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)=C[C@@H]1Oc2cc(O)ccc2-c2oc3cc([O-])cc(O)c3c(=O)c21 ZINC000003980114 204117418 /nfs/dbraw/zinc/11/74/18/204117418.db2.gz VHNPAPHWKVLGHG-HNNXBMFYSA-N -1 0 352.342 3.977 10 0 endogenous,in-man FHAERM CCCC[C@@H](Sc1ccc2nnc(-c3ccc(C)cc3)n2n1)C(=O)[O-] ZINC000004164875 204124778 /nfs/dbraw/zinc/12/47/78/204124778.db2.gz KVHVUAGJHXLQOM-CQSZACIVSA-N -1 0 356.451 3.835 10 0 FHAERM CC1(C)C=Cc2c(O)c(-c3coc4cc([O-])cc(O)c4c3=O)ccc2O1 ZINC000005762063 204224468 /nfs/dbraw/zinc/22/44/68/204224468.db2.gz KIZPADOTOCPASX-UHFFFAOYSA-N -1 0 352.342 3.761 10 0 biogenic,in-vitro FHAERM CC(C)[C@H](NC(=O)COc1ccc(C(C)(C)c2ccccc2)cc1)C(=O)[O-] ZINC000008027402 204315432 /nfs/dbraw/zinc/31/54/32/204315432.db2.gz GSFDLJAJILLEMO-FQEVSTJZSA-N -1 0 369.461 3.617 10 0 FHAERM O=C([O-])COc1ccccc1/C=C1/SC(=O)N(c2ccc(F)cc2)C1=O ZINC000016909946 204644522 /nfs/dbraw/zinc/64/45/22/204644522.db2.gz XEORZSCVJKCJAD-OQLLNIDSSA-N -1 0 373.361 3.530 10 0 FHAERM C[C@@H](C(=O)[O-])c1ccc2c(c1)[C@@H](c1ccc(Br)cc1)C(=O)O2 ZINC000033873967 204974529 /nfs/dbraw/zinc/97/45/29/204974529.db2.gz PBZRXUVCWYIJPW-RFAUZJTJSA-N -1 0 361.191 3.688 10 0 FHAERM C[C@@H](c1ccccc1)n1c(=O)c2cc(Cl)ccc2nc1SCC(=O)[O-] ZINC000073660613 205031888 /nfs/dbraw/zinc/03/18/88/205031888.db2.gz AYKPJFQWMQYIJM-NSHDSACASA-N -1 0 374.849 3.836 10 0 FHAERM O=C([O-])COc1nc(Nc2cccc(C(F)(F)F)c2)nc2c1CCCC2 ZINC000073703586 205033053 /nfs/dbraw/zinc/03/30/53/205033053.db2.gz CPSDLOVUETUILY-UHFFFAOYSA-N -1 0 367.327 3.581 10 0 FHAERM CCc1nc(Nc2ccc(Cl)cc2Cl)nc(OCC(=O)[O-])c1C ZINC000073702611 205033073 /nfs/dbraw/zinc/03/30/73/205033073.db2.gz TZTSBCTXZJXBML-UHFFFAOYSA-N -1 0 356.209 3.861 10 0 FHAERM CC(C)(C)c1cc(OCC(=O)[O-])nc(Nc2ccc(Cl)cc2F)n1 ZINC000073703402 205033311 /nfs/dbraw/zinc/03/33/11/205033311.db2.gz NQMGPGJDVUAGJI-UHFFFAOYSA-N -1 0 353.781 3.774 10 0 FHAERM O=C([O-])COc1nc(-c2ccc(C(F)(F)F)cc2)nc2c1CCCC2 ZINC000073696678 205033328 /nfs/dbraw/zinc/03/33/28/205033328.db2.gz OAFYDYDZEQMHCZ-UHFFFAOYSA-N -1 0 352.312 3.505 10 0 FHAERM CC(C)(C)OC(=O)N1CC[C@H](Cc2ccc(Cl)cc2)[C@@H](C(=O)[O-])C1 ZINC000039941271 205047192 /nfs/dbraw/zinc/04/71/92/205047192.db2.gz QVMNBGHALZTKFZ-HIFRSBDPSA-N -1 0 353.846 3.840 10 0 FHAERM COc1ccc(C)cc1Nc1ncnc(Nc2ccc(C(=O)[O-])cc2)c1N ZINC000040684530 205075800 /nfs/dbraw/zinc/07/58/00/205075800.db2.gz BZDKPWLNTXIIMM-UHFFFAOYSA-N -1 0 365.393 3.561 10 0 FHAERM CCOC(=O)c1cnc2nc(C)ccc2c1Nc1ccc(C(=O)[O-])cc1 ZINC000047157702 205142991 /nfs/dbraw/zinc/14/29/91/205142991.db2.gz INTXTYLUCUYDTH-UHFFFAOYSA-N -1 0 351.362 3.557 10 0 FHAERM Cc1oc(-c2ccc(C(=O)[O-])cc2)nc1C[S@](=O)c1ccccc1C ZINC000049454359 205171464 /nfs/dbraw/zinc/17/14/64/205171464.db2.gz ZHXIKLRZOJUYFC-RUZDIDTESA-N -1 0 355.415 3.964 10 0 FHAERM Cc1ccc(-n2nc(C(=O)[O-])c(I)c2C(C)C)cc1 ZINC000059326450 205279520 /nfs/dbraw/zinc/27/95/20/205279520.db2.gz KRQVSMVSRLIXPP-UHFFFAOYSA-N -1 0 370.190 3.607 10 0 FHAERM CCCN(CCC)c1ncc(NC(=O)c2ccc(F)cc2)cc1C(=O)[O-] ZINC000064978536 205313327 /nfs/dbraw/zinc/31/33/27/205313327.db2.gz FRWRKCHUZFBAOR-UHFFFAOYSA-N -1 0 359.401 3.798 10 0 FHAERM Cc1ccc(C(C)C)cc1O[C@H]1C[C@H](C(=O)[O-])N(C(=O)OC(C)(C)C)C1 ZINC000098088559 205935312 /nfs/dbraw/zinc/93/53/12/205935312.db2.gz XOEWSOPBGSTJTO-JKSUJKDBSA-N -1 0 363.454 3.960 10 0 FHAERM Cc1ccc(C(=O)NC(=S)Nc2cccc(/C=C/C(=O)[O-])c2)c(Cl)c1 ZINC000226323185 206121176 /nfs/dbraw/zinc/12/11/76/206121176.db2.gz VOIQJWYFADCSLD-SOFGYWHQSA-N -1 0 374.849 3.873 10 0 FHAERM O=C([O-])/C=C/c1cccc(NC(=S)NC(=O)c2ccc(Cl)cc2)c1 ZINC000226323147 206122417 /nfs/dbraw/zinc/12/24/17/206122417.db2.gz UVOFYMPJVLASDT-RUDMXATFSA-N -1 0 360.822 3.565 10 0 FHAERM Cc1cccc(OCC(=O)Nc2sc3c(c2C(=O)[O-])CCCC3)c1C ZINC000020333467 206330427 /nfs/dbraw/zinc/33/04/27/206330427.db2.gz XQTKJHQMCBUWAA-UHFFFAOYSA-N -1 0 359.447 3.959 10 0 FHAERM COc1ccc(-c2nc(C(C)C)cc(N3CCCC[C@H]3C(=O)[O-])n2)cc1 ZINC000073679388 132376813 /nfs/dbraw/zinc/37/68/13/132376813.db2.gz ZDUMMBJTGLLWDP-KRWDZBQOSA-N -1 0 355.438 3.719 10 0 FHAERM O=C([O-])[C@H]1CCCN(c2cc(-c3ccncc3)nc(-c3ccccc3)n2)C1 ZINC000073680073 132376915 /nfs/dbraw/zinc/37/69/15/132376915.db2.gz DJGSKVLDFFULER-KRWDZBQOSA-N -1 0 360.417 3.507 10 0 FHAERM Cc1cc(N2CCC[C@@H](C(=O)[O-])C2)nc(-c2ccc(C(F)(F)F)cc2)n1 ZINC000073680658 132376925 /nfs/dbraw/zinc/37/69/25/132376925.db2.gz FSUIPXLSZPKBQG-CYBMUJFWSA-N -1 0 365.355 3.772 10 0 FHAERM CCc1nc(-c2ccc(Cl)cc2)nc(N2CCC[C@@H](C(=O)[O-])C2)c1C ZINC000073680842 132377030 /nfs/dbraw/zinc/37/70/30/132377030.db2.gz XNXSGWZLLHJEME-CQSZACIVSA-N -1 0 359.857 3.969 10 0 FHAERM C[C@@H]1CCCN(c2ncc(NC(=O)c3ccc(Cl)cc3)cc2C(=O)[O-])C1 ZINC000064978602 136134169 /nfs/dbraw/zinc/13/41/69/136134169.db2.gz BCIMLZGCDMNNMK-GFCCVEGCSA-N -1 0 373.840 3.922 10 0 FHAERM Cc1cc(OCC(=O)[O-])nc(Nc2ccc(OCc3ccccc3)cc2)n1 ZINC000073699892 525368387 /nfs/dbraw/zinc/36/83/87/525368387.db2.gz GIBPPGOUPVHEFU-UHFFFAOYSA-N -1 0 365.389 3.571 10 0 FHAERM Cc1ccc(-c2cc(OCC(=O)[O-])nc(NCc3ccc(F)cc3)n2)cc1 ZINC000073706447 525736006 /nfs/dbraw/zinc/73/60/06/525736006.db2.gz UIFHRMUQUQOKAM-UHFFFAOYSA-N -1 0 367.380 3.667 10 0 FHAERM CC1(C)Cc2cc(C(=O)[O-])ccc2N[C@@H]1c1cccc(N2CCOCC2)c1 ZINC000091691061 534943517 /nfs/dbraw/zinc/94/35/17/534943517.db2.gz JEZONGUJEVUADY-HXUWFJFHSA-N -1 0 366.461 3.957 10 0 FHAERM COc1ccccc1C(=O)Nc1ccc(N2CCCCC2)cc1C(=O)[O-] ZINC000064589095 537002227 /nfs/dbraw/zinc/00/22/27/537002227.db2.gz DIOKPMKUMMPNTF-UHFFFAOYSA-N -1 0 354.406 3.636 10 0 FHAERM CC(C)[C@H]1CCc2c(sc(I)c2C(=O)[O-])C1 ZINC000725245343 570444385 /nfs/dbraw/zinc/44/43/85/570444385.db2.gz CAYNIRQGMWHLPG-ZETCQYMHSA-N -1 0 350.221 3.812 10 0 FHAERM CC(C)[C@@H]1CCc2c(sc(I)c2C(=O)[O-])C1 ZINC000725245338 570444553 /nfs/dbraw/zinc/44/45/53/570444553.db2.gz CAYNIRQGMWHLPG-SSDOTTSWSA-N -1 0 350.221 3.812 10 0 FHAERM O=C([O-])C[C@H]1CSCN1C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000675079765 571272801 /nfs/dbraw/zinc/27/28/01/571272801.db2.gz XIZXIANRFODXJD-ZDUSSCGKSA-N -1 0 369.442 3.785 10 0 FHAERM Cc1nc2sc3c(c2c(N[C@@H](Cc2ccccc2)C(=O)[O-])n1)CCC3 ZINC000028166170 948796284 /nfs/dbraw/zinc/79/62/84/948796284.db2.gz GATODRZKMGYNLK-AWEZNQCLSA-N -1 0 353.447 3.596 10 0 FHAERM C[C@@H](C(=O)Nc1cc(Cl)ccc1Cl)c1nc(CC(=O)[O-])cs1 ZINC000008028141 204314903 /nfs/dbraw/zinc/31/49/03/204314903.db2.gz FNPMEWLFKQZUHE-ZETCQYMHSA-N -1 0 359.234 3.819 10 0 FHAERM COc1ccc(-c2csc3ncnc(NCCCC(=O)[O-])c23)cc1OC ZINC000020313936 204720327 /nfs/dbraw/zinc/72/03/27/204720327.db2.gz PAGVWOUPDKSNLQ-UHFFFAOYSA-N -1 0 373.434 3.652 10 0 FHAERM CCOC(=O)C1=C(C)NC(C)=C(C(=O)[O-])[C@H]1c1cccc(Cl)c1Cl ZINC000022057521 204767349 /nfs/dbraw/zinc/76/73/49/204767349.db2.gz KCIBIAFYYVAYEO-CQSZACIVSA-N -1 0 370.232 3.876 10 0 in-vitro FHAERM CC[C@H](C(=O)[O-])n1c2ccccc2s/c1=N\C(=O)c1ccc(C)cc1 ZINC000037427780 205026417 /nfs/dbraw/zinc/02/64/17/205026417.db2.gz MEOQAXDPNCPSFW-BVGIJJTOSA-N -1 0 354.431 3.788 10 0 FHAERM O=C([O-])CCSc1nc2ccccc2c(=O)n1Cc1cccc(Cl)c1 ZINC000073660010 205032436 /nfs/dbraw/zinc/03/24/36/205032436.db2.gz PUUPGLMGNQQIAG-UHFFFAOYSA-N -1 0 374.849 3.665 10 0 FHAERM Cc1ccc(-c2cc(OCC(=O)[O-])nc(Nc3ccc(F)c(F)c3)n2)cc1 ZINC000073702144 205032795 /nfs/dbraw/zinc/03/27/95/205032795.db2.gz YLDBIOCRUCGNCB-UHFFFAOYSA-N -1 0 371.343 3.937 10 0 FHAERM Cc1c(Cl)cccc1Nc1nc(OCC(=O)[O-])cc(-c2ccncc2)n1 ZINC000073704205 205032849 /nfs/dbraw/zinc/03/28/49/205032849.db2.gz OUGKZNAMPHMRIT-UHFFFAOYSA-N -1 0 370.796 3.707 10 0 FHAERM O=C([O-])COc1nc(Nc2ccc(-c3ccccc3)cc2)nc2c1CCC2 ZINC000073698081 205033208 /nfs/dbraw/zinc/03/32/08/205033208.db2.gz VWSXTAVYDPWSMO-UHFFFAOYSA-N -1 0 361.401 3.839 10 0 FHAERM O=C([O-])COc1cc(-c2ccncc2)nc(Nc2cccc3ccccc32)n1 ZINC000073698171 205033470 /nfs/dbraw/zinc/03/34/70/205033470.db2.gz FJZKXSNBPOWLLI-UHFFFAOYSA-N -1 0 372.384 3.899 10 0 FHAERM COc1cccc(-c2cc(OCC(=O)[O-])nc(-c3ccc(C)cc3)n2)c1 ZINC000073696454 205033702 /nfs/dbraw/zinc/03/37/02/205033702.db2.gz UJHQBKLXFJWMDN-UHFFFAOYSA-N -1 0 350.374 3.591 10 0 FHAERM CCOCCn1c(COc2ccc(C)cc2)nc2cc(C(=O)[O-])ccc21 ZINC000040405017 205068755 /nfs/dbraw/zinc/06/87/55/205068755.db2.gz MQHUHYMGJAILAP-UHFFFAOYSA-N -1 0 354.406 3.658 10 0 FHAERM Cc1cc(Br)cc(C)c1OCc1nc(CC(=O)[O-])cs1 ZINC000064872574 205309030 /nfs/dbraw/zinc/30/90/30/205309030.db2.gz UQAZNIBCAMEEIZ-UHFFFAOYSA-N -1 0 356.241 3.729 10 0 FHAERM CCCN(CCC)c1ncc(NC(=O)c2cccc(C)c2)cc1C(=O)[O-] ZINC000064978539 205312647 /nfs/dbraw/zinc/31/26/47/205312647.db2.gz MLHIHVQAOAVIGT-UHFFFAOYSA-N -1 0 355.438 3.967 10 0 FHAERM CC[C@@H](C(=O)[O-])n1c2ccccc2s/c1=N/C(=O)c1ccc(C)cc1 ZINC000100373693 205942581 /nfs/dbraw/zinc/94/25/81/205942581.db2.gz MEOQAXDPNCPSFW-YISVQYQQSA-N -1 0 354.431 3.788 10 0 FHAERM O=C([O-])c1ccc2[nH]c(-c3cccc(I)c3)nc2c1 ZINC000037400888 206032747 /nfs/dbraw/zinc/03/27/47/206032747.db2.gz SCWBYEJUPHVRRM-UHFFFAOYSA-N -1 0 364.142 3.533 10 0 FHAERM Cc1cc(N)c([N-]S(=O)(=O)c2sccc2Br)cc1C ZINC000050439411 206104208 /nfs/dbraw/zinc/10/42/08/206104208.db2.gz DLSDIBBWCYQRQU-UHFFFAOYSA-N -1 0 361.286 3.510 10 0 FHAERM Cc1ccc(NS(=O)(=O)c2ccccc2)cc1-c1ccc(C(=O)[O-])o1 ZINC000226353316 206121757 /nfs/dbraw/zinc/12/17/57/206121757.db2.gz JAUUISPAEOEKKR-UHFFFAOYSA-N -1 0 357.387 3.754 10 0 FHAERM CCC(=O)NC(=S)Nc1ccc(-c2ccc(C(=O)[O-])o2)c(Cl)c1 ZINC000226351390 206122285 /nfs/dbraw/zinc/12/22/85/206122285.db2.gz AJDAGBQFXCSVMC-UHFFFAOYSA-N -1 0 352.799 3.521 10 0 FHAERM O=C([O-])c1c(NC(=O)COc2ccc(Cl)cc2)sc2c1CCC2 ZINC000020334664 206330345 /nfs/dbraw/zinc/33/03/45/206330345.db2.gz SETHOCGWZIYOAI-UHFFFAOYSA-N -1 0 351.811 3.606 10 0 FHAERM Cc1cccc(C)c1OCC(=O)Nc1sc2c(c1C(=O)[O-])CCCC2 ZINC000020333462 206331023 /nfs/dbraw/zinc/33/10/23/206331023.db2.gz YJLXADHQAJIHSB-UHFFFAOYSA-N -1 0 359.447 3.959 10 0 FHAERM CC(C)=CC[C@H](O)/C(C)=C/Cc1cc(C(=O)[O-])cc(C/C=C(\C)CO)c1O ZINC000031166923 206506918 /nfs/dbraw/zinc/50/69/18/206506918.db2.gz DQNFLBXNPGBCOU-AQKMDTBLSA-N -1 0 374.477 3.778 10 0 FHAERM CCCc1cc(N2CCCC[C@H]2C(=O)[O-])nc(-c2ccc(OC)cc2)n1 ZINC000073679396 132376705 /nfs/dbraw/zinc/37/67/05/132376705.db2.gz RHVNAHUAWSSMQL-KRWDZBQOSA-N -1 0 355.438 3.548 10 0 FHAERM Cc1ccc(-c2nc(-c3cccnc3)cc(N3CCCC[C@H]3C(=O)[O-])n2)cc1 ZINC000073679247 132376758 /nfs/dbraw/zinc/37/67/58/132376758.db2.gz VNBXADQGSWSJCE-IBGZPJMESA-N -1 0 374.444 3.958 10 0 FHAERM Cc1ccc(-c2nc(-c3ccncc3)cc(N3CCC[C@@H](C(=O)[O-])C3)n2)cc1 ZINC000073680152 132376889 /nfs/dbraw/zinc/37/68/89/132376889.db2.gz QHDXVRPBAQGGEN-GOSISDBHSA-N -1 0 374.444 3.815 10 0 FHAERM Cc1cccc(-c2cc(OCC(=O)[O-])nc(Nc3cccc(F)c3)n2)c1 ZINC000073701742 524107648 /nfs/dbraw/zinc/10/76/48/524107648.db2.gz HFKFCOSDDRVNFX-UHFFFAOYSA-N -1 0 353.353 3.798 10 0 FHAERM Cc1c(NCc2ccc(OCC(=O)NC(C)(C)C)cc2)cccc1C(=O)[O-] ZINC000020878554 525870178 /nfs/dbraw/zinc/87/01/78/525870178.db2.gz MRMPBHUTLVDQKD-UHFFFAOYSA-N -1 0 370.449 3.599 10 0 FHAERM O=C([O-])COc1cc(-c2ccccc2)nc(NCCCc2ccccc2)n1 ZINC000073707813 527614770 /nfs/dbraw/zinc/61/47/70/527614770.db2.gz YVKFAGHYEQKYKH-UHFFFAOYSA-N -1 0 363.417 3.652 10 0 FHAERM CCc1c(C)nc(-c2cccc(Cl)c2)nc1N1CCC[C@H](C(=O)[O-])C1 ZINC000073680592 536070638 /nfs/dbraw/zinc/07/06/38/536070638.db2.gz VKLIJMPVJBMWKN-AWEZNQCLSA-N -1 0 359.857 3.969 10 0 FHAERM O=C([O-])CN(C(=O)OCC1c2ccccc2-c2ccccc21)C1CCC1 ZINC000712344512 570517799 /nfs/dbraw/zinc/51/77/99/570517799.db2.gz VFDBMOREDMHPMN-UHFFFAOYSA-N -1 0 351.402 3.875 10 0 FHAERM C[C@]1(C(=O)[O-])C[C@@H](F)CN1C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000725240573 571233369 /nfs/dbraw/zinc/23/33/69/571233369.db2.gz OMBCXFRVVPAWBM-LRTDBIEQSA-N -1 0 369.392 3.823 10 0 FHAERM C[C@]1(C(=O)[O-])C[C@H](F)CN1C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000725240574 571233444 /nfs/dbraw/zinc/23/34/44/571233444.db2.gz OMBCXFRVVPAWBM-YEJXKQKISA-N -1 0 369.392 3.823 10 0 FHAERM CCCCC[C@](C)(O)/C=C/[C@H]1[C@H](O)CC(=O)[C@H]1CCCCCCC(=O)[O-] ZINC000027639797 571319334 /nfs/dbraw/zinc/31/93/34/571319334.db2.gz OMNFCPCBKCERJP-KWLFLECTSA-N -1 0 368.514 3.865 10 0 FHAERM CCCCC[C@](C)(O)/C=C/[C@H]1C(=O)C[C@@H](O)[C@H]1C/C=C\CCCC(=O)[O-] ZINC000027639472 571319335 /nfs/dbraw/zinc/31/93/35/571319335.db2.gz CTXLUMAOXBULOZ-HDVDKQAGSA-N -1 0 366.498 3.641 10 0 FHAERM O=C([O-])[C@H]1CCC[C@H](CC(=O)c2ccccc2I)C1 ZINC000002579660 204045544 /nfs/dbraw/zinc/04/55/44/204045544.db2.gz OJNTYLZIAALATF-QWRGUYRKSA-N -1 0 372.202 3.755 10 0 FHAERM C[C@@H](Oc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1)C(=O)[O-] ZINC000004226182 204127250 /nfs/dbraw/zinc/12/72/50/204127250.db2.gz PDLUDFZJYJSTBK-SNVBAGLBSA-N -1 0 353.296 3.810 10 0 FHAERM Nc1cc(Cl)ccc1[N-]S(=O)(=O)c1ccc(Br)s1 ZINC000036960516 205023162 /nfs/dbraw/zinc/02/31/62/205023162.db2.gz FEDPBYVIJWSFEU-UHFFFAOYSA-N -1 0 367.677 3.547 10 0 FHAERM CC(C)C[C@H](C)n1c(=O)c2cc(Cl)ccc2nc1SCC(=O)[O-] ZINC000073660716 205032058 /nfs/dbraw/zinc/03/20/58/205032058.db2.gz MWCPWMHMGZMAOE-JTQLQIEISA-N -1 0 354.859 3.834 10 0 FHAERM O=C([O-])COc1nc(Nc2ccc(C(F)(F)F)cc2)nc2c1CCCC2 ZINC000073703693 205032986 /nfs/dbraw/zinc/03/29/86/205032986.db2.gz LYFUUKBDKJXEOK-UHFFFAOYSA-N -1 0 367.327 3.581 10 0 FHAERM CC(C)c1cc(OCC(=O)[O-])nc(Nc2cccc(C(F)(F)F)c2)n1 ZINC000073703573 205033132 /nfs/dbraw/zinc/03/31/32/205033132.db2.gz AQFONBVUXBAOFW-UHFFFAOYSA-N -1 0 355.316 3.826 10 0 FHAERM Cc1ccc(Cl)cc1Nc1nc(OCC(=O)[O-])cc(-c2ccncc2)n1 ZINC000073704384 205033316 /nfs/dbraw/zinc/03/33/16/205033316.db2.gz DMJPAZJWSMUHIV-UHFFFAOYSA-N -1 0 370.796 3.707 10 0 FHAERM CCC[C@H]1CN(Cc2cccc(C(=O)[O-])c2)CCN1C(=O)OC(C)(C)C ZINC000039952688 205048080 /nfs/dbraw/zinc/04/80/80/205048080.db2.gz GPLKOWXJZQJBSF-KRWDZBQOSA-N -1 0 362.470 3.606 10 0 FHAERM CCc1ccc(Sc2ccc(=O)n(-c3ccc(C(=O)[O-])cc3)n2)cc1 ZINC000049455949 205171242 /nfs/dbraw/zinc/17/12/42/205171242.db2.gz FOJFIKGWPHDHPY-UHFFFAOYSA-N -1 0 352.415 3.644 10 0 FHAERM CCn1c(COc2ccc(C)cc2C(C)(C)C)nnc1SCC(=O)[O-] ZINC000064871712 205308769 /nfs/dbraw/zinc/30/87/69/205308769.db2.gz 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C[C@@H]1CN(C(=O)OCC2c3ccccc3-c3ccccc32)C[C@@H]1C(=O)[O-] ZINC000082557546 571231076 /nfs/dbraw/zinc/23/10/76/571231076.db2.gz UZAANVFMPWVILR-ACJLOTCBSA-N -1 0 351.402 3.588 10 0 FHAERM C[C@H]1CN(C(=O)OCC2c3ccccc3-c3ccccc32)C[C@H]1C(=O)[O-] ZINC000082557549 571231087 /nfs/dbraw/zinc/23/10/87/571231087.db2.gz UZAANVFMPWVILR-SCLBCKFNSA-N -1 0 351.402 3.588 10 0 FHAERM O=C([O-])C[C@@H]1CSCN1C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000675079759 571272805 /nfs/dbraw/zinc/27/28/05/571272805.db2.gz XIZXIANRFODXJD-CYBMUJFWSA-N -1 0 369.442 3.785 10 0 FHAERM CCCCC[C@](C)(O)/C=C/[C@@H]1[C@@H](CCCCCCC(=O)[O-])C(=O)C[C@@H]1O ZINC000027639785 571319319 /nfs/dbraw/zinc/31/93/19/571319319.db2.gz OMNFCPCBKCERJP-WRXJPGQSSA-N -1 0 368.514 3.865 10 0 FHAERM O=c1c2ccc(Cl)c(F)c2[n-]cc1S(=O)(=O)c1cc(F)cc(F)c1 ZINC000015829429 571353055 /nfs/dbraw/zinc/35/30/55/571353055.db2.gz BHAWSUSZHIBQRC-UHFFFAOYSA-N -1 0 373.739 3.844 10 0 FHAERM O=C([O-])CNc1nc(-c2ccc(Cl)cc2Cl)cc(C(F)(F)F)n1 ZINC000217034521 222670030 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O=C([O-])[C@@H]1CN(C(=O)OCc2ccccc2)C[C@@H]1c1cccc(Cl)c1 ZINC000008699197 207242226 /nfs/dbraw/zinc/24/22/26/207242226.db2.gz ZUIVPOGJUTZPKL-IAGOWNOFSA-N -1 0 359.809 3.777 10 0 FHAERM Cc1cc(-c2ccc(C(C)C)c(S(=O)(=O)[N-]c3cccnc3)c2)on1 ZINC000009228264 207262958 /nfs/dbraw/zinc/26/29/58/207262958.db2.gz NLMJQCSSIPLFHO-UHFFFAOYSA-N -1 0 357.435 3.969 10 0 FHAERM COc1ccc(N2C(=O)S/C(=C/c3ccccc3C(=O)[O-])C2=O)cc1 ZINC000016905896 207601934 /nfs/dbraw/zinc/60/19/34/207601934.db2.gz OZWKJSKMVMZGHF-XNTDXEJSSA-N -1 0 355.371 3.634 10 0 FHAERM COc1ccc([C@@H](Nc2ccccc2F)C(=O)[O-])cc1Br ZINC000038052467 207826942 /nfs/dbraw/zinc/82/69/42/207826942.db2.gz OQRWVMXTEMIXCJ-CQSZACIVSA-N -1 0 354.175 3.835 10 0 FHAERM Cc1cccc(Cn2c(=O)c3cc(Cl)ccc3nc2SCC(=O)[O-])c1 ZINC000073660720 208187866 /nfs/dbraw/zinc/18/78/66/208187866.db2.gz FTUIRCHWRXIGQH-UHFFFAOYSA-N -1 0 374.849 3.583 10 0 FHAERM C[C@H](c1ccccc1)n1c(=O)c2cc(Cl)ccc2nc1SCC(=O)[O-] ZINC000073660616 208188052 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O=C([O-])c1nnn(-c2cccc(C(F)(F)F)c2)c1-c1cc(F)cc(F)c1 ZINC000070456897 208756361 /nfs/dbraw/zinc/75/63/61/208756361.db2.gz OJEKLSUPHBVKDD-UHFFFAOYSA-N -1 0 369.249 3.930 10 0 FHAERM O=C([O-])[C@@H]1CCCN(c2cc(-c3ccccc3)nc(-c3cccnc3)n2)C1 ZINC000073680434 132376862 /nfs/dbraw/zinc/37/68/62/132376862.db2.gz REXAIUAPUUQJSW-QGZVFWFLSA-N -1 0 360.417 3.507 10 0 FHAERM O=C([O-])C1CCN(c2cc(-c3ccccc3)nc(-c3ccncc3)n2)CC1 ZINC000073681774 132376958 /nfs/dbraw/zinc/37/69/58/132376958.db2.gz CFHNRKKPIPTYDO-UHFFFAOYSA-N -1 0 360.417 3.507 10 0 FHAERM O=C([O-])[C@@H](Cc1ccccc1)NC(=O)/C=C/c1ccc(C(F)(F)F)cc1 ZINC000059348685 209085680 /nfs/dbraw/zinc/08/56/80/209085680.db2.gz NAXOSNKRMZBQIF-YCABEKBOSA-N -1 0 363.335 3.531 10 0 FHAERM CC(C)(C)c1cc(OCC(=O)[O-])nc(NCCc2ccc(Cl)cc2)n1 ZINC000073707669 519005748 /nfs/dbraw/zinc/00/57/48/519005748.db2.gz IJFLOIVKUJKOIU-UHFFFAOYSA-N -1 0 363.845 3.546 10 0 FHAERM COCc1cc(Nc2ccc(C(=O)[O-])cc2)nc(-c2ccccc2F)n1 ZINC000073683192 522936620 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O=C([O-])[C@@]12C[C@@H]1CCCN2C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000725240666 571237011 /nfs/dbraw/zinc/23/70/11/571237011.db2.gz VAOPUOOWIHHJOX-RCDICMHDSA-N -1 0 363.413 3.875 10 0 FHAERM Cc1ccc(-c2ccc(C(=O)[O-])o2)cc1NC(=S)NC(=O)C(C)(C)C ZINC000226351006 222885876 /nfs/dbraw/zinc/88/58/76/222885876.db2.gz LSVHDVVVYQVANX-UHFFFAOYSA-N -1 0 360.435 3.812 10 0 FHAERM COc1cc2c(CC(=O)[O-])cn(C(=O)c3ccc(Cl)cc3)c2c(OC)c1 ZINC000204624992 209622953 /nfs/dbraw/zinc/62/29/53/209622953.db2.gz XUGCWVVGAZFRGG-UHFFFAOYSA-N -1 0 373.792 3.628 10 0 FHAERM O=C(c1cc(Cl)ccc1[O-])c1cc(CCCO)cnc1C(F)(F)F ZINC000138440471 209377299 /nfs/dbraw/zinc/37/72/99/209377299.db2.gz RTPURJFYDOTUSW-UHFFFAOYSA-N -1 0 359.731 3.615 10 0 FHAERM Cn1ccc(C2=C(F)C(F)=C(F)[C@](F)(C(=O)[O-])[C@@]2(F)c2ccccc2)n1 ZINC000098090008 209205903 /nfs/dbraw/zinc/20/59/03/209205903.db2.gz ODVANEOJNNIFDE-SJORKVTESA-N -1 0 370.277 3.923 10 0 FHAERM CCc1cc(O[C@@H]2C[C@@H](C(=O)[O-])N(C(=O)OC(C)(C)C)C2)ccc1Cl ZINC000098088724 209205338 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C[C@H](CCc1ccccc1)n1c(=O)c2ccccc2nc1SCC(=O)[O-] ZINC000073659775 208187834 /nfs/dbraw/zinc/18/78/34/208187834.db2.gz HFRTZHKMKVSXKC-CQSZACIVSA-N -1 0 368.458 3.767 10 0 FHAERM O=C([O-])CCOc1cc(-c2ccncc2)nc(-c2ccc(Cl)cc2)n1 ZINC000073662661 208188118 /nfs/dbraw/zinc/18/81/18/208188118.db2.gz PQAZHICFKMCNBI-UHFFFAOYSA-N -1 0 355.781 3.713 10 0 FHAERM O=C([O-])CCOc1cc(-c2ccccn2)nc(-c2cccc(Cl)c2)n1 ZINC000073662579 208188684 /nfs/dbraw/zinc/18/86/84/208188684.db2.gz AYSKTQORPGGEJQ-UHFFFAOYSA-N -1 0 355.781 3.713 10 0 FHAERM C=Cc1ccc(CSc2nc3ccccc3c(=O)n2CCC(=O)[O-])cc1 ZINC000073661737 208188863 /nfs/dbraw/zinc/18/88/63/208188863.db2.gz NTLNFCXTTZVZBY-UHFFFAOYSA-N -1 0 366.442 3.807 10 0 FHAERM Cc1ccc(-c2cc(OCC(=O)[O-])nc(Nc3ccc(F)cc3)n2)cc1 ZINC000073701831 208189318 /nfs/dbraw/zinc/18/93/18/208189318.db2.gz BEQJTUCIOIUUFM-UHFFFAOYSA-N -1 0 353.353 3.798 10 0 FHAERM Cc1ccc(Nc2nc(OCC(=O)[O-])cc(-c3ccccc3)n2)cc1F ZINC000073703860 208190508 /nfs/dbraw/zinc/19/05/08/208190508.db2.gz LSRXDLYLPSEGFS-UHFFFAOYSA-N -1 0 353.353 3.798 10 0 FHAERM COc1ccccc1Nc1nc(OCC(=O)[O-])cc(-c2ccc(C)cc2)n1 ZINC000073698999 208190826 /nfs/dbraw/zinc/19/08/26/208190826.db2.gz RPPXWUMODDTBIZ-UHFFFAOYSA-N -1 0 365.389 3.668 10 0 FHAERM O=C([O-])c1ccccc1C(=O)Nc1nnc(-c2ccccc2Cl)s1 ZINC000039767712 208213227 /nfs/dbraw/zinc/21/32/27/208213227.db2.gz PVSSRVSKWSIXSY-UHFFFAOYSA-N -1 0 359.794 3.809 10 0 FHAERM CC(C)C[C@H](NC(=O)/C=C/c1ccc(OCc2ccccc2)cc1)C(=O)[O-] ZINC000040867915 208272301 /nfs/dbraw/zinc/27/23/01/208272301.db2.gz FKVVEKDHAOPAKE-YPNIWSFNSA-N -1 0 367.445 3.894 10 0 FHAERM CC[C@H](C)[C@@H](NC(=O)/C=C/c1ccc(OCc2ccccc2)cc1)C(=O)[O-] ZINC000040867913 208273338 /nfs/dbraw/zinc/27/33/38/208273338.db2.gz HBHDFHMNTJCMOP-DTCUVIPBSA-N -1 0 367.445 3.894 10 0 FHAERM O=C([O-])C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(F)(F)F ZINC000044136339 208310689 /nfs/dbraw/zinc/31/06/89/208310689.db2.gz GSEIXNCKLHONCZ-OAHLLOKOSA-N -1 0 365.307 3.541 10 0 in-vitro FHAERM CN(Cc1csc(Br)c1)c1ncc(C(=O)[O-])cc1Cl 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10 0 FHAERM CC(C)C[C@H]1CN(c2ccccc2C(=O)[O-])CCN1C(=O)OC(C)(C)C ZINC000039952698 132944801 /nfs/dbraw/zinc/94/48/01/132944801.db2.gz ATJPUDLWOAFMCR-HNNXBMFYSA-N -1 0 362.470 3.857 10 0 FHAERM COc1ccc(-c2cc(OCC(=O)[O-])nc(Nc3cccc(C)c3)n2)cc1 ZINC000073696976 523115492 /nfs/dbraw/zinc/11/54/92/523115492.db2.gz YFCZEDQYRQSGLP-UHFFFAOYSA-N -1 0 365.389 3.668 10 0 FHAERM O=C([O-])COc1cc(-c2ccccc2)nc(NCc2ccc(Cl)cc2)n1 ZINC000073706522 527616330 /nfs/dbraw/zinc/61/63/30/527616330.db2.gz ZMBRQTQDAOOQEA-UHFFFAOYSA-N -1 0 369.808 3.873 10 0 FHAERM CC(C)(C)OC(=O)NC[C@H](CC(=O)[O-])c1cc(Br)cs1 ZINC000725269037 570541860 /nfs/dbraw/zinc/54/18/60/570541860.db2.gz JHROUDBSJLNFJF-QMMMGPOBSA-N -1 0 364.261 3.594 10 0 FHAERM Cc1cc2c(c(Br)c1)C[C@H](C(=O)[O-])N2C(=O)OC(C)(C)C ZINC000669377186 571175243 /nfs/dbraw/zinc/17/52/43/571175243.db2.gz JABMYXIPKFADDI-GFCCVEGCSA-N -1 0 356.216 3.508 10 0 FHAERM CCCCC[C@@](C)(O)/C=C/[C@H]1C(=O)C[C@H](O)[C@H]1C/C=C\CCCC(=O)[O-] ZINC000027639439 571319346 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CC(C)c1ccc2c(N)c(C(=O)Nc3ccc(O)c(C(=O)[O-])c3)sc2n1 ZINC000005482027 207102248 /nfs/dbraw/zinc/10/22/48/207102248.db2.gz CTTOTTKMGKTCSJ-UHFFFAOYSA-N -1 0 371.418 3.658 10 0 FHAERM COc1ccc(NC(=O)[C@H](C)c2nc(C)c(C(=O)[O-])s2)cc1Cl ZINC000008028613 207217874 /nfs/dbraw/zinc/21/78/74/207217874.db2.gz AYKVLXUCEWPYGT-ZETCQYMHSA-N -1 0 354.815 3.554 10 0 FHAERM C[C@@H](C(=O)Nc1cc(Cl)cc(Cl)c1)c1nc(CC(=O)[O-])cs1 ZINC000008028131 207217899 /nfs/dbraw/zinc/21/78/99/207217899.db2.gz UNRKTFOVPCHAMJ-ZETCQYMHSA-N -1 0 359.234 3.819 10 0 FHAERM O=C([O-])[C@@H]1CN(C(=O)OCc2ccccc2)C[C@@H]1c1ccccc1Cl ZINC000008699201 207242078 /nfs/dbraw/zinc/24/20/78/207242078.db2.gz SIVURWGWAFBFKR-HZPDHXFCSA-N -1 0 359.809 3.777 10 0 FHAERM Cc1sc2ncnc(N3CCC[C@H]3C(=O)[O-])c2c1-c1ccc(F)cc1 ZINC000020318030 207730511 /nfs/dbraw/zinc/73/05/11/207730511.db2.gz PXUKAQRKYJJKCM-ZDUSSCGKSA-N -1 0 357.410 3.859 10 0 FHAERM COc1ccc(N(Cc2cccnc2)c2cccc(C(=O)[O-])c2)cc1O ZINC000038618846 208014454 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Cc1cccc(-c2cc(OCC(=O)[O-])nc(Nc3ccccc3F)n2)c1 ZINC000073701656 208190301 /nfs/dbraw/zinc/19/03/01/208190301.db2.gz KKHXINWOTJUJQF-UHFFFAOYSA-N -1 0 353.353 3.798 10 0 FHAERM CC(=O)c1ccc(Nc2nc(OCC(=O)[O-])cc(-c3ccccc3)n2)cc1 ZINC000073700718 208190532 /nfs/dbraw/zinc/19/05/32/208190532.db2.gz YMNGUHJRTVPZRB-UHFFFAOYSA-N -1 0 363.373 3.553 10 0 FHAERM CCCc1cc(OCC(=O)[O-])nc(Nc2ccc(OC(F)(F)F)cc2)n1 ZINC000073703771 208190588 /nfs/dbraw/zinc/19/05/88/208190588.db2.gz GRMBWWXOXHMJSG-UHFFFAOYSA-N -1 0 371.315 3.535 10 0 FHAERM COc1ccc(-c2nc(SCC(=O)[O-])cc(-c3ccccc3)n2)cc1 ZINC000073695591 208190699 /nfs/dbraw/zinc/19/06/99/208190699.db2.gz BYWQAJCWZZAYQR-UHFFFAOYSA-N -1 0 352.415 3.996 10 0 FHAERM COc1ccc(C)cc1Nc1nc(OCC(=O)[O-])cc(-c2ccccc2)n1 ZINC000073700533 208190706 /nfs/dbraw/zinc/19/07/06/208190706.db2.gz PSLJACWNXWSGNB-UHFFFAOYSA-N -1 0 365.389 3.668 10 0 FHAERM Cc1cc(C)c(Nc2nc(OCC(=O)[O-])cc(-c3cccnc3)n2)c(C)c1 ZINC000073697549 208190854 /nfs/dbraw/zinc/19/08/54/208190854.db2.gz SPAYYMBVHJDGSI-UHFFFAOYSA-N -1 0 364.405 3.671 10 0 FHAERM CCC[C@@H]1CN(Cc2cccc(C(=O)[O-])c2)CCN1C(=O)OC(C)(C)C ZINC000039952683 208214233 /nfs/dbraw/zinc/21/42/33/208214233.db2.gz GPLKOWXJZQJBSF-QGZVFWFLSA-N -1 0 362.470 3.606 10 0 FHAERM CC(C)(C)OC(=O)N1CC[C@@H](Cc2ccc(Cl)cc2)[C@H](C(=O)[O-])C1 ZINC000039941270 208214419 /nfs/dbraw/zinc/21/44/19/208214419.db2.gz QVMNBGHALZTKFZ-DZGCQCFKSA-N -1 0 353.846 3.840 10 0 FHAERM O=C([O-])c1nccnc1C(=O)Nc1ccccc1Sc1ccccc1 ZINC000040803367 208270050 /nfs/dbraw/zinc/27/00/50/208270050.db2.gz QVGHNBKGURUHDX-UHFFFAOYSA-N -1 0 351.387 3.578 10 0 FHAERM Nc1c(Nc2ccc(C(=O)[O-])cc2)ncnc1Nc1ccccc1Cl ZINC000040781372 208270406 /nfs/dbraw/zinc/27/04/06/208270406.db2.gz DFZKDOGUAKKDQQ-UHFFFAOYSA-N -1 0 355.785 3.898 10 0 FHAERM CN(Cc1cc(Br)cs1)c1ncc(C(=O)[O-])cc1Cl ZINC000042402320 208291040 /nfs/dbraw/zinc/29/10/40/208291040.db2.gz VQGWOCLELIVCOW-UHFFFAOYSA-N -1 0 361.648 3.894 10 0 FHAERM Cc1nc(C)c(-c2ccc(C3CCC(CC(=O)[O-])CC3)cc2)nc1C(N)=O ZINC000043206395 208303538 /nfs/dbraw/zinc/30/35/38/208303538.db2.gz YXFNPRHZMOGREC-UHFFFAOYSA-N -1 0 367.449 3.608 10 0 FHAERM Cc1oc2c(ccc([O-])c2COCCO)c(=O)c1-c1ccc(Cl)cc1 ZINC000094993462 209018578 /nfs/dbraw/zinc/01/85/78/209018578.db2.gz PEDTTZOGVKDELV-UHFFFAOYSA-N -1 0 360.793 3.636 10 0 FHAERM Cc1ccc(-c2nc(-c3ccncc3)cc(N3CCCC[C@H]3C(=O)[O-])n2)cc1 ZINC000073679241 132376704 /nfs/dbraw/zinc/37/67/04/132376704.db2.gz HQQJAGMKEYVKEB-IBGZPJMESA-N -1 0 374.444 3.958 10 0 FHAERM Cc1ccc(-c2nc(-c3ccccn3)cc(N3CCC[C@H](C(=O)[O-])C3)n2)cc1 ZINC000073680164 132376885 /nfs/dbraw/zinc/37/68/85/132376885.db2.gz CPRIAHBKMTZVCP-KRWDZBQOSA-N -1 0 374.444 3.815 10 0 FHAERM CCc1nc(-c2cccc(Cl)c2)nc(N2CCC[C@@H](C(=O)[O-])C2)c1C ZINC000073680610 132376909 /nfs/dbraw/zinc/37/69/09/132376909.db2.gz AJOSXEOJGSVQMK-CQSZACIVSA-N -1 0 359.857 3.969 10 0 FHAERM CCC(=O)Nc1cnc(N2CC=C(c3ccccc3C)CC2)c(C(=O)[O-])c1 ZINC000064978898 136134261 /nfs/dbraw/zinc/13/42/61/136134261.db2.gz UGLYFSSSQYSRAY-UHFFFAOYSA-N -1 0 365.433 3.730 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3.958 10 0 FHAERM CC(C)(C)OC(=O)N1C[C@@H](Oc2ccc(C(C)(C)C)cc2)C[C@@H]1C(=O)[O-] ZINC000098088663 209204921 /nfs/dbraw/zinc/20/49/21/209204921.db2.gz WFQUNWNJIHKUTH-JKSUJKDBSA-N -1 0 363.454 3.826 10 0 FHAERM CC(C)c1ccc(-c2csc3ncnc(N[C@H](C(=O)[O-])[C@@H](C)O)c32)cc1 ZINC000096544721 209155000 /nfs/dbraw/zinc/15/50/00/209155000.db2.gz HJUKJEURKZSSLR-BZNIZROVSA-N -1 0 371.462 3.728 10 0 FHAERM O=C([O-])CCCOc1cccc2c(=O)cc(-c3ccc4[nH]ccc4c3)[nH]c12 ZINC000003822120 206799103 /nfs/dbraw/zinc/79/91/03/206799103.db2.gz MKSJNDIIOVQHNT-UHFFFAOYSA-N -1 0 362.385 3.920 10 0 FHAERM CC(C)(C)OC(=O)N[C@H](Cc1cccc(OCc2ccccc2)c1)C(=O)[O-] ZINC000149163552 206811668 /nfs/dbraw/zinc/81/16/68/206811668.db2.gz DQFJZTUNHOSBKT-GOSISDBHSA-N -1 0 371.433 3.786 10 0 FHAERM COc1ccc(Cl)cc1NC(=O)[C@@H](C)c1nc(C)c(C(=O)[O-])s1 ZINC000008028658 207217239 /nfs/dbraw/zinc/21/72/39/207217239.db2.gz WLILQDBUVDQQSF-SSDOTTSWSA-N -1 0 354.815 3.554 10 0 FHAERM CC(C)[C@@H](NC(=O)COc1ccc(C(C)(C)c2ccccc2)cc1)C(=O)[O-] 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221332641 /nfs/dbraw/zinc/33/26/41/221332641.db2.gz SAGGRWIMMUQLDG-UHFFFAOYSA-N -1 0 365.723 3.573 10 0 FHAERM CCc1nc(-c2ccc(Cl)cc2)nc(N2CCC(C(=O)[O-])CC2)c1C ZINC000073681980 132376998 /nfs/dbraw/zinc/37/69/98/132376998.db2.gz HCJQECACJPGSOX-UHFFFAOYSA-N -1 0 359.857 3.969 10 0 FHAERM O=C([O-])c1cccc(N2CCN(c3ccc(N4CCCCC4)cc3)C2=O)c1 ZINC000034065628 132377997 /nfs/dbraw/zinc/37/79/97/132377997.db2.gz MFPRVDJOQSBVDD-UHFFFAOYSA-N -1 0 365.433 3.822 10 0 FHAERM Cc1ccccc1C(=O)Nc1cnc(N2CCC(C)CC2)c(C(=O)[O-])c1 ZINC000064978510 136134120 /nfs/dbraw/zinc/13/41/20/136134120.db2.gz GNEGULVMTRHQKU-UHFFFAOYSA-N -1 0 353.422 3.577 10 0 FHAERM O=C1c2[n-]nc(-c3ccco3)c2[C@H](c2cccc(O)c2)N1c1nccs1 ZINC000096336158 222115682 /nfs/dbraw/zinc/11/56/82/222115682.db2.gz CNGRJNQQGZQVSL-INIZCTEOSA-N -1 0 364.386 3.582 10 0 FHAERM Cc1cc(O[C@@H]2C[C@@H](C(=O)[O-])N(C(=O)OC(C)(C)C)C2)cc(C)c1Cl ZINC000098088635 222228238 /nfs/dbraw/zinc/22/82/38/222228238.db2.gz PXTHGWWIUALZDX-KGLIPLIRSA-N -1 0 369.845 3.798 10 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COc1ccc(OC)c([N-]S(=O)(=O)c2ccc3c4c(cccc42)CC3)c1 ZINC000226861112 570612032 /nfs/dbraw/zinc/61/20/32/570612032.db2.gz DEZBHGVZTPNETD-UHFFFAOYSA-N -1 0 369.442 3.756 10 0 FHAERM O=C([O-])[C@@H]1[C@H]2[C@@H]1CC[C@H]2NC(=O)OCC1c2ccccc2-c2ccccc21 ZINC000669379101 571175973 /nfs/dbraw/zinc/17/59/73/571175973.db2.gz XDMOKVVIVIILBY-RNQOJCNYSA-N -1 0 363.413 3.634 10 0 FHAERM Cc1cccc(S(=O)(=O)[N-]c2cnc(Oc3ccccc3F)nc2)c1 ZINC000224286490 571198408 /nfs/dbraw/zinc/19/84/08/571198408.db2.gz CXMPOPKHJHCMGI-UHFFFAOYSA-N -1 0 359.382 3.517 10 0 FHAERM COc1ccc([C@@H](C)Nc2nccc(-c3cc(C(=O)[O-])ccn3)n2)cc1F ZINC000077344239 571208412 /nfs/dbraw/zinc/20/84/12/571208412.db2.gz KNQDGKNBGVRMMZ-LLVKDONJSA-N -1 0 368.368 3.558 10 0 FHAERM C[C@H]1CN(C(=O)OCC2c3ccccc3-c3ccccc32)C[C@@H]1C(=O)[O-] ZINC000082557547 571231094 /nfs/dbraw/zinc/23/10/94/571231094.db2.gz UZAANVFMPWVILR-UGSOOPFHSA-N -1 0 351.402 3.588 10 0 FHAERM CC(=O)N1N=C(c2c([O-])cc(C)oc2=O)C[C@H]1c1ccc2ccccc2c1 ZINC000227173630 571342823 /nfs/dbraw/zinc/34/28/23/571342823.db2.gz VDUPXVXBROEDBR-SFHVURJKSA-N -1 0 362.385 3.505 10 0 FHAERM CC(=O)N1N=C(c2c([O-])cc(C)oc2=O)C[C@@H]1c1ccc2ccccc2c1 ZINC000227173627 571342834 /nfs/dbraw/zinc/34/28/34/571342834.db2.gz VDUPXVXBROEDBR-GOSISDBHSA-N -1 0 362.385 3.505 10 0 FHAERM CC(C)(C)OC(=O)N1C[C@@H](Cc2ccc(C(F)(F)F)cc2)C[C@H]1C(=O)[O-] ZINC000098088370 210243737 /nfs/dbraw/zinc/24/37/37/210243737.db2.gz RQLCPQMSGLKHNN-JSGCOSHPSA-N -1 0 373.371 3.958 10 0 FHAERM CCCOc1cccc2c1c(=O)c(C(=O)[O-])nn2-c1ccc(Cl)cc1 ZINC000001532081 210227038 /nfs/dbraw/zinc/22/70/38/210227038.db2.gz VFYQJNIDOUTUCX-UHFFFAOYSA-N -1 0 358.781 3.526 10 0 in-vitro FHAERM Cc1cccc(Cn2cc(C(=O)[O-])c(=O)c3cc(Br)ccc32)c1 ZINC000057344037 210209432 /nfs/dbraw/zinc/20/94/32/210209432.db2.gz WCKIWKHGNYRAES-UHFFFAOYSA-N -1 0 372.218 3.819 10 0 FHAERM Cc1cc([N-]S(=O)(=O)c2cccnc2Cl)ccc1Br ZINC000035099233 210186038 /nfs/dbraw/zinc/18/60/38/210186038.db2.gz KBXFFKAWTUTJPP-UHFFFAOYSA-N -1 0 361.648 3.607 10 0 FHAERM C[C@H](Oc1ccc(-c2ccccc2)cc1)c1nnc(SCC(=O)[O-])n1C ZINC000064872171 212047047 /nfs/dbraw/zinc/04/70/47/212047047.db2.gz LLXOKABCXCEYSN-ZDUSSCGKSA-N -1 0 369.446 3.799 10 0 FHAERM O=C([O-])CN1c2ccccc2CC[C@@H](Sc2ccc(Cl)cc2)C1=O ZINC000053229392 211915821 /nfs/dbraw/zinc/91/58/21/211915821.db2.gz HCEJWCRNRFAUCM-MRXNPFEDSA-N -1 0 361.850 3.865 10 0 FHAERM Cc1ccc(-c2cc(OCC(=O)[O-])nc(Nc3cc(F)ccc3F)n2)cc1 ZINC000073701983 211689767 /nfs/dbraw/zinc/68/97/67/211689767.db2.gz PQHFZRFPCRUPNC-UHFFFAOYSA-N -1 0 371.343 3.937 10 0 FHAERM C[C@@H](c1ccccc1)n1c(=O)c2ccccc2nc1SCCC(=O)[O-] ZINC000073660051 211689096 /nfs/dbraw/zinc/68/90/96/211689096.db2.gz ZTWPQRUBJNOINL-ZDUSSCGKSA-N -1 0 354.431 3.573 10 0 FHAERM O=C([O-])COc1cc(-c2ccccc2)nc(N[C@H]2CCc3ccccc32)n1 ZINC000073708113 211687576 /nfs/dbraw/zinc/68/75/76/211687576.db2.gz NKODRWMYVKYVJR-KRWDZBQOSA-N -1 0 361.401 3.706 10 0 FHAERM Cc1cc(C(=O)[O-])ccc1NC(=O)c1ccc(NC(=O)C(C)(C)C)cc1 ZINC000021026519 211303627 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COC(=O)c1sc2ncnc(Nc3cc(C(=O)[O-])ccc3C)c2c1C ZINC000020326490 211275086 /nfs/dbraw/zinc/27/50/86/211275086.db2.gz HOIFYTACXKOVHZ-UHFFFAOYSA-N -1 0 357.391 3.537 10 0 FHAERM Cc1ccccc1N1C(=O)S/C(=C/c2ccc(OCC(=O)[O-])cc2)C1=O ZINC000016906526 211172176 /nfs/dbraw/zinc/17/21/76/211172176.db2.gz SNJKIRYRWUASPU-MHWRWJLKSA-N -1 0 369.398 3.699 10 0 FHAERM COc1cccc(N2C(=O)S/C(=C/c3ccccc3C(=O)[O-])C2=O)c1 ZINC000016905891 211171846 /nfs/dbraw/zinc/17/18/46/211171846.db2.gz QWMCYNWEMALQOY-OQLLNIDSSA-N -1 0 355.371 3.634 10 0 FHAERM Cc1cccc(-c2c(C(=O)[O-])nnn2Cc2cccc(Br)c2)c1 ZINC000070457158 221332308 /nfs/dbraw/zinc/33/23/08/221332308.db2.gz VMXRTXLZYGTOGE-UHFFFAOYSA-N -1 0 372.222 3.763 10 0 FHAERM O=C(c1cc(=O)[nH][n-]1)N1CCC[C@@H](CCc2ccccc2C(F)(F)F)C1 ZINC000071755511 221365330 /nfs/dbraw/zinc/36/53/30/221365330.db2.gz GZYUYYQNDUILKV-LBPRGKRZSA-N -1 0 367.371 3.619 10 0 FHAERM O=C([O-])[C@@H]1CCCCN1c1cc(-c2cccnc2)nc(-c2ccccc2)n1 ZINC000073679171 132376745 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O=C([O-])[C@H](Cc1cc(Cl)cc(Cl)c1)NC(=O)OCc1ccccc1 ZINC000091368836 526304832 /nfs/dbraw/zinc/30/48/32/526304832.db2.gz BFFGTUVELSQHAW-HNNXBMFYSA-N -1 0 368.216 3.916 10 0 FHAERM Cn1cccc1-c1cc(C(F)(F)F)nc(Nc2ccc(C(=O)[O-])cc2)n1 ZINC000390824865 527383155 /nfs/dbraw/zinc/38/31/55/527383155.db2.gz RJAHQGDCKRAZTA-UHFFFAOYSA-N -1 0 362.311 3.943 10 0 FHAERM O=C([O-])[C@@H](Cc1cc(Cl)cc(Cl)c1)NC(=O)OCc1ccccc1 ZINC000091368834 527647923 /nfs/dbraw/zinc/64/79/23/527647923.db2.gz BFFGTUVELSQHAW-OAHLLOKOSA-N -1 0 368.216 3.916 10 0 FHAERM O=C([O-])C[C@@H]1[C@H](F)CCN1C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000675079941 571273088 /nfs/dbraw/zinc/27/30/88/571273088.db2.gz YWKVWKQGQLRRMA-RTBURBONSA-N -1 0 369.392 3.823 10 0 FHAERM O=S(=O)([N-]c1ccncc1Oc1cccc(Cl)c1)C(F)(F)F ZINC000013586684 210233840 /nfs/dbraw/zinc/23/38/40/210233840.db2.gz DBTIALADKQUNTD-UHFFFAOYSA-N -1 0 352.721 3.789 10 0 FHAERM COc1cc(C(=O)[O-])cc(CSC)c1OC(=O)c1ccccc1F ZINC000226288991 210177620 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O=C([O-])c1cc(NC(=O)c2ccccc2F)cnc1N1CCCCCC1 ZINC000064978571 221160704 /nfs/dbraw/zinc/16/07/04/221160704.db2.gz GPKLDXJYTAOUCY-UHFFFAOYSA-N -1 0 357.385 3.552 10 0 FHAERM Cc1cccc(C(=O)Nc2cnc(N3CCCCCC3)c(C(=O)[O-])c2)c1 ZINC000064978573 221161025 /nfs/dbraw/zinc/16/10/25/221161025.db2.gz MPPVTDFFPNFPBM-UHFFFAOYSA-N -1 0 353.422 3.721 10 0 FHAERM CCn1c(SCC(=O)[O-])nnc1[C@H](C)Oc1ccc(Cl)cc1C ZINC000064871560 221154807 /nfs/dbraw/zinc/15/48/07/221154807.db2.gz RDEZQYHQAFERQC-JTQLQIEISA-N -1 0 355.847 3.577 10 0 FHAERM C[C@H](Oc1ccc(C(C)(C)C)cc1)C(=O)N[C@H](Cc1ccccc1)C(=O)[O-] ZINC000064873435 221155075 /nfs/dbraw/zinc/15/50/75/221155075.db2.gz BQMLQYPJEOZTRT-HNAYVOBHSA-N -1 0 369.461 3.564 10 0 FHAERM O=C([O-])c1nnn(-c2cc(F)c(F)c(F)c2)c1-c1ccc(Cl)cc1 ZINC000070456834 221332543 /nfs/dbraw/zinc/33/25/43/221332543.db2.gz UPMQUSVCEUSWGJ-UHFFFAOYSA-N -1 0 353.687 3.703 10 0 FHAERM Cc1cc2c(nc(-c3cccnc3)nc2N[C@H](CC(C)C)C(=O)[O-])s1 ZINC000072260828 221455037 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FHAERM CCc1c(C)nc(Nc2c(Cl)cccc2Cl)nc1OCC(=O)[O-] ZINC000073702769 221567696 /nfs/dbraw/zinc/56/76/96/221567696.db2.gz IBQKZAIGYXUTDP-UHFFFAOYSA-N -1 0 356.209 3.861 10 0 FHAERM CCc1cc(O[C@@H]2C[C@H](C(=O)[O-])N(C(=O)OC(C)(C)C)C2)ccc1Cl ZINC000098088722 222227766 /nfs/dbraw/zinc/22/77/66/222227766.db2.gz BSKITYYFATYHNV-UKRRQHHQSA-N -1 0 369.845 3.744 10 0 FHAERM Cc1cc(C)c(O[C@@H]2C[C@@H](C(=O)[O-])N(C(=O)OC(C)(C)C)C2)c(Cl)c1 ZINC000098089357 222228424 /nfs/dbraw/zinc/22/84/24/222228424.db2.gz OZULOJCMCARKFN-OCCSQVGLSA-N -1 0 369.845 3.798 10 0 FHAERM Cc1cccc(-c2cc(OCC(=O)[O-])nc(NCCc3ccccc3)n2)c1 ZINC000073707203 524108465 /nfs/dbraw/zinc/10/84/65/524108465.db2.gz GTRPIPIOHNPOIU-UHFFFAOYSA-N -1 0 363.417 3.570 10 0 FHAERM Cc1cccc(-c2cc(OCC(=O)[O-])nc(NCCc3cccs3)n2)c1 ZINC000073707804 524108607 /nfs/dbraw/zinc/10/86/07/524108607.db2.gz QRSOOYJIDVEXSA-UHFFFAOYSA-N -1 0 369.446 3.632 10 0 FHAERM COc1ccc([C@H](C)n2c(=O)c3cc(OC)c(OC)cc3[n-]c2=S)cc1 ZINC000073659427 525343141 /nfs/dbraw/zinc/34/31/41/525343141.db2.gz MDMLKXIEJUFYSQ-NSHDSACASA-N -1 0 372.446 3.694 10 0 FHAERM O=C(C1=C(O)C(=C([O-])C(F)(F)F)CC(c2ccccc2)C1)C(F)(F)F ZINC000103663102 526458345 /nfs/dbraw/zinc/45/83/45/526458345.db2.gz QMAKPKFQAKRYGW-GHMZBOCLSA-N -1 0 366.257 3.628 10 0 FHAERM O=C([O-])[C@@H](Cc1c(Cl)cccc1Cl)NC(=O)OCc1ccccc1 ZINC000091368820 527646994 /nfs/dbraw/zinc/64/69/94/527646994.db2.gz NIEZGJHGUYSCMR-OAHLLOKOSA-N -1 0 368.216 3.916 10 0 FHAERM CN1Cc2cc(NC(=O)c3ccc(Cl)c(Cl)c3[O-])ccc2NC1=O ZINC000185909393 567874798 /nfs/dbraw/zinc/87/47/98/567874798.db2.gz VPTBCKRUOBJWNY-UHFFFAOYSA-N -1 0 366.204 3.929 10 0 FHAERM CN(C(=O)OCC1c2ccccc2-c2ccccc21)C1CC(C(=O)[O-])C1 ZINC000703169761 570767586 /nfs/dbraw/zinc/76/75/86/570767586.db2.gz GLSVOHJKRSMNST-UHFFFAOYSA-N -1 0 351.402 3.731 10 0 FHAERM C[C@H]1C[C@@]2(CC(C)(C)C1)OC[C@@H](C(=O)[O-])N2C(=O)OCc1ccccc1 ZINC000669380928 571177023 /nfs/dbraw/zinc/17/70/23/571177023.db2.gz TWXGDWKUQZZAAY-IIMJZQEZSA-N -1 0 361.438 3.651 10 0 FHAERM C[C@@]1(C(=O)[O-])C[C@@H](F)CN1C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000725240572 571233438 /nfs/dbraw/zinc/23/34/38/571233438.db2.gz OMBCXFRVVPAWBM-ASSNKEHSSA-N -1 0 369.392 3.823 10 0 FHAERM CCCCC[C@](C)(O)/C=C/[C@H]1C(=O)C[C@@H](O)[C@@H]1C/C=C\CCCC(=O)[O-] ZINC000027639466 571319308 /nfs/dbraw/zinc/31/93/08/571319308.db2.gz CTXLUMAOXBULOZ-WSDWLPPTSA-N -1 0 366.498 3.641 10 0 FHAERM C[C@@]1(C(=O)[O-])Nc2ccccc2-c2nc(-c3cccc(C(F)(F)F)c3)nn21 ZINC000225401656 222838065 /nfs/dbraw/zinc/83/80/65/222838065.db2.gz JCYAIKCMSAMOHB-QGZVFWFLSA-N -1 0 374.322 3.814 10 0 FHAERM COc1ccc2c(c1)C(C)(C)Oc1cc3oc(C(=O)[O-])cc(=O)c3cc1-2 ZINC000001566235 219411917 /nfs/dbraw/zinc/41/19/17/219411917.db2.gz PUYCRPFWEHHBNN-UHFFFAOYSA-N -1 0 352.342 3.794 10 0 FHAERM COc1ccc(NC(=O)CS/C(=C/c2ccc(F)cc2)C(=O)[O-])cc1 ZINC000015055588 220142271 /nfs/dbraw/zinc/14/22/71/220142271.db2.gz APZDEPVRGCMUBT-MHWRWJLKSA-N -1 0 361.394 3.632 10 0 FHAERM O=C([O-])/C(=C\c1ccc(Cl)cc1)SCC(=O)N1CCCCCC1 ZINC000015055722 220142554 /nfs/dbraw/zinc/14/25/54/220142554.db2.gz NILVVMVGUVTXEV-RVDMUPIBSA-N -1 0 353.871 3.901 10 0 FHAERM CN1CCc2c(sc(NC(=O)Nc3cccc(Cl)c3)c2C(=O)[O-])C1 ZINC000020335387 220321702 /nfs/dbraw/zinc/32/17/02/220321702.db2.gz UAAZLDNXKAWEDF-UHFFFAOYSA-N -1 0 365.842 3.732 10 0 FHAERM CC(=O)Nc1cccc(C(=O)Nc2sc3c(c2C(=O)[O-])CCCCC3)c1 ZINC000020334981 220322777 /nfs/dbraw/zinc/32/27/77/220322777.db2.gz VBFROVLWMMDNLH-UHFFFAOYSA-N -1 0 372.446 3.926 10 0 FHAERM COc1ccc(CCC(=O)Nc2sc(C)c(C)c2C(=O)[O-])cc1OC ZINC000020332819 220322930 /nfs/dbraw/zinc/32/29/30/220322930.db2.gz RSSPPOYTIXRZKD-UHFFFAOYSA-N -1 0 363.435 3.652 10 0 FHAERM CN1CCc2c(sc(NC(=O)c3ccc(C(C)(C)C)cc3)c2C(=O)[O-])C1 ZINC000020335341 220322979 /nfs/dbraw/zinc/32/29/79/220322979.db2.gz IDDQKFNMZUDPCW-UHFFFAOYSA-N -1 0 372.490 3.984 10 0 FHAERM CC[C@H](C)C(=O)Nc1cccc(C(=O)Nc2ccccc2C(=O)[O-])c1C ZINC000021144114 220353562 /nfs/dbraw/zinc/35/35/62/220353562.db2.gz FAMNEMCXFHMULA-LBPRGKRZSA-N -1 0 354.406 3.930 10 0 FHAERM O=C([O-])c1nn(-c2ccc(Br)cc2Cl)c2c1CCCC2 ZINC000022150861 220378127 /nfs/dbraw/zinc/37/81/27/220378127.db2.gz UHYXVLMIAMRSOH-UHFFFAOYSA-N -1 0 355.619 3.865 10 0 FHAERM CC(C)(C)c1ccc(O[C@H]2CCN(c3cccc(C(=O)[O-])c3)C2=O)cc1 ZINC000034190259 220756416 /nfs/dbraw/zinc/75/64/16/220756416.db2.gz KXVHJZFBHHNPJJ-SFHVURJKSA-N -1 0 353.418 3.867 10 0 FHAERM Cc1oc(-c2ccc(C(=O)[O-])cc2)nc1CS(=O)(=O)c1cccc(C)c1 ZINC000049454366 221023453 /nfs/dbraw/zinc/02/34/53/221023453.db2.gz REMVFZCWXKHBLQ-UHFFFAOYSA-N -1 0 371.414 3.631 10 0 FHAERM Cn1c(C(=O)[O-])ccc1-c1ccc(Br)cc1Br ZINC000049185964 221020500 /nfs/dbraw/zinc/02/05/00/221020500.db2.gz SWXALTFPIZODSB-UHFFFAOYSA-N -1 0 359.017 3.915 10 0 FHAERM CCCCC[C@@H](O)CCC[C@@H](CCCCCCC(=O)[O-])S(C)(=O)=O ZINC000059381315 221126645 /nfs/dbraw/zinc/12/66/45/221126645.db2.gz JJUSAJSCYGSBSG-IAGOWNOFSA-N -1 0 364.548 3.936 10 0 FHAERM CCCCN(C)c1ccc(NC(=O)Cc2ccc(OC)cc2)c(C(=O)[O-])c1 ZINC000064589169 221148976 /nfs/dbraw/zinc/14/89/76/221148976.db2.gz PQUNMBIMUYBIJZ-UHFFFAOYSA-N -1 0 370.449 3.811 10 0 FHAERM O=C([O-])c1nnn(-c2ccc(C(F)(F)F)cc2)c1-c1cc(F)cc(F)c1 ZINC000070456898 221332676 /nfs/dbraw/zinc/33/26/76/221332676.db2.gz LRMAJBMGWMQRBX-UHFFFAOYSA-N -1 0 369.249 3.930 10 0 FHAERM COc1cccc(-c2c(C(=O)[O-])nnn2-c2ccc(C(F)(F)F)cc2)c1 ZINC000070456752 221332773 /nfs/dbraw/zinc/33/27/73/221332773.db2.gz AOLCQNQXXSUWHG-UHFFFAOYSA-N -1 0 363.295 3.660 10 0 FHAERM Nc1ccc(C(=O)[O-])c(C(=O)OCC2c3ccccc3-c3ccccc32)c1 ZINC000071609223 221352997 /nfs/dbraw/zinc/35/29/97/221352997.db2.gz ANMUFYADUAUHOT-UHFFFAOYSA-N -1 0 359.381 3.936 10 0 FHAERM O=C([O-])[C@H]1CCCCN1c1cc(-c2ccccc2)nc(-c2ccncc2)n1 ZINC000073679420 132376772 /nfs/dbraw/zinc/37/67/72/132376772.db2.gz DOWWMIYXUDIZAJ-GOSISDBHSA-N -1 0 360.417 3.649 10 0 FHAERM COc1ccc(-c2nc(C(C)C)cc(N3CCC[C@@H](C(=O)[O-])C3)n2)cc1 ZINC000073680328 132376905 /nfs/dbraw/zinc/37/69/05/132376905.db2.gz HQXPOMLMCFHHCL-OAHLLOKOSA-N -1 0 355.438 3.577 10 0 FHAERM CCc1c(C)nc(-c2ccc(Cl)cc2)nc1N1CCC[C@@H](C(=O)[O-])C1 ZINC000073680836 132377069 /nfs/dbraw/zinc/37/70/69/132377069.db2.gz YGLHLSGWIFEIKH-CQSZACIVSA-N -1 0 359.857 3.969 10 0 FHAERM O=C([O-])c1c2ccccc2nc(-c2ccc(F)cc2)c1N1CCOCC1 ZINC000011850179 132851258 /nfs/dbraw/zinc/85/12/58/132851258.db2.gz NKDRPAYLTSHAFM-UHFFFAOYSA-N -1 0 352.365 3.576 10 0 FHAERM CCCc1cc(OCCC(=O)[O-])nc(-c2ccc(C(F)(F)F)cc2)n1 ZINC000073662615 221566056 /nfs/dbraw/zinc/56/60/56/221566056.db2.gz RRDKKJXAFLJASK-UHFFFAOYSA-N -1 0 354.328 3.968 10 0 FHAERM Cc1cc(C)c(O[C@@H]2C[C@H](C(=O)[O-])N(C(=O)OC(C)(C)C)C2)c(Cl)c1 ZINC000098089355 222228203 /nfs/dbraw/zinc/22/82/03/222228203.db2.gz OZULOJCMCARKFN-TZMCWYRMSA-N -1 0 369.845 3.798 10 0 FHAERM O=C(Cc1ccccc1)c1c(=O)n(-c2ccccc2)[n-]c1-c1ccccc1 ZINC000100474264 222245511 /nfs/dbraw/zinc/24/55/11/222245511.db2.gz OGOROXKFJUOIAU-OAQYLSRUSA-N -1 0 354.409 3.866 10 0 FHAERM CCN(C(=O)c1c([O-])c2cc(Cl)ccc2n(C)c1=O)c1ccccc1 ZINC000100816441 222253586 /nfs/dbraw/zinc/25/35/86/222253586.db2.gz FNJKQIWQANPJFK-UHFFFAOYSA-N -1 0 356.809 3.564 10 0 FHAERM CCc1ccc(CNc2nc(OCC(=O)[O-])cc(-c3ccccc3)n2)cc1 ZINC000073705313 523949507 /nfs/dbraw/zinc/94/95/07/523949507.db2.gz CASRFJKGNDNTAG-UHFFFAOYSA-N -1 0 363.417 3.782 10 0 FHAERM COc1cc([O-])c2c(c1)oc1c(c2=O)CCC(C)(C)Oc2cc(O)ccc2-1 ZINC000013416070 571701595 /nfs/dbraw/zinc/70/15/95/571701595.db2.gz LRBWGBCDUCRXLG-UHFFFAOYSA-N -1 0 368.385 3.983 10 0 endogenous,in-man FHAERM CCOc1ccc(NC(=O)Cc2c3cc(C)ccc3n(C)c2C(=O)[O-])cc1 ZINC000004821785 570514915 /nfs/dbraw/zinc/51/49/15/570514915.db2.gz BYUVKMPCOONKBK-UHFFFAOYSA-N -1 0 366.417 3.765 10 0 FHAERM CC1(C)CN(C(=O)OCC2c3ccccc3-c3ccccc32)C[C@H]1C(=O)[O-] ZINC000709834628 571151414 /nfs/dbraw/zinc/15/14/14/571151414.db2.gz CIWZWRFSWBGMQN-IBGZPJMESA-N -1 0 365.429 3.978 10 0 FHAERM Cc1ccc(C(=O)[O-])cc1S(=O)(=O)Oc1cc(Cl)ccc1Cl ZINC000013307186 571323204 /nfs/dbraw/zinc/32/32/04/571323204.db2.gz GHPDVEMSSPGLDG-UHFFFAOYSA-N -1 0 361.202 3.768 10 0 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Cc1nn(-c2ccccc2)c([C@H]2NN=C(c3ccc(C)cc3)S2)c1[O-] ZINC000003766583 571187633 /nfs/dbraw/zinc/18/76/33/571187633.db2.gz HPDHJDWVOFPNMR-IBGZPJMESA-N -1 0 350.447 3.892 10 0 FHAERM O=C([O-])[C@@H](F)[C@H]1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 ZINC000725240423 571233251 /nfs/dbraw/zinc/23/32/51/571233251.db2.gz DZOAQBHPHHLRIT-DJJJIMSYSA-N -1 0 369.392 3.680 10 0 FHAERM O=C([O-])[C@]12C[C@H]1CN(C(=O)OCC1c3ccccc3-c3ccccc31)CC2 ZINC000725242691 571238089 /nfs/dbraw/zinc/23/80/89/571238089.db2.gz VSHRVXGNYYFKGC-RCDICMHDSA-N -1 0 363.413 3.732 10 0 FHAERM Cc1cc(C(F)(F)Br)nc(C(F)(F)Cl)c1C(=O)[O-] ZINC000675082059 571273463 /nfs/dbraw/zinc/27/34/63/571273463.db2.gz RYJIZPXTBJOAHZ-UHFFFAOYSA-N -1 0 350.493 3.821 10 0 FHAERM C[C@H]1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C[C@@H]1C(=O)[O-] ZINC000088347484 571275564 /nfs/dbraw/zinc/27/55/64/571275564.db2.gz SYOFANGRIKNSTR-LIRRHRJNSA-N -1 0 365.429 3.978 10 0 FHAERM Cc1nc2sc3c(c2c(N[C@H](Cc2ccccc2)C(=O)[O-])n1)CCC3 ZINC000028166175 948796394 /nfs/dbraw/zinc/79/63/94/948796394.db2.gz GATODRZKMGYNLK-CQSZACIVSA-N -1 0 353.447 3.596 10 0 FHAERM C[C@H](C(=O)Nc1cc(Cl)ccc1Cl)c1nc(CC(=O)[O-])cs1 ZINC000008028136 219842023 /nfs/dbraw/zinc/84/20/23/219842023.db2.gz FNPMEWLFKQZUHE-SSDOTTSWSA-N -1 0 359.234 3.819 10 0 FHAERM O=C([O-])CCn1c(=O)c2ccccc2nc1SCc1cccc(Cl)c1 ZINC000013220887 220061502 /nfs/dbraw/zinc/06/15/02/220061502.db2.gz LUGMURXCMAIANB-UHFFFAOYSA-N -1 0 374.849 3.817 10 0 FHAERM O=C([O-])[C@@H]1CCCN(C(=O)CSCc2ccc(Cl)c(Cl)c2)C1 ZINC000013170941 220061543 /nfs/dbraw/zinc/06/15/43/220061543.db2.gz GLYJMIKUUHNEMV-LLVKDONJSA-N -1 0 362.278 3.550 10 0 FHAERM CCc1ccc(Sc2cc3c(cc2[N-]S(C)(=O)=O)CCC3=O)cc1 ZINC000013744781 220092583 /nfs/dbraw/zinc/09/25/83/220092583.db2.gz KROTWTCKGRAKRI-UHFFFAOYSA-N -1 0 361.488 3.901 10 0 FHAERM O=C([O-])CN1C(=O)S/C(=C\c2cccc(Oc3ccccc3)c2)C1=O ZINC000013836505 220096838 /nfs/dbraw/zinc/09/68/38/220096838.db2.gz MFVUTOCLDIJSST-GDNBJRDFSA-N -1 0 355.371 3.600 10 0 FHAERM Cc1ccc(NC(=O)COc2cc(C(=O)[O-])nc3ccccc32)c(C)c1 ZINC000015829526 220166751 /nfs/dbraw/zinc/16/67/51/220166751.db2.gz ZMQVJPMLTQMETH-UHFFFAOYSA-N -1 0 350.374 3.567 10 0 FHAERM COc1ccccc1N1C(=O)S/C(=C/c2ccccc2C(=O)[O-])C1=O ZINC000016905894 220197436 /nfs/dbraw/zinc/19/74/36/220197436.db2.gz JDZQXNQJLAPKOZ-XNTDXEJSSA-N -1 0 355.371 3.634 10 0 FHAERM C[C@@H]1CCc2c(sc(NC(=O)c3ccc4c(c3)OCO4)c2C(=O)[O-])C1 ZINC000020333771 220322111 /nfs/dbraw/zinc/32/21/11/220322111.db2.gz XCJAFDFSSBYLRW-SECBINFHSA-N -1 0 359.403 3.552 10 0 FHAERM O=C([O-])c1c(NC(=O)c2ccc(-n3cccc3)cc2)sc2c1CCC2 ZINC000020334787 220322195 /nfs/dbraw/zinc/32/21/95/220322195.db2.gz QRRYENOYFSGUSO-UHFFFAOYSA-N -1 0 352.415 3.978 10 0 FHAERM CCc1cc(C(=O)[O-])c(NC(=O)CCc2ccc(OC)c(OC)c2)s1 ZINC000020333302 220322974 /nfs/dbraw/zinc/32/29/74/220322974.db2.gz VDQAULDKTFUMTA-UHFFFAOYSA-N -1 0 363.435 3.597 10 0 FHAERM Cc1occc1C(=O)Nc1cccc(C(=O)Nc2ccc(C(=O)[O-])cc2)c1 ZINC000021125211 220352282 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O=C([O-])[C@H](Cc1c[nH]c2ccccc12)NC(=O)/C=C/c1cccc(Cl)c1 ZINC000064873376 221154310 /nfs/dbraw/zinc/15/43/10/221154310.db2.gz DIDZVVHZVZLSDD-BLGFXRMMSA-N -1 0 368.820 3.647 10 0 FHAERM O=C([O-])c1nnn(Cc2ccc(OC(F)(F)F)cc2)c1-c1ccccc1 ZINC000070456955 221332896 /nfs/dbraw/zinc/33/28/96/221332896.db2.gz NIJUSRVWYDFUHT-UHFFFAOYSA-N -1 0 363.295 3.590 10 0 FHAERM Cc1cc(Nc2cccc(C(=O)[O-])c2)nc(N2CCc3ccccc3C2)n1 ZINC000045947537 132375394 /nfs/dbraw/zinc/37/53/94/132375394.db2.gz WBUISIRMXHLFCJ-UHFFFAOYSA-N -1 0 360.417 3.790 10 0 FHAERM Cc1cc(N2CCC[C@H](C(=O)[O-])C2)nc(-c2ccc(C(F)(F)F)cc2)n1 ZINC000073680656 132376881 /nfs/dbraw/zinc/37/68/81/132376881.db2.gz FSUIPXLSZPKBQG-ZDUSSCGKSA-N -1 0 365.355 3.772 10 0 FHAERM Cc1ccc(C(=O)[O-])c(N2CCc3onc(-c4ccc(F)c(F)c4)c3C2)n1 ZINC000067654678 136137274 /nfs/dbraw/zinc/13/72/74/136137274.db2.gz AUOKFHRATZJQOU-UHFFFAOYSA-N -1 0 371.343 3.584 10 0 FHAERM O=C([O-])CCSc1nc2ccc(Cl)cc2c(=O)n1C1CCCC1 ZINC000073660236 221565267 /nfs/dbraw/zinc/56/52/67/221565267.db2.gz DYVZXDQQSNIMJH-UHFFFAOYSA-N -1 0 352.843 3.732 10 0 FHAERM Cc1ccc(-c2cc(OCC(=O)[O-])nc(Nc3ccc(F)cc3F)n2)cc1 ZINC000073701908 221566795 /nfs/dbraw/zinc/56/67/95/221566795.db2.gz UWOKANZHFQEBJZ-UHFFFAOYSA-N -1 0 371.343 3.937 10 0 FHAERM Cc1ccc(Cl)cc1Nc1nc(OCC(=O)[O-])cc(C(F)(F)F)n1 ZINC000073704341 221566815 /nfs/dbraw/zinc/56/68/15/221566815.db2.gz MJWWZSDHRIWUTJ-UHFFFAOYSA-N -1 0 361.707 3.664 10 0 FHAERM CC(C)(C)c1cc(OCC(=O)[O-])nc(Nc2ccc(C(F)(F)F)cc2)n1 ZINC000073703695 221567208 /nfs/dbraw/zinc/56/72/08/221567208.db2.gz FDKJDGXWMUYHKC-UHFFFAOYSA-N -1 0 369.343 4.000 10 0 FHAERM CC(C)(C)c1cc(OCC(=O)[O-])nc(Nc2ccc(F)cc2Cl)n1 ZINC000073703212 221567312 /nfs/dbraw/zinc/56/73/12/221567312.db2.gz JRTQAMIPPUMPNW-UHFFFAOYSA-N -1 0 353.781 3.774 10 0 FHAERM O=C([O-])c1ccc([C@@H]2CCCN2c2nccc(-c3ccccn3)n2)s1 ZINC000096136489 222041301 /nfs/dbraw/zinc/04/13/01/222041301.db2.gz BHRONOWEFRGBDA-AWEZNQCLSA-N -1 0 352.419 3.640 10 0 FHAERM CC(C)(C)[C@@H](NC(=O)Nc1ccc(Cl)c(Br)c1)C(=O)[O-] ZINC000094671306 567847010 /nfs/dbraw/zinc/84/70/10/567847010.db2.gz DUJNVJWAATWHNI-JTQLQIEISA-N -1 0 363.639 3.723 10 0 FHAERM O=C([O-])[C@@]1(CNC(=O)OCc2ccccc2)CCC[C@@H](C(F)(F)F)C1 ZINC000725244548 570439811 /nfs/dbraw/zinc/43/98/11/570439811.db2.gz JJRGBEQNXZHNEH-CJNGLKHVSA-N -1 0 359.344 3.736 10 0 FHAERM CC1(C)CC2(CC(C(=O)[O-])=NO2)CC(C)(C)N1C(=O)OCc1ccccc1 ZINC000725245753 570447947 /nfs/dbraw/zinc/44/79/47/570447947.db2.gz FTDPKOGNVLLEEI-UHFFFAOYSA-N -1 0 374.437 3.576 10 0 FHAERM CC(C)(C[C@@H](CNC(=O)OCc1ccccc1)C(=O)[O-])c1ccccc1 ZINC000725246827 570448489 /nfs/dbraw/zinc/44/84/89/570448489.db2.gz YDEWMTCWUKYTEC-KRWDZBQOSA-N -1 0 355.434 3.982 10 0 FHAERM O=C([O-])C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(F)F ZINC000675050946 571271158 /nfs/dbraw/zinc/27/11/58/571271158.db2.gz CWAYILOWQUHRQH-INIZCTEOSA-N -1 0 361.344 3.634 10 0 FHAERM