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([O-])[C@H]1CCc2cc(C3CCCCC3)c(Cl)cc21 ZINC000000000163 388344622 /nfs/dbraw/zinc/34/46/22/388344622.db2.gz OIRAEJWYWSAQNG-LBPRGKRZSA-N -1 0 278.779 4.502 10 0 in-man CJAERM O=C([O-])c1ccccc1Sc1cccc(Cl)c1Cl ZINC000000346929 169613486 /nfs/dbraw/zinc/61/34/86/169613486.db2.gz CVKOKYSJGJDVTA-UHFFFAOYSA-N -1 0 299.178 4.843 10 0 CJAERM Cc1ccc(-c2cc(C(=O)[O-])c3ccc(Cl)cc3n2)cc1 ZINC000000875154 169681880 /nfs/dbraw/zinc/68/18/80/169681880.db2.gz WKPLQKHGDFMEDC-UHFFFAOYSA-N -1 0 297.741 4.562 10 0 CJAERM O=C([O-])c1ccccc1Nc1ccc(-c2ccccc2)cc1 ZINC000001852734 169759771 /nfs/dbraw/zinc/75/97/71/169759771.db2.gz VSICPUMVMJXLOE-UHFFFAOYSA-N -1 0 289.334 4.795 10 0 CJAERM C[C@H](C(=O)[O-])c1cc(Cl)cc(-c2ccc(Cl)cc2)c1 ZINC000001854371 169760362 /nfs/dbraw/zinc/76/03/62/169760362.db2.gz IVHRLHIWQXQHGQ-VIFPVBQESA-N -1 0 295.165 4.849 10 0 CJAERM C[C@@H](C(=O)[O-])c1cc(Cl)cc(-c2ccc(Cl)cc2)c1 ZINC000001854372 169760346 /nfs/dbraw/zinc/76/03/46/169760346.db2.gz IVHRLHIWQXQHGQ-SECBINFHSA-N -1 0 295.165 4.849 10 0 CJAERM CCCCCOc1cc(CC(=O)[O-])cc(-c2ccccc2)c1 ZINC000002032692 169770239 /nfs/dbraw/zinc/77/02/39/169770239.db2.gz JNVPAMIKBRLTNU-UHFFFAOYSA-N -1 0 298.382 4.550 10 0 CJAERM Cc1c(Cl)cc(Nc2ccccc2C(=O)[O-])cc1Cl ZINC000003602068 169900874 /nfs/dbraw/zinc/90/08/74/169900874.db2.gz VSHGLGTZHRNGPP-UHFFFAOYSA-N -1 0 296.153 4.744 10 0 CJAERM CCc1ccc(-c2nc3ccccc3c(C(=O)[O-])c2C)s1 ZINC000004651409 567858665 /nfs/dbraw/zinc/85/86/65/567858665.db2.gz LFXBQLJVNGGWAJ-UHFFFAOYSA-N -1 0 297.379 4.532 10 0 CJAERM CC/C=C\C[C@@H]1C(=O)CC[C@@H]1CCCCCCCC(=O)[O-] ZINC000004654638 560198956 /nfs/dbraw/zinc/19/89/56/560198956.db2.gz BZXZFDKIRZBJEP-JMTMCXQRSA-N -1 0 294.435 4.753 10 0 in-vitro CJAERM CCC[C@@H]1CC[C@H](c2ccc(C(=O)[O-])cc2)C[C@@H]1C ZINC000004697377 170000981 /nfs/dbraw/zinc/00/09/81/170000981.db2.gz IKHAHEAJTGODOB-ZENOOKHLSA-N -1 0 260.377 4.705 10 0 CJAERM CCC[C@@H]1CC[C@@H](c2ccc(C(=O)[O-])cc2)C[C@@H]1C ZINC000004697378 170000935 /nfs/dbraw/zinc/00/09/35/170000935.db2.gz IKHAHEAJTGODOB-WOSRLPQWSA-N -1 0 260.377 4.705 10 0 CJAERM CCCCCCC(=O)CCCCCCCCC(=O)[O-] ZINC000004798470 560200043 /nfs/dbraw/zinc/20/00/43/560200043.db2.gz VBFPQNKLKQDSCH-UHFFFAOYSA-N -1 0 270.413 4.731 10 0 in-vitro CJAERM CCCCCC[C@@H]1CC[C@H](O)[C@@H]1CCCCCCC(=O)[O-] ZINC000005341497 170087933 /nfs/dbraw/zinc/08/79/33/170087933.db2.gz NMAOJFAMEOVURT-ZACQAIPSSA-N -1 0 298.467 4.769 10 0 in-man CJAERM CCCCCC[C@@H]1CC[C@@H](O)[C@@H]1CCCCCCC(=O)[O-] ZINC000005341500 170087641 /nfs/dbraw/zinc/08/76/41/170087641.db2.gz NMAOJFAMEOVURT-BRWVUGGUSA-N -1 0 298.467 4.769 10 0 in-man CJAERM O=C([O-])c1cscc1C(c1ccccc1)c1ccccc1 ZINC000005368287 170089949 /nfs/dbraw/zinc/08/99/49/170089949.db2.gz BYRUKMRBPYPFJR-UHFFFAOYSA-N -1 0 294.375 4.627 10 0 CJAERM Cc1ccc(C(C)(C)C)c(OCc2ccc(C(=O)[O-])cc2)c1 ZINC000005592312 170117087 /nfs/dbraw/zinc/11/70/87/170117087.db2.gz FDKLYSFSORXCAD-UHFFFAOYSA-N -1 0 298.382 4.570 10 0 CJAERM Cc1ccc(OCc2ccc(C(=O)[O-])cc2)c(C(C)(C)C)c1 ZINC000005592313 170117037 /nfs/dbraw/zinc/11/70/37/170117037.db2.gz DZZJOYFMWFXDAM-UHFFFAOYSA-N -1 0 298.382 4.570 10 0 CJAERM CCC(C)(C)c1ccc(OCc2ccc(C(=O)[O-])cc2)cc1 ZINC000005592314 170116919 /nfs/dbraw/zinc/11/69/19/170116919.db2.gz IJTKTHWGANOQAK-UHFFFAOYSA-N -1 0 298.382 4.651 10 0 CJAERM Cc1cccc(C(C)(C)C)c1OCc1ccc(C(=O)[O-])cc1 ZINC000005592315 170116927 /nfs/dbraw/zinc/11/69/27/170116927.db2.gz UFYMXJJCYKJOAW-UHFFFAOYSA-N -1 0 298.382 4.570 10 0 CJAERM CCSCCCCCCCCCCCC(=O)[O-] ZINC000005855962 170147491 /nfs/dbraw/zinc/14/74/91/170147491.db2.gz DSQBWINXXHAPMB-UHFFFAOYSA-N -1 0 260.443 4.725 10 0 CJAERM O=C([O-])c1ccc(-c2ccc(-c3cccs3)s2)s1 ZINC000006093643 170175598 /nfs/dbraw/zinc/17/55/98/170175598.db2.gz LUORRMUDVBMZFF-UHFFFAOYSA-N -1 0 292.406 4.903 10 0 CJAERM O=C([O-])/C(=C\c1ccc(Cl)c(Cl)c1)c1cccs1 ZINC000006222042 170183384 /nfs/dbraw/zinc/18/33/84/170183384.db2.gz LGJLBMDLLOJRQF-TWGQIWQCSA-N -1 0 299.178 4.680 10 0 CJAERM Cc1cc2cc(-c3ccc(Cl)c(C(=O)[O-])c3)[nH]c2cc1C ZINC000006744972 170238873 /nfs/dbraw/zinc/23/88/73/170238873.db2.gz HINWCMPTZXUHSI-UHFFFAOYSA-N -1 0 299.757 4.803 10 0 CJAERM CCCCCCSc1ccc(/C=C/C(=O)[O-])s1 ZINC000007261164 170273970 /nfs/dbraw/zinc/27/39/70/170273970.db2.gz QNULHEITRYSZMX-SOFGYWHQSA-N -1 0 270.419 4.518 10 0 CJAERM CC(C)(C)c1cc2c(CC(=O)[O-])coc2c(C(C)(C)C)c1 ZINC000008028803 170314838 /nfs/dbraw/zinc/31/48/38/170314838.db2.gz MTXHPMDGLDALJT-UHFFFAOYSA-N -1 0 288.387 4.655 10 0 CJAERM O=C([O-])C[C@@H](c1ccccc1)c1ccc(Cl)c(Cl)c1 ZINC000011628971 170428937 /nfs/dbraw/zinc/42/89/37/170428937.db2.gz JRHMQMLBHSQASA-LBPRGKRZSA-N -1 0 295.165 4.600 10 0 CJAERM O=C([O-])CCc1ccc(Oc2ccc3ccccc3c2)cc1 ZINC000011863348 170450284 /nfs/dbraw/zinc/45/02/84/170450284.db2.gz CRMHISANFAQERQ-UHFFFAOYSA-N -1 0 292.334 4.649 10 0 CJAERM O=C([O-])c1cccc(CSc2ccc3ccccc3c2)c1 ZINC000011864133 170450509 /nfs/dbraw/zinc/45/05/09/170450509.db2.gz OLMPTZWVZWAHCJ-UHFFFAOYSA-N -1 0 294.375 4.830 10 0 CJAERM Cc1cc(Oc2ccc(C(=O)[O-])cc2)ccc1C(C)C ZINC000011947505 170460487 /nfs/dbraw/zinc/46/04/87/170460487.db2.gz DLOXGEHBSXTEMR-UHFFFAOYSA-N -1 0 270.328 4.609 10 0 CJAERM CCCCCOc1ccc2ccccc2c1/C=C/C(=O)[O-] ZINC000011950484 170460888 /nfs/dbraw/zinc/46/08/88/170460888.db2.gz XYHLDIZDWZFBKA-ZRDIBKRKSA-N -1 0 284.355 4.507 10 0 CJAERM CCC(C)(C)c1ccc(Oc2ccc(C(=O)[O-])cc2)cc1 ZINC000011953121 170461290 /nfs/dbraw/zinc/46/12/90/170461290.db2.gz NUKQFQZBQLLZAJ-UHFFFAOYSA-N -1 0 284.355 4.865 10 0 CJAERM O=C([O-])[C@H](Sc1ccc2ccccc2c1)c1ccccc1 ZINC000011953704 170461357 /nfs/dbraw/zinc/46/13/57/170461357.db2.gz ZTCWONZBQVRMMD-QGZVFWFLSA-N -1 0 294.375 4.758 10 0 CJAERM Cc1oc(C(=O)[O-])cc1CSc1ccc(C(C)C)cc1 ZINC000011954251 170462096 /nfs/dbraw/zinc/46/20/96/170462096.db2.gz FCPIKLNHZSATDS-UHFFFAOYSA-N -1 0 290.384 4.702 10 0 CJAERM CC(C)CCC[C@@H](C)CCOc1ccc(C(=O)[O-])cc1 ZINC000012856327 170514392 /nfs/dbraw/zinc/51/43/92/170514392.db2.gz QOPZCHWOGWZKID-CQSZACIVSA-N -1 0 278.392 4.616 10 0 CJAERM CC/C=C\C[C@H]1C(=O)CC[C@H]1CCCCCCCC(=O)[O-] ZINC000013512681 560218076 /nfs/dbraw/zinc/21/80/76/560218076.db2.gz BZXZFDKIRZBJEP-GTOOTHNYSA-N -1 0 294.435 4.753 10 0 in-vitro CJAERM CC/C=C\CC[C@@H](O)C/C=C\CCCCCCCC(=O)[O-] ZINC000013512794 560218071 /nfs/dbraw/zinc/21/80/71/560218071.db2.gz OKIDIWHWTIMACU-MNEPGTOVSA-N -1 0 296.451 4.855 10 0 in-vitro CJAERM CC/C=C\C[C@@H]1C(=O)CC[C@H]1CCCCCCCC(=O)[O-] ZINC000013513962 560218084 /nfs/dbraw/zinc/21/80/84/560218084.db2.gz BZXZFDKIRZBJEP-WGTGFREXSA-N -1 0 294.435 4.753 10 0 in-vitro CJAERM CC/C=C\C[C@@H]1O/C1=C\C=C/CCCCCCCC(=O)[O-] ZINC000013515400 560218140 /nfs/dbraw/zinc/21/81/40/560218140.db2.gz YZBZORUZOSCZRN-DCUPSMFCSA-N -1 0 292.419 4.997 10 0 in-vitro CJAERM CCCCC[C@H](O)CCCCCCCCCC(=O)[O-] ZINC000014454648 170634457 /nfs/dbraw/zinc/63/44/57/170634457.db2.gz YNQGVRJFSHTULP-HNNXBMFYSA-N -1 0 272.429 4.523 10 0 in-vitro CJAERM CCC[C@H](O)C/C=C\C/C=C\CCCCCCCC(=O)[O-] ZINC000014494583 570395128 /nfs/dbraw/zinc/39/51/28/570395128.db2.gz MZQXAWAWDWCIKG-NSFOMKGLSA-N -1 0 296.451 4.855 10 0 endogenous,in-man CJAERM CC[C@H](O)/C=C/C=C\C/C=C\CCCCCCCC(=O)[O-] ZINC000014494726 574413472 /nfs/dbraw/zinc/41/34/72/574413472.db2.gz ILSZLGCGBGSHFR-INJZZNTLSA-N -1 0 294.435 4.631 10 0 endogenous,in-man CJAERM CC/C=C\C/C=C\C[C@@H]1O[C@@H]1CCCCCCCC(=O)[O-] ZINC000014616304 571716414 /nfs/dbraw/zinc/71/64/14/571716414.db2.gz JTEGNNHWOIJBJZ-RVINTLIZSA-N -1 0 294.435 4.872 10 0 endogenous,in-man CJAERM CC/C=C\C[C@@H]1O[C@@H]1C/C=C/CCCCCCCC(=O)[O-] ZINC000014616308 571716322 /nfs/dbraw/zinc/71/63/22/571716322.db2.gz BKKGUKSHPCTUGE-KZLGSACCSA-N -1 0 294.435 4.872 10 0 endogenous,in-man CJAERM CC[C@@H]1O[C@@H]1C/C=C\C/C=C/CCCCCCCC(=O)[O-] ZINC000014616311 571716307 /nfs/dbraw/zinc/71/63/07/571716307.db2.gz HKSDVVJONLXYKL-MPKMUAGZSA-N -1 0 294.435 4.872 10 0 endogenous,in-man CJAERM O=C([O-])CCc1c2ccccc2[nH]c1-c1ccc(Cl)cc1 ZINC000019725537 567210797 /nfs/dbraw/zinc/21/07/97/567210797.db2.gz VYYCFUXYPVRYEV-UHFFFAOYSA-N -1 0 299.757 4.506 10 0 CJAERM O=C([O-])CCc1c2cc(Cl)ccc2[nH]c1-c1ccccc1 ZINC000019725565 567211144 /nfs/dbraw/zinc/21/11/44/567211144.db2.gz ZXGAMSQGBBFFTJ-UHFFFAOYSA-N -1 0 299.757 4.506 10 0 CJAERM CC(C)c1ccc([C@H](C(=O)[O-])C2CCCCC2)cc1 ZINC000019726601 170845687 /nfs/dbraw/zinc/84/56/87/170845687.db2.gz AJDRUXPYHRAYPM-MRXNPFEDSA-N -1 0 260.377 4.559 10 0 CJAERM CC(C)c1ccc([C@@H](C(=O)[O-])C2CCCCC2)cc1 ZINC000019726602 170845407 /nfs/dbraw/zinc/84/54/07/170845407.db2.gz AJDRUXPYHRAYPM-INIZCTEOSA-N -1 0 260.377 4.559 10 0 CJAERM CC(C)(C)c1ccc([C@@H](C(=O)[O-])C2CCCCC2)cc1 ZINC000019726604 170845532 /nfs/dbraw/zinc/84/55/32/170845532.db2.gz GIJRMZBMEMCKGB-INIZCTEOSA-N -1 0 274.404 4.733 10 0 CJAERM O=C([O-])[C@H](c1ccc(Cl)c(Cl)c1)C1CCCCC1 ZINC000019726631 170845665 /nfs/dbraw/zinc/84/56/65/170845665.db2.gz SBLZZXZLXZALMV-ZDUSSCGKSA-N -1 0 287.186 4.742 10 0 CJAERM O=C([O-])c1cc(-c2ccccc2)c(-c2ccccc2)s1 ZINC000020329075 171151825 /nfs/dbraw/zinc/15/18/25/171151825.db2.gz PIZARWKKSUCXLR-UHFFFAOYSA-N -1 0 280.348 4.780 10 0 CJAERM CC(C)c1ccc(CSc2ccc(C(=O)[O-])cc2)cc1 ZINC000020362522 171161601 /nfs/dbraw/zinc/16/16/01/171161601.db2.gz WIBSYSMFYWEHKB-UHFFFAOYSA-N -1 0 286.396 4.801 10 0 CJAERM CC(C)c1ccc(CSc2ccccc2C(=O)[O-])cc1 ZINC000020362808 171161640 /nfs/dbraw/zinc/16/16/40/171161640.db2.gz USMLLMLSDCMSBU-UHFFFAOYSA-N -1 0 286.396 4.801 10 0 CJAERM CC(C)c1ccc(CCCCC(=O)[O-])c(C(C)C)c1 ZINC000020423259 171189967 /nfs/dbraw/zinc/18/99/67/171189967.db2.gz SJNGPFADNOAEFY-UHFFFAOYSA-N -1 0 262.393 4.731 10 0 CJAERM O=C([O-])CCCCc1ccc(C2CCCCC2)cc1 ZINC000020423263 171189919 /nfs/dbraw/zinc/18/99/19/171189919.db2.gz WNRFOFPOQOQRKE-UHFFFAOYSA-N -1 0 260.377 4.532 10 0 CJAERM CC[C@@H](C)c1ccc(C(F)(F)CCCC(=O)[O-])cc1 ZINC000020423392 171190507 /nfs/dbraw/zinc/19/05/07/171190507.db2.gz AXTVUYCQYVKRNQ-LLVKDONJSA-N -1 0 270.319 4.547 10 0 CJAERM CC[C@H](C)c1ccc(C(F)(F)CCCC(=O)[O-])cc1 ZINC000020423393 171190345 /nfs/dbraw/zinc/19/03/45/171190345.db2.gz AXTVUYCQYVKRNQ-NSHDSACASA-N -1 0 270.319 4.547 10 0 CJAERM O=C([O-])C1(c2c(Cl)cccc2Cl)CCCCCC1 ZINC000020429421 171194654 /nfs/dbraw/zinc/19/46/54/171194654.db2.gz YEGJFLXDLVBWJP-UHFFFAOYSA-N -1 0 287.186 4.670 10 0 CJAERM O=C([O-])C1(c2ccc(Cl)cc2Cl)CCCCCC1 ZINC000020429449 171194696 /nfs/dbraw/zinc/19/46/96/171194696.db2.gz PUCNPXQWPRKHCZ-UHFFFAOYSA-N -1 0 287.186 4.670 10 0 CJAERM Cc1cc(Oc2cccc(Cl)c2C(=O)[O-])ccc1Cl ZINC000021055599 171295692 /nfs/dbraw/zinc/29/56/92/171295692.db2.gz NLYHNLDFZXUFGG-UHFFFAOYSA-N -1 0 297.137 4.792 10 0 CJAERM O=C([O-])c1ccc(SCc2cccc3ccccc32)cc1 ZINC000021500192 171304763 /nfs/dbraw/zinc/30/47/63/171304763.db2.gz LBJVRUKNJBXOJD-UHFFFAOYSA-N -1 0 294.375 4.830 10 0 CJAERM Cc1cc(Cl)ccc1Oc1cccc(Cl)c1C(=O)[O-] ZINC000021519076 171314908 /nfs/dbraw/zinc/31/49/08/171314908.db2.gz PTIUHMXMPIYHAF-UHFFFAOYSA-N -1 0 297.137 4.792 10 0 CJAERM O=C([O-])c1sc2c(c1Cl)c(Cl)ccc2Cl ZINC000021953138 171340665 /nfs/dbraw/zinc/34/06/65/171340665.db2.gz FNEDAFASSBCDER-UHFFFAOYSA-N -1 0 281.547 4.560 10 0 CJAERM O=C([O-])c1c(-c2ccccc2)cccc1-c1ccccc1 ZINC000021991475 171346983 /nfs/dbraw/zinc/34/69/83/171346983.db2.gz UKJFDHQIVVKJTE-UHFFFAOYSA-N -1 0 274.319 4.719 10 0 CJAERM CC(C)c1ccc(SCc2ccc(C(=O)[O-])cc2)cc1 ZINC000022152315 171359389 /nfs/dbraw/zinc/35/93/89/171359389.db2.gz TXDQGIUGOGJXBW-UHFFFAOYSA-N -1 0 286.396 4.801 10 0 CJAERM Cc1ccc2c(c1)C=Cc1cc([C@@H](C)C(=O)[O-])ccc1S2 ZINC000026014093 171470523 /nfs/dbraw/zinc/47/05/23/171470523.db2.gz RMKNHULHSCDTMR-GFCCVEGCSA-N -1 0 296.391 4.818 10 0 CJAERM O=C([O-])CCCCCCc1ccc(-c2ccccc2)cc1 ZINC000026939456 171503580 /nfs/dbraw/zinc/50/35/80/171503580.db2.gz KDTWXOVZJLZABB-UHFFFAOYSA-N -1 0 282.383 4.931 10 0 CJAERM CC/C=C\C[C@H](O)/C=C/C=C/CCCCCCCC(=O)[O-] ZINC000027643574 171526410 /nfs/dbraw/zinc/52/64/10/171526410.db2.gz KLLGGGQNRTVBSU-GWNNJKJWSA-N -1 0 294.435 4.631 10 0 CJAERM C[C@@H](O)/C=C\C/C=C\C/C=C\CCCCCCCC(=O)[O-] ZINC000030730673 571743117 /nfs/dbraw/zinc/74/31/17/571743117.db2.gz PSQSSLVXOIJSMX-DJVQNROASA-N -1 0 294.435 4.631 10 0 endogenous,in-man CJAERM C[C@H](O)/C=C\C/C=C\C/C=C\CCCCCCCC(=O)[O-] ZINC000030730678 571742729 /nfs/dbraw/zinc/74/27/29/571742729.db2.gz PSQSSLVXOIJSMX-RZABLGLBSA-N -1 0 294.435 4.631 10 0 endogenous,in-man CJAERM CCCCC[C@@H](O)/C=C/C=C\C/C=C\CCCCC(=O)[O-] ZINC000031260126 566953814 /nfs/dbraw/zinc/95/38/14/566953814.db2.gz HNBLUNXZQNJFRB-UTOCLVECSA-N -1 0 294.435 4.631 10 0 in-vitro CJAERM Cc1ccc(-c2ccc(C(C)(C)C)cc2)c(C(=O)[O-])c1 ZINC000032003732 171683474 /nfs/dbraw/zinc/68/34/74/171683474.db2.gz DLARNRAIHIKOIL-UHFFFAOYSA-N -1 0 268.356 4.658 10 0 CJAERM Cc1ccc(C(=O)[O-])cc1-c1cc(Cl)ccc1Cl ZINC000032004012 171683688 /nfs/dbraw/zinc/68/36/88/171683688.db2.gz DTTLQCXCAJCDRZ-UHFFFAOYSA-N -1 0 281.138 4.667 10 0 CJAERM CC/C=C\C[C@@H](O)/C=C/C=C\CCCCCCCC(=O)[O-] ZINC000032303249 571743924 /nfs/dbraw/zinc/74/39/24/571743924.db2.gz KLLGGGQNRTVBSU-YVCRHRKHSA-N -1 0 294.435 4.631 10 0 endogenous,in-man CJAERM CC/C=C\C[C@@H]1O[C@@H]1C/C=C\CCCCCCCC(=O)[O-] ZINC000032821770 571744846 /nfs/dbraw/zinc/74/48/46/571744846.db2.gz BKKGUKSHPCTUGE-ZQCGFPFMSA-N -1 0 294.435 4.872 10 0 endogenous,in-man CJAERM CC[C@@H]1O[C@@H]1C/C=C\C/C=C\CCCCCCCC(=O)[O-] ZINC000032821792 571744795 /nfs/dbraw/zinc/74/47/95/571744795.db2.gz HKSDVVJONLXYKL-YNOGVTSOSA-N -1 0 294.435 4.872 10 0 endogenous,in-man CJAERM CCC1=Nc2cc(C(=O)[O-])ccc2Sc2ccc(C)cc21 ZINC000032917412 567886350 /nfs/dbraw/zinc/88/63/50/567886350.db2.gz MUUVTNXNXJCEPO-UHFFFAOYSA-N -1 0 297.379 4.689 10 0 CJAERM CCCC/C=C/C=C/C=C/CCCCC(=O)CCC(=O)[O-] ZINC000033832258 560088419 /nfs/dbraw/zinc/08/84/19/560088419.db2.gz DTRGDWOPRCXRET-SUTYWZMXSA-N -1 0 292.419 4.840 10 0 biogenic,in-vitro CJAERM O=C([O-])c1cc2sccc2c(-c2ccc(Cl)cc2)c1 ZINC000034111740 171831745 /nfs/dbraw/zinc/83/17/45/171831745.db2.gz NUOSKKGCLQNEPV-UHFFFAOYSA-N -1 0 288.755 4.920 10 0 CJAERM Cc1ccc(-c2ccc(C(=O)[O-])s2)c2ccccc12 ZINC000034960975 171905827 /nfs/dbraw/zinc/90/58/27/171905827.db2.gz PXWHHGZHCGHBKH-UHFFFAOYSA-N -1 0 268.337 4.575 10 0 CJAERM CC(C)(C)c1ccc(SCc2occc2C(=O)[O-])cc1 ZINC000035189190 172044195 /nfs/dbraw/zinc/04/41/95/172044195.db2.gz UKIRPSIWDAAYEB-UHFFFAOYSA-N -1 0 290.384 4.568 10 0 CJAERM O=C([O-])CCCCC(F)(F)c1csc2ccccc21 ZINC000035324706 172126763 /nfs/dbraw/zinc/12/67/63/172126763.db2.gz SXLCTTXDNBWSHI-UHFFFAOYSA-N -1 0 284.327 4.638 10 0 CJAERM O=C([O-])CCCCC(F)(F)c1ccc(Cl)c(Cl)c1 ZINC000035324721 172126645 /nfs/dbraw/zinc/12/66/45/172126645.db2.gz FQQBNOCZZMWPMT-UHFFFAOYSA-N -1 0 297.128 4.730 10 0 CJAERM O=C([O-])CCCCC(F)(F)c1cc(Cl)ccc1Cl ZINC000035324724 172126573 /nfs/dbraw/zinc/12/65/73/172126573.db2.gz HATXJZSBYQPXDI-UHFFFAOYSA-N -1 0 297.128 4.730 10 0 CJAERM CCCCCCOc1c(Cl)cc(Cl)cc1C(=O)[O-] ZINC000035662422 172340402 /nfs/dbraw/zinc/34/04/02/172340402.db2.gz WUVWLJITDIHPHW-UHFFFAOYSA-N -1 0 291.174 4.651 10 0 CJAERM CCC(CC)[C@@H](CC(=O)[O-])c1c(C)cc(C)cc1C ZINC000036140795 172464269 /nfs/dbraw/zinc/46/42/69/172464269.db2.gz ZZTCEISZEYRDFE-OAHLLOKOSA-N -1 0 262.393 4.606 10 0 CJAERM CC[C@@H](C)c1ccc(/C(=C/C(=O)[O-])CC(C)C)cc1 ZINC000036173244 172493173 /nfs/dbraw/zinc/49/31/73/172493173.db2.gz XSAYRQKJGBCNEJ-KWWJGWKXSA-N -1 0 260.377 4.714 10 0 CJAERM O=C([O-])/C=C/c1ccc(-c2ccc(Cl)cc2Cl)s1 ZINC000036666680 172646552 /nfs/dbraw/zinc/64/65/52/172646552.db2.gz CRCLGYAHMHFSJG-ZZXKWVIFSA-N -1 0 299.178 4.820 10 0 CJAERM CC(C)n1c(C(=O)[O-])ccc1-c1ccc(Cl)c(Cl)c1 ZINC000036917830 172803729 /nfs/dbraw/zinc/80/37/29/172803729.db2.gz ZCDBNGZLVDPZGP-UHFFFAOYSA-N -1 0 298.169 4.741 10 0 CJAERM CC[C@@H](Nc1ccc(Cl)c(C(=O)[O-])c1)c1cccs1 ZINC000037120836 172969762 /nfs/dbraw/zinc/96/97/62/172969762.db2.gz JLFGJXQCAXOIBA-GFCCVEGCSA-N -1 0 295.791 4.663 10 0 CJAERM CC[C@@H](C)C[C@@H](CC)Nc1ccc(Cl)c(C(=O)[O-])c1 ZINC000037120986 172969727 /nfs/dbraw/zinc/96/97/27/172969727.db2.gz FUPJAFPWKLYHRX-GHMZBOCLSA-N -1 0 283.799 4.665 10 0 CJAERM CC[C@@H](C)C[C@H](CC)Nc1ccc(Cl)c(C(=O)[O-])c1 ZINC000037120988 172969761 /nfs/dbraw/zinc/96/97/61/172969761.db2.gz FUPJAFPWKLYHRX-MNOVXSKESA-N -1 0 283.799 4.665 10 0 CJAERM CC(C)(C)SCc1c(C(=O)[O-])sc2cccc(F)c21 ZINC000037329433 173130332 /nfs/dbraw/zinc/13/03/32/173130332.db2.gz HGGXMEGPVQKOLZ-UHFFFAOYSA-N -1 0 298.404 4.770 10 0 CJAERM CC(C)CSCc1c(C(=O)[O-])sc2cccc(F)c21 ZINC000037329573 173130052 /nfs/dbraw/zinc/13/00/52/173130052.db2.gz IMMBITAMTOCWMF-UHFFFAOYSA-N -1 0 298.404 4.628 10 0 CJAERM O=C([O-])/C(=C\c1cc(Cl)cc(Cl)c1)c1ccccc1 ZINC000037423239 173198392 /nfs/dbraw/zinc/19/83/92/173198392.db2.gz VAEIYJQXONSNNY-ZSOIEALJSA-N -1 0 293.149 4.619 10 0 CJAERM CCCCCC[C@@H](Cc1ccc(Cl)cc1)C(=O)[O-] ZINC000037653509 173603715 /nfs/dbraw/zinc/60/37/15/173603715.db2.gz JCYGTSUHWDBPCM-ZDUSSCGKSA-N -1 0 268.784 4.554 10 0 CJAERM CCCCCC[C@H](Cc1ccc(Cl)cc1)C(=O)[O-] ZINC000037653511 173603738 /nfs/dbraw/zinc/60/37/38/173603738.db2.gz JCYGTSUHWDBPCM-CYBMUJFWSA-N -1 0 268.784 4.554 10 0 CJAERM CC(C)c1ccc(C(F)(F)CCCCC(=O)[O-])cc1 ZINC000038064116 174075517 /nfs/dbraw/zinc/07/55/17/174075517.db2.gz JJZTVWGRZRXCLL-UHFFFAOYSA-N -1 0 270.319 4.547 10 0 CJAERM CC[C@@H](C)c1ccc(-c2ccccc2C(=O)[O-])cc1 ZINC000038068705 174080243 /nfs/dbraw/zinc/08/02/43/174080243.db2.gz VLRUADTZOWYOFI-GFCCVEGCSA-N -1 0 254.329 4.565 10 0 CJAERM CC[C@H](C)c1ccc(-c2ccccc2C(=O)[O-])cc1 ZINC000038068706 174080657 /nfs/dbraw/zinc/08/06/57/174080657.db2.gz VLRUADTZOWYOFI-LBPRGKRZSA-N -1 0 254.329 4.565 10 0 CJAERM CC(C)(C)c1ccc([C@@H](CCc2ccccc2)C(=O)[O-])cc1 ZINC000038957825 174160587 /nfs/dbraw/zinc/16/05/87/174160587.db2.gz UKABBSPHYWCDSG-GOSISDBHSA-N -1 0 296.410 4.785 10 0 CJAERM CC(C)(C)c1ccc([C@H](CCc2ccccc2)C(=O)[O-])cc1 ZINC000038957826 174160423 /nfs/dbraw/zinc/16/04/23/174160423.db2.gz UKABBSPHYWCDSG-SFHVURJKSA-N -1 0 296.410 4.785 10 0 CJAERM Cc1c(Cl)cc(Cl)cc1Nc1ccccc1C(=O)[O-] ZINC000039127665 174163773 /nfs/dbraw/zinc/16/37/73/174163773.db2.gz YFQYHGDPYZECGC-UHFFFAOYSA-N -1 0 296.153 4.744 10 0 CJAERM CC[C@]1(CC(=O)[O-])CCCc2c3cccc(C(C)C)c3[nH]c21 ZINC000039202919 174165864 /nfs/dbraw/zinc/16/58/64/174165864.db2.gz DZEJINUDHGEWIN-LJQANCHMSA-N -1 0 299.414 4.750 10 0 CJAERM CC[C@@]1(CC(=O)[O-])CCCc2c3cccc(C(C)C)c3[nH]c21 ZINC000039202920 174165673 /nfs/dbraw/zinc/16/56/73/174165673.db2.gz DZEJINUDHGEWIN-IBGZPJMESA-N -1 0 299.414 4.750 10 0 CJAERM CC(C)(C)c1cccc(/C=C/c2ccc(C(=O)[O-])cc2)c1 ZINC000040465473 174274425 /nfs/dbraw/zinc/27/44/25/174274425.db2.gz KRUGFYCCHDOKQB-BQYQJAHWSA-N -1 0 280.367 4.853 10 0 CJAERM O=C([O-])[C@@H](c1ccc(Cl)cc1Cl)C1CCCCC1 ZINC000041463466 174556345 /nfs/dbraw/zinc/55/63/45/174556345.db2.gz JNFVGYFXDWGMJL-CYBMUJFWSA-N -1 0 287.186 4.742 10 0 CJAERM O=C([O-])[C@H](c1ccc(Cl)cc1Cl)C1CCCCC1 ZINC000041463467 174556280 /nfs/dbraw/zinc/55/62/80/174556280.db2.gz JNFVGYFXDWGMJL-ZDUSSCGKSA-N -1 0 287.186 4.742 10 0 CJAERM CC(C)c1cc(C(=O)[O-])sc1-n1ccc2ccccc21 ZINC000049454526 517484394 /nfs/dbraw/zinc/48/43/94/517484394.db2.gz GQMQUDSQUUMJLA-UHFFFAOYSA-N -1 0 285.368 4.514 10 0 CJAERM CC(C)c1ccc(-c2cc(C(=O)[O-])ccc2Cl)cc1 ZINC000049868510 519833774 /nfs/dbraw/zinc/83/37/74/519833774.db2.gz FDKZFPFDRKTCGL-UHFFFAOYSA-N -1 0 274.747 4.829 10 0 CJAERM CCCc1c2cc(-c3ccccc3)ccc2oc1C(=O)[O-] ZINC000052068583 521341765 /nfs/dbraw/zinc/34/17/65/521341765.db2.gz JQERGARABQHZBB-UHFFFAOYSA-N -1 0 280.323 4.751 10 0 CJAERM CC(C)c1c2cc(-c3ccccc3)ccc2oc1C(=O)[O-] ZINC000052068584 519830810 /nfs/dbraw/zinc/83/08/10/519830810.db2.gz FGIPNQGGOUDSIE-UHFFFAOYSA-N -1 0 280.323 4.921 10 0 CJAERM O=C([O-])c1oc2ccc(-c3ccccc3)cc2c1C1CC1 ZINC000052068586 526411492 /nfs/dbraw/zinc/41/14/92/526411492.db2.gz OVTJWVHHXAZBTF-UHFFFAOYSA-N -1 0 278.307 4.675 10 0 CJAERM Cc1ccc(C)c(Sc2cccc(Cl)c2C(=O)[O-])c1 ZINC000054554005 524201811 /nfs/dbraw/zinc/20/18/11/524201811.db2.gz VCAQEBAFACBYJQ-UHFFFAOYSA-N -1 0 292.787 4.806 10 0 CJAERM Cc1ccccc1CSc1cccc(Cl)c1C(=O)[O-] ZINC000054965052 525185235 /nfs/dbraw/zinc/18/52/35/525185235.db2.gz MHKYNACPAHCUCQ-UHFFFAOYSA-N -1 0 292.787 4.639 10 0 CJAERM Cc1cccc(CSc2ccc(Cl)cc2C(=O)[O-])c1 ZINC000054965229 524462577 /nfs/dbraw/zinc/46/25/77/524462577.db2.gz DFLRRBYHQBAVSK-UHFFFAOYSA-N -1 0 292.787 4.639 10 0 CJAERM Cc1ccc2c(c1)c(-c1ccc(Cl)cc1)c(C(=O)[O-])n2C ZINC000058823711 567217984 /nfs/dbraw/zinc/21/79/84/567217984.db2.gz NETSGDPWFNAOHF-UHFFFAOYSA-N -1 0 299.757 4.505 10 0 CJAERM CC(C)(C)c1ccc([C@@H]2CCCCC[C@@H]2C(=O)[O-])cc1 ZINC000062667515 519047370 /nfs/dbraw/zinc/04/73/70/519047370.db2.gz ZPKOWIQKAJMSSR-HOTGVXAUSA-N -1 0 274.404 4.733 10 0 CJAERM CC(C)(C)c1ccc([C@H]2CCCCC[C@@H]2C(=O)[O-])cc1 ZINC000062667517 519049660 /nfs/dbraw/zinc/04/96/60/519049660.db2.gz ZPKOWIQKAJMSSR-CVEARBPZSA-N -1 0 274.404 4.733 10 0 CJAERM CC(C)(C)c1ccc([C@@H]2CCCCC[C@H]2C(=O)[O-])cc1 ZINC000062667518 519048498 /nfs/dbraw/zinc/04/84/98/519048498.db2.gz ZPKOWIQKAJMSSR-JKSUJKDBSA-N -1 0 274.404 4.733 10 0 CJAERM CC(C)(C)c1ccc([C@H]2CCCCC[C@H]2C(=O)[O-])cc1 ZINC000062667519 519052273 /nfs/dbraw/zinc/05/22/73/519052273.db2.gz ZPKOWIQKAJMSSR-HZPDHXFCSA-N -1 0 274.404 4.733 10 0 CJAERM O=C([O-])[C@H]1CCCCC[C@H]1c1ccc(Cl)c(Cl)c1 ZINC000062673132 526319191 /nfs/dbraw/zinc/31/91/91/526319191.db2.gz RQBFEUDRPKONDF-QWRGUYRKSA-N -1 0 287.186 4.742 10 0 CJAERM O=C([O-])[C@H]1CCCCC[C@@H]1c1ccc(Cl)c(Cl)c1 ZINC000062673133 526319315 /nfs/dbraw/zinc/31/93/15/526319315.db2.gz RQBFEUDRPKONDF-MNOVXSKESA-N -1 0 287.186 4.742 10 0 CJAERM O=C([O-])[C@@H]1CCCCC[C@H]1c1ccc(Cl)c(Cl)c1 ZINC000062673134 527660181 /nfs/dbraw/zinc/66/01/81/527660181.db2.gz RQBFEUDRPKONDF-WDEREUQCSA-N -1 0 287.186 4.742 10 0 CJAERM O=C([O-])[C@@H]1CCCCC[C@@H]1c1ccc(Cl)c(Cl)c1 ZINC000062673135 527660328 /nfs/dbraw/zinc/66/03/28/527660328.db2.gz RQBFEUDRPKONDF-GHMZBOCLSA-N -1 0 287.186 4.742 10 0 CJAERM O=C([O-])[C@H]1CCCCC[C@H]1c1cc(Cl)ccc1Cl ZINC000062673156 526319037 /nfs/dbraw/zinc/31/90/37/526319037.db2.gz RITRMYPKBABYLG-MNOVXSKESA-N -1 0 287.186 4.742 10 0 CJAERM O=C([O-])[C@H]1CCCCC[C@@H]1c1cc(Cl)ccc1Cl ZINC000062673157 526319116 /nfs/dbraw/zinc/31/91/16/526319116.db2.gz RITRMYPKBABYLG-QWRGUYRKSA-N -1 0 287.186 4.742 10 0 CJAERM O=C([O-])[C@@H]1CCCCC[C@H]1c1cc(Cl)ccc1Cl ZINC000062673158 527659556 /nfs/dbraw/zinc/65/95/56/527659556.db2.gz RITRMYPKBABYLG-GHMZBOCLSA-N -1 0 287.186 4.742 10 0 CJAERM O=C([O-])[C@@H]1CCCCC[C@@H]1c1cc(Cl)ccc1Cl ZINC000062673159 527658998 /nfs/dbraw/zinc/65/89/98/527658998.db2.gz RITRMYPKBABYLG-WDEREUQCSA-N -1 0 287.186 4.742 10 0 CJAERM O=C([O-])[C@H]1CCCCC[C@H]1c1cccc(Cl)c1Cl ZINC000062673168 526319216 /nfs/dbraw/zinc/31/92/16/526319216.db2.gz AWERDYXVOBPHPS-ONGXEEELSA-N -1 0 287.186 4.742 10 0 CJAERM O=C([O-])[C@H]1CCCCC[C@@H]1c1cccc(Cl)c1Cl ZINC000062673169 526318871 /nfs/dbraw/zinc/31/88/71/526318871.db2.gz AWERDYXVOBPHPS-KOLCDFICSA-N -1 0 287.186 4.742 10 0 CJAERM O=C([O-])[C@@H]1CCCCC[C@H]1c1cccc(Cl)c1Cl ZINC000062673170 527660242 /nfs/dbraw/zinc/66/02/42/527660242.db2.gz AWERDYXVOBPHPS-GXSJLCMTSA-N -1 0 287.186 4.742 10 0 CJAERM O=C([O-])[C@@H]1CCCCC[C@@H]1c1cccc(Cl)c1Cl ZINC000062673171 527659492 /nfs/dbraw/zinc/65/94/92/527659492.db2.gz AWERDYXVOBPHPS-MWLCHTKSSA-N -1 0 287.186 4.742 10 0 CJAERM Cc1ccccc1CSc1cc(Cl)ccc1C(=O)[O-] ZINC000062787845 525186239 /nfs/dbraw/zinc/18/62/39/525186239.db2.gz SJNDTNZWRFMFAG-UHFFFAOYSA-N -1 0 292.787 4.639 10 0 CJAERM CCSc1ccc(-c2cc(Cl)cc(C(=O)[O-])c2)cc1 ZINC000065353962 175720370 /nfs/dbraw/zinc/72/03/70/175720370.db2.gz DOSMQWPZYADGDK-UHFFFAOYSA-N -1 0 292.787 4.817 10 0 CJAERM Cc1cccc(-c2cccc3ccccc32)c1C(=O)[O-] ZINC000065354048 175720550 /nfs/dbraw/zinc/72/05/50/175720550.db2.gz RRVVFRUFTRZJIJ-UHFFFAOYSA-N -1 0 262.308 4.513 10 0 CJAERM O=C([O-])c1ccc(Cl)cc1-c1cccc2ccccc21 ZINC000065354065 175720590 /nfs/dbraw/zinc/72/05/90/175720590.db2.gz WADSTBKGPDCUCD-UHFFFAOYSA-N -1 0 282.726 4.858 10 0 CJAERM O=C([O-])c1c(Cl)cccc1-c1cccc2ccccc21 ZINC000065354066 175720602 /nfs/dbraw/zinc/72/06/02/175720602.db2.gz 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GHZSYIAPYGELQR-UHFFFAOYSA-N -1 0 298.235 4.518 10 0 CJAERM CC(C)/C(=C\CCC(=O)[O-])c1ccc(C(C)C)cc1 ZINC000071586667 176213087 /nfs/dbraw/zinc/21/30/87/176213087.db2.gz KVNXLJAEPRTNBT-OMCISZLKSA-N -1 0 260.377 4.714 10 0 CJAERM C/C(=C\CCCC(=O)[O-])c1ccc(C(C)(C)C)cc1 ZINC000071586669 176213132 /nfs/dbraw/zinc/21/31/32/176213132.db2.gz ULOVLDCUDUNAOW-NTUHNPAUSA-N -1 0 260.377 4.642 10 0 CJAERM Cc1ccc(/C(=C/CCCC(=O)[O-])C(C)C)cc1C ZINC000071586672 176213198 /nfs/dbraw/zinc/21/31/98/176213198.db2.gz OVOSGBFQQSAAPP-FRKPEAEDSA-N -1 0 260.377 4.598 10 0 CJAERM Cc1ccc(C)c(/C(=C/CCCC(=O)[O-])C(C)C)c1 ZINC000071586673 176213002 /nfs/dbraw/zinc/21/30/02/176213002.db2.gz VELBWSIRGINMQF-VIZOYTHASA-N -1 0 260.377 4.598 10 0 CJAERM Cc1ccc(/C(=C/CCCC(=O)[O-])C(C)C)c(C)c1 ZINC000071586676 176212965 /nfs/dbraw/zinc/21/29/65/176212965.db2.gz SCKXNLRFVOOLAX-VIZOYTHASA-N -1 0 260.377 4.598 10 0 CJAERM CCCc1ccc(/C(=C\C(=O)[O-])CC(C)(C)C)cc1 ZINC000071586691 176213149 /nfs/dbraw/zinc/21/31/49/176213149.db2.gz 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CC[C@H](C)c1ccc([C@@H](CC(=O)[O-])C(C)(C)C)cc1 ZINC000076675340 177055956 /nfs/dbraw/zinc/05/59/56/177055956.db2.gz WWCUHTDZLDRZFW-SWLSCSKDSA-N -1 0 262.393 4.805 10 0 CJAERM CC[C@@H](C)c1ccc([C@H](CC(=O)[O-])C(C)(C)C)cc1 ZINC000076675346 177055986 /nfs/dbraw/zinc/05/59/86/177055986.db2.gz WWCUHTDZLDRZFW-DOMZBBRYSA-N -1 0 262.393 4.805 10 0 CJAERM CC[C@H](C)c1ccc([C@H](CC(=O)[O-])C(C)(C)C)cc1 ZINC000076675348 177056135 /nfs/dbraw/zinc/05/61/35/177056135.db2.gz WWCUHTDZLDRZFW-WFASDCNBSA-N -1 0 262.393 4.805 10 0 CJAERM Cc1ccc(C(C)C)cc1[C@H](CC(=O)[O-])CC(C)C ZINC000076675379 177055993 /nfs/dbraw/zinc/05/59/93/177055993.db2.gz FNGNPAZNPXKJDG-HNNXBMFYSA-N -1 0 262.393 4.723 10 0 CJAERM Cc1ccc(C(C)C)cc1[C@@H](CC(=O)[O-])CC(C)C ZINC000076675384 177055929 /nfs/dbraw/zinc/05/59/29/177055929.db2.gz FNGNPAZNPXKJDG-OAHLLOKOSA-N -1 0 262.393 4.723 10 0 CJAERM CC(C)(C)c1c2cc(Cl)cc(Cl)c2oc1C(=O)[O-] ZINC000077071737 177187637 /nfs/dbraw/zinc/18/76/37/177187637.db2.gz QDCIPJSFRGZWTP-UHFFFAOYSA-N -1 0 287.142 4.735 10 0 CJAERM CC(C)(C)c1c2ccc3ccccc3c2oc1C(=O)[O-] ZINC000077072264 177188690 /nfs/dbraw/zinc/18/86/90/177188690.db2.gz XSFLHYQETQPRMC-UHFFFAOYSA-N -1 0 268.312 4.582 10 0 CJAERM Cc1ccc2cc(C(=O)[O-])nc(-c3ccccc3Cl)c2c1 ZINC000077258502 177245720 /nfs/dbraw/zinc/24/57/20/177245720.db2.gz FERUOSAIKDKVPU-UHFFFAOYSA-N -1 0 297.741 4.562 10 0 CJAERM CC[C@@H](C)c1ccc(-c2cc(C(=O)[O-])cs2)cc1 ZINC000082569709 178104496 /nfs/dbraw/zinc/10/44/96/178104496.db2.gz SJTXFAJXFYXRHZ-SNVBAGLBSA-N -1 0 260.358 4.627 10 0 CJAERM CC[C@H](C)c1ccc(-c2cc(C(=O)[O-])cs2)cc1 ZINC000082569710 178104262 /nfs/dbraw/zinc/10/42/62/178104262.db2.gz SJTXFAJXFYXRHZ-JTQLQIEISA-N -1 0 260.358 4.627 10 0 CJAERM CC(C)(CCc1ccc(C2CCCCC2)cc1)C(=O)[O-] ZINC000082586013 178121034 /nfs/dbraw/zinc/12/10/34/178121034.db2.gz SOKKXFUCIZAEFC-UHFFFAOYSA-N -1 0 274.404 4.778 10 0 CJAERM CCCCc1ccc(-c2ccc(/C=C\C(=O)[O-])s2)cc1 ZINC000083316281 178380638 /nfs/dbraw/zinc/38/06/38/178380638.db2.gz MHVHXABZECCFPX-BENRWUELSA-N 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/nfs/dbraw/zinc/06/81/56/186068156.db2.gz HWIFOFLBVBBCHQ-UHFFFAOYSA-N -1 0 296.153 4.744 10 0 CJAERM CC(C)CCC1(C(=O)[O-])CCC(C(C)(C)C)CC1 ZINC000109673721 186268855 /nfs/dbraw/zinc/26/88/55/186268855.db2.gz WYEMGIXEVJTYQT-UHFFFAOYSA-N -1 0 254.414 4.730 10 0 CJAERM C[C@@H](CCc1ccc2oc3ccccc3c2c1)CC(=O)[O-] ZINC000110375398 186294108 /nfs/dbraw/zinc/29/41/08/186294108.db2.gz IQIKCWCRXUZOGZ-LBPRGKRZSA-N -1 0 282.339 4.629 10 0 CJAERM C[C@H](CCc1ccc2oc3ccccc3c2c1)CC(=O)[O-] ZINC000110375402 186294502 /nfs/dbraw/zinc/29/45/02/186294502.db2.gz IQIKCWCRXUZOGZ-GFCCVEGCSA-N -1 0 282.339 4.629 10 0 CJAERM C/C=C/c1c(C)ccc(C)c1OCCCC(C)(C)C(=O)[O-] ZINC000504685894 332718205 /nfs/dbraw/zinc/71/82/05/332718205.db2.gz JVBPONSUILUXDV-SOFGYWHQSA-N -1 0 290.403 4.606 10 0 CJAERM O=C([O-])CCc1c2cccc(Cl)c2[nH]c1-c1ccccc1 ZINC000616568429 570408713 /nfs/dbraw/zinc/40/87/13/570408713.db2.gz BMUXBVXQZIBWQE-UHFFFAOYSA-N -1 0 299.757 4.506 10 0 CJAERM CCCC[C@@H](C)c1cc(Br)sc1C(=O)[O-] ZINC000675057945 570365134 /nfs/dbraw/zinc/36/51/34/570365134.db2.gz NUMZQMNMNXVWPD-SSDOTTSWSA-N -1 0 291.210 4.503 10 0 CJAERM CCCC[C@H](C)c1cc(Br)sc1C(=O)[O-] ZINC000675057947 570365105 /nfs/dbraw/zinc/36/51/05/570365105.db2.gz NUMZQMNMNXVWPD-ZETCQYMHSA-N -1 0 291.210 4.503 10 0 CJAERM CC(C)CCc1occ(-c2ccc(Cl)cc2)c1C(=O)[O-] ZINC000725246155 567908261 /nfs/dbraw/zinc/90/82/61/567908261.db2.gz LFFJFSURDFSYQH-UHFFFAOYSA-N -1 0 292.762 4.887 10 0 CJAERM CC(C)(C)c1occ(-c2ccc(Cl)cc2)c1C(=O)[O-] ZINC000725246439 570255777 /nfs/dbraw/zinc/25/57/77/570255777.db2.gz MUFKGKQWSHCYJG-UHFFFAOYSA-N -1 0 278.735 4.596 10 0 CJAERM CC(C)CCc1occ(-c2ccc(F)cc2F)c1C(=O)[O-] ZINC000725246525 567908604 /nfs/dbraw/zinc/90/86/04/567908604.db2.gz OVTYMPHIKTVARM-UHFFFAOYSA-N -1 0 294.297 4.512 10 0 CJAERM