170227010 /nfs/dbraw/zinc/22/70/10/170227010.db2.gz LFTZPVAFRZBRHG-UHFFFAOYSA-N -1 3 295.298 3.068 50 0 CGAAHM Cc1ccc(CNCc2ccc(C(=O)[O-])s2)cc1 ZINC000006806453 170245474 /nfs/dbraw/zinc/24/54/74/170245474.db2.gz DWICHGUERNOSLH-UHFFFAOYSA-N -1 3 261.346 3.045 50 0 CGAAHM Cc1ccc(C(=O)Nc2c(F)cccc2F)c([O-])c1 ZINC000020363058 171162317 /nfs/dbraw/zinc/16/23/17/171162317.db2.gz SUVPFDGWHMUFDT-UHFFFAOYSA-N -1 3 263.243 3.231 50 0 CGAAHM Cc1cccc(NC(=O)c2cc(-c3ccccn3)[n-]n2)c1 ZINC000021940817 171338112 /nfs/dbraw/zinc/33/81/12/171338112.db2.gz RMQGQFKWSHNVMY-UHFFFAOYSA-N -1 3 278.315 3.032 50 0 CGAAHM Cc1ccc(F)cc1NC(=O)c1c[n-]c2ccccc2c1=O ZINC000022234097 171380314 /nfs/dbraw/zinc/38/03/14/171380314.db2.gz CDVYOKROILYNTL-UHFFFAOYSA-N -1 3 296.301 3.228 50 0 CGAAHM Cc1ccc(F)cc1NC(=O)c1cnc2ccccc2c1[O-] ZINC000022234097 171380316 /nfs/dbraw/zinc/38/03/16/171380316.db2.gz CDVYOKROILYNTL-UHFFFAOYSA-N -1 3 296.301 3.228 50 0 CGAAHM O=C([N-]C1CCCCCC1)C(Cl)(Cl)Cl ZINC000004675191 303741907 /nfs/dbraw/zinc/74/19/07/303741907.db2.gz AAOJKFHYYJFIJH-UHFFFAOYSA-N -1 3 258.576 3.196 50 0 CGAAHM CCOC(=O)C(=C([O-])c1ccccc1)c1nc(C)cs1 ZINC000103543294 619010166 /nfs/dbraw/zinc/01/01/66/619010166.db2.gz ZIKDNDXZLRWWHI-OUKQBFOZSA-N -1 3 289.356 3.441 50 0 CGAAHM Cc1ccc(S(=O)(=O)[N-]c2cccc(C)c2C)cc1 ZINC000000130299 368297092 /nfs/dbraw/zinc/29/70/92/368297092.db2.gz NPHSDBOKJYJHBH-UHFFFAOYSA-N -1 3 275.373 3.413 50 0 CGAAHM CCOc1ccc(NC(=O)c2ccc([O-])cc2)cc1 ZINC000001434828 368414501 /nfs/dbraw/zinc/41/45/01/368414501.db2.gz NMZOKIYXMXQQCN-UHFFFAOYSA-N -1 3 257.289 3.043 50 0 CGAAHM O=C([N-]c1nccs1)c1c(F)c(F)c(F)c(F)c1F ZINC000003157535 368493688 /nfs/dbraw/zinc/49/36/88/368493688.db2.gz ICTCSOQTZGYUTP-UHFFFAOYSA-N -1 3 294.204 3.091 50 0 CGAAHM Cc1ccc(C(=O)c2cnc3c(F)cccc3c2[O-])cc1 ZINC000003906894 368523766 /nfs/dbraw/zinc/52/37/66/368523766.db2.gz TYGZOGGJUMOKOY-UHFFFAOYSA-N -1 3 281.286 3.207 50 0 CGAAHM C[C@@H](CCc1ccccc1)NC(=O)c1ccccc1[O-] ZINC000012401789 368611946 /nfs/dbraw/zinc/61/19/46/368611946.db2.gz QNUURRLNYVBKIY-ZDUSSCGKSA-N -1 3 269.344 3.143 50 0 CGAAHM O=C(Nc1ccccc1Br)c1ccc([O-])cc1 ZINC000019478634 368754287 /nfs/dbraw/zinc/75/42/87/368754287.db2.gz LOISWWDOSUZIIM-UHFFFAOYSA-N -1 3 292.132 3.407 50 0 CGAAHM Cc1cc(CSc2n[n-]c(-c3cccs3)n2)on1 ZINC000027432435 368871723 /nfs/dbraw/zinc/87/17/23/368871723.db2.gz NMSMCIBCMHXMPQ-UHFFFAOYSA-N -1 3 278.362 3.122 50 0 CGAAHM CCCCc1ccc2[n-]cc(C(=O)N3CCCC3)c(=O)c2c1 ZINC000049543423 369408075 /nfs/dbraw/zinc/40/80/75/369408075.db2.gz JLUFFQOYHIMKGY-UHFFFAOYSA-N -1 3 298.386 3.107 50 0 biogenic CGAAHM Cc1nc(-c2ccccc2OCC(C)C)cc(=O)[n-]1 ZINC000426442851 372159419 /nfs/dbraw/zinc/15/94/19/372159419.db2.gz HGCLFETTXGMQKU-UHFFFAOYSA-N -1 3 258.321 3.192 50 0 CGAAHM [O-]C(=NO[C@H]1CCCCO1)Nc1cc(F)cc(Cl)c1 ZINC000163024953 372442919 /nfs/dbraw/zinc/44/29/19/372442919.db2.gz GSGVKFQFNKDQCC-NSHDSACASA-N -1 3 288.706 3.059 50 0 CGAAHM O=C([N-]O[C@H]1CCCCO1)Nc1cc(F)cc(Cl)c1 ZINC000163024953 372442926 /nfs/dbraw/zinc/44/29/26/372442926.db2.gz GSGVKFQFNKDQCC-NSHDSACASA-N -1 3 288.706 3.059 50 0 CGAAHM [O-]c1cc(O)ccc1C=NNc1cccc(Cl)c1 ZINC000254301932 377705721 /nfs/dbraw/zinc/70/57/21/377705721.db2.gz NHBZWVPRLMYCJX-UHFFFAOYSA-N -1 3 262.696 3.197 50 0 CGAAHM C[C@H]1CCc2sc3[n-]c(=S)nc(N)c3c2C1 ZINC000005954815 170162132 /nfs/dbraw/zinc/16/21/32/170162132.db2.gz FTCXBMIKASGZCC-YFKPBYRVSA-N -1 3 251.380 3.061 50 0 CGAAHM Cc1ccc(NC(=O)c2ccc(N(C)C)cc2)c([O-])c1 ZINC000008720721 170349229 /nfs/dbraw/zinc/34/92/29/170349229.db2.gz QCEPNMBFESQFIN-UHFFFAOYSA-N -1 3 270.332 3.019 50 0 CGAAHM O=C([N-]c1nnc(-c2ccco2)s1)c1cccs1 ZINC000009349956 170373925 /nfs/dbraw/zinc/37/39/25/170373925.db2.gz WXRQPPZMYMGBLI-UHFFFAOYSA-N -1 3 277.330 3.112 50 0 CGAAHM COc1ccc([N-]c2nc(-c3ccccc3)no2)c(OC)c1 ZINC000015770735 170676554 /nfs/dbraw/zinc/67/65/54/170676554.db2.gz KQOAZDGSDKJNFO-UHFFFAOYSA-N -1 3 297.314 3.497 50 0 CGAAHM Cc1ccccc1COc1ccc2c([O-])coc2c1 ZINC000040217200 174205581 /nfs/dbraw/zinc/20/55/81/174205581.db2.gz XOOBAAYLNXKLKL-UHFFFAOYSA-N -1 3 254.285 3.149 50 0 CGAAHM Cc1ccccc1NC(=O)c1cc2ccccc2o/c1=N\[O-] ZINC000004591482 281352098 /nfs/dbraw/zinc/35/20/98/281352098.db2.gz VFHOLTDDTRUJHR-ZPHPHTNESA-N -1 3 294.310 3.283 50 0 CGAAHM CN(Cc1ccccc1C(=O)[O-])[C@H](c1ccccn1)C1CC1 ZINC001506401190 937989729 /nfs/dbraw/zinc/98/97/29/937989729.db2.gz YQQGCXBLUBWXKW-KRWDZBQOSA-N -1 3 296.370 3.363 50 0 CGAAHM Cc1ncsc1C(=O)Nc1ccc(Cl)cc1[O-] ZINC000095974016 185049739 /nfs/dbraw/zinc/04/97/39/185049739.db2.gz HEVRWYLHZYXCRC-UHFFFAOYSA-N -1 3 268.725 3.063 50 0 CGAAHM CC(C)c1cc(C(=O)Nc2ccc(Cl)cc2[O-])n(C)n1 ZINC000095974004 185050273 /nfs/dbraw/zinc/05/02/73/185050273.db2.gz AITJCAMQVUFGAY-UHFFFAOYSA-N -1 3 293.754 3.155 50 0 CGAAHM CCOC(=O)c1sc(-c2ccccc2[O-])nc1C ZINC000068479943 345354372 /nfs/dbraw/zinc/35/43/72/345354372.db2.gz YWZUGQAIENWRMM-UHFFFAOYSA-N -1 3 263.318 3.001 50 0 CGAAHM Cc1csc(-c2c[nH]nc2-c2c([O-])cc(C)cc2O)n1 ZINC000000125058 368295659 /nfs/dbraw/zinc/29/56/59/368295659.db2.gz FHWJQZQSKLPDNT-UHFFFAOYSA-N -1 3 287.344 3.228 50 0 CGAAHM CCc1ccc([N-]S(=O)(=O)c2ccccc2C)cc1 ZINC000000383754 368354317 /nfs/dbraw/zinc/35/43/17/368354317.db2.gz JXKCYYPEELVYKU-UHFFFAOYSA-N -1 3 275.373 3.358 50 0 CGAAHM CCOc1ccc(S(=O)(=O)[N-]c2cccc(C)c2)cc1 ZINC000000433676 368365077 /nfs/dbraw/zinc/36/50/77/368365077.db2.gz XSBGSNGFQVTUNX-UHFFFAOYSA-N -1 3 291.372 3.195 50 0 CGAAHM CCCc1cc(=O)[n-]c(Nc2ccc(F)c(Cl)c2)n1 ZINC000000935710 368397231 /nfs/dbraw/zinc/39/72/31/368397231.db2.gz QELCRIXABJLALB-UHFFFAOYSA-N -1 3 281.718 3.259 50 0 CGAAHM O=C1C[C@H](c2ccc(Cl)cc2)c2c([O-])cc(O)cc2O1 ZINC000001387371 368408904 /nfs/dbraw/zinc/40/89/04/368408904.db2.gz PGQLWUARJSRWOT-LLVKDONJSA-N -1 3 290.702 3.192 50 0 CGAAHM NN=c1nc(C(F)F)cc(-c2ccc(Cl)cc2)[n-]1 ZINC000002554076 368463460 /nfs/dbraw/zinc/46/34/60/368463460.db2.gz DMKSNPDGGJFVQQ-UHFFFAOYSA-N -1 3 270.670 3.020 50 0 CGAAHM NN=c1nc(-c2ccc(Cl)cc2)cc(C(F)F)[n-]1 ZINC000002554076 368463467 /nfs/dbraw/zinc/46/34/67/368463467.db2.gz DMKSNPDGGJFVQQ-UHFFFAOYSA-N -1 3 270.670 3.020 50 0 CGAAHM Cc1[n-]n2c(nc(C)cc2=S)c1-c1ccccc1 ZINC000005562776 368562748 /nfs/dbraw/zinc/56/27/48/368562748.db2.gz RRVBUXJIPKDFMG-UHFFFAOYSA-N -1 3 255.346 3.302 50 0 CGAAHM O=c1[n-]cnc2c1C1(CCCCC1)Cc1ccccc1-2 ZINC000008742379 368575413 /nfs/dbraw/zinc/57/54/13/368575413.db2.gz PTSJRPANCVVSLC-UHFFFAOYSA-N -1 3 266.344 3.195 50 0 CGAAHM Cc1cc([N-]C(=O)[C@@H](C)Nc2ccc(Cl)cc2)on1 ZINC000011128987 368589015 /nfs/dbraw/zinc/58/90/15/368589015.db2.gz LOIJILWVNFKLQM-SECBINFHSA-N -1 3 279.727 3.076 50 0 CGAAHM O=C(Nc1ccccc1[O-])[C@H]1Cc2ccccc2S1 ZINC000011679916 368594136 /nfs/dbraw/zinc/59/41/36/368594136.db2.gz CJVDATYUKXFMLM-CQSZACIVSA-N -1 3 271.341 3.048 50 0 CGAAHM Clc1ccccc1COc1ccc(-c2nnn[n-]2)cc1 ZINC000006059705 368566438 /nfs/dbraw/zinc/56/64/38/368566438.db2.gz ICUFSOBJYFRUNN-UHFFFAOYSA-N -1 3 286.722 3.099 50 0 CGAAHM Clc1ccccc1COc1ccc(-c2nn[n-]n2)cc1 ZINC000006059705 368566442 /nfs/dbraw/zinc/56/64/42/368566442.db2.gz ICUFSOBJYFRUNN-UHFFFAOYSA-N -1 3 286.722 3.099 50 0 CGAAHM Cc1ccc([O-])c(C(=O)N[C@H](C)c2ccc(F)c(F)c2)c1 ZINC000012789808 368628411 /nfs/dbraw/zinc/62/84/11/368628411.db2.gz BMZLJYUBSYAIOX-SNVBAGLBSA-N -1 3 291.297 3.470 50 0 CGAAHM O=C(OCc1cc(-c2ccccc2)no1)c1ccc([O-])cc1 ZINC000012810821 368628512 /nfs/dbraw/zinc/62/85/12/368628512.db2.gz LSVOPPBXJVBLGX-UHFFFAOYSA-N -1 3 295.294 3.404 50 0 CGAAHM Cc1ccc([O-])c(C(=O)N(C)Cc2cccc(F)c2)c1 ZINC000015584622 368698204 /nfs/dbraw/zinc/69/82/04/368698204.db2.gz NOVHKWYZVDNVBW-UHFFFAOYSA-N -1 3 273.307 3.112 50 0 CGAAHM Cc1ccc([O-])c(C(=O)NCc2ccc(Cl)cc2)c1 ZINC000016024331 368705680 /nfs/dbraw/zinc/70/56/80/368705680.db2.gz YUTDPAKLHSGBOS-UHFFFAOYSA-N -1 3 275.735 3.284 50 0 CGAAHM Cc1ccccc1CS(=O)(=O)[N-]c1ccccc1F ZINC000016578938 368715864 /nfs/dbraw/zinc/71/58/64/368715864.db2.gz WOLWQNZTWHWTFH-UHFFFAOYSA-N -1 3 279.336 3.076 50 0 CGAAHM O=c1cc(C=Cc2ccccc2[O-])[nH]c2ccccc12 ZINC000015017100 368688301 /nfs/dbraw/zinc/68/83/01/368688301.db2.gz RSFHWIVWXRWHEP-MDZDMXLPSA-N -1 3 263.296 3.404 50 0 CGAAHM Cc1ccc(O[C@H](C)C(=O)Nc2ccc(C)cc2[O-])cc1 ZINC000017409856 368733599 /nfs/dbraw/zinc/73/35/99/368733599.db2.gz OGMOVVWKDVOPBQ-CYBMUJFWSA-N -1 3 285.343 3.415 50 0 CGAAHM Cc1ccc([O-])c(C(=O)NCc2ccccc2Cl)c1 ZINC000019993162 368792065 /nfs/dbraw/zinc/79/20/65/368792065.db2.gz YLRDCTAFTBKSLR-UHFFFAOYSA-N -1 3 275.735 3.284 50 0 CGAAHM CC1CCN(Cc2nc3c4ccccc4oc3c(=O)[n-]2)CC1 ZINC000038379343 369146047 /nfs/dbraw/zinc/14/60/47/369146047.db2.gz PCJMOHBHDIKAQX-UHFFFAOYSA-N -1 3 297.358 3.314 50 0 CGAAHM Cc1noc(C2CC2)c1NC([O-])=NOCc1ccccc1 ZINC000129634063 370996554 /nfs/dbraw/zinc/99/65/54/370996554.db2.gz PZUUKXKVHXRGPS-UHFFFAOYSA-N -1 3 287.319 3.114 50 0 CGAAHM Cc1noc(C2CC2)c1NC(=O)[N-]OCc1ccccc1 ZINC000129634063 370996556 /nfs/dbraw/zinc/99/65/56/370996556.db2.gz PZUUKXKVHXRGPS-UHFFFAOYSA-N -1 3 287.319 3.114 50 0 CGAAHM N[C@@H](C(=O)[O-])c1ccc(SCc2ccccc2)cc1 ZINC000228984174 376455499 /nfs/dbraw/zinc/45/54/99/376455499.db2.gz FUXOGTRQIOTEEA-CQSZACIVSA-N -1 3 273.357 3.063 50 0 CGAAHM O=C(N[C@@H]1CC[C@@H]2CCCC[C@H]2C1)c1ccc2n[n-]nc2c1 ZINC000247750201 377237893 /nfs/dbraw/zinc/23/78/93/377237893.db2.gz UFRFSIAESKBIQN-SGMGOOAPSA-N -1 3 298.390 3.047 50 0 CGAAHM COc1ccc([C@H](NCc2ncccc2[O-])C(C)C)cc1 ZINC000408516872 380015047 /nfs/dbraw/zinc/01/50/47/380015047.db2.gz IFFYSLBKRCIDFL-QGZVFWFLSA-N -1 3 286.375 3.283 50 0 CGAAHM [O-]c1ccc(OC(F)(F)F)c(Br)c1 ZINC000002559523 296591643 /nfs/dbraw/zinc/59/16/43/296591643.db2.gz GVPNWQKCKBFPBG-UHFFFAOYSA-N -1 3 257.005 3.053 50 0 CGAAHM CC[C@@H](C)Sc1nnc([N-]C(=O)c2ccco2)s1 ZINC000004731645 170007147 /nfs/dbraw/zinc/00/71/47/170007147.db2.gz NHLQKUVCUGONLD-SSDOTTSWSA-N -1 3 283.378 3.274 50 0 CGAAHM CCC(=O)Nc1cc(C)c([O-])c(-c2nc3ncccc3o2)c1 ZINC000008583729 170342168 /nfs/dbraw/zinc/34/21/68/170342168.db2.gz NAEPLUFLHUBXCF-UHFFFAOYSA-N -1 3 297.314 3.252 50 0 CGAAHM O=C(CCCSc1ccccc1)Nc1ncccc1[O-] ZINC000022263403 171382946 /nfs/dbraw/zinc/38/29/46/171382946.db2.gz ZWLXMCJLDWEAKP-UHFFFAOYSA-N -1 3 288.372 3.298 50 0 CGAAHM Cc1cc(Cl)cc(NC(=O)CCc2cscn2)c1[O-] ZINC000071909941 260274498 /nfs/dbraw/zinc/27/44/98/260274498.db2.gz ZWFIKQCHJPJGFQ-UHFFFAOYSA-N -1 3 296.779 3.382 50 0 CGAAHM Cc1cc([N-]C(=O)c2cc(-c3ccc(F)cc3)on2)no1 ZINC000002465491 280618484 /nfs/dbraw/zinc/61/84/84/280618484.db2.gz VOUVYMDWHRXKES-UHFFFAOYSA-N -1 3 287.250 3.029 50 0 CGAAHM Cc1[nH]c2ccccc2c1C(=O)Nc1ccccc1[O-] ZINC000157510942 525438697 /nfs/dbraw/zinc/43/86/97/525438697.db2.gz FKNUIWPSUGGCIB-UHFFFAOYSA-N -1 3 266.300 3.434 50 0 CGAAHM CCCc1cc(C[N-]c2nc(-c3ccccc3)no2)on1 ZINC000952970944 636776145 /nfs/dbraw/zinc/77/61/45/636776145.db2.gz QXCBUKPDLVSEBN-UHFFFAOYSA-N -1 3 284.319 3.289 50 0 CGAAHM