smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(NCc1cccc(O)c1O)C(=O)c1ccc([O-])cc1 ZINC001558160892 965239196 /nfs/dbraw/zinc/23/91/96/965239196.db2.gz BXQRPBLKRMARBP-UHFFFAOYSA-N -1 1 287.271 1.303 10 10 CDCEMM O=C(C1=CC(=O)CS1)N1CCC[C@@H](Cc2nn[n-]n2)C1 ZINC001349211536 966292179 /nfs/dbraw/zinc/29/21/79/966292179.db2.gz IBQAJDKXZFFRSO-QMMMGPOBSA-N -1 1 293.352 1.062 10 10 CDCEMM COCCC1(C)CN(C(=O)c2c(F)ccc(O)c2[O-])C1 ZINC000296204215 371660114 /nfs/dbraw/zinc/66/01/14/371660114.db2.gz VJBMQPWXIZXRBL-UHFFFAOYSA-N -1 1 283.299 1.736 10 10 CDCEMM CCCCC(CCCC)NC=C1C(=O)[N-]C(=S)NC1=O ZINC000059378009 379321557 /nfs/dbraw/zinc/32/15/57/379321557.db2.gz UIOBHCVPMOLAOD-UHFFFAOYSA-N -1 1 297.424 1.740 10 10 CDCEMM COc1c(C)c2c([n-]c1=O)C(=O)c1ccccc1C2=O ZINC000014586981 560222522 /nfs/dbraw/zinc/22/25/22/560222522.db2.gz AZTABGJRYQJTCL-UHFFFAOYSA-N -1 1 269.256 1.467 10 10 biogenic,in-vitro CDCEMM O=C(COC(=O)C1(C(F)F)CC1)c1ccc([O-])c(O)c1 ZINC000830013123 678052323 /nfs/dbraw/zinc/05/23/23/678052323.db2.gz FQAZXVCHQZUWNQ-UHFFFAOYSA-N -1 1 286.230 1.869 10 10 CDCEMM NC(=O)N[C@@H]1CCN(Cc2cc(Cl)cc(F)c2[O-])C1 ZINC000775745581 678100511 /nfs/dbraw/zinc/10/05/11/678100511.db2.gz YBUMHESSEXQUPK-SECBINFHSA-N -1 1 287.722 1.427 10 10 CDCEMM O=[N+]([O-])c1cc(Cl)cc(C[N@H+]2CC[C@@]3(O)C[C@H]3C2)c1[O-] ZINC000827290497 678471201 /nfs/dbraw/zinc/47/12/01/678471201.db2.gz HFYSGYVCAPARGM-TVQRCGJNSA-N -1 1 298.726 1.911 10 10 CDCEMM O=C(c1c(F)ccc(O)c1[O-])N1CCO[C@H](C2CCC2)C1 ZINC000839809582 678745571 /nfs/dbraw/zinc/74/55/71/678745571.db2.gz ZQPCUAHIORRHPZ-LBPRGKRZSA-N -1 1 295.310 1.878 10 10 CDCEMM C[C@@H]1COCC[C@@H]1C(=O)OCC(=O)c1ccc([O-])c(O)c1 ZINC000785004549 679203427 /nfs/dbraw/zinc/20/34/27/679203427.db2.gz KTIMJEFLFIRBCJ-KOLCDFICSA-N -1 1 294.303 1.496 10 10 CDCEMM COC(=O)C1=CC[C@H](NC(=O)c2c(F)ccc(O)c2[O-])C1 ZINC000863936196 679651456 /nfs/dbraw/zinc/65/14/56/679651456.db2.gz HDPXAJJOCIICLG-QMMMGPOBSA-N -1 1 295.266 1.229 10 10 CDCEMM CCC[C@@H](NC(N)=O)C(=O)NCc1cccc(Cl)c1[O-] ZINC001647830188 1169060291 /nfs/dbraw/zinc/06/02/91/1169060291.db2.gz MRWUTLDWSJACIW-SNVBAGLBSA-N -1 1 299.758 1.499 10 10 CDCEMM C[C@@]1(NC(=O)NCc2cccc(Cl)c2[O-])CCOC1=O ZINC001346946099 965307115 /nfs/dbraw/zinc/30/71/15/965307115.db2.gz PNQYCUIBEPLAJF-CYBMUJFWSA-N -1 1 298.726 1.550 10 10 CDCEMM O=C(NCc1cccc(Cl)c1[O-])[C@@H](O)c1cccnc1 ZINC001457038564 969095106 /nfs/dbraw/zinc/09/51/06/969095106.db2.gz XDDAOOMHGFSZNH-ZDUSSCGKSA-N -1 1 292.722 1.790 10 10 CDCEMM Cc1cc(=O)[n-]c(SCCc2ccc(N)cc2)n1 ZINC000035677456 172347985 /nfs/dbraw/zinc/34/79/85/172347985.db2.gz ZJNMPVJADSCOAM-UHFFFAOYSA-N -1 1 261.350 1.995 10 10 CDCEMM O=C(NC[C@@H]1CC2(CCC2)CO1)c1c(F)ccc(O)c1[O-] ZINC000899424022 622246837 /nfs/dbraw/zinc/24/68/37/622246837.db2.gz GVFTUASKNUHPMN-VIFPVBQESA-N -1 1 295.310 1.926 10 10 CDCEMM C[C@@H](CC(=O)NCc1cccc(Cl)c1[O-])NC(N)=O ZINC001640404488 1167021177 /nfs/dbraw/zinc/02/11/77/1167021177.db2.gz BJHGKEZMUCLEBY-ZETCQYMHSA-N -1 1 285.731 1.109 10 10 CDCEMM C[C@@H](NC(=O)c1c([O-])c(O)ccc1F)c1nccn1C ZINC001472600709 970673825 /nfs/dbraw/zinc/67/38/25/970673825.db2.gz LCCJYQRPELXCCY-SSDOTTSWSA-N -1 1 279.271 1.461 10 10 CDCEMM CC(=O)C(=O)CSc1nc(C2CC2)cc(=O)[n-]1 ZINC000289520078 519358209 /nfs/dbraw/zinc/35/82/09/519358209.db2.gz CZNMWMWXCRKFMT-UHFFFAOYSA-N -1 1 252.295 1.310 10 10 CDCEMM CC[N@H+](CC(=O)OC)Cc1c(O)ccc2ccncc21 ZINC000728709612 574643026 /nfs/dbraw/zinc/64/30/26/574643026.db2.gz UDGOYUJZGLQJOI-UHFFFAOYSA-N -1 1 274.320 1.935 10 10 CDCEMM O=C(NCc1ccccc1O)c1nc2ccccc2c(=O)[n-]1 ZINC000748324497 576905686 /nfs/dbraw/zinc/90/56/86/576905686.db2.gz GCJYLJQIZNAQAO-UHFFFAOYSA-N -1 1 295.298 1.559 10 10 CDCEMM O=C(NCC(O)(C1CC1)C1CC1)c1c(F)ccc(O)c1[O-] ZINC000857326810 692173595 /nfs/dbraw/zinc/17/35/95/692173595.db2.gz HDTSVXABHWGDLU-UHFFFAOYSA-N -1 1 295.310 1.518 10 10 CDCEMM C[C@@H](C(=O)OCC(=O)c1ccc([O-])c(O)c1)[C@@H]1CCCO1 ZINC000923052730 692651544 /nfs/dbraw/zinc/65/15/44/692651544.db2.gz RRYKIXWXDCPTPM-OTYXRUKQSA-N -1 1 294.303 1.639 10 10 CDCEMM Cc1cc(CC(=O)Nc2nnn[n-]2)c(C)n1-c1ccccc1 ZINC001618459508 1165632208 /nfs/dbraw/zinc/63/22/08/1165632208.db2.gz GYWLTXCDXBFPAM-UHFFFAOYSA-N -1 1 296.334 1.788 10 10 CDCEMM Cc1cc(CC(=O)Nc2nn[n-]n2)c(C)n1-c1ccccc1 ZINC001618459508 1165632211 /nfs/dbraw/zinc/63/22/11/1165632211.db2.gz GYWLTXCDXBFPAM-UHFFFAOYSA-N -1 1 296.334 1.788 10 10 CDCEMM O=C(NCc1cccc(Cl)c1[O-])c1cnns1 ZINC001640402336 1167021894 /nfs/dbraw/zinc/02/18/94/1167021894.db2.gz QGMCZKGNAJOODD-UHFFFAOYSA-N -1 1 269.713 1.827 10 10 CDCEMM O=C(Cc1nc[nH]n1)NCc1cccc(Cl)c1[O-] ZINC001647829990 1169060500 /nfs/dbraw/zinc/06/05/00/1169060500.db2.gz CJIUKDMCSFURST-UHFFFAOYSA-N -1 1 266.688 1.023 10 10 CDCEMM C[C@@H](O)C(C)(C)CNC(=O)c1c(F)ccc(O)c1[O-] ZINC001651250409 1171308385 /nfs/dbraw/zinc/30/83/85/1171308385.db2.gz CRCPINLCICXNQN-SSDOTTSWSA-N -1 1 271.288 1.374 10 10 CDCEMM CCn1cc(CNC(=O)c2c(F)ccc(O)c2[O-])cn1 ZINC001654558201 1171620755 /nfs/dbraw/zinc/62/07/55/1171620755.db2.gz DVWLQCLYKHTIDT-UHFFFAOYSA-N -1 1 279.271 1.383 10 10 CDCEMM O=C(Cc1ccc(O)c(O)c1)[N-]O[C@H]1CCCCO1 ZINC001598078395 1174306213 /nfs/dbraw/zinc/30/62/13/1174306213.db2.gz ZSQUQXDBNITKQJ-ZDUSSCGKSA-N -1 1 267.281 1.215 10 10 CDCEMM COC(C)(C)C(=O)OCC(=O)c1ccc([O-])c(O)c1 ZINC000783566940 723547112 /nfs/dbraw/zinc/54/71/12/723547112.db2.gz ZAMXWAAHCUGERV-UHFFFAOYSA-N -1 1 268.265 1.249 10 10 CDCEMM O=[N+]([O-])c1cc(Cl)cc(CN2CC(CCO)C2)c1[O-] ZINC000839139864 723675541 /nfs/dbraw/zinc/67/55/41/723675541.db2.gz GWPSHKHYQZKRIF-UHFFFAOYSA-N -1 1 286.715 1.768 10 10 CDCEMM C[C@H]1CN(C(=O)c2c([O-])c(O)ccc2F)C[C@H](C)C1O ZINC000857318075 723677892 /nfs/dbraw/zinc/67/78/92/723677892.db2.gz XXAXQAUXSZFYHX-YUMQZZPRSA-N -1 1 283.299 1.326 10 10 CDCEMM CCOC(=O)CC(C)(C)CC(=O)C(=O)c1cnncc1[O-] ZINC001297562156 955049785 /nfs/dbraw/zinc/04/97/85/955049785.db2.gz DJRGYRNUBACZOM-UHFFFAOYSA-N -1 1 294.307 1.304 10 10 CDCEMM CN(C)c1ccc(/C=C2\NC(=S)[N-]C2=O)cc1[N+](=O)[O-] ZINC000005031492 170058271 /nfs/dbraw/zinc/05/82/71/170058271.db2.gz IVOKUCWCYRBHJA-YVMONPNESA-N -1 1 292.320 1.006 10 10 CDCEMM CC1(CNC(=O)c2c(F)ccc(O)c2[O-])OCCCO1 ZINC000295798201 520726822 /nfs/dbraw/zinc/72/68/22/520726822.db2.gz VSTZXTZSCDUYFQ-UHFFFAOYSA-N -1 1 285.271 1.120 10 10 CDCEMM C[C@@H]1CC[C@@H](O)CN1C(=O)c1c([O-])c(O)ccc1F ZINC000817768170 695887713 /nfs/dbraw/zinc/88/77/13/695887713.db2.gz HPEWASQYZNXCGI-HTQZYQBOSA-N -1 1 269.272 1.222 10 10 CDCEMM Cc1nnc([C@H](C)NC(=O)c2c(F)ccc(O)c2[O-])o1 ZINC001641374147 1167101131 /nfs/dbraw/zinc/10/11/31/1167101131.db2.gz KHOOSDFBFWYYBM-YFKPBYRVSA-N -1 1 281.243 1.419 10 10 CDCEMM O=C(/C=C\C1CC1)OCC(=O)c1ccc([O-])c(O)c1 ZINC000783909585 723772133 /nfs/dbraw/zinc/77/21/33/723772133.db2.gz JQQPJGKZZHYPOP-UTCJRWHESA-N -1 1 262.261 1.790 10 10 CDCEMM Cc1noc(C2CN(C(=O)c3c(F)ccc(O)c3[O-])C2)n1 ZINC001472556222 970662782 /nfs/dbraw/zinc/66/27/82/970662782.db2.gz HAUPVJYNGQCBTO-UHFFFAOYSA-N -1 1 293.254 1.168 10 10 CDCEMM Nc1cccc(C(=O)Nc2cc(=O)n(-c3ccccc3)[n-]2)c1 ZINC000003152404 283674714 /nfs/dbraw/zinc/67/47/14/283674714.db2.gz VXOVDLIFLAUDDK-UHFFFAOYSA-N -1 1 294.314 1.749 10 10 CDCEMM O=C(c1c(F)ccc(O)c1[O-])N1CCC[C@@]2(CCOC2)C1 ZINC000839788700 726390123 /nfs/dbraw/zinc/39/01/23/726390123.db2.gz MNLHZJYYTKPESW-OAHLLOKOSA-N -1 1 295.310 1.880 10 10 CDCEMM O=C([O-])c1cc(NS(=O)(=O)c2cccnc2)ccc1O ZINC000019512278 727351428 /nfs/dbraw/zinc/35/14/28/727351428.db2.gz SNOBHOSXSZQQEO-UHFFFAOYSA-N -1 1 294.288 1.286 10 10 CDCEMM O=C(COC(=O)C1(CF)CCC1)c1ccc([O-])c(O)c1 ZINC001326051243 954196844 /nfs/dbraw/zinc/19/68/44/954196844.db2.gz QATSIDRWGHOWNK-UHFFFAOYSA-N -1 1 282.267 1.964 10 10 CDCEMM O=C(Nc1nn[n-]n1)c1cc2cc(O)c(O)cc2s1 ZINC001293898432 954426668 /nfs/dbraw/zinc/42/66/68/954426668.db2.gz ASJJUCUWDMVIQY-UHFFFAOYSA-N -1 1 277.265 1.078 10 10 CDCEMM CCN(CCS(C)(=O)=O)Cc1cccc(F)c1[O-] ZINC000272251280 365153213 /nfs/dbraw/zinc/15/32/13/365153213.db2.gz CAPUOBGAAVDHLV-UHFFFAOYSA-N -1 1 275.345 1.398 10 10 CDCEMM CCN1C(=O)/C(=C\c2cccs2)C(=O)[N-]C1=S ZINC000005926702 170156477 /nfs/dbraw/zinc/15/64/77/170156477.db2.gz JSGKBJUGJNNJTQ-VURMDHGXSA-N -1 1 266.347 1.395 10 10 CDCEMM O=C1c2c(O)cc([O-])cc2OC[C@H]1c1ccc(O)c(O)c1 ZINC000014758887 560099479 /nfs/dbraw/zinc/09/94/79/560099479.db2.gz DYLLIDCIKLUGBZ-VIFPVBQESA-N -1 1 288.255 1.868 10 10 endogenous,in-man CDCEMM CC(C)[C@H](O)CCNC(=O)c1c(F)ccc(O)c1[O-] ZINC001638417624 1166845791 /nfs/dbraw/zinc/84/57/91/1166845791.db2.gz XFDPZVAPAIYLEF-SECBINFHSA-N -1 1 271.288 1.374 10 10 CDCEMM O=C(CCC(F)F)OCC(=O)c1ccc([O-])c(O)c1 ZINC000796010285 729223804 /nfs/dbraw/zinc/22/38/04/729223804.db2.gz FEHFWVDDDBDLIG-UHFFFAOYSA-N -1 1 274.219 1.869 10 10 CDCEMM O=C1[N-]C(=S)S/C1=C\c1cnn(-c2ccccc2)n1 ZINC000018901948 729937619 /nfs/dbraw/zinc/93/76/19/729937619.db2.gz MCWNBNPZIGGJMU-POHAHGRESA-N -1 1 288.357 1.756 10 10 CDCEMM Cc1cnc(C(=O)NCc2c(O)cccc2O)c([O-])c1 ZINC001639292664 1166922655 /nfs/dbraw/zinc/92/26/55/1166922655.db2.gz MALPOEXASHQORW-UHFFFAOYSA-N -1 1 274.276 1.437 10 10 CDCEMM CNC(=O)[C@H]1CCC[N@@H+]1Cc1cc(Cl)ccc1O ZINC000133591717 930419048 /nfs/dbraw/zinc/41/90/48/930419048.db2.gz SEESJAFTNNVWJL-LLVKDONJSA-N -1 1 268.744 1.756 10 10 CDCEMM Cc1cnc(SCC(=O)c2ccc(O)c(O)c2)[n-]c1=O ZINC000380685932 1187261936 /nfs/dbraw/zinc/26/19/36/1187261936.db2.gz KXKBVLOFUHRQOK-UHFFFAOYSA-N -1 1 292.316 1.877 10 10 CDCEMM C[C@@H]1C[C@H](C(=O)OCC(=O)c2ccc([O-])c(O)c2)[C@@H](C)O1 ZINC000869655045 732969990 /nfs/dbraw/zinc/96/99/90/732969990.db2.gz VOJQTMNCRMRIJL-KKZNHRDASA-N -1 1 294.303 1.637 10 10 CDCEMM O=C([O-])[C@@H]1CS[C@H](c2cccc(Cl)c2[O-])[NH2+]1 ZINC000083242760 178367520 /nfs/dbraw/zinc/36/75/20/178367520.db2.gz IGAXAOLEMZRKEL-IONNQARKSA-N -1 1 259.714 1.834 10 10 CDCEMM O=C(N[C@@H]1CCCOC1)c1c(F)ccc(O)c1[O-] ZINC000295045995 371122789 /nfs/dbraw/zinc/12/27/89/371122789.db2.gz JNLUGMUYJNCXMJ-SSDOTTSWSA-N -1 1 255.245 1.146 10 10 CDCEMM O=C(NCCOc1cccnc1)c1c(F)ccc(O)c1[O-] ZINC001650805221 1171258290 /nfs/dbraw/zinc/25/82/90/1171258290.db2.gz YGOIZJKMCUVCJT-UHFFFAOYSA-N -1 1 292.266 1.441 10 10 CDCEMM CCN(CC(=O)NC)Cc1ccc(F)c(F)c1[O-] ZINC000703601047 735477390 /nfs/dbraw/zinc/47/73/90/735477390.db2.gz ZWEBHNPOVZSDSB-UHFFFAOYSA-N -1 1 258.268 1.238 10 10 CDCEMM Cc1nnc([C@@H](C)NCc2ccc(F)c(F)c2[O-])[nH]1 ZINC000703286573 734873054 /nfs/dbraw/zinc/87/30/54/734873054.db2.gz PHGHZKXGXDPKJN-ZCFIWIBFSA-N -1 1 268.267 1.948 10 10 CDCEMM O=C(N[C@@H]1C[C@@H](O)C12CCC2)c1c([O-])c(O)ccc1F ZINC000857326432 735027895 /nfs/dbraw/zinc/02/78/95/735027895.db2.gz BHWCMOOVCBEXAO-NXEZZACHSA-N -1 1 281.283 1.270 10 10 CDCEMM CC(=O)c1cc(F)cc(C[N@@H+]2CCC[C@@](O)(CO)C2)c1O ZINC000313686974 736054459 /nfs/dbraw/zinc/05/44/59/736054459.db2.gz DMLRLJIPLYJIKD-HNNXBMFYSA-N -1 1 297.326 1.053 10 10 CDCEMM COc1ccc(O)c([C@H](C)NC(=O)c2ccc([O-])cn2)c1 ZINC001545683839 926753273 /nfs/dbraw/zinc/75/32/73/926753273.db2.gz BUQFJWTYLPPAQN-VIFPVBQESA-N -1 1 288.303 1.992 10 10 CDCEMM O=C(Nc1cc(=O)n(-c2ccccc2)[n-]1)c1ccco1 ZINC000005483443 170104019 /nfs/dbraw/zinc/10/40/19/170104019.db2.gz LKTJFWCUKJUJEK-UHFFFAOYSA-N -1 1 269.260 1.760 10 10 CDCEMM C[C@H](NCc1ccc(F)c(F)c1[O-])C1N=NC(=O)N1C ZINC000895169064 619401015 /nfs/dbraw/zinc/40/10/15/619401015.db2.gz GRVDZMBVYRPDKT-LURJTMIESA-N -1 1 284.266 1.355 10 10 CDCEMM O=C(NC[C@@H]1C=C[C@H]2C[C@@H]1CO2)c1c(F)ccc(O)c1[O-] ZINC000900692431 623377862 /nfs/dbraw/zinc/37/78/62/623377862.db2.gz XGALYKPQDRFQTJ-AEJSXWLSSA-N -1 1 293.294 1.558 10 10 CDCEMM O=C(NCc1cccc(O)c1O)c1ncccc1[O-] ZINC001644711035 1167342139 /nfs/dbraw/zinc/34/21/39/1167342139.db2.gz PBYMGZRCDHDMHQ-UHFFFAOYSA-N -1 1 260.249 1.128 10 10 CDCEMM COc1cccc(CNC(=O)c2ccc([O-])cn2)c1O ZINC001294937755 954580575 /nfs/dbraw/zinc/58/05/75/954580575.db2.gz RSQDSZUAPMUMNM-UHFFFAOYSA-N -1 1 274.276 1.431 10 10 CDCEMM O=C(NCc1ccc(O)cc1O)c1ccc([O-])cc1F ZINC001451773833 968005917 /nfs/dbraw/zinc/00/59/17/968005917.db2.gz ZGNYHLLLJSLLCH-UHFFFAOYSA-N -1 1 277.251 1.873 10 10 CDCEMM O=C(NCCc1ccc(=O)[nH]c1)c1c(F)ccc(O)c1[O-] ZINC001457806297 969221905 /nfs/dbraw/zinc/22/19/05/969221905.db2.gz NXDMYGYAHKSQQG-UHFFFAOYSA-N -1 1 292.266 1.310 10 10 CDCEMM Cc1ccc(CNC(=O)c2c(F)ccc(O)c2[O-])nc1 ZINC001654658517 1171627780 /nfs/dbraw/zinc/62/77/80/1171627780.db2.gz OHSFSDUNJSXVDP-UHFFFAOYSA-N -1 1 276.267 1.870 10 10 CDCEMM CN(C(=O)c1c(F)ccc(O)c1[O-])[C@H]1CCOC1 ZINC000295105631 371130767 /nfs/dbraw/zinc/13/07/67/371130767.db2.gz ZMDOETBSBKPUFZ-ZETCQYMHSA-N -1 1 255.245 1.098 10 10 CDCEMM C[C@H]1CN(Cc2c([O-])cccc2Cl)CCS1(=O)=O ZINC000271190887 391290842 /nfs/dbraw/zinc/29/08/42/391290842.db2.gz PHYATHMORFSRIY-VIFPVBQESA-N -1 1 289.784 1.665 10 10 CDCEMM C[C@H]1CN(Cc2cccc(F)c2[O-])C[C@H](C)S1(=O)=O ZINC000290790929 524628934 /nfs/dbraw/zinc/62/89/34/524628934.db2.gz DOJURSCTVRYYTG-UWVGGRQHSA-N -1 1 287.356 1.539 10 10 CDCEMM COc1cccc(CNC(=O)c2ncc(C)cc2[O-])c1O ZINC000779000968 740412786 /nfs/dbraw/zinc/41/27/86/740412786.db2.gz NNNCCWUNVUCUHA-UHFFFAOYSA-N -1 1 288.303 1.740 10 10 CDCEMM O=C(Nc1ccc[nH]c1=O)c1c([O-])c(O)ccc1F ZINC001558921010 965377335 /nfs/dbraw/zinc/37/73/35/965377335.db2.gz ABDSQAZMSFIOKH-UHFFFAOYSA-N -1 1 264.212 1.590 10 10 CDCEMM O=S1(=O)CCCN(Cc2cccc(F)c2[O-])CC1 ZINC000226565104 329261287 /nfs/dbraw/zinc/26/12/87/329261287.db2.gz JZJQCWNOAQRHJA-UHFFFAOYSA-N -1 1 273.329 1.152 10 10 CDCEMM COC(=O)CCCCNC(=O)c1c(F)ccc(O)c1[O-] ZINC000276544487 523002655 /nfs/dbraw/zinc/00/26/55/523002655.db2.gz GSQVHEDGOSTFKW-UHFFFAOYSA-N -1 1 285.271 1.310 10 10 CDCEMM Cc1nc(CN(C)C(=O)c2c(F)ccc(O)c2[O-])no1 ZINC000276579525 526837066 /nfs/dbraw/zinc/83/70/66/526837066.db2.gz OIRMPMASZWDVAY-UHFFFAOYSA-N -1 1 281.243 1.201 10 10 CDCEMM O=C(c1c([O-])c(O)ccc1F)N1CC[C@H]([C@H]2CCCO2)C1 ZINC000899625635 622330379 /nfs/dbraw/zinc/33/03/79/622330379.db2.gz CMEKYNBXHXQTDF-JOYOIKCWSA-N -1 1 295.310 1.878 10 10 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/nfs/dbraw/zinc/25/82/18/1171258218.db2.gz ZDZPDXULUNEKQI-UHFFFAOYSA-N -1 1 285.263 1.624 10 10 CDCEMM CC1(C)CC[C@@H](C(=O)OCC(=O)c2ccc([O-])c(O)c2)O1 ZINC000785244640 898812881 /nfs/dbraw/zinc/81/28/81/898812881.db2.gz RRBNPAGSOYPSGL-ZDUSSCGKSA-N -1 1 294.303 1.781 10 10 CDCEMM O=C(c1c([O-])c(O)ccc1F)N1CC2(CC2(F)F)C1 ZINC000848389385 969059241 /nfs/dbraw/zinc/05/92/41/969059241.db2.gz DEYTUHYIQYTNTM-UHFFFAOYSA-N -1 1 273.210 1.718 10 10 CDCEMM Cc1cccnc1CCNC(=O)c1c(F)ccc(O)c1[O-] ZINC001472565913 970665243 /nfs/dbraw/zinc/66/52/43/970665243.db2.gz HLZAQISIGZLEGX-UHFFFAOYSA-N -1 1 290.294 1.913 10 10 CDCEMM O=C(N[C@H]1CCC2(C1)OCCO2)c1c(F)ccc(O)c1[O-] ZINC001650915014 1171269923 /nfs/dbraw/zinc/26/99/23/1171269923.db2.gz RPPRCYNIQZIAOO-QMMMGPOBSA-N -1 1 297.282 1.262 10 10 CDCEMM CC[C@@H](C)C(=O)Nc1cc(=O)n(-c2ccccc2)[n-]1 ZINC000008906569 170358445 /nfs/dbraw/zinc/35/84/45/170358445.db2.gz LHZQKYCRZHCIRC-SNVBAGLBSA-N -1 1 259.309 1.899 10 10 CDCEMM C[C@H](Cc1cccnc1)NC(=O)c1c(F)ccc(O)c1[O-] ZINC001458035656 969250295 /nfs/dbraw/zinc/25/02/95/969250295.db2.gz VNIXMLYVGBTFCS-SECBINFHSA-N -1 1 290.294 1.993 10 10 CDCEMM O=C(c1c(F)ccc(O)c1[O-])N1CCO[C@@H](C2CC2)C1 ZINC000828937100 677992348 /nfs/dbraw/zinc/99/23/48/677992348.db2.gz XIAZIESGYRZGHX-LLVKDONJSA-N -1 1 281.283 1.488 10 10 CDCEMM CC(=O)c1cc(Cl)cc(CN2CN(C)C(=O)[C@@H]2C)c1[O-] ZINC000830777277 678466496 /nfs/dbraw/zinc/46/64/96/678466496.db2.gz AFHLBDGGLFZZLY-QMMMGPOBSA-N -1 1 296.754 1.868 10 10 CDCEMM O=C(CCc1nn[n-]n1)NCc1c(O)ccc2ccccc21 ZINC001472085663 970564556 /nfs/dbraw/zinc/56/45/56/970564556.db2.gz ZRPYPNBJBCNRTJ-UHFFFAOYSA-N -1 1 297.318 1.308 10 10 CDCEMM Cn1cc(C(=O)NCc2cccc(Cl)c2[O-])n(C)c1=O ZINC001472317102 970619743 /nfs/dbraw/zinc/61/97/43/970619743.db2.gz VUUDSPIETQNKLC-UHFFFAOYSA-N -1 1 295.726 1.013 10 10 CDCEMM CN(C)c1ccc(C=C2SC(=O)[N-]C2=O)cc1[N+](=O)[O-] ZINC000059465079 359369979 /nfs/dbraw/zinc/36/99/79/359369979.db2.gz SRLNALPUIMDRQS-UXBLZVDNSA-N -1 1 293.304 1.985 10 10 CDCEMM CO[C@@H]1CN(C(=O)c2c(F)ccc(O)c2[O-])CC[C@H]1C ZINC000296027288 371567945 /nfs/dbraw/zinc/56/79/45/371567945.db2.gz RRZPKLPCJABHNQ-LDYMZIIASA-N -1 1 283.299 1.734 10 10 CDCEMM CNC(=O)[C@@H]1CCCN1Cc1cccc(Cl)c1[O-] ZINC000124557835 277242541 /nfs/dbraw/zinc/24/25/41/277242541.db2.gz YHKIVCFSFNWLPJ-NSHDSACASA-N -1 1 268.744 1.756 10 10 CDCEMM Cc1ccccc1[C@@H](C)NC=C1C(=O)[N-]C(=S)NC1=O ZINC000048392297 682301615 /nfs/dbraw/zinc/30/16/15/682301615.db2.gz UWCQFTAZIFUIKG-SECBINFHSA-N -1 1 289.360 1.060 10 10 CDCEMM C[C@H]1[C@H](CO)CCN1C(=O)c1c(F)ccc(O)c1[O-] ZINC001183324983 918450949 /nfs/dbraw/zinc/45/09/49/918450949.db2.gz QCTYDZNLVKZSIO-YUMQZZPRSA-N -1 1 269.272 1.080 10 10 CDCEMM O=S(=O)([N-]Cc1ccccc1O)c1ccns1 ZINC000717661539 931498463 /nfs/dbraw/zinc/49/84/63/931498463.db2.gz GLQKIBDCSDTXMA-UHFFFAOYSA-N -1 1 270.335 1.327 10 10 CDCEMM CCCn1cc(C=C2SC(=S)[N-]C2=O)cn1 ZINC000116608786 685025555 /nfs/dbraw/zinc/02/55/55/685025555.db2.gz SAFTXUZHIVINOA-YWEYNIOJSA-N -1 1 253.352 1.782 10 10 CDCEMM C[C@@H](NC(=O)CCc1nn[n-]n1)c1ccc(N(C)C)cc1 ZINC000867503590 685087595 /nfs/dbraw/zinc/08/75/95/685087595.db2.gz MTJMSQMLMOEBJV-SNVBAGLBSA-N -1 1 288.355 1.076 10 10 CDCEMM C[C@@H]1CN(C(=O)c2c([O-])c(O)ccc2F)C[C@@H](C)C1O ZINC000857318073 687807499 /nfs/dbraw/zinc/80/74/99/687807499.db2.gz XXAXQAUXSZFYHX-HTQZYQBOSA-N -1 1 283.299 1.326 10 10 CDCEMM CN(C)c1ccc(/C=C\CNC[C@@H](F)C(=O)[O-])cc1 ZINC001353945956 900136421 /nfs/dbraw/zinc/13/64/21/900136421.db2.gz QFCXUHKQHMQVSR-DHCBQETCSA-N -1 1 266.316 1.778 10 10 CDCEMM O=C(NCc1ccc(O)cc1O)c1c([O-])cccc1F ZINC001299575027 945562080 /nfs/dbraw/zinc/56/20/80/945562080.db2.gz WWHHYFAEKHYXSW-UHFFFAOYSA-N -1 1 277.251 1.873 10 10 CDCEMM O=C(NCc1cccc(Cl)c1[O-])c1n[nH]cc1F ZINC001457034343 969095541 /nfs/dbraw/zinc/09/55/41/969095541.db2.gz FAPAGAQEUOIJFS-UHFFFAOYSA-N -1 1 269.663 1.838 10 10 CDCEMM Cn1cc(C(=O)NCc2cccc(Cl)c2[O-])cn1 ZINC001457037327 969095802 /nfs/dbraw/zinc/09/58/02/969095802.db2.gz LGVNEDJSBYDSGT-UHFFFAOYSA-N -1 1 265.700 1.709 10 10 CDCEMM O=C(NCc1cc(O)ccc1O)c1ccc([O-])c(F)c1 ZINC001471661072 970458366 /nfs/dbraw/zinc/45/83/66/970458366.db2.gz GXXHHHADYAEEOJ-UHFFFAOYSA-N -1 1 277.251 1.873 10 10 CDCEMM Cc1nc(CNC(=O)c2c(F)ccc(O)c2[O-])[nH]c1C ZINC001654410178 1171608140 /nfs/dbraw/zinc/60/81/40/1171608140.db2.gz UMHIMAKLWDILEQ-UHFFFAOYSA-N -1 1 279.271 1.507 10 10 CDCEMM O=C(N[C@H]1CCCOC1)c1c(F)ccc(O)c1[O-] ZINC000295045999 371122345 /nfs/dbraw/zinc/12/23/45/371122345.db2.gz JNLUGMUYJNCXMJ-ZETCQYMHSA-N -1 1 255.245 1.146 10 10 CDCEMM COC[C@H]1CC[N@H+]1Cc1ccc([N+](=O)[O-])c(OC)c1O ZINC000293668981 378597221 /nfs/dbraw/zinc/59/72/21/378597221.db2.gz OPRGOVLDCYWTGG-SNVBAGLBSA-N -1 1 282.296 1.530 10 10 CDCEMM [NH3+][C@H](C(=O)[O-])c1ccc(I)cc1[O-] ZINC000072197038 176339973 /nfs/dbraw/zinc/33/99/73/176339973.db2.gz PMBMTGQFWYUJMV-ZETCQYMHSA-N -1 1 293.060 1.081 10 10 CDCEMM Cn1ncc(CNCc2ccc3c(c2)CCO3)c1C(=O)[O-] ZINC000904068427 626185355 /nfs/dbraw/zinc/18/53/55/626185355.db2.gz CVYNKKSRVXWBTR-UHFFFAOYSA-N -1 1 287.319 1.343 10 10 CDCEMM O=C1[N-]C(=S)S/C1=C\c1cc2n(n1)CCC2 ZINC000849240394 694433550 /nfs/dbraw/zinc/43/35/50/694433550.db2.gz MGSVSNVILHNZGW-YVMONPNESA-N -1 1 251.336 1.318 10 10 CDCEMM CC(C)[N@@H+](Cc1c(O)ccc(Cl)c1F)C[C@H](O)CO ZINC000817417629 723213590 /nfs/dbraw/zinc/21/35/90/723213590.db2.gz LYYWKXUBMAWEEA-VIFPVBQESA-N -1 1 291.750 1.748 10 10 CDCEMM Cc1cc(C(=O)OCC(=O)c2ccc([O-])c(O)c2)cnn1 ZINC000784890723 695329959 /nfs/dbraw/zinc/32/99/59/695329959.db2.gz WNOLUZCCUNGEPQ-UHFFFAOYSA-N -1 1 288.259 1.236 10 10 CDCEMM COC(=O)c1nccc(NCc2cccc(Cl)c2[O-])n1 ZINC001655939363 1171747996 /nfs/dbraw/zinc/74/79/96/1171747996.db2.gz CHRWNZNYOSPUMZ-UHFFFAOYSA-N -1 1 293.710 1.656 10 10 CDCEMM O=C(NCc1c(O)cccc1O)c1cc(F)ccc1[O-] ZINC001597575055 1174282496 /nfs/dbraw/zinc/28/24/96/1174282496.db2.gz YLOAVUFEZPZRCE-UHFFFAOYSA-N -1 1 277.251 1.873 10 10 CDCEMM NC(=O)c1coc(CNCc2cc([N+](=O)[O-])ccc2[O-])c1 ZINC000189400078 724416445 /nfs/dbraw/zinc/41/64/45/724416445.db2.gz YHWPDSPAUHSUOH-UHFFFAOYSA-N -1 1 291.263 1.282 10 10 CDCEMM Cn1nc2c(c1C=C1SC(=S)[N-]C1=O)CCCC2 ZINC000864363737 725156978 /nfs/dbraw/zinc/15/69/78/725156978.db2.gz UKBFXFCPVCBJMI-POHAHGRESA-N -1 1 279.390 1.788 10 10 CDCEMM CC1(C)CC[C@@H](CNC(=O)c2c(F)ccc(O)c2[O-])O1 ZINC000829064026 725188237 /nfs/dbraw/zinc/18/82/37/725188237.db2.gz ZKFWBFSPRMUQHM-QMMMGPOBSA-N -1 1 283.299 1.924 10 10 CDCEMM C[C@H]1CCC[C@H](CNC(=O)c2c(F)ccc(O)c2[O-])O1 ZINC000857321999 725508913 /nfs/dbraw/zinc/50/89/13/725508913.db2.gz GJZARPQQIAKREN-DTWKUNHWSA-N -1 1 283.299 1.924 10 10 CDCEMM CCOC1(C)CN(C(=O)c2c(F)ccc(O)c2[O-])C1 ZINC000833338145 726005909 /nfs/dbraw/zinc/00/59/09/726005909.db2.gz WGUBHJGAUXSDDA-UHFFFAOYSA-N -1 1 269.272 1.488 10 10 CDCEMM O=C(NCc1cccc(O)c1O)c1c([O-])cccc1F ZINC001633515553 1166429051 /nfs/dbraw/zinc/42/90/51/1166429051.db2.gz GDBHYYYPIKIUBL-UHFFFAOYSA-N -1 1 277.251 1.873 10 10 CDCEMM O=C(c1c(F)ccc(O)c1[O-])N1CC([C@@H]2CCOC2)C1 ZINC001654534005 1171618225 /nfs/dbraw/zinc/61/82/25/1171618225.db2.gz CUKJQRAKKPMOHR-MRVPVSSYSA-N -1 1 281.283 1.345 10 10 CDCEMM COC1CCN(CC(=O)c2ccc([O-])c(O)c2)CC1 ZINC000035053538 171954641 /nfs/dbraw/zinc/95/46/41/171954641.db2.gz KLAGKLOWEZHVSR-UHFFFAOYSA-N -1 1 265.309 1.391 10 10 CDCEMM COc1ccc(CNCc2cnn(C)c2C(=O)[O-])cc1C ZINC000904067534 626185240 /nfs/dbraw/zinc/18/52/40/626185240.db2.gz GGCKRCFGCHNMOB-UHFFFAOYSA-N -1 1 289.335 1.725 10 10 CDCEMM O=C(NCc1cccc(Cl)c1[O-])c1cn[nH]c1 ZINC001640402615 1167021799 /nfs/dbraw/zinc/02/17/99/1167021799.db2.gz WLHGVDONVPRFPM-UHFFFAOYSA-N -1 1 251.673 1.699 10 10 CDCEMM NC(=O)c1cccc(S(=O)(=O)[N-]c2ccc(O)cc2)c1 ZINC000194107526 1184626180 /nfs/dbraw/zinc/62/61/80/1184626180.db2.gz ORSHYXJKJXXLQU-UHFFFAOYSA-N -1 1 292.316 1.292 10 10 CDCEMM C[C@H](NCc1cc([N+](=O)[O-])ccc1[O-])c1nccn1C ZINC000775379740 726316461 /nfs/dbraw/zinc/31/64/61/726316461.db2.gz AEKJEYSUKAXGBL-VIFPVBQESA-N -1 1 276.296 1.885 10 10 CDCEMM O=C(N[C@H](CO)C1CCC1)c1c(F)ccc(O)c1[O-] ZINC000857302342 726904781 /nfs/dbraw/zinc/90/47/81/726904781.db2.gz OHRSUOMWBZVUGG-SECBINFHSA-N -1 1 269.272 1.128 10 10 CDCEMM COc1c(O)cccc1C=C1SC(=S)[N-]C1=O ZINC000810193136 727217432 /nfs/dbraw/zinc/21/74/32/727217432.db2.gz DBURYLRLJWIGTD-VMPITWQZSA-N -1 1 267.331 1.890 10 10 CDCEMM O=[S@@]1C[C@@H]2C[C@H]1CN2Cc1cccc(Cl)c1[O-] ZINC000846102127 727450805 /nfs/dbraw/zinc/45/08/05/727450805.db2.gz CSAIZNGVSWPWPJ-FJHFEUQMSA-N -1 1 271.769 1.751 10 10 CDCEMM CC(C)COCCC(=O)OCC(=O)c1ccc([O-])c(O)c1 ZINC000782884264 727960522 /nfs/dbraw/zinc/96/05/22/727960522.db2.gz BMDDVOSOJNZTHL-UHFFFAOYSA-N -1 1 296.319 1.886 10 10 CDCEMM CC1(C(N)=O)CN(Cc2cc(Cl)cc(F)c2[O-])C1 ZINC000843416215 728320123 /nfs/dbraw/zinc/32/01/23/728320123.db2.gz OWGZJASBWZJPJI-UHFFFAOYSA-N -1 1 272.707 1.492 10 10 CDCEMM O=C(NCc1cccc(Cl)c1[O-])c1cccnn1 ZINC001647830369 1169062404 /nfs/dbraw/zinc/06/24/04/1169062404.db2.gz TZIWSWHAUDPBSB-UHFFFAOYSA-N -1 1 263.684 1.766 10 10 CDCEMM CCC1(O)CCN(C(=O)c2c(F)ccc(O)c2[O-])CC1 ZINC001182842542 918181658 /nfs/dbraw/zinc/18/16/58/918181658.db2.gz YVXGODNOOCMYPV-UHFFFAOYSA-N -1 1 283.299 1.614 10 10 CDCEMM O=C1c2ccccc2C(=O)c2cc(CO)c([O-])cc21 ZINC000014455087 280332008 /nfs/dbraw/zinc/33/20/08/280332008.db2.gz LMXDYBJTJGPZPD-UHFFFAOYSA-N -1 1 254.241 1.660 10 10 biogenic,in-vitro CDCEMM O=C1c2c(O)cc([O-])cc2OC[C@@H]1c1ccc(O)c(O)c1 ZINC000014758886 560099451 /nfs/dbraw/zinc/09/94/51/560099451.db2.gz DYLLIDCIKLUGBZ-SECBINFHSA-N -1 1 288.255 1.868 10 10 endogenous,in-man CDCEMM COc1c([O-])cc(O)c2c1C(=O)c1ccccc1C2=O ZINC000004098702 560195994 /nfs/dbraw/zinc/19/59/94/560195994.db2.gz NLORVHQRZMJFEZ-UHFFFAOYSA-N -1 1 270.240 1.882 10 10 in-vitro CDCEMM CCNC(=O)CN(CC)Cc1ccc(F)c(F)c1[O-] ZINC000703562959 728384192 /nfs/dbraw/zinc/38/41/92/728384192.db2.gz LPUIHBZOICEGPE-UHFFFAOYSA-N -1 1 272.295 1.628 10 10 CDCEMM O=C1C[C@]2(CC[N@@H+](Cc3cc(Cl)c(F)cc3O)C2)CN1 ZINC000294619785 199110005 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10 10 CDCEMM O=C1c2cccc(O)c2C(=O)c2cc([O-])cc(O)c21 ZINC000021988822 285017263 /nfs/dbraw/zinc/01/72/63/285017263.db2.gz NAOLWIGVYRIGTP-UHFFFAOYSA-N -1 1 256.213 1.579 10 10 CDCEMM Cc1c(O)cc2c(c1O)C(=O)c1ccc([O-])c(O)c1C2=O ZINC000014760875 560225695 /nfs/dbraw/zinc/22/56/95/560225695.db2.gz JCZGUFVZKUDRMM-UHFFFAOYSA-N -1 1 286.239 1.593 10 10 biogenic,in-vitro CDCEMM Cc1cnc(C(=O)NCCc2ccc(O)c(O)c2)c([O-])c1 ZINC000763284179 576729134 /nfs/dbraw/zinc/72/91/34/576729134.db2.gz PQTKLXXYJMYSPH-UHFFFAOYSA-N -1 1 288.303 1.479 10 10 CDCEMM O=C(c1ncccc1[O-])N1Cc2cccc(O)c2C1 ZINC001644088141 1167293942 /nfs/dbraw/zinc/29/39/42/1167293942.db2.gz HFJHUUPGOUQIQK-UHFFFAOYSA-N -1 1 256.261 1.649 10 10 CDCEMM CC[C@H]1C[C@@H](NC(=O)c2c(F)ccc(O)c2[O-])CCO1 ZINC000817769939 848124969 /nfs/dbraw/zinc/12/49/69/848124969.db2.gz WOXICKDOVPIJHY-IUCAKERBSA-N -1 1 283.299 1.924 10 10 CDCEMM CC(C)CN1C(=O)C(=CN[C@@H](C)C(C)C)C(=O)[N-]C1=S ZINC000255376394 849292619 /nfs/dbraw/zinc/29/26/19/849292619.db2.gz 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O=C(/C=C\[C@@H]1CCCO1)OCC(=O)c1ccc([O-])c(O)c1 ZINC000821417018 679156560 /nfs/dbraw/zinc/15/65/60/679156560.db2.gz MFUSYSZNKGDPGC-QZPNVGJNSA-N -1 1 292.287 1.559 10 10 CDCEMM Nc1nnc(CC(=O)NCc2cccc(Cl)c2[O-])s1 ZINC001637232695 1166740741 /nfs/dbraw/zinc/74/07/41/1166740741.db2.gz WQKGMLUTEFRSIJ-UHFFFAOYSA-N -1 1 298.755 1.338 10 10 CDCEMM NC(=O)c1cc(C(=O)NCc2cccc(Cl)c2[O-])c[nH]1 ZINC001180409538 916346122 /nfs/dbraw/zinc/34/61/22/916346122.db2.gz AJPCEJHLDNNESY-UHFFFAOYSA-N -1 1 293.710 1.403 10 10 CDCEMM C[C@H](O)[C@@H]1CCN(C(=O)c2c([O-])c(O)ccc2F)C1 ZINC001457730637 932609986 /nfs/dbraw/zinc/60/99/86/932609986.db2.gz OTYWPJYNTVXZPR-JGVFFNPUSA-N -1 1 269.272 1.080 10 10 CDCEMM Oc1c(F)cc(F)cc1C[N@H+]1C[C@@H](O)C2(CC2)C1 ZINC001350320070 966631490 /nfs/dbraw/zinc/63/14/90/966631490.db2.gz SZXKRWLQKSNTNM-LLVKDONJSA-N -1 1 255.264 1.627 10 10 CDCEMM Cc1cc(NC(=O)c2c(F)ccc(O)c2[O-])c[nH]c1=O ZINC001654460583 1171614528 /nfs/dbraw/zinc/61/45/28/1171614528.db2.gz CQTFSDZVGDPCQC-UHFFFAOYSA-N 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725245313 /nfs/dbraw/zinc/24/53/13/725245313.db2.gz FHVMFVHFHRMGIR-UHFFFAOYSA-N -1 1 254.240 1.089 10 10 CDCEMM COCC1(CCNC(=O)c2c(F)ccc(O)c2[O-])CC1 ZINC000844148027 725265824 /nfs/dbraw/zinc/26/58/24/725265824.db2.gz ZFLFFWQASPBBRI-UHFFFAOYSA-N -1 1 283.299 1.783 10 10 CDCEMM O=C(COC(=O)[C@@H]1CCCOCC1)c1ccc([O-])c(O)c1 ZINC000787104840 725666924 /nfs/dbraw/zinc/66/69/24/725666924.db2.gz COFOMLXNKYSLAB-SNVBAGLBSA-N -1 1 294.303 1.640 10 10 CDCEMM [NH3+][C@H](CC(=O)[O-])c1ccc(Br)cc1[O-] ZINC000096885167 185121494 /nfs/dbraw/zinc/12/14/94/185121494.db2.gz CVIDHNRVGYVPOR-SSDOTTSWSA-N -1 1 260.087 1.629 10 10 CDCEMM CC(C)CC(=O)Nc1cc(=O)n(-c2ccccc2)[n-]1 ZINC000021024540 171290866 /nfs/dbraw/zinc/29/08/66/171290866.db2.gz DFMGRYBGUYDTTG-UHFFFAOYSA-N -1 1 259.309 1.899 10 10 CDCEMM Cc1n[nH]cc1CNC(=O)c1c(F)ccc(O)c1[O-] ZINC001638210687 1166830078 /nfs/dbraw/zinc/83/00/78/1166830078.db2.gz DTKHFWKRURKCDD-UHFFFAOYSA-N -1 1 265.244 1.198 10 10 CDCEMM CN(Cc1cccn1C)C(=O)c1c([O-])c(O)ccc1F ZINC001641352612 1167097726 /nfs/dbraw/zinc/09/77/26/1167097726.db2.gz FEQGRPCKCJNXMN-UHFFFAOYSA-N -1 1 278.283 1.848 10 10 CDCEMM COc1c([O-])c(CN2CC(F)C2)ccc1[N+](=O)[O-] ZINC000775060039 727258362 /nfs/dbraw/zinc/25/83/62/727258362.db2.gz FTFVAPRPHBTBCW-UHFFFAOYSA-N -1 1 256.233 1.463 10 10 CDCEMM O=C(N[C@@H]1CO[C@H](C2CC2)C1)c1c(F)ccc(O)c1[O-] ZINC000863940505 728089395 /nfs/dbraw/zinc/08/93/95/728089395.db2.gz GYTLDWSTXJRJRP-KWQFWETISA-N -1 1 281.283 1.534 10 10 CDCEMM O=C(NCc1cccc(Cl)c1[O-])c1cnsn1 ZINC001637227020 1166739874 /nfs/dbraw/zinc/73/98/74/1166739874.db2.gz JRXCPLLTQVOTRE-UHFFFAOYSA-N -1 1 269.713 1.827 10 10 CDCEMM C[C@H]1CN(Cc2cccc(F)c2[O-])CCS1(=O)=O ZINC000272256688 365156560 /nfs/dbraw/zinc/15/65/60/365156560.db2.gz JKRNUAKFTWASBV-VIFPVBQESA-N -1 1 273.329 1.150 10 10 CDCEMM O=C(c1c(F)ccc(O)c1[O-])N1CC[C@@]2(C1)CCCOC2 ZINC000831543338 730412932 /nfs/dbraw/zinc/41/29/32/730412932.db2.gz GBFAIWBULOVIRO-OAHLLOKOSA-N -1 1 295.310 1.880 10 10 CDCEMM O=C(NCc1cccc(Cl)c1[O-])c1ccc(=O)[nH]n1 ZINC001180409891 916346793 /nfs/dbraw/zinc/34/67/93/916346793.db2.gz HVIUVIAKBPRFKR-UHFFFAOYSA-N -1 1 279.683 1.471 10 10 CDCEMM COC[C@@H]1CC[N@H+]1Cc1ccc([N+](=O)[O-])c(OC)c1[O-] ZINC000293668979 378598526 /nfs/dbraw/zinc/59/85/26/378598526.db2.gz OPRGOVLDCYWTGG-JTQLQIEISA-N -1 1 282.296 1.530 10 10 CDCEMM COc1ccc(O)c(CNC(=O)c2ncc(C)cc2[O-])c1 ZINC000763282409 576728893 /nfs/dbraw/zinc/72/88/93/576728893.db2.gz GEUNFHPMCMVEPF-UHFFFAOYSA-N -1 1 288.303 1.740 10 10 CDCEMM O=C(c1cnc(C2CC2)[n-]c1=O)N1Cc2cccc(O)c2C1 ZINC000913726556 630740805 /nfs/dbraw/zinc/74/08/05/630740805.db2.gz RMDTVHCRJPDGTL-UHFFFAOYSA-N -1 1 297.314 1.921 10 10 CDCEMM O=C(NCCc1ccc(O)c(O)c1)c1ccc(F)c([O-])c1 ZINC001636022851 1166642509 /nfs/dbraw/zinc/64/25/09/1166642509.db2.gz QQZSDKJKZWSQIZ-UHFFFAOYSA-N -1 1 291.278 1.915 10 10 CDCEMM O=C(NCCC1(CO)CCC1)c1c(F)ccc(O)c1[O-] ZINC000846664424 731226413 /nfs/dbraw/zinc/22/64/13/731226413.db2.gz GMWFYYXUKOTCPN-UHFFFAOYSA-N -1 1 283.299 1.519 10 10 CDCEMM O=C(COC(=O)C1=COCCC1)c1ccc([O-])c(O)c1 ZINC000783555984 731439990 /nfs/dbraw/zinc/43/99/90/731439990.db2.gz YOOGZCMVANHLLL-UHFFFAOYSA-N -1 1 278.260 1.518 10 10 CDCEMM O=C(CSc1cccnn1)c1ccc([O-])c(O)c1 ZINC000712469888 731985789 /nfs/dbraw/zinc/98/57/89/731985789.db2.gz KWQVCPLRTPNCJT-UHFFFAOYSA-N -1 1 262.290 1.863 10 10 CDCEMM CCc1nc(CNC(=O)c2c(F)ccc(O)c2[O-])co1 ZINC001638699064 1166864730 /nfs/dbraw/zinc/86/47/30/1166864730.db2.gz GSPKCVSOZRPIBM-UHFFFAOYSA-N -1 1 280.255 1.717 10 10 CDCEMM C[C@@H](Cc1ccncc1)NC(=O)c1c(F)ccc(O)c1[O-] ZINC001182853190 918181984 /nfs/dbraw/zinc/18/19/84/918181984.db2.gz QNPHAIGEKMNIQY-VIFPVBQESA-N -1 1 290.294 1.993 10 10 CDCEMM CC[C@H]1C[C@H](NC(=O)c2c(F)ccc(O)c2[O-])CCO1 ZINC000817769937 930596306 /nfs/dbraw/zinc/59/63/06/930596306.db2.gz WOXICKDOVPIJHY-BDAKNGLRSA-N -1 1 283.299 1.924 10 10 CDCEMM C[C@H](NC(=O)c1c(F)ccc(O)c1[O-])c1ncc[nH]1 ZINC001457810903 969223137 /nfs/dbraw/zinc/22/31/37/969223137.db2.gz AEEFLKUYDNKRTD-LURJTMIESA-N -1 1 265.244 1.451 10 10 CDCEMM COC[C@H]1CN(Cc2cccc(F)c2[O-])CCO1 ZINC000272341001 365196968 /nfs/dbraw/zinc/19/69/68/365196968.db2.gz YSMDVIAJIVBBHB-LLVKDONJSA-N -1 1 255.289 1.379 10 10 CDCEMM COC(=O)[C@H]1CCCN(C(=O)c2c(F)ccc(O)c2[O-])C1 ZINC000295251397 378676031 /nfs/dbraw/zinc/67/60/31/378676031.db2.gz MTVNFKXKKJDXSU-QMMMGPOBSA-N -1 1 297.282 1.262 10 10 CDCEMM O=C1[N-]C(=S)S/C1=C\c1cn(C2CC2)cn1 ZINC000865214686 1164620263 /nfs/dbraw/zinc/62/02/63/1164620263.db2.gz VOBKWXCITYFMBO-BAQGIRSFSA-N -1 1 251.336 1.707 10 10 CDCEMM O=C(CCCc1nn[n-]n1)NCc1cc(Cl)ccc1O ZINC001640924745 1167061163 /nfs/dbraw/zinc/06/11/63/1167061163.db2.gz TWVVSMCJYZOUOL-UHFFFAOYSA-N -1 1 295.730 1.198 10 10 CDCEMM Cc1nnc(CNC(=O)NCc2cccc(Cl)c2[O-])[nH]1 ZINC001479500630 971332603 /nfs/dbraw/zinc/33/26/03/971332603.db2.gz XXVTXZIPOGTFEL-UHFFFAOYSA-N -1 1 295.730 1.472 10 10 CDCEMM CN(C)c1ccc(C=C2SC(=O)[N-]C2=O)cc1[N+](=O)[O-] ZINC000075286537 346126102 /nfs/dbraw/zinc/12/61/02/346126102.db2.gz SRLNALPUIMDRQS-POHAHGRESA-N -1 1 293.304 1.985 10 10 CDCEMM CC1(C)SC[C@H]1NC(=O)c1c(F)ccc(O)c1[O-] ZINC000296027654 371568470 /nfs/dbraw/zinc/56/84/70/371568470.db2.gz NLYQOEOSPUDORL-MRVPVSSYSA-N -1 1 271.313 1.861 10 10 CDCEMM CC(=O)c1cn(C2CN(Cc3cccc(F)c3[O-])C2)nn1 ZINC000897939006 621236154 /nfs/dbraw/zinc/23/61/54/621236154.db2.gz QCAHAGGSYRPPOX-UHFFFAOYSA-N -1 1 290.298 1.382 10 10 CDCEMM O=C(NCc1ccccc1O)c1c([O-])c(O)ccc1F ZINC001610142622 1165233262 /nfs/dbraw/zinc/23/32/62/1165233262.db2.gz JNEVNEGUWGVWQR-UHFFFAOYSA-N -1 1 277.251 1.873 10 10 CDCEMM Cc1cnccc1CCNC(=O)c1c(F)ccc(O)c1[O-] ZINC001641397804 1167103054 /nfs/dbraw/zinc/10/30/54/1167103054.db2.gz FLIIZZRSRJMSTN-UHFFFAOYSA-N -1 1 290.294 1.913 10 10 CDCEMM Cn1nc2c(c1C=C1SC(=S)[N-]C1=O)CCCC2 ZINC000864363738 737157909 /nfs/dbraw/zinc/15/79/09/737157909.db2.gz UKBFXFCPVCBJMI-UXBLZVDNSA-N -1 1 279.390 1.788 10 10 CDCEMM C[C@@H]1CCC[C@@H](CNC(=O)c2c(F)ccc(O)c2[O-])O1 ZINC000857321998 738766935 /nfs/dbraw/zinc/76/69/35/738766935.db2.gz GJZARPQQIAKREN-BDAKNGLRSA-N -1 1 283.299 1.924 10 10 CDCEMM O=C(c1c(F)ccc(O)c1[O-])N1CCO[C@@H](C2CCC2)C1 ZINC000839809579 936926531 /nfs/dbraw/zinc/92/65/31/936926531.db2.gz ZQPCUAHIORRHPZ-GFCCVEGCSA-N -1 1 295.310 1.878 10 10 CDCEMM O=C([O-])[C@@H]1CS[C@@H](c2cccc(Cl)c2[O-])[NH2+]1 ZINC000083242761 178367690 /nfs/dbraw/zinc/36/76/90/178367690.db2.gz IGAXAOLEMZRKEL-CBAPKCEASA-N -1 1 259.714 1.834 10 10 CDCEMM O=C([O-])[C@H]1CS[C@@H](c2cccc(Cl)c2[O-])[NH2+]1 ZINC000083242763 178367709 /nfs/dbraw/zinc/36/77/09/178367709.db2.gz IGAXAOLEMZRKEL-APPZFPTMSA-N -1 1 259.714 1.834 10 10 CDCEMM CC(=O)c1cc(Cl)cc(CN2CCNC(=O)CC2)c1[O-] ZINC000062101382 518279653 /nfs/dbraw/zinc/27/96/53/518279653.db2.gz HKYUOVGUPKASOG-UHFFFAOYSA-N -1 1 296.754 1.570 10 10 CDCEMM O=C(N[C@@H]1CO[C@@H](C2CC2)C1)c1c(F)ccc(O)c1[O-] ZINC000863940502 740127100 /nfs/dbraw/zinc/12/71/00/740127100.db2.gz GYTLDWSTXJRJRP-GZMMTYOYSA-N -1 1 281.283 1.534 10 10 CDCEMM C[C@]12COC[C@@H]1CN(C(=O)c1c(F)ccc(O)c1[O-])C2 ZINC000857325259 740722693 /nfs/dbraw/zinc/72/26/93/740722693.db2.gz USQCNLSLDQJSLJ-RTHLEPHNSA-N -1 1 281.283 1.345 10 10 CDCEMM CC[C@@H]1C[C@@H](NC(=O)c2c(F)ccc(O)c2[O-])CCO1 ZINC000817769938 739799091 /nfs/dbraw/zinc/79/90/91/739799091.db2.gz WOXICKDOVPIJHY-DTWKUNHWSA-N -1 1 283.299 1.924 10 10 CDCEMM O=C1[N-]C(=S)S/C1=C/c1cc2n(n1)CCC2 ZINC000849240393 741098120 /nfs/dbraw/zinc/09/81/20/741098120.db2.gz MGSVSNVILHNZGW-VMPITWQZSA-N -1 1 251.336 1.318 10 10 CDCEMM O=C(NCCc1ccc(O)c(O)c1)c1cccc([O-])c1F ZINC001545669328 910499942 /nfs/dbraw/zinc/49/99/42/910499942.db2.gz VQQRCRVJZGPWCQ-UHFFFAOYSA-N -1 1 291.278 1.915 10 10 CDCEMM C[C@H](O)[C@H]1CCCN(C(=O)c2c([O-])c(O)ccc2F)C1 ZINC001183040486 918265675 /nfs/dbraw/zinc/26/56/75/918265675.db2.gz LXJXGUJUDBKTFN-IUCAKERBSA-N -1 1 283.299 1.470 10 10 CDCEMM Cn1cc([C@@H](O)C(=O)NCc2cccc(Cl)c2[O-])cn1 ZINC001472317067 970619200 /nfs/dbraw/zinc/61/92/00/970619200.db2.gz UHJQXTDQBDVKQI-GFCCVEGCSA-N 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