smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cccc(C(=O)Nc2sccc2C(=O)[O-])c1C ZINC000691228846 954682238 /nfs/dbraw/zinc/68/22/38/954682238.db2.gz VIRHPEVDEOAZAS-UHFFFAOYSA-N -1 0 291.328 3.016 10 0 CGAERM CCC(C)(C)[C@H](C)NC(=O)Nc1ccccc1C(=O)[O-] ZINC000695137044 954809195 /nfs/dbraw/zinc/80/91/95/954809195.db2.gz VOOLIZQTZRLMDN-JTQLQIEISA-N -1 0 278.352 3.331 10 0 CGAERM Cc1ccc(NCc2ccc(C(=O)[O-])s2)c(C)n1 ZINC000706272848 954946634 /nfs/dbraw/zinc/94/66/34/954946634.db2.gz HHYIPADWGMDDDF-UHFFFAOYSA-N -1 0 262.334 3.070 10 0 CGAERM O=C([O-])c1ccsc1NC(=O)C[C@@H]1CCCC1(F)F ZINC000714129348 955100940 /nfs/dbraw/zinc/10/09/40/955100940.db2.gz QHHQEYQICOXARH-ZETCQYMHSA-N -1 0 289.303 3.210 10 0 CGAERM O=C([O-])Cc1ccc(-c2ccc3c(c2)CCOC3)cc1 ZINC000688364293 976176278 /nfs/dbraw/zinc/17/62/78/976176278.db2.gz OYOOXWCXEMPRGW-UHFFFAOYSA-N -1 0 268.312 3.053 10 0 CGAERM COc1ccccc1N(C)Cc1csc(C(=O)[O-])c1 ZINC000689190470 976241002 /nfs/dbraw/zinc/24/10/02/976241002.db2.gz XENKMEZVVVEXCT-UHFFFAOYSA-N -1 0 277.345 3.091 10 0 CGAERM COc1cc(/C=C\C(=O)[O-])ccc1OCC1CC=CC1 ZINC000692053476 976398485 /nfs/dbraw/zinc/39/84/85/976398485.db2.gz SIDSUAZLMAVBOZ-CLFYSBASSA-N -1 0 274.316 3.138 10 0 CGAERM Cc1cc(NC(=O)[C@H](C)C2CCC2)ccc1C(=O)[O-] ZINC000692671439 976532624 /nfs/dbraw/zinc/53/26/24/976532624.db2.gz HOJLXKXHXCDKTQ-SNVBAGLBSA-N -1 0 261.321 3.068 10 0 CGAERM CC(C)C[C@@H](Sc1ccc2c(c1)OCCCO2)C(=O)[O-] ZINC000695127892 976782251 /nfs/dbraw/zinc/78/22/51/976782251.db2.gz IGAARQBKIUIYPD-CQSZACIVSA-N -1 0 296.388 3.439 10 0 CGAERM CC1(CCNC(=O)Nc2ccc(Cl)c(C(=O)[O-])c2)CC1 ZINC000698069612 976874907 /nfs/dbraw/zinc/87/49/07/976874907.db2.gz MWSKGEUGLHZXOZ-UHFFFAOYSA-N -1 0 296.754 3.350 10 0 CGAERM CC1(C)CC(CNc2nc(Cl)c(C(=O)[O-])s2)C1 ZINC000701692973 977033344 /nfs/dbraw/zinc/03/33/44/977033344.db2.gz HQWMCLDIJPAKKA-UHFFFAOYSA-N -1 0 274.773 3.343 10 0 CGAERM Cc1cc(C(=O)Nc2ccc(F)c(Cl)c2)oc1C(=O)[O-] ZINC000704730652 977247771 /nfs/dbraw/zinc/24/77/71/977247771.db2.gz RYWUHOAOQRRLST-UHFFFAOYSA-N -1 0 297.669 3.331 10 0 CGAERM Cc1ccc(C(=O)[O-])cc1OC[C@@H]1CC[C@H](C2CC2)O1 ZINC000715523531 977764789 /nfs/dbraw/zinc/76/47/89/977764789.db2.gz YSSKMDRZOUUAOR-UONOGXRCSA-N -1 0 276.332 3.030 10 0 CGAERM Cc1cc(C(=O)[O-])oc1C(=O)Nc1ccc(Cl)cc1 ZINC000717233213 977882969 /nfs/dbraw/zinc/88/29/69/977882969.db2.gz NUUKDMKLVZYGPA-UHFFFAOYSA-N -1 0 279.679 3.192 10 0 CGAERM O=C([O-])C[C@@H](NC(=O)c1ccc(Cl)cc1)C1CCCC1 ZINC000718794552 977978557 /nfs/dbraw/zinc/97/85/57/977978557.db2.gz AURWDEBHKOIXHM-CYBMUJFWSA-N -1 0 295.766 3.103 10 0 CGAERM CC(C)(C)C[C@H](NC(=O)[C@H]1CCC=CCCC1)C(=O)[O-] ZINC000719054617 977989299 /nfs/dbraw/zinc/98/92/99/977989299.db2.gz DJNMKFXWVHDNDC-STQMWFEESA-N -1 0 281.396 3.129 10 0 CGAERM Cc1cc(C)c(C(=O)Nc2ncc(C(=O)[O-])s2)c(C)c1 ZINC000719986100 978018234 /nfs/dbraw/zinc/01/82/34/978018234.db2.gz CSQCCLNNUXIXHD-UHFFFAOYSA-N -1 0 290.344 3.019 10 0 CGAERM COc1cc(C(=O)[O-])ccc1OCc1scnc1Cl ZINC000721964030 978131842 /nfs/dbraw/zinc/13/18/42/978131842.db2.gz USGFMTZTMYPFEQ-UHFFFAOYSA-N -1 0 299.735 3.082 10 0 CGAERM C[C@@H]1C[C@H](CSc2nc(C(=O)[O-])cs2)C[C@H](C)O1 ZINC000724412731 978227576 /nfs/dbraw/zinc/22/75/76/978227576.db2.gz XJAOCOOTIQZTBX-BRPSZJMVSA-N -1 0 287.406 3.137 10 0 CGAERM CC(C)(C)Sc1ncc(Br)cc1C(=O)[O-] ZINC000050044466 345077590 /nfs/dbraw/zinc/07/75/90/345077590.db2.gz YCLLGSQDRDTQQB-UHFFFAOYSA-N -1 0 290.182 3.433 10 0 CGAERM O=C([O-])c1ccccc1C(=O)c1cccc2c1CCC2 ZINC000060036415 345210194 /nfs/dbraw/zinc/21/01/94/345210194.db2.gz WUKHUSHZSYHGCN-UHFFFAOYSA-N -1 0 266.296 3.105 10 0 CGAERM O=C([O-])c1ccn(Cc2ccc(Br)s2)c1 ZINC000085846072 345748767 /nfs/dbraw/zinc/74/87/67/345748767.db2.gz LCADESOEJAOKGW-UHFFFAOYSA-N -1 0 286.150 3.059 10 0 CGAERM O=C([O-])/C=C(/Cl)c1ccccc1Br ZINC000134122684 346079725 /nfs/dbraw/zinc/07/97/25/346079725.db2.gz LIOIMHVIDNZASJ-VMPITWQZSA-N -1 0 261.502 3.113 10 0 CGAERM O=C([O-])[C@@H]1C[C@@H]1c1ccc(Cl)c(Br)c1 ZINC000137220196 346093239 /nfs/dbraw/zinc/09/32/39/346093239.db2.gz FPJINDXMTZIVJI-RNFRBKRXSA-N -1 0 275.529 3.291 10 0 CGAERM COc1cc(/C=C/C=C/C(=O)[O-])cc(Cl)c1OC ZINC000137660778 346094974 /nfs/dbraw/zinc/09/49/74/346094974.db2.gz QBTBCGVYYZJWLL-GGWOSOGESA-N -1 0 268.696 3.011 10 0 CGAERM COc1ccc([C@@H](CC2CCCC2)C(=O)[O-])cc1OC ZINC000139537369 346100948 /nfs/dbraw/zinc/10/09/48/346100948.db2.gz ZMKVTOTXMAVURN-CYBMUJFWSA-N -1 0 278.348 3.452 10 0 CGAERM O=C([O-])/C=C/c1ccc(C(=O)c2ccc(F)cc2)cc1 ZINC000139599293 346101109 /nfs/dbraw/zinc/10/11/09/346101109.db2.gz NWQNDLIYDDHKAC-XCVCLJGOSA-N -1 0 270.259 3.155 10 0 CGAERM CCOC(=O)c1cc(=O)c2ccc(C(F)(F)F)cc2[n-]1 ZINC000141608582 346109357 /nfs/dbraw/zinc/10/93/57/346109357.db2.gz DJHIRXMZTCSABJ-UHFFFAOYSA-N -1 0 285.221 3.136 10 0 CGAERM CC(C)(C)c1nc(C(=O)[O-])c(-c2ccnc(Cl)c2)[nH]1 ZINC000144061331 346116826 /nfs/dbraw/zinc/11/68/26/346116826.db2.gz JJXSQBYZXAZQGO-UHFFFAOYSA-N -1 0 279.727 3.121 10 0 CGAERM CC[C@H]1C[C@]1(C(=O)[O-])c1ccccc1Br ZINC000160926988 346173003 /nfs/dbraw/zinc/17/30/03/346173003.db2.gz CQUSQJFHDRGWJY-QPUJVOFHSA-N -1 0 269.138 3.201 10 0 CGAERM C[C@H]1C[C@@]1(Sc1ccccc1Br)C(=O)[O-] ZINC000160951500 346173813 /nfs/dbraw/zinc/17/38/13/346173813.db2.gz VRMIWQWJUKKCJY-CPCISQLKSA-N -1 0 287.178 3.404 10 0 CGAERM Nc1ccccc1/C=C(/C(=O)[O-])c1ccc(F)cc1 ZINC000164998209 346183343 /nfs/dbraw/zinc/18/33/43/346183343.db2.gz JHAMSXXEJUYTRC-UKTHLTGXSA-N -1 0 257.264 3.033 10 0 CGAERM O=C(Nc1cc(Cl)c([O-])c(Cl)c1)C(F)(F)F ZINC000169004390 346191848 /nfs/dbraw/zinc/19/18/48/346191848.db2.gz BHKOJXBZNPYSDB-UHFFFAOYSA-N -1 0 274.025 3.200 10 0 CGAERM C[C@H](CO)c1ccc(OCc2ccccc2C(=O)[O-])cc1 ZINC000196396878 346275941 /nfs/dbraw/zinc/27/59/41/346275941.db2.gz UHMDVLKZUPAICQ-GFCCVEGCSA-N -1 0 286.327 3.060 10 0 CGAERM O=C([O-])CCCCCCCCNC(=O)c1ccccc1 ZINC000213201555 346287490 /nfs/dbraw/zinc/28/74/90/346287490.db2.gz NOUFCMKWUOMUPN-UHFFFAOYSA-N -1 0 277.364 3.232 10 0 CGAERM Cc1cccc(-c2nc(C(=O)[O-])n3ccccc23)c1 ZINC000214843514 346288122 /nfs/dbraw/zinc/28/81/22/346288122.db2.gz VPGBYIIXRPEXIO-UHFFFAOYSA-N -1 0 252.273 3.008 10 0 CGAERM O=C([O-])[C@@H]1C[C@@H](C(F)(F)F)C[C@@H](C(F)(F)F)C1 ZINC000247434598 346370561 /nfs/dbraw/zinc/37/05/61/346370561.db2.gz VKWKCLKUDZHHIX-STNDOWJSSA-N -1 0 264.165 3.228 10 0 CGAERM COc1ccc(C(F)(F)F)c([O-])c1C(F)(F)F ZINC000514252094 346635821 /nfs/dbraw/zinc/63/58/21/346635821.db2.gz UTFUKBNMIANFFU-UHFFFAOYSA-N -1 0 260.133 3.438 10 0 CGAERM CCC[S@@](=O)c1c(CC)c(C(=O)[O-])ccc1C(F)F ZINC000584642270 346702766 /nfs/dbraw/zinc/70/27/66/346702766.db2.gz FYZZDYOGKXJCEI-LJQANCHMSA-N -1 0 290.331 3.402 10 0 CGAERM O=C([O-])CCCC(=O)CCCCOCc1ccccc1 ZINC000584650890 346704605 /nfs/dbraw/zinc/70/46/05/346704605.db2.gz KPPXEFUBMLKWOD-UHFFFAOYSA-N -1 0 278.348 3.198 10 0 CGAERM O=C([O-])[C@@](O)(c1ccccc1)c1cccc(C(F)(F)F)c1 ZINC000584595601 346687044 /nfs/dbraw/zinc/68/70/44/346687044.db2.gz QFZSHIWJGPONAU-CQSZACIVSA-N -1 0 296.244 3.026 10 0 CGAERM COc1ccc(F)cc1[C@H]1CC[C@H](C(=O)[O-])CC1 ZINC000584601416 346689702 /nfs/dbraw/zinc/68/97/02/346689702.db2.gz NZXOVAUCAGGJGM-MGCOHNPYSA-N -1 0 252.285 3.193 10 0 CGAERM O=S1(=O)[N-]C(CC2CCCC2)=Nc2ccc(Cl)cc21 ZINC000584625144 346697373 /nfs/dbraw/zinc/69/73/73/346697373.db2.gz AEMAGDDVMSWBDF-UHFFFAOYSA-N -1 0 298.795 3.242 10 0 CGAERM COc1ccc(-c2onc(C(=O)[O-])c2Cl)c(Cl)c1 ZINC000584631893 346699128 /nfs/dbraw/zinc/69/91/28/346699128.db2.gz AYYGVPABBHYYFK-UHFFFAOYSA-N -1 0 288.086 3.355 10 0 CGAERM O=C([O-])c1c2ccccc2nnc1-c1ccc(F)cc1 ZINC000584635924 346700782 /nfs/dbraw/zinc/70/07/82/346700782.db2.gz PQVQIDJTCJNJGY-UHFFFAOYSA-N -1 0 268.247 3.134 10 0 CGAERM COc1cccc(Oc2ccc(C(=O)[O-])cc2Cl)n1 ZINC000104108165 185896579 /nfs/dbraw/zinc/89/65/79/185896579.db2.gz OTIBAXDJAQGEHA-UHFFFAOYSA-N -1 0 279.679 3.234 10 0 CGAERM CCOC(=O)c1ccccc1[C@@H]1CCCCN1C(=O)[O-] ZINC000616616636 348846242 /nfs/dbraw/zinc/84/62/42/348846242.db2.gz LRPXREKQMBBKQT-ZDUSSCGKSA-N -1 0 277.320 3.068 10 0 CGAERM CC(=O)N1CC[C@H](c2cccc(C(=O)[O-])c2)c2ccccc21 ZINC000616588604 348838011 /nfs/dbraw/zinc/83/80/11/348838011.db2.gz MLGIYLXEZGXXHH-OAHLLOKOSA-N -1 0 295.338 3.273 10 0 CGAERM O=C([O-])N1CCC[C@H](c2cccc3cccnc32)C1 ZINC000616618883 348848038 /nfs/dbraw/zinc/84/80/38/348848038.db2.gz SPZWGKRWEKTUGP-LBPRGKRZSA-N -1 0 256.305 3.092 10 0 CGAERM O=C([O-])N1CCCC[C@H](c2ccc3ccccc3n2)C1 ZINC000616602663 348842260 /nfs/dbraw/zinc/84/22/60/348842260.db2.gz NGMIJBQOBTYLKN-ZDUSSCGKSA-N -1 0 270.332 3.482 10 0 CGAERM O=C([O-])N1CCC(c2cccc3cnccc32)CC1 ZINC000616609420 348844436 /nfs/dbraw/zinc/84/44/36/348844436.db2.gz WNQOSRWSUNRXNA-UHFFFAOYSA-N -1 0 256.305 3.092 10 0 CGAERM CCOC(=O)c1ccc([C@@H]2CCCCN(C(=O)[O-])C2)cc1 ZINC000616652869 348856752 /nfs/dbraw/zinc/85/67/52/348856752.db2.gz IEKPLHRFKZLBKT-CQSZACIVSA-N -1 0 291.347 3.111 10 0 CGAERM O=C([O-])c1cccc([C@@H]2CCc3ccccc3N2)c1 ZINC000616666646 348859556 /nfs/dbraw/zinc/85/95/56/348859556.db2.gz OYSUPMMVQUEOSW-HNNXBMFYSA-N -1 0 253.301 3.484 10 0 CGAERM O=C([O-])N1c2ccccc2CC[C@H]1c1cccc(CO)c1 ZINC000616667878 348860805 /nfs/dbraw/zinc/86/08/05/348860805.db2.gz PVXKPRCUQBBZLJ-INIZCTEOSA-N -1 0 283.327 3.351 10 0 CGAERM O=C([O-])N1C[C@@H](c2ccccc2CCO)Cc2ccccc21 ZINC000616672422 348862409 /nfs/dbraw/zinc/86/24/09/348862409.db2.gz SRHLPAVRWKHNNT-HNNXBMFYSA-N -1 0 297.354 3.046 10 0 CGAERM O=C([O-])N1CC[C@@H](c2cccc(CCO)c2)c2ccccc21 ZINC000616674843 348862792 /nfs/dbraw/zinc/86/27/92/348862792.db2.gz IQCLPRCDOOEFQN-HNNXBMFYSA-N -1 0 297.354 3.241 10 0 CGAERM COc1ccc([C@H]2c3ccccc3CCN2C(=O)[O-])cc1 ZINC000616676946 348864079 /nfs/dbraw/zinc/86/40/79/348864079.db2.gz CXFVPHDHKBBDQC-INIZCTEOSA-N -1 0 283.327 3.321 10 0 CGAERM O=C([O-])N1CCc2ccccc2[C@@H]1c1ccccc1F ZINC000616677789 348864624 /nfs/dbraw/zinc/86/46/24/348864624.db2.gz VVNZXOQHDHJNLN-OAHLLOKOSA-N -1 0 271.291 3.451 10 0 CGAERM CCC(CC)[C@H](C)n1nnc2cc(C(=O)[O-])ccc21 ZINC000104433271 186000781 /nfs/dbraw/zinc/00/07/81/186000781.db2.gz UDHIENOIGPAEJW-VIFPVBQESA-N -1 0 261.325 3.127 10 0 CGAERM CO[C@@H](c1noc(-c2ccc(Cl)cc2[O-])n1)C(C)C ZINC000157394346 188315129 /nfs/dbraw/zinc/31/51/29/188315129.db2.gz ASLXPZKWVFNTHV-LLVKDONJSA-N -1 0 282.727 3.439 10 0 CGAERM O=C([O-])Cc1ccc2c(c1)SCc1ccccc1[C@H]2O ZINC000169322795 188657873 /nfs/dbraw/zinc/65/78/73/188657873.db2.gz ASPCSJVHPPNJNW-MRXNPFEDSA-N -1 0 286.352 3.001 10 0 CGAERM CC[C@@H](NC(=O)C1CCC(C(=O)[O-])CC1)c1cccs1 ZINC000111474262 138363809 /nfs/dbraw/zinc/36/38/09/138363809.db2.gz TWERNFWQMQMWHI-HTAVTVPLSA-N -1 0 295.404 3.206 10 0 CGAERM O=C([O-])C1=Cc2ccccc2O[C@@H]1c1ccc2c(c1)OCO2 ZINC000013473333 368654644 /nfs/dbraw/zinc/65/46/44/368654644.db2.gz JNSMHQQTSSZGNR-MRXNPFEDSA-N -1 0 296.278 3.017 10 0 CGAERM CC(C)(C)C1(c2ccc(C(=O)[O-])cc2)OCCCO1 ZINC000029390997 368895841 /nfs/dbraw/zinc/89/58/41/368895841.db2.gz PKTMZJIAMGRGLK-UHFFFAOYSA-N -1 0 264.321 3.021 10 0 CGAERM COc1ccc([C@@H](CCc2ccccc2)C(=O)[O-])cc1 ZINC000034195806 368972690 /nfs/dbraw/zinc/97/26/90/368972690.db2.gz YUCCCQMZTJMTRM-MRXNPFEDSA-N -1 0 270.328 3.496 10 0 CGAERM COc1ccc(C(=O)C[C@@H](Cc2ccccc2)C(=O)[O-])cc1 ZINC000034269202 368973707 /nfs/dbraw/zinc/97/37/07/368973707.db2.gz TVLYZHRGSUXOQF-OAHLLOKOSA-N -1 0 298.338 3.212 10 0 CGAERM Cc1ccc([C@H](O)[C@H]2CCCC[C@@H]2C(=O)[O-])c(C)c1 ZINC000034956639 368981868 /nfs/dbraw/zinc/98/18/68/368981868.db2.gz SLLOWSDKQRMKSJ-KKUMJFAQSA-N -1 0 262.349 3.228 10 0 CGAERM O=C([O-])c1ccc(COC/C=C/c2ccccc2)o1 ZINC000034958367 368982426 /nfs/dbraw/zinc/98/24/26/368982426.db2.gz XHGGSXRMFWXUEN-QPJJXVBHSA-N -1 0 258.273 3.208 10 0 CGAERM O=C([O-])C[C@@H]1C[C@@H]1c1ccc(Br)cc1 ZINC000041324989 369182045 /nfs/dbraw/zinc/18/20/45/369182045.db2.gz YZTRUGQDICDRPV-WCBMZHEXSA-N -1 0 255.111 3.027 10 0 CGAERM CCc1c2cc(Br)ccc2oc1C(=O)[O-] ZINC000052068682 369463037 /nfs/dbraw/zinc/46/30/37/369463037.db2.gz FTQXVWZXFFMHDP-UHFFFAOYSA-N -1 0 269.094 3.456 10 0 CGAERM [O-]c1c(Br)ccc(F)c1Br ZINC000060036092 369584244 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Cc1ccc(Br)cc1C(C)(C)C(=O)[O-] ZINC000083256410 178372176 /nfs/dbraw/zinc/37/21/76/178372176.db2.gz VWUZROHQLOIHAE-UHFFFAOYSA-N -1 0 257.127 3.120 10 0 CGAERM CCc1cc(OC)c([C@@H](C(=O)[O-])C(C)C)cc1OC ZINC000096889417 185123706 /nfs/dbraw/zinc/12/37/06/185123706.db2.gz FIWVUHXNLUJIQY-AWEZNQCLSA-N -1 0 266.337 3.090 10 0 CGAERM CCc1cc(OC)c(C(C)(C)CC(=O)[O-])cc1OC ZINC000096889461 185124135 /nfs/dbraw/zinc/12/41/35/185124135.db2.gz DOQJDTGIABSIFF-UHFFFAOYSA-N -1 0 266.337 3.019 10 0 CGAERM O=C([O-])[C@H]1c2ccccc2COc2ccc(Cl)cc21 ZINC000038601406 344955658 /nfs/dbraw/zinc/95/56/58/344955658.db2.gz LHIAXAMJVOMVAU-AWEZNQCLSA-N -1 0 274.703 3.449 10 0 CGAERM C[C@@H]1CCC[C@@H](C)N1C(=O)Nc1cc(F)ccc1C(=O)[O-] ZINC000040551925 344963250 /nfs/dbraw/zinc/96/32/50/344963250.db2.gz DFKZHOQVPMYAMR-NXEZZACHSA-N -1 0 294.326 3.319 10 0 CGAERM CC(C)[C@](C)(C(=O)[O-])c1ccc(Br)cc1 ZINC000084175884 345730757 /nfs/dbraw/zinc/73/07/57/345730757.db2.gz CPCCSSSAARNHQF-LBPRGKRZSA-N -1 0 271.154 3.447 10 0 CGAERM O=C([O-])c1ccc(=O)n([C@H]2CC[C@@H](c3ccccc3)C2)c1 ZINC000114854030 345967559 /nfs/dbraw/zinc/96/75/59/345967559.db2.gz VGFGYWHRVDTNTN-HIFRSBDPSA-N -1 0 283.327 3.055 10 0 CGAERM COc1ccc(CSc2cccnc2C(=O)[O-])cc1 ZINC000117769771 345986231 /nfs/dbraw/zinc/98/62/31/345986231.db2.gz QSORQQQCTSGSEY-UHFFFAOYSA-N -1 0 275.329 3.081 10 0 CGAERM O=C([O-])/C=C/c1ccc(C(=O)c2ccccc2)cc1 ZINC000143402795 346114068 /nfs/dbraw/zinc/11/40/68/346114068.db2.gz MSHKPYYDASUVTE-DHZHZOJOSA-N -1 0 252.269 3.015 10 0 CGAERM CC(C)c1nc(-c2ccccc2F)c(C(=O)[O-])n1C ZINC000144039542 346116795 /nfs/dbraw/zinc/11/67/95/346116795.db2.gz XGAOMTQWRFXXEK-UHFFFAOYSA-N -1 0 262.284 3.048 10 0 CGAERM C=CCCCCCOC(=O)N[C@@H](CCCC)C(=O)[O-] ZINC000144249954 346117409 /nfs/dbraw/zinc/11/74/09/346117409.db2.gz JLLTXDDXQWTRPU-LBPRGKRZSA-N -1 0 271.357 3.102 10 0 CGAERM COc1cccc2c1Oc1ccccc1[C@@H]2C(=O)[O-] ZINC000148523622 346128176 /nfs/dbraw/zinc/12/81/76/346128176.db2.gz UKWRQOKTEGMLMA-ZDUSSCGKSA-N -1 0 256.257 3.017 10 0 CGAERM O=C([O-])c1cc(O)c2cc(Br)ccc2c1 ZINC000211790109 346286295 /nfs/dbraw/zinc/28/62/95/346286295.db2.gz ZEPIQAUEFQLUAW-UHFFFAOYSA-N -1 0 267.078 3.006 10 0 CGAERM Cc1oc2c(c1[O-])c(F)c(Cl)cc2Br ZINC000235672300 346337173 /nfs/dbraw/zinc/33/71/73/346337173.db2.gz ZVUIIFSRFRDWHF-GSVOUGTGSA-N -1 0 279.492 3.205 10 0 CGAERM CC(C)(C)OC(=O)n1c(C(=O)[O-])cc2c1ccnc2Cl ZINC000309880368 346470247 /nfs/dbraw/zinc/47/02/47/346470247.db2.gz ZJPLYIPABUXTFW-UHFFFAOYSA-N -1 0 296.710 3.171 10 0 CGAERM N#Cc1cc(Br)c(C(F)(F)F)c(C(=O)[O-])c1 ZINC000396083271 346579489 /nfs/dbraw/zinc/57/94/89/346579489.db2.gz DKFROAUGDQHAGU-UHFFFAOYSA-N -1 0 294.026 3.038 10 0 CGAERM Nc1c(C(F)(F)F)cc(/C=C/C(=O)[O-])cc1C(F)(F)F ZINC000514270288 346637029 /nfs/dbraw/zinc/63/70/29/346637029.db2.gz QSFLRPFTAPXGIE-OWOJBTEDSA-N -1 0 299.170 3.404 10 0 CGAERM O=C([O-])/C=C/c1ccnc(C(F)(F)F)c1C(F)(F)F ZINC000514269822 346637054 /nfs/dbraw/zinc/63/70/54/346637054.db2.gz APQITTBZMYLZLG-OWOJBTEDSA-N -1 0 285.143 3.217 10 0 CGAERM Cc1ccc(NC(=O)[C@@H](Cc2ccccc2)C(=O)[O-])c(C)c1 ZINC000527391608 346642245 /nfs/dbraw/zinc/64/22/45/346642245.db2.gz JBWFDGPAAFEMQI-OAHLLOKOSA-N -1 0 297.354 3.185 10 0 CGAERM O=C([O-])c1ccc(Cc2ccncc2)c(C(F)(F)F)c1 ZINC000584645434 346703445 /nfs/dbraw/zinc/70/34/45/346703445.db2.gz LITNCRIASXDAFE-UHFFFAOYSA-N -1 0 281.233 3.389 10 0 CGAERM O=C([O-])C(=O)CCCCc1ccc(N2CCCCC2)cc1 ZINC000584661560 346706561 /nfs/dbraw/zinc/70/65/61/346706561.db2.gz SGPZRMHVZHIQAG-UHFFFAOYSA-N -1 0 289.375 3.043 10 0 CGAERM Cc1ccc(C2=C([O-])c3ccccc3S2(=O)=O)c(C)c1 ZINC000584596764 346687769 /nfs/dbraw/zinc/68/77/69/346687769.db2.gz UFXISOSOTKCKFA-UHFFFAOYSA-N -1 0 286.352 3.475 10 0 CGAERM Cc1c(C(=O)[O-])ccc(C(C)C)c1[S@@](=O)CC1CC1 ZINC000584597855 346688495 /nfs/dbraw/zinc/68/84/95/346688495.db2.gz VWBAWNOIYPBFED-IBGZPJMESA-N -1 0 280.389 3.334 10 0 CGAERM COc1cc2cccc(CCCC(=O)[O-])c2cc1OC ZINC000584620634 346695653 /nfs/dbraw/zinc/69/56/53/346695653.db2.gz QSKAGMLLFMTQKY-UHFFFAOYSA-N -1 0 274.316 3.264 10 0 CGAERM O=C([O-])/C=C/c1cc(OC(F)F)ccc1OC(F)(F)F ZINC000616576053 348834113 /nfs/dbraw/zinc/83/41/13/348834113.db2.gz LYJCZPZZQPJCHA-DAFODLJHSA-N -1 0 298.163 3.284 10 0 CGAERM O=C([O-])c1c(OC(F)(F)F)cccc1C(F)F ZINC000616579967 348834823 /nfs/dbraw/zinc/83/48/23/348834823.db2.gz MDPLPHCKKDEZHC-UHFFFAOYSA-N -1 0 256.126 3.221 10 0 CGAERM CCOC(=O)c1cccc([C@@H]2CCCN(C(=O)[O-])CC2)c1 ZINC000616629844 348852795 /nfs/dbraw/zinc/85/27/95/348852795.db2.gz LDHLSBJNBFIXRG-GFCCVEGCSA-N -1 0 291.347 3.111 10 0 CGAERM O=C([O-])N1CCCC[C@@H](c2ccc3ccccc3n2)C1 ZINC000616654132 348857706 /nfs/dbraw/zinc/85/77/06/348857706.db2.gz NGMIJBQOBTYLKN-CYBMUJFWSA-N -1 0 270.332 3.482 10 0 CGAERM O=C([O-])c1cccc([C@H]2CCc3ccccc3N2)c1 ZINC000616669432 348861156 /nfs/dbraw/zinc/86/11/56/348861156.db2.gz OYSUPMMVQUEOSW-OAHLLOKOSA-N -1 0 253.301 3.484 10 0 CGAERM C[C@@H]1CCCN(c2ccc(Cl)c(C(=O)[O-])n2)CC1 ZINC000104346329 185977764 /nfs/dbraw/zinc/97/77/64/185977764.db2.gz HRJVPCNYOKAZKA-SECBINFHSA-N -1 0 268.744 3.060 10 0 CGAERM Cc1ccc([C@H](C)NC(=O)CC2(CC(=O)[O-])CCCC2)o1 ZINC000040216540 137885464 /nfs/dbraw/zinc/88/54/64/137885464.db2.gz UKZAIBKXHGBVJI-LBPRGKRZSA-N -1 0 293.363 3.190 10 0 CGAERM CC(C)c1nc(C(=O)[O-])c(NC(=O)OC(C)(C)C)s1 ZINC000091690906 180227277 /nfs/dbraw/zinc/22/72/77/180227277.db2.gz FLTSQWDJGYEBBY-UHFFFAOYSA-N -1 0 286.353 3.312 10 0 CGAERM CSc1ccc(Oc2ccc(C(=O)[O-])cn2)cc1 ZINC000111237994 186373639 /nfs/dbraw/zinc/37/36/39/186373639.db2.gz XAEMOGOJWWMSJI-UHFFFAOYSA-N -1 0 261.302 3.294 10 0 CGAERM O=C([O-])C1C[C@@H](C(F)(F)F)C[C@H](C(F)(F)F)C1 ZINC000000081055 304042947 /nfs/dbraw/zinc/04/29/47/304042947.db2.gz VKWKCLKUDZHHIX-PHDIDXHHSA-N -1 0 264.165 3.228 10 0 CGAERM C/C=C/C[C@H](NC(=O)[C@@H]1CC[C@H]2CCCC[C@H]2C1)C(=O)[O-] ZINC000263286322 138568632 /nfs/dbraw/zinc/56/86/32/138568632.db2.gz PRWJWZKHERWABJ-HSEPZLKCSA-N -1 0 293.407 3.129 10 0 CGAERM CC(=O)Oc1ccc(-c2ccc(F)cc2)cc1C(=O)[O-] ZINC000000001461 368269625 /nfs/dbraw/zinc/26/96/25/368269625.db2.gz XKSAJZSJKURQRX-UHFFFAOYSA-N -1 0 274.247 3.116 10 0 in-man CGAERM O=C([O-])c1ccnc(Oc2cccc(Br)c2)c1 ZINC000019812970 368769018 /nfs/dbraw/zinc/76/90/18/368769018.db2.gz AZSGUPGEVJZECB-UHFFFAOYSA-N -1 0 294.104 3.335 10 0 CGAERM Cc1ccnc(Nc2ccc([C@@H](C)C(=O)[O-])cc2)c1 ZINC000026377560 368858373 /nfs/dbraw/zinc/85/83/73/368858373.db2.gz ASFVAMAKXKYIRX-LLVKDONJSA-N -1 0 256.305 3.322 10 0 CGAERM O=C([O-])Cc1ccc(OCc2ccc3ccccc3n2)cc1 ZINC000026493882 368859814 /nfs/dbraw/zinc/85/98/14/368859814.db2.gz MYPFKEGUMKPGDR-UHFFFAOYSA-N -1 0 293.322 3.441 10 0 CGAERM O=C([O-])[C@@H]1CCCC[C@@H]1c1nc(C2CCCCC2)no1 ZINC000034972774 368983606 /nfs/dbraw/zinc/98/36/06/368983606.db2.gz QOSCPPFWASKBOP-NWDGAFQWSA-N -1 0 278.352 3.476 10 0 CGAERM O=C([O-])c1nc(SCc2ccco2)ccc1Cl ZINC000034957832 368982816 /nfs/dbraw/zinc/98/28/16/368982816.db2.gz JOCJJTUUQIITRU-UHFFFAOYSA-N -1 0 269.709 3.319 10 0 CGAERM CC[C@](C)(Nc1cccc(Br)c1)C(=O)[O-] ZINC000037960587 369127472 /nfs/dbraw/zinc/12/74/72/369127472.db2.gz CWDWHYRQOKBELB-NSHDSACASA-N -1 0 272.142 3.114 10 0 CGAERM Cc1[nH]c(-c2ccc(Br)cc2)cc1C(=O)[O-] ZINC000041435290 369185239 /nfs/dbraw/zinc/18/52/39/369185239.db2.gz HCCPXHTXDUDAEE-UHFFFAOYSA-N -1 0 280.121 3.451 10 0 CGAERM O=C([O-])c1ccc(C(F)(F)C(F)(F)F)cc1F ZINC000066325684 369692195 /nfs/dbraw/zinc/69/21/95/369692195.db2.gz OFQGPZZCMGSNCB-UHFFFAOYSA-N -1 0 258.117 3.178 10 0 CGAERM C[C@H]([N-]C(=O)C(F)(F)F)c1ccccc1Br ZINC000070266798 369793117 /nfs/dbraw/zinc/79/31/17/369793117.db2.gz QYUVVUZMOWZDRP-LURJTMIESA-N -1 0 296.086 3.189 10 0 CGAERM O=C([O-])c1cnn(-c2ccccc2)c1-c1ccc(F)cc1 ZINC000075419366 369907843 /nfs/dbraw/zinc/90/78/43/369907843.db2.gz IOXZXQRTYPQQSM-UHFFFAOYSA-N -1 0 282.274 3.377 10 0 CGAERM CN(c1ccc(Cl)c(C(=O)[O-])c1)c1ccnc(Cl)n1 ZINC000098180784 370269334 /nfs/dbraw/zinc/26/93/34/370269334.db2.gz IUBLQZXLDXIMQJ-UHFFFAOYSA-N -1 0 298.129 3.250 10 0 CGAERM O=C1O[C@@H](c2ccc(O)cc2)C([O-])=C1Cc1ccccc1 ZINC000100062567 370271252 /nfs/dbraw/zinc/27/12/52/370271252.db2.gz AHKPCKHDSIQVNI-INIZCTEOSA-N -1 0 282.295 3.045 10 0 biogenic CGAERM CCCC1(CCC(=O)[O-])Cc2cc3c(cc2C1)OCO3 ZINC000169321906 372628830 /nfs/dbraw/zinc/62/88/30/372628830.db2.gz YUUHQQFHLXECRK-UHFFFAOYSA-N -1 0 276.332 3.165 10 0 CGAERM O=C([O-])c1ccc2c(c1)C(=O)c1cc(Cl)ccc1CC2 ZINC000169336755 372629944 /nfs/dbraw/zinc/62/99/44/372629944.db2.gz KOIACKFCCHNLAO-UHFFFAOYSA-N -1 0 286.714 3.368 10 0 CGAERM CC(C)c1ccc([C@H](C)NC(=O)C[C@H](C)CC(=O)[O-])cc1 ZINC000061835723 541885935 /nfs/dbraw/zinc/88/59/35/541885935.db2.gz LCRQKHCIRGFOEV-STQMWFEESA-N -1 0 291.391 3.488 10 0 CGAERM CC(C)(C)c1n[n-]c(=NCc2scnc2C2CC2)s1 ZINC000330137072 374448669 /nfs/dbraw/zinc/44/86/69/374448669.db2.gz NOWPHHQPSVBRFI-UHFFFAOYSA-N -1 0 294.449 3.204 10 0 CGAERM CO[C@@H](C)c1nc(=N[C@@H]2CCCc3ccccc32)s[n-]1 ZINC000336831557 375992182 /nfs/dbraw/zinc/99/21/82/375992182.db2.gz QJBZZQDAKOSMGT-GXFFZTMASA-N -1 0 289.404 3.157 10 0 CGAERM Cc1ccc(-c2nc(Cl)c([O-])c(Cl)n2)cc1 ZINC000211723452 376134976 /nfs/dbraw/zinc/13/49/76/376134976.db2.gz MSWMMNTUBXLCLJ-UHFFFAOYSA-N -1 0 255.104 3.464 10 0 CGAERM O=C([O-])c1cccc2c(Br)csc21 ZINC000137356070 542094369 /nfs/dbraw/zinc/09/43/69/542094369.db2.gz GBBHOOPLLPYXFZ-UHFFFAOYSA-N -1 0 257.108 3.362 10 0 CGAERM O=Cc1c(C(=O)[O-])cc(C(F)(F)F)cc1C(F)(F)F ZINC000575339945 377881053 /nfs/dbraw/zinc/88/10/53/377881053.db2.gz GDRSCIQRDCHOQL-UHFFFAOYSA-N -1 0 286.127 3.235 10 0 CGAERM Nc1cc(C(=O)[O-])c(C(F)(F)F)cc1C(F)(F)F ZINC000575379187 377890028 /nfs/dbraw/zinc/89/00/28/377890028.db2.gz ZJDQRLXZRMHSKP-UHFFFAOYSA-N -1 0 273.132 3.005 10 0 CGAERM Nc1ccc(C(F)(F)F)c(/C=C/C(=O)[O-])c1C(F)(F)F ZINC000575380498 377892884 /nfs/dbraw/zinc/89/28/84/377892884.db2.gz ALKJJSBHLAMJAJ-DAFODLJHSA-N -1 0 299.170 3.404 10 0 CGAERM O=Cc1ccc(C(F)(F)F)c(C(F)(F)F)c1[O-] ZINC000575380690 377892909 /nfs/dbraw/zinc/89/29/09/377892909.db2.gz HHTZAYLHMBBSAE-UHFFFAOYSA-N -1 0 258.117 3.242 10 0 CGAERM CCOc1cc(C(=O)[O-])cc(C(F)F)c1OCC ZINC000575645255 377926381 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285.384 3.182 10 0 CGAERM CCC[C@@H](C)c1nc2cc(C(F)F)cc([O-])n2n1 ZINC000725243239 544111878 /nfs/dbraw/zinc/11/18/78/544111878.db2.gz RJKHSCKDDPXOGZ-SSDOTTSWSA-N -1 0 255.268 3.276 10 0 CGAERM C[C@@H]1CCCC[C@H]1C[C@H](CNC(=O)C(C)(C)C)C(=O)[O-] ZINC000725245775 544111989 /nfs/dbraw/zinc/11/19/89/544111989.db2.gz GKWGXBYPKHGUES-FRRDWIJNSA-N -1 0 283.412 3.066 10 0 CGAERM CC(C)(C)C(=O)NC[C@H](C[C@H]1CCCC(C)(C)C1)C(=O)[O-] ZINC000725246854 544112778 /nfs/dbraw/zinc/11/27/78/544112778.db2.gz YYEJACKJEGZEQW-OLZOCXBDSA-N -1 0 297.439 3.456 10 0 CGAERM CCC1(CC)CCC[N@H+](Cc2ncccc2C(=O)[O-])C1 ZINC000656763905 419212172 /nfs/dbraw/zinc/21/21/72/419212172.db2.gz SZTGBUOVVBJFDR-UHFFFAOYSA-N -1 0 276.380 3.182 10 0 CGAERM CCC[C@H](NC(=O)Nc1ccc(C(C)C)cc1)C(=O)[O-] ZINC000040537555 270029989 /nfs/dbraw/zinc/02/99/89/270029989.db2.gz KDFQWKDHXUKQBW-ZDUSSCGKSA-N -1 0 278.352 3.185 10 0 CGAERM CC[C@H]1CCCCN1c1ccc(C(=O)[O-])cc1COC ZINC000097758365 288201595 /nfs/dbraw/zinc/20/15/95/288201595.db2.gz OGJVMNPZCTUCCP-AWEZNQCLSA-N -1 0 277.364 3.300 10 0 CGAERM CN1c2cc(C(=O)[O-])ccc2Sc2ccccc2C1=O ZINC000000216429 290317986 /nfs/dbraw/zinc/31/79/86/290317986.db2.gz YPKRTLLXHVVFNW-UHFFFAOYSA-N -1 0 285.324 3.126 10 0 CGAERM CCC(CC)N(C)c1c(F)cc(C(=O)[O-])cc1F ZINC000062721337 521543755 /nfs/dbraw/zinc/54/37/55/521543755.db2.gz CGVYLZSVBGKYEG-UHFFFAOYSA-N -1 0 257.280 3.288 10 0 CGAERM CC(C)CCc1noc(-c2cccc(C(=O)[O-])c2)n1 ZINC000061811221 519698552 /nfs/dbraw/zinc/69/85/52/519698552.db2.gz KIYQXDAAESQVAL-UHFFFAOYSA-N -1 0 260.293 3.023 10 0 CGAERM CCO[C@@H](CCOc1ccc(C(C)C)cc1)C(=O)[O-] ZINC000062759397 520304557 /nfs/dbraw/zinc/30/45/57/520304557.db2.gz AKSBGYZBDUQTDC-AWEZNQCLSA-N -1 0 266.337 3.069 10 0 CGAERM CCN(C[C@@H](C)C(=O)[O-])c1nc(-c2ccccc2)cs1 ZINC000061217467 521200262 /nfs/dbraw/zinc/20/02/62/521200262.db2.gz ZJGJTXFNKOTNAQ-LLVKDONJSA-N -1 0 290.388 3.357 10 0 CGAERM CCC(CC)(CCOc1ccccc1OC)C(=O)[O-] ZINC000057715165 521422054 /nfs/dbraw/zinc/42/20/54/521422054.db2.gz QGOPLYATELBJRU-UHFFFAOYSA-N -1 0 266.337 3.355 10 0 CGAERM CCc1nc(N(C)Cc2ccccc2)sc1C(=O)[O-] ZINC000054968010 522378793 /nfs/dbraw/zinc/37/87/93/522378793.db2.gz IRIGUOAAEARMKK-UHFFFAOYSA-N -1 0 276.361 3.040 10 0 CGAERM CN(c1ccnc2cc(Cl)ccc21)C(C)(C)C(=O)[O-] ZINC000061171349 523658779 /nfs/dbraw/zinc/65/87/79/523658779.db2.gz HMKWOBIQZLOMFC-UHFFFAOYSA-N -1 0 278.739 3.188 10 0 CGAERM CCc1c(C(=O)[O-])cnn1-c1c(C)cc(C)cc1C ZINC000055265752 523706700 /nfs/dbraw/zinc/70/67/00/523706700.db2.gz YSKGVUWVHYMCDU-UHFFFAOYSA-N -1 0 258.321 3.058 10 0 CGAERM CCC(C(=O)OC)=C([O-])c1ccc2ccccc2c1 ZINC000054441301 523812858 /nfs/dbraw/zinc/81/28/58/523812858.db2.gz IMRPAYXJLRSPTQ-AWEZNQCLSA-N -1 0 256.301 3.222 10 0 CGAERM Cc1ccc(Cl)cc1Nc1cccc(C(=O)[O-])n1 ZINC000051041763 524759581 /nfs/dbraw/zinc/75/95/81/524759581.db2.gz HUFFXOPNNLATEQ-UHFFFAOYSA-N -1 0 262.696 3.485 10 0 CGAERM C[C@H]1C[C@@H]1n1c(SCC(=O)[O-])nc2cccc(Cl)c21 ZINC000052293249 524864193 /nfs/dbraw/zinc/86/41/93/524864193.db2.gz 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ZINC000690116742 976277675 /nfs/dbraw/zinc/27/76/75/976277675.db2.gz BCJKTADHDCQBFZ-UHFFFAOYSA-N -1 0 268.316 3.269 10 0 CGAERM COc1cc(/C=C/C(=O)[O-])ccc1OCC1CC=CC1 ZINC000692053477 976399180 /nfs/dbraw/zinc/39/91/80/976399180.db2.gz SIDSUAZLMAVBOZ-VQHVLOKHSA-N -1 0 274.316 3.138 10 0 CGAERM Cc1ccc(NC(=O)[C@@H](C)C2CCC2)c(C(=O)[O-])c1 ZINC000692675303 976533837 /nfs/dbraw/zinc/53/38/37/976533837.db2.gz XYPPJQBBGYECAO-JTQLQIEISA-N -1 0 261.321 3.068 10 0 CGAERM CO[C@@H](CNc1cccc(C(=O)[O-])c1)C1CCCC1 ZINC000692933324 976552294 /nfs/dbraw/zinc/55/22/94/976552294.db2.gz HQQZCMUXKUQMSA-AWEZNQCLSA-N -1 0 263.337 3.002 10 0 CGAERM CC(C)(C)OCCCNc1nc(Cl)c(C(=O)[O-])s1 ZINC000695358153 976793838 /nfs/dbraw/zinc/79/38/38/976793838.db2.gz HNLPUXDUXRLTPM-UHFFFAOYSA-N -1 0 292.788 3.112 10 0 CGAERM C[C@H](Nc1ncc(C(=O)[O-])cc1Cl)c1cscn1 ZINC000697909321 976868012 /nfs/dbraw/zinc/86/80/12/976868012.db2.gz RMUVXFLSOCDFFS-LURJTMIESA-N -1 0 283.740 3.063 10 0 CGAERM 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