smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1[nH]nc(C(=O)[O-])c1CCc1ccc(-c2ccc(F)cc2)cc1 ZINC000095553447 185379319 /nfs/dbraw/zinc/37/93/19/185379319.db2.gz AACWQSNBYLQWIF-UHFFFAOYSA-N -1 0 324.355 4.008 1 0 DIAFRM COc1cc(O)c(C(=O)[O-])c(/C=C/c2ccc3ccccc3c2)c1 ZINC000095591869 185382179 /nfs/dbraw/zinc/38/21/79/185382179.db2.gz TYBBZEZZQRPZKF-VQHVLOKHSA-N -1 0 320.344 4.423 1 0 DIAFRM COc1cc(/C=C/C(=O)[O-])cc2cc(-c3ccccc3OC)oc21 ZINC000096934932 185392776 /nfs/dbraw/zinc/39/27/76/185392776.db2.gz NPYWSINULUTGIX-BQYQJAHWSA-N -1 0 324.332 4.215 1 0 DIAFRM CCOc1cc(OCC)cc(-c2ccc([C@H](C)C(=O)[O-])cc2)c1 ZINC000000017639 180670071 /nfs/dbraw/zinc/67/00/71/180670071.db2.gz PVMHBPAKBFFGLR-ZDUSSCGKSA-N -1 0 314.381 4.339 1 0 DIAFRM CCc1cc2cc(OCC(=O)[O-])c(Cl)c(Cl)c2s1 ZINC000026380753 182439311 /nfs/dbraw/zinc/43/93/11/182439311.db2.gz JGEWMTRAOFDHQH-UHFFFAOYSA-N -1 0 305.182 4.234 1 0 DIAFRM CC(C)c1cccc2c(CC3CC3)cc(S(=O)(=O)[O-])c-2c1 ZINC000026717704 182450948 /nfs/dbraw/zinc/45/09/48/182450948.db2.gz CNRYQJPFMVWVQQ-UHFFFAOYSA-N -1 0 304.411 4.114 1 0 DIAFRM CC(C)Sc1ccc(Cc2c(=O)[nH][n-]c2C(F)(F)F)cc1 ZINC000027305844 182468088 /nfs/dbraw/zinc/46/80/88/182468088.db2.gz APSLUPMRYUVMLN-UHFFFAOYSA-N -1 0 316.348 4.225 1 0 DIAFRM C[C@@H](C(=O)[O-])c1nc(-c2ccc(F)cc2)oc1-c1ccsc1 ZINC000027079425 182462020 /nfs/dbraw/zinc/46/20/20/182462020.db2.gz INXZINLRRUFHKB-SECBINFHSA-N -1 0 317.341 4.397 1 0 DIAFRM CCCSC[C@@H]1[C@@H](C/C=C\CCCC(=O)[O-])[C@H]2CC[C@@H]1O2 ZINC000028094918 182508154 /nfs/dbraw/zinc/50/81/54/182508154.db2.gz QBBXKADRHIDBIS-KMTXMSQWSA-N -1 0 312.475 4.124 1 0 DIAFRM O=C([O-])CCCCCCc1nc2c(s1)c(F)cc(F)c2F ZINC000029407541 182564626 /nfs/dbraw/zinc/56/46/26/182564626.db2.gz YOBLWRVOOBOSBK-UHFFFAOYSA-N -1 0 317.332 4.291 1 0 DIAFRM CCCc1cccc2c3c([nH]c21)[C@](CCC)(CC(=O)[O-])OCC3 ZINC000039198759 183014719 /nfs/dbraw/zinc/01/47/19/183014719.db2.gz IEGVMOGSECALFX-IBGZPJMESA-N -1 0 315.413 4.163 1 0 DIAFRM CC[C@@]1(CC(=O)[O-])OCCc2c3cccc(C(C)(C)C)c3[nH]c21 ZINC000039198771 183014747 /nfs/dbraw/zinc/01/47/47/183014747.db2.gz KVCSPDRZMWGUQC-IBGZPJMESA-N -1 0 315.413 4.118 1 0 DIAFRM Cc1ccc(-c2snnc2-c2cc(Cl)c([O-])cc2O)cc1 ZINC000040380039 183058290 /nfs/dbraw/zinc/05/82/90/183058290.db2.gz QVCCDDRAHNCHNO-UHFFFAOYSA-N -1 0 318.785 4.245 1 0 DIAFRM Cc1ccccc1C([O-])=C1Cc2c(ccc3ccccc32)OC1=O ZINC000040394274 183061066 /nfs/dbraw/zinc/06/10/66/183061066.db2.gz MLTCEKIFYGLNDI-SFHVURJKSA-N -1 0 316.356 4.109 1 0 DIAFRM C[C@@]1(C(=O)[O-])CCC[C@@]2(C)[C@@H]3CC[C@H]4C[C@@]3(C[C@@H]4CO)CC[C@H]12 ZINC000040860097 183143075 /nfs/dbraw/zinc/14/30/75/183143075.db2.gz HHAMKMUMKLXDFQ-NQOFJFAASA-N -1 0 320.473 4.092 1 0 DIAFRM Cc1cccc(C([O-])=C2Cc3c(ccc4ccccc43)OC2=O)c1 ZINC000040894253 183147111 /nfs/dbraw/zinc/14/71/11/183147111.db2.gz ZYXXPURCJPIWRX-SFHVURJKSA-N -1 0 316.356 4.109 1 0 DIAFRM CC(C)c1ccc2c(c1N)CC[C@H]1[C@](C)(C(=O)[O-])CCC[C@]21C ZINC000040972758 183153450 /nfs/dbraw/zinc/15/34/50/183153450.db2.gz XCIOGAFKHSAMKD-NSISKUIASA-N -1 0 315.457 4.487 1 0 DIAFRM CC(C)c1cc2c(cc1N)[C@@]1(C)CCC[C@@](C)(C(=O)[O-])[C@@H]1CC2 ZINC000040976774 183153565 /nfs/dbraw/zinc/15/35/65/183153565.db2.gz NUVGOTOGHCOYEF-MISYRCLQSA-N -1 0 315.457 4.487 1 0 DIAFRM CO[C@@H](C)c1ccc(-c2cc(Cl)c(O)c(C(=O)[O-])c2)cc1 ZINC000064454300 184297450 /nfs/dbraw/zinc/29/74/50/184297450.db2.gz AHDGHYOEEDRIDO-VIFPVBQESA-N -1 0 306.745 4.118 1 0 DIAFRM C[C@@]1(C(=O)[O-])CCC[C@@]2(C)[C@H]3CC[C@@H]4C[C@]3(C=C4CO)CC[C@H]12 ZINC000095912102 560057573 /nfs/dbraw/zinc/05/75/73/560057573.db2.gz XEQHVCXFKPCQNM-SZBXVYAMSA-N -1 0 318.457 4.013 1 0 biogenic,in-vitro DIAFRM CCCCC/C=C\CC(=O)[C@@H](O)CCCCCCCC(=O)[O-] ZINC000013538889 560219012 /nfs/dbraw/zinc/21/90/12/560219012.db2.gz KUSHOISAFGTTRU-JEZWAEDTSA-N -1 0 312.450 4.258 1 0 in-vitro DIAFRM CCO[C@@H](CC(=O)[O-])c1ccc(OCc2cccc(C)c2)cc1 ZINC000169349573 197745601 /nfs/dbraw/zinc/74/56/01/197745601.db2.gz PMWLRBOJRSICTR-SFHVURJKSA-N -1 0 314.381 4.126 1 0 DIAFRM C[C@@H](C(=O)[O-])c1ccc(C[C@@H]2CCCC2=O)cc1-c1ccccc1 ZINC000072107545 191037982 /nfs/dbraw/zinc/03/79/82/191037982.db2.gz DGJYBDOWQFCDHE-PBHICJAKSA-N -1 0 322.404 4.453 1 0 DIAFRM CC(C)=Cc1c([O-])cc(O)c2c(=O)cc(-c3ccccc3)oc12 ZINC000072179316 191071043 /nfs/dbraw/zinc/07/10/43/191071043.db2.gz JKAFHTNAKXHGPV-UHFFFAOYSA-N -1 0 308.333 4.294 1 0 DIAFRM CC(C)C1=CC2=CC[C@@H]3[C@](C)(C(=O)[O-])CCC[C@@]3(C)[C@@H]2C[C@@H]1O ZINC000005104584 181203882 /nfs/dbraw/zinc/20/38/82/181203882.db2.gz DYNISIGUMYFVJW-QBYKVAOYSA-N -1 0 318.457 4.177 1 0 endogenous,in-man DIAFRM O=C([O-])c1csnc1-c1cccc(OCc2ccccc2)c1 ZINC000040379859 183058124 /nfs/dbraw/zinc/05/81/24/183058124.db2.gz SROYBIVFJQQXIG-UHFFFAOYSA-N -1 0 311.362 4.087 1 0 DIAFRM O=C([O-])c1cnc2sccc2c1Nc1cccc(Cl)c1 ZINC000040845783 183141123 /nfs/dbraw/zinc/14/11/23/183141123.db2.gz GKPSTNBBWAEPPR-UHFFFAOYSA-N -1 0 304.758 4.392 1 0 DIAFRM CCCc1ccc(C[C@@H](Oc2ccc(Cl)cc2)C(=O)[O-])cc1 ZINC000040891806 183146285 /nfs/dbraw/zinc/14/62/85/183146285.db2.gz HAUBEXHZEHBRGI-QGZVFWFLSA-N -1 0 318.800 4.367 1 0 DIAFRM C[C@@]1(CO)CCC[C@@]2(C)[C@@H]3CC[C@H]4C[C@@]3(C[C@@H]4C(=O)[O-])CC[C@H]12 ZINC000064539641 184298964 /nfs/dbraw/zinc/29/89/64/184298964.db2.gz LKXILSFITASWCO-BGMRAPHESA-N -1 0 320.473 4.092 1 0 DIAFRM CCCCC[C@@H](O)[C@@H](O)C/C=C/CCCCCCCC(=O)[O-] ZINC000032789958 257129654 /nfs/dbraw/zinc/12/96/54/257129654.db2.gz CQSLTKIXAJTQGA-MXDRFRHJSA-N -1 0 314.466 4.050 1 0 DIAFRM CCc1ccc(NC(=O)[P@@](=O)([O-])OCc2ccccc2)cc1 ZINC000013441061 519089957 /nfs/dbraw/zinc/08/99/57/519089957.db2.gz WCQKHAKHXQEOSO-UHFFFAOYSA-N -1 0 319.297 4.183 1 0 DIAFRM C[C@@]1(C(=O)[O-])CCC[C@@]2(C)[C@H]3CC[C@@H]4C[C@]3(C[C@@H]4CO)CC[C@H]12 ZINC000031998554 560089448 /nfs/dbraw/zinc/08/94/48/560089448.db2.gz HHAMKMUMKLXDFQ-KSYFULEYSA-N -1 0 320.473 4.092 1 0 biogenic,in-vitro DIAFRM O=C([O-])[C@H](Cc1ccccc1)Oc1ccc(-c2cccs2)cc1 ZINC000013671700 581101632 /nfs/dbraw/zinc/10/16/32/581101632.db2.gz YKJSCTKQOKFGSG-KRWDZBQOSA-N -1 0 324.401 4.490 1 0 DIAFRM O=C([O-])c1cccc2c3c(n(Cc4ccc(F)cc4)c21)CCCC3 ZINC000040900655 581102115 /nfs/dbraw/zinc/10/21/15/581102115.db2.gz FJRLJSULFKJVAR-UHFFFAOYSA-N -1 0 323.367 4.406 1 0 DIAFRM O=C([O-])CCc1ccc(OCc2cccc(C(F)(F)F)c2)cc1 ZINC000071318345 190957236 /nfs/dbraw/zinc/95/72/36/190957236.db2.gz CRICRAIMRZEPOA-UHFFFAOYSA-N -1 0 324.298 4.302 1 0 DIAFRM O=C([O-])c1ccc2c(c1)nc(-c1ccncc1)n2C1CCCCC1 ZINC000003626275 181042128 /nfs/dbraw/zinc/04/21/28/181042128.db2.gz CVIRNAAUEWWASE-UHFFFAOYSA-N -1 0 321.380 4.302 1 0 DIAFRM CC(C)C1=CC2=CC[C@H]3[C@](C)(C(=O)[O-])CCC[C@@]3(C)[C@@H]2C[C@@H]1O ZINC000005104583 181203900 /nfs/dbraw/zinc/20/39/00/181203900.db2.gz DYNISIGUMYFVJW-FPPGBKCQSA-N -1 0 318.457 4.177 1 0 endogenous,in-man DIAFRM O=C([O-])c1cscc1C(=O)Nc1ccc(-c2ccccc2)cc1 ZINC000014960668 181978376 /nfs/dbraw/zinc/97/83/76/181978376.db2.gz JIOAMSRJXCEGNS-UHFFFAOYSA-N -1 0 323.373 4.366 1 0 DIAFRM Clc1ccccc1-c1n[n-]c(=NNc2ccccc2)s1 ZINC000026377985 182438298 /nfs/dbraw/zinc/43/82/98/182438298.db2.gz WJUFYYPNIZOXEV-UHFFFAOYSA-N -1 0 302.790 4.298 1 0 DIAFRM COc1ccc2c(c1)c(CC(=O)[O-])c(C)n2CC1CCCCC1 ZINC000028862819 182541500 /nfs/dbraw/zinc/54/15/00/182541500.db2.gz KIXAKHKXHGKUJE-UHFFFAOYSA-N -1 0 315.413 4.166 1 0 DIAFRM CC[C@@H](C)c1cccc2c3c([nH]c21)[C@@](CC)(CC(=O)[O-])OCC3 ZINC000039198775 183014769 /nfs/dbraw/zinc/01/47/69/183014769.db2.gz VQMWWLIQHCKLGJ-CWTRNNRKSA-N -1 0 315.413 4.334 1 0 DIAFRM CCCCc1cccc2c3c([nH]c21)[C@@](CC)(CC(=O)[O-])OCC3 ZINC000039198768 183014878 /nfs/dbraw/zinc/01/48/78/183014878.db2.gz JUBXGCDYBNCZEN-LJQANCHMSA-N -1 0 315.413 4.163 1 0 DIAFRM O=C([O-])[C@H](Cc1ccccc1)Oc1ccc(Cl)cc1Cl ZINC000040973184 183153640 /nfs/dbraw/zinc/15/36/40/183153640.db2.gz FCAHEMRHGVZFQZ-AWEZNQCLSA-N -1 0 311.164 4.068 1 0 DIAFRM Cc1[nH]nc(C(=O)[O-])c1CCc1cccc(-c2ccc(F)cc2)c1 ZINC000095553419 185379486 /nfs/dbraw/zinc/37/94/86/185379486.db2.gz ZXMRMVFQNCECMW-UHFFFAOYSA-N -1 0 324.355 4.008 1 0 DIAFRM CCc1[nH]nc(C(=O)[O-])c1Cc1cccc(-c2ccc(F)cc2)c1 ZINC000095555935 185379797 /nfs/dbraw/zinc/37/97/97/185379797.db2.gz LYYXUGVOOURUJJ-UHFFFAOYSA-N -1 0 324.355 4.067 1 0 DIAFRM Cn1ccc2c1c1c(cc2-c2ccc(C(=O)[O-])cc2)[C@@H]2CC[C@H]1O2 ZINC000072104287 191036657 /nfs/dbraw/zinc/03/66/57/191036657.db2.gz TXDSTIKVBMNSDZ-DLBZAZTESA-N -1 0 319.360 4.450 1 0 DIAFRM Cc1oc(CC(=O)[O-])cc1COc1ccc(-c2ccccc2)cc1 ZINC000140396488 186026642 /nfs/dbraw/zinc/02/66/42/186026642.db2.gz FHJBBZVBYBBOGN-UHFFFAOYSA-N -1 0 322.360 4.461 1 0 DIAFRM Cc1cc(C(=O)c2ccccc2)c([O-])c(C(=O)c2ccccc2)c1 ZINC000001602151 180877496 /nfs/dbraw/zinc/87/74/96/180877496.db2.gz PRRBLJKTEPAZOD-UHFFFAOYSA-N -1 0 316.356 4.163 1 0 DIAFRM CCC(CC)n1c2ccc(C(=O)[O-])cc2nc1-c1ccccn1 ZINC000003626295 181042329 /nfs/dbraw/zinc/04/23/29/181042329.db2.gz WSGJQQFNIJXHJR-UHFFFAOYSA-N -1 0 309.369 4.158 1 0 DIAFRM O=C([O-])[C@@H](Oc1ccc(Cl)cc1F)c1ccc(Cl)cc1 ZINC000073312852 191303978 /nfs/dbraw/zinc/30/39/78/191303978.db2.gz PSMGAHLRUIFDMM-ZDUSSCGKSA-N -1 0 315.127 4.337 1 0 DIAFRM O=C([O-])c1cc2ccc(-c3cccc4ccccc43)cc2n1O ZINC000073336996 191306721 /nfs/dbraw/zinc/30/67/21/191306721.db2.gz PSBMNKOWGAAPML-UHFFFAOYSA-N -1 0 303.317 4.397 1 0 DIAFRM O=C([O-])[C@@H]1CC(c2ccc(F)cc2)=Nc2ccc(F)cc2S1 ZINC000006535501 181351726 /nfs/dbraw/zinc/35/17/26/181351726.db2.gz JCIBLYGLPXNFQP-HNNXBMFYSA-N -1 0 319.332 4.035 1 0 DIAFRM COc1ccc(C2CCC(C(=O)[O-])CC2)cc1OC1CCCC1 ZINC000013778892 181895410 /nfs/dbraw/zinc/89/54/10/181895410.db2.gz MJBGIFXNMHAJLS-UHFFFAOYSA-N -1 0 318.413 4.375 1 0 DIAFRM Cc1ccc2c(nc(-c3ccc(F)cc3)c(O)c2C(=O)[O-])c1C ZINC000035086931 182752287 /nfs/dbraw/zinc/75/22/87/182752287.db2.gz SOPKKIOSDFWWAD-UHFFFAOYSA-N -1 0 311.312 4.062 1 0 DIAFRM CC[C@H](C)c1cccc2c3c([nH]c21)[C@@](CC)(CC(=O)[O-])OCC3 ZINC000039198776 183015109 /nfs/dbraw/zinc/01/51/09/183015109.db2.gz VQMWWLIQHCKLGJ-HXPMCKFVSA-N -1 0 315.413 4.334 1 0 DIAFRM Cc1ccccc1C([O-])=C1Cc2c(ccc3ccccc32)OC1=O ZINC000040394275 183060522 /nfs/dbraw/zinc/06/05/22/183060522.db2.gz MLTCEKIFYGLNDI-GOSISDBHSA-N -1 0 316.356 4.109 1 0 DIAFRM O=C([O-])CC[C@H](O)c1ccc(/C=C/c2cccc(Cl)c2)cc1 ZINC000040422216 183064692 /nfs/dbraw/zinc/06/46/92/183064692.db2.gz NQJDHLZLGIJYKR-BDUNBXCCSA-N -1 0 316.784 4.409 1 0 DIAFRM Cc1ccc(C([O-])=C2Cc3c(ccc4ccccc43)OC2=O)cc1 ZINC000040894262 183147306 /nfs/dbraw/zinc/14/73/06/183147306.db2.gz LQPBCBXYVVFHJR-GOSISDBHSA-N -1 0 316.356 4.109 1 0 DIAFRM O=C([O-])[C@@H](Cc1ccccc1)Oc1ccc(Cl)cc1Cl ZINC000040973186 183153671 /nfs/dbraw/zinc/15/36/71/183153671.db2.gz FCAHEMRHGVZFQZ-CQSZACIVSA-N -1 0 311.164 4.068 1 0 DIAFRM CC(C)(Sc1nc2ccc(C(F)(F)F)cc2s1)C(=O)[O-] ZINC000045285481 183494074 /nfs/dbraw/zinc/49/40/74/183494074.db2.gz XAVQDXQJEXACIF-UHFFFAOYSA-N -1 0 321.345 4.270 1 0 DIAFRM CCCCC/C=C/C[C@H](O)[C@@H](O)CCCCCCCC(=O)[O-] ZINC000013336179 574413159 /nfs/dbraw/zinc/41/31/59/574413159.db2.gz XEBKSQSGNGRGDW-RRUDCUFVSA-N -1 0 314.466 4.050 1 0 endogenous,in-man DIAFRM O=C([O-])c1sccc1NCc1ccc(Cl)c(Cl)c1 ZINC000073138959 191282220 /nfs/dbraw/zinc/28/22/20/191282220.db2.gz OIDVJIZMEHXBHC-UHFFFAOYSA-N -1 0 302.182 4.365 1 0 DIAFRM COc1cc(-c2cc(Cl)sc2Cl)ccc1C(=O)[O-] ZINC000073164730 191286785 /nfs/dbraw/zinc/28/67/85/191286785.db2.gz RFFWSDUYUULURU-UHFFFAOYSA-N -1 0 303.166 4.429 1 0 DIAFRM CCOc1ccc(C=C2C(=O)[N-]C(=O)N2Cc2ccccc2)cc1 ZINC000040424494 183065065 /nfs/dbraw/zinc/06/50/65/183065065.db2.gz FCWWXAGQMABXRA-SFQUDFHCSA-N -1 0 322.364 4.019 1 0 DIAFRM O=c1cccc2oc(-c3ccc(Cl)c(Cl)c3)cc([O-])c1-2 ZINC000040504551 183084739 /nfs/dbraw/zinc/08/47/39/183084739.db2.gz AFIWMCCXSCZCMP-UHFFFAOYSA-N -1 0 307.132 4.472 1 0 DIAFRM C[C@H](COc1ccccc1)OC(=S)[N-]c1ccc(F)cc1 ZINC000040895985 183147405 /nfs/dbraw/zinc/14/74/05/183147405.db2.gz FPEZFERRRZLDPQ-GFCCVEGCSA-N -1 0 305.374 4.007 1 0 DIAFRM CC(C)[C@@H]1CCC2=C(CC[C@H]3[C@](C)(C(=O)[O-])CCC[C@]23C)[C@H]1O ZINC000013303194 560214012 /nfs/dbraw/zinc/21/40/12/560214012.db2.gz SXGCIBIVJREBBY-OXFYLXMTSA-N -1 0 320.473 4.401 1 0 biogenic,in-vitro DIAFRM CC[C@@H](O)[C@H](O)CCCCCCCCCCCCCC(=O)[O-] ZINC000013336139 571697933 /nfs/dbraw/zinc/69/79/33/571697933.db2.gz LSFLNLHTOKKPHT-IAGOWNOFSA-N -1 0 316.482 4.274 1 0 endogenous,in-man DIAFRM CN(C)c1ccc(-c2cc3cc(/C=C/C(=O)[O-])ccc3o2)cc1 ZINC000096934923 185392634 /nfs/dbraw/zinc/39/26/34/185392634.db2.gz JXSALGZSTDCIJR-ONNFQVAWSA-N -1 0 307.349 4.264 1 0 DIAFRM COc1cc(/C=C/C(=O)[O-])cc2cc(-c3ccccc3F)oc21 ZINC000096934926 185392737 /nfs/dbraw/zinc/39/27/37/185392737.db2.gz YFDOUZYNRHJSNE-VOTSOKGWSA-N -1 0 312.296 4.345 1 0 DIAFRM O=C([O-])c1nn(Cc2ccc(Cl)cc2)c2ccc(Cl)cc21 ZINC000169339509 197743668 /nfs/dbraw/zinc/74/36/68/197743668.db2.gz JLBZZQZPUSAOTE-UHFFFAOYSA-N -1 0 321.163 4.090 1 0 DIAFRM C[C@]1(O)C[C@]23C[C@H]1CC[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)[O-])[C@H]1CC3 ZINC000071296572 190954146 /nfs/dbraw/zinc/95/41/46/190954146.db2.gz XJSSRXITQUJZLO-INIPNLRTSA-N -1 0 320.473 4.235 1 0 DIAFRM CC(C)C1=CC2=CC[C@H]3[C@](C)(C(=O)[O-])CCC[C@]3(C)[C@@H]2C[C@@H]1O ZINC000005104581 181203940 /nfs/dbraw/zinc/20/39/40/181203940.db2.gz DYNISIGUMYFVJW-JEIKXUOUSA-N -1 0 318.457 4.177 1 0 endogenous,in-man DIAFRM CC[C@H](O)[C@H](O)CCCCCCCCCCCCCC(=O)[O-] ZINC000013336137 181845350 /nfs/dbraw/zinc/84/53/50/181845350.db2.gz LSFLNLHTOKKPHT-DLBZAZTESA-N -1 0 316.482 4.274 1 0 endogenous,in-man DIAFRM O=C([O-])c1ccc(-c2nn(Cc3ccccc3)c3ccccc32)o1 ZINC000013864640 181908171 /nfs/dbraw/zinc/90/81/71/181908171.db2.gz ZSMDXWFFIQRLLR-UHFFFAOYSA-N -1 0 318.332 4.043 1 0 DIAFRM CCOc1cccc2c(O)c(-c3occ(C)c3C(=O)[O-])ccc12 ZINC000040828475 183138509 /nfs/dbraw/zinc/13/85/09/183138509.db2.gz JPMPOZUEQZTRNU-UHFFFAOYSA-N -1 0 312.321 4.211 1 0 DIAFRM C[C@@H](COc1ccccc1)OC(=S)[N-]c1ccc(F)cc1 ZINC000040895982 183147312 /nfs/dbraw/zinc/14/73/12/183147312.db2.gz FPEZFERRRZLDPQ-LBPRGKRZSA-N -1 0 305.374 4.007 1 0 DIAFRM CC[C@H](O)[C@@H](O)CCCCCCCCCCCCCC(=O)[O-] ZINC000013336140 571697927 /nfs/dbraw/zinc/69/79/27/571697927.db2.gz LSFLNLHTOKKPHT-IRXDYDNUSA-N -1 0 316.482 4.274 1 0 endogenous,in-man DIAFRM CC(=O)n1c2ccc(Cl)cc2c2ccc([C@@H](C)C(=O)[O-])cc21 ZINC000095554555 185379567 /nfs/dbraw/zinc/37/95/67/185379567.db2.gz OJEYIHJXNKAUTC-SECBINFHSA-N -1 0 315.756 4.296 1 0 DIAFRM COc1ccc(CCCCc2c([O-])c3ccccc3oc2=O)cc1 ZINC000095613681 185382709 /nfs/dbraw/zinc/38/27/09/185382709.db2.gz AKDDVCBDMAAMSJ-UHFFFAOYSA-N -1 0 324.376 4.073 1 0 DIAFRM O=C([O-])c1ccc2c(c1)nc(-c1ccc[nH]1)n2C1CCCCC1 ZINC000003626273 181042355 /nfs/dbraw/zinc/04/23/55/181042355.db2.gz DBWRASORCAABEO-UHFFFAOYSA-N -1 0 309.369 4.235 1 0 DIAFRM CCOc1cc(OCC)cc(-c2ccc([C@@H](C)C(=O)[O-])cc2)c1 ZINC000011686345 181698927 /nfs/dbraw/zinc/69/89/27/181698927.db2.gz PVMHBPAKBFFGLR-CYBMUJFWSA-N -1 0 314.381 4.339 1 0 DIAFRM O=C([O-])c1cc(Cc2ccccc2)cc(-c2ccccc2)c1O ZINC000028650433 182533146 /nfs/dbraw/zinc/53/31/46/182533146.db2.gz FVGVNKPLZTZSQE-UHFFFAOYSA-N -1 0 304.345 4.348 1 0 DIAFRM CCC[C@@]1(CC(=O)[O-])CCCc2c1[nH]c1cc(F)cc(F)c12 ZINC000040556742 183102540 /nfs/dbraw/zinc/10/25/40/183102540.db2.gz AFDTUDKFSMWIAU-KRWDZBQOSA-N -1 0 307.340 4.295 1 0 DIAFRM O=C([O-])c1ccc(Cl)cc1NC(=O)c1ccc(C2CC2)cc1 ZINC000066136550 184391980 /nfs/dbraw/zinc/39/19/80/184391980.db2.gz KGXHYJOGKJPEBO-UHFFFAOYSA-N -1 0 315.756 4.168 1 0 DIAFRM O=C([O-])c1ccc(Cl)cc1NC(=O)c1coc2ccccc12 ZINC000066157594 184393730 /nfs/dbraw/zinc/39/37/30/184393730.db2.gz CLAFJHNZUIWIOO-UHFFFAOYSA-N -1 0 315.712 4.037 1 0 DIAFRM CC(C)(C)c1cc(-c2nc(=S)o[n-]2)cc(C(C)(C)C)c1O ZINC000013727669 581094995 /nfs/dbraw/zinc/09/49/95/581094995.db2.gz SAQAIDZOALKIMJ-UHFFFAOYSA-N -1 0 306.431 4.326 1 0 DIAFRM C[C@@]1(C(=O)[O-])CCC[C@@]2(C)[C@@H]3CC[C@@H]4C[C@]3(C[C@@H]4CO)CC[C@H]12 ZINC000031998549 290933670 /nfs/dbraw/zinc/93/36/70/290933670.db2.gz HHAMKMUMKLXDFQ-GVUXFJDWSA-N -1 0 320.473 4.092 1 0 biogenic,in-vitro DIAFRM Cc1ccc([C@@H](C)OC(=O)[C@]2(C)CC[C@H](C(=O)[O-])C2(C)C)cc1 ZINC000004626700 181130484 /nfs/dbraw/zinc/13/04/84/181130484.db2.gz KRWZVKRKTWCYPR-MUKKUYKPSA-N -1 0 318.413 4.126 1 0 in-man DIAFRM COc1ccc(-c2cc(C(=O)[O-])c3ccc4[nH]ccc4c3n2)cc1 ZINC000096285996 193609982 /nfs/dbraw/zinc/60/99/82/193609982.db2.gz DTDQPNDIFVDLDG-UHFFFAOYSA-N -1 0 318.332 4.090 1 0 DIAFRM O=c1oc2ccccc2c([O-])c1CCCSc1ccccc1 ZINC000013738188 181886877 /nfs/dbraw/zinc/88/68/77/181886877.db2.gz ONACQMPFVRKDHO-UHFFFAOYSA-N -1 0 312.390 4.224 1 0 DIAFRM CC(C)c1cc2c(cc1Cl)C=C(C(=O)[O-])[C@H](C(F)(F)F)O2 ZINC000038927818 183013022 /nfs/dbraw/zinc/01/30/22/183013022.db2.gz YLFNWMQTBJLEDF-GFCCVEGCSA-N -1 0 320.694 4.255 1 0 DIAFRM CC[C@@]1(CC(=O)[O-])OCCc2c3cccc(CC(C)C)c3[nH]c21 ZINC000039198777 183014768 /nfs/dbraw/zinc/01/47/68/183014768.db2.gz DSMFVJNGOUUTCB-IBGZPJMESA-N -1 0 315.413 4.019 1 0 DIAFRM O=C([O-])c1cnc2sccc2c1Nc1ccc(Cl)cc1 ZINC000040846304 183141466 /nfs/dbraw/zinc/14/14/66/183141466.db2.gz NYFPPPKWNPZWHV-UHFFFAOYSA-N -1 0 304.758 4.392 1 0 DIAFRM COc1cc(-c2ccc3cc(C(=O)[O-])ccc3c2C)ccc1O ZINC000040873203 183145256 /nfs/dbraw/zinc/14/52/56/183145256.db2.gz BDQKJGDIOAYFRZ-UHFFFAOYSA-N -1 0 308.333 4.228 1 0 DIAFRM O=C([O-])c1cc2sccc2c(Nc2ccc(Cl)cc2)n1 ZINC000066099893 184389142 /nfs/dbraw/zinc/38/91/42/184389142.db2.gz RPDRNOUSCPXNPC-UHFFFAOYSA-N -1 0 304.758 4.392 1 0 DIAFRM C[C@]12CCC[C@](C)(C(=O)[O-])[C@@H]1CC[C@@]13C=C(CO)[C@@H](C1)CC[C@H]32 ZINC000100780639 571833746 /nfs/dbraw/zinc/83/37/46/571833746.db2.gz XEQHVCXFKPCQNM-KOSZUTRVSA-N -1 0 318.457 4.013 1 0 endogenous,in-man DIAFRM O=C([O-])c1ccc(-c2c(-c3ccccc3)nc3ccccn32)cc1 ZINC000095577139 185380639 /nfs/dbraw/zinc/38/06/39/185380639.db2.gz YYJDHWVCWHQOIU-UHFFFAOYSA-N -1 0 314.344 4.367 1 0 DIAFRM C[C@H](CC(=O)[O-])CC(=O)c1ccc2c(c1)-c1ccccc1CC2 ZINC000169321014 197740740 /nfs/dbraw/zinc/74/07/40/197740740.db2.gz JRLIQKXFWMIXKO-ZDUSSCGKSA-N -1 0 308.377 4.136 1 0 DIAFRM COc1ccc(C(=O)[O-])c(Nc2cccc(C(F)(F)F)c2)c1 ZINC000084729362 192462128 /nfs/dbraw/zinc/46/21/28/192462128.db2.gz SYOGBWKYDIRMQJ-UHFFFAOYSA-N -1 0 311.259 4.156 1 0 DIAFRM CC[C@@H](C)c1cccc2c3c([nH]c21)[C@](CC)(CC(=O)[O-])OCC3 ZINC000039198773 183014681 /nfs/dbraw/zinc/01/46/81/183014681.db2.gz VQMWWLIQHCKLGJ-BLVKFPJESA-N -1 0 315.413 4.334 1 0 DIAFRM CCC[C@@]1(CC(=O)[O-])OCCc2c3ccc(Cl)c(C)c3[nH]c21 ZINC000039198802 183014803 /nfs/dbraw/zinc/01/48/03/183014803.db2.gz QVMYBKQBXPNOJN-KRWDZBQOSA-N -1 0 321.804 4.173 1 0 DIAFRM Cc1ccc([N-]C(=S)O[C@H](C)COc2ccccc2)cc1 ZINC000040401274 183061336 /nfs/dbraw/zinc/06/13/36/183061336.db2.gz HAMMCJWGHKJVAS-CQSZACIVSA-N -1 0 301.411 4.176 1 0 DIAFRM COc1ccc(/C=C2\C=C(CC(=O)[O-])c3cc(F)ccc32)cc1 ZINC000040848390 183140960 /nfs/dbraw/zinc/14/09/60/183140960.db2.gz GKMAPNIKFMYEQG-MDWZMJQESA-N -1 0 310.324 4.247 1 0 DIAFRM CCCc1cc(O)c(Oc2ccc(C(=O)[O-])cc2Cl)c(O)c1 ZINC000064564738 184300379 /nfs/dbraw/zinc/30/03/79/184300379.db2.gz ROSDUOFIFVJADD-UHFFFAOYSA-N -1 0 322.744 4.194 1 0 DIAFRM C[C@@H]1CC[C@@H]2CC3=C(C(=O)[O-])[C@@H](O)C[C@@]31[C@]2(C)C1CCCCC1 ZINC000085549146 560071990 /nfs/dbraw/zinc/07/19/90/560071990.db2.gz DVGGLXJMFIJWOR-GDOLHHRKSA-N -1 0 318.457 4.155 1 0 biogenic,in-vitro DIAFRM COc1cccc(-c2cc3cc(/C=C/C(=O)[O-])cc(OC)c3o2)c1 ZINC000096934933 185392636 /nfs/dbraw/zinc/39/26/36/185392636.db2.gz PWAIHJJGCTZFJV-VOTSOKGWSA-N -1 0 324.332 4.215 1 0 DIAFRM C[C@]1(C(=O)[O-])CCC[C@@]2(C)[C@H]3CC[C@H]4C[C@@]3(C=C4CO)CC[C@@H]12 ZINC000071745107 191019888 /nfs/dbraw/zinc/01/98/88/191019888.db2.gz XEQHVCXFKPCQNM-UYGWLRSGSA-N -1 0 318.457 4.013 1 0 in-man DIAFRM O=c1cc(-c2ccccc2)oc2c(-c3ccoc3)c([O-])cc(O)c12 ZINC000072118047 191039102 /nfs/dbraw/zinc/03/91/02/191039102.db2.gz NHXWORJHSXSXFU-UHFFFAOYSA-N -1 0 320.300 4.131 1 0 DIAFRM CC(C)=CCc1cc(CCC(=O)[O-])cc(CC=C(C)C)c1O ZINC000033830616 290929807 /nfs/dbraw/zinc/92/98/07/290929807.db2.gz KRXZPYDOSGHFEM-UHFFFAOYSA-N -1 0 302.414 4.427 1 0 biogenic,in-vitro DIAFRM O=C([O-])CSc1nc2ccc(/C=C/c3ccccc3)cc2o1 ZINC000000390631 180774992 /nfs/dbraw/zinc/77/49/92/180774992.db2.gz RDLBWMUPKILCGJ-VOTSOKGWSA-N -1 0 311.362 4.175 1 0 DIAFRM O=C([O-])c1cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2n1O ZINC000073141001 191282757 /nfs/dbraw/zinc/28/27/57/191282757.db2.gz AGAPSTOEFWRRAQ-UHFFFAOYSA-N -1 0 321.254 4.263 1 0 DIAFRM Cc1nc(-c2ccccc2C)n2c1c(C)nc1c([O-])cc(F)cc12 ZINC000073169347 191287555 /nfs/dbraw/zinc/28/75/55/191287555.db2.gz CUCTWVMJSNSTKF-UHFFFAOYSA-N -1 0 321.355 4.319 1 0 DIAFRM C[C@@]1(O)C[C@]23C[C@H]1CC[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)[O-])[C@@H]1CC3 ZINC000017175137 182078390 /nfs/dbraw/zinc/07/83/90/182078390.db2.gz XJSSRXITQUJZLO-LYLVYEMDSA-N -1 0 320.473 4.235 1 0 DIAFRM O=C([O-])c1cc(-c2ccccc2)cc(Cc2ccccc2)c1O ZINC000028650429 182533320 /nfs/dbraw/zinc/53/33/20/182533320.db2.gz LLLGIZDJXDHKED-UHFFFAOYSA-N -1 0 304.345 4.348 1 0 DIAFRM CC(C)Cc1cn(-c2nc(C(=O)[O-])co2)c2cc(Cl)ccc12 ZINC000029045157 182549813 /nfs/dbraw/zinc/54/98/13/182549813.db2.gz YQKNCYBVNLINRH-UHFFFAOYSA-N -1 0 318.760 4.169 1 0 DIAFRM O=c1cc(-c2ccc(Cl)c(Cl)c2)oc2cc([O-])ccc12 ZINC000038539017 183001795 /nfs/dbraw/zinc/00/17/95/183001795.db2.gz MQRMQILQOBEOBP-UHFFFAOYSA-N -1 0 307.132 4.472 1 0 DIAFRM O=C([O-])COc1ccc(-c2nc3c(ccc4ccccc34)o2)cc1 ZINC000040828778 183138063 /nfs/dbraw/zinc/13/80/63/183138063.db2.gz YFEPVXUXUQLBNE-UHFFFAOYSA-N -1 0 319.316 4.111 1 0 DIAFRM CCC[C@]1(CC(=O)[O-])CCCc2c1[nH]c1c2c(F)ccc1F ZINC000040763992 183130261 /nfs/dbraw/zinc/13/02/61/183130261.db2.gz VWOOLXAZTSAODE-QGZVFWFLSA-N -1 0 307.340 4.295 1 0 DIAFRM O=C([O-])c1cccc2c3c(n(Cc4cccc(F)c4)c21)CCCC3 ZINC000034093198 581102084 /nfs/dbraw/zinc/10/20/84/581102084.db2.gz HTOJSCADJWGFKM-UHFFFAOYSA-N -1 0 323.367 4.406 1 0 DIAFRM COc1ccc(Sc2c(C(=O)[O-])[nH]c3cccc(C)c32)cc1 ZINC000095582113 185381391 /nfs/dbraw/zinc/38/13/91/185381391.db2.gz UISFTPSEQULWOB-UHFFFAOYSA-N -1 0 313.378 4.334 1 0 DIAFRM COc1cc(/C=C/C(=O)[O-])cc2cc(-c3cccc(F)c3)oc21 ZINC000096934927 185392791 /nfs/dbraw/zinc/39/27/91/185392791.db2.gz CWCWTQDFZKRUNE-AATRIKPKSA-N -1 0 312.296 4.345 1 0 DIAFRM CC(C)=Cc1c([O-])cc2oc(-c3ccccc3)cc(=O)c2c1O ZINC000072181378 191072064 /nfs/dbraw/zinc/07/20/64/191072064.db2.gz CLIHYJNFNZIHLT-UHFFFAOYSA-N -1 0 308.333 4.294 1 0 DIAFRM O=C([O-])CC1(c2ccc(F)cc2)[C@@H]2CC3C[C@H]1CC(F)(C3)C2 ZINC000072318594 191121256 /nfs/dbraw/zinc/12/12/56/191121256.db2.gz OBFCPAXGZCEUPX-BSYPHEGFSA-N -1 0 306.352 4.086 1 0 DIAFRM O=C([O-])c1cc2cc(-c3ccc(C(F)(F)F)cc3)ccc2n1O ZINC000073129381 191281478 /nfs/dbraw/zinc/28/14/78/191281478.db2.gz XEHOTDIYIPMBKM-UHFFFAOYSA-N -1 0 321.254 4.263 1 0 DIAFRM CC[C@H](c1ccccc1)c1c([O-])c2ccc(OC)cc2oc1=O ZINC000003871011 181050981 /nfs/dbraw/zinc/05/09/81/181050981.db2.gz IFVIFLXEXLEDAV-CQSZACIVSA-N -1 0 310.349 4.049 1 0 DIAFRM Cc1ccc([C@@H](C)OC(=O)[C@@]2(C)CC[C@H](C(=O)[O-])C2(C)C)cc1 ZINC000005781627 181283712 /nfs/dbraw/zinc/28/37/12/181283712.db2.gz KRWZVKRKTWCYPR-ZXYWRSMDSA-N -1 0 318.413 4.126 1 0 in-man DIAFRM O=C([O-])c1cc(-c2ccccc2OCc2ccccc2)ccc1O ZINC000016946006 182065251 /nfs/dbraw/zinc/06/52/51/182065251.db2.gz GOKGJKVRIQHECI-UHFFFAOYSA-N -1 0 320.344 4.336 1 0 DIAFRM O=C([O-])Cc1c(O)cccc1Nc1c(Cl)cccc1Cl ZINC000026394913 182440121 /nfs/dbraw/zinc/44/01/21/182440121.db2.gz MGMUNWNSLZVQHU-UHFFFAOYSA-N -1 0 312.152 4.070 1 0 DIAFRM CC[C@H](C)c1cccc2c3c([nH]c21)[C@](CC)(CC(=O)[O-])OCC3 ZINC000039198774 183014854 /nfs/dbraw/zinc/01/48/54/183014854.db2.gz VQMWWLIQHCKLGJ-BUXKBTBVSA-N -1 0 315.413 4.334 1 0 DIAFRM CCCCc1cccc2c3c([nH]c21)[C@](CC)(CC(=O)[O-])OCC3 ZINC000039198767 183015099 /nfs/dbraw/zinc/01/50/99/183015099.db2.gz JUBXGCDYBNCZEN-IBGZPJMESA-N -1 0 315.413 4.163 1 0 DIAFRM Cc1ccc2c([O-])c(C(=O)Nc3ccc(Cl)cc3)ccc2n1 ZINC000040395216 183061090 /nfs/dbraw/zinc/06/10/90/183061090.db2.gz ORBNGRRXBIHWPC-UHFFFAOYSA-N -1 0 312.756 4.155 1 0 DIAFRM O=C([O-])CC[C@@H](O)c1ccc(/C=C/c2cccc(Cl)c2)cc1 ZINC000040422214 183064701 /nfs/dbraw/zinc/06/47/01/183064701.db2.gz NQJDHLZLGIJYKR-LAQIPUCWSA-N -1 0 316.784 4.409 1 0 DIAFRM C[C@@]1(O)C[C@]23C[C@H]1CC[C@@H]2[C@]1(C)CCC[C@@](C)(C(=O)[O-])[C@H]1CC3 ZINC000040564514 183103209 /nfs/dbraw/zinc/10/32/09/183103209.db2.gz XJSSRXITQUJZLO-HSZRPRSMSA-N -1 0 320.473 4.235 1 0 DIAFRM Cc1cccc(C([O-])=C2Cc3c(ccc4ccccc43)OC2=O)c1 ZINC000040894256 183147149 /nfs/dbraw/zinc/14/71/49/183147149.db2.gz ZYXXPURCJPIWRX-GOSISDBHSA-N -1 0 316.356 4.109 1 0 DIAFRM CCCc1ccc(C(=O)Nc2cc(Cl)ccc2C(=O)[O-])cc1 ZINC000066129376 184391198 /nfs/dbraw/zinc/39/11/98/184391198.db2.gz IWSYFSQPDSQYRH-UHFFFAOYSA-N -1 0 317.772 4.243 1 0 DIAFRM CC[C@@H](O)[C@@H](O)CCCCCCCCCCCCCC(=O)[O-] ZINC000013336142 571697810 /nfs/dbraw/zinc/69/78/10/571697810.db2.gz LSFLNLHTOKKPHT-SJORKVTESA-N -1 0 316.482 4.274 1 0 endogenous,in-man DIAFRM CCCCC/C=C/C[C@@H](O)[C@@H](O)CCCCCCCC(=O)[O-] ZINC000013336180 574413156 /nfs/dbraw/zinc/41/31/56/574413156.db2.gz XEBKSQSGNGRGDW-CFMJQPPZSA-N -1 0 314.466 4.050 1 0 endogenous,in-man DIAFRM CCCc1cc(C(=O)CC)cc(CCC)c1OC(C)(C)C(=O)[O-] ZINC000012358572 581094983 /nfs/dbraw/zinc/09/49/83/581094983.db2.gz AMJNHPNJKQXGKK-UHFFFAOYSA-N -1 0 320.429 4.426 1 0 DIAFRM S=c1[n-]nc(-c2cccnc2SCc2ccccc2)o1 ZINC000095588311 185382046 /nfs/dbraw/zinc/38/20/46/185382046.db2.gz QUOAXMSEIMLNMO-UHFFFAOYSA-N -1 0 301.396 4.086 1 0 DIAFRM CC(C)=CC1=C2OC(c3ccccc3)C(=O)C(O)=C2C([O-])=CC1=O ZINC000072178656 191070814 /nfs/dbraw/zinc/07/08/14/191070814.db2.gz BPOJSNXUFBIPAI-UHFFFAOYSA-N -1 0 324.332 4.000 1 0 DIAFRM CCO[C@H](CC(=O)[O-])c1ccc(OCc2ccc(C)cc2)cc1 ZINC000146694618 186038452 /nfs/dbraw/zinc/03/84/52/186038452.db2.gz ABIQGAQPWFFGHU-GOSISDBHSA-N -1 0 314.381 4.126 1 0 DIAFRM O=C([O-])c1cc2ccc(-c3ccc4ccccc4c3)cc2n1O ZINC000073141007 191282644 /nfs/dbraw/zinc/28/26/44/191282644.db2.gz ROZRSECOCQXQFF-UHFFFAOYSA-N -1 0 303.317 4.397 1 0 DIAFRM Cc1c(Sc2ccccc2)c2cc(C)ccc2n1CC(=O)[O-] ZINC000073196274 191289877 /nfs/dbraw/zinc/28/98/77/191289877.db2.gz PDLCIHCFWCWZDA-UHFFFAOYSA-N -1 0 311.406 4.494 1 0 DIAFRM CC1(C)C=Cc2cc(CNc3ccc(C(=O)[O-])cc3)ccc2O1 ZINC000073224158 191296176 /nfs/dbraw/zinc/29/61/76/191296176.db2.gz GKWBQEXMINZSON-UHFFFAOYSA-N -1 0 309.365 4.181 1 0 DIAFRM O=C([O-])[C@H](Oc1ccc(Cl)cc1F)c1ccc(Cl)cc1 ZINC000073312855 191304274 /nfs/dbraw/zinc/30/42/74/191304274.db2.gz PSMGAHLRUIFDMM-CYBMUJFWSA-N -1 0 315.127 4.337 1 0 DIAFRM O=c1[nH]c2sc(Cl)c(C3CC3)c2c([O-])c1-c1ccccc1 ZINC000013680024 181878404 /nfs/dbraw/zinc/87/84/04/181878404.db2.gz GWOAMMJLPKMFEG-UHFFFAOYSA-N -1 0 317.797 4.493 1 0 DIAFRM O=C([O-])c1ccc(C(=O)Nc2ccc3c(c2)C2CCC3CC2)cc1 ZINC000026281138 182435614 /nfs/dbraw/zinc/43/56/14/182435614.db2.gz OZEYVEZZMCBLJU-UHFFFAOYSA-N -1 0 321.376 4.392 1 0 DIAFRM CCCc1cccc2c3c([nH]c21)[C@@](CCC)(CC(=O)[O-])OCC3 ZINC000039198761 183014875 /nfs/dbraw/zinc/01/48/75/183014875.db2.gz IEGVMOGSECALFX-LJQANCHMSA-N -1 0 315.413 4.163 1 0 DIAFRM CCC[C@@]1(CC(=O)[O-])CCCc2c3ccc(F)c(F)c3[nH]c21 ZINC000040556747 183102568 /nfs/dbraw/zinc/10/25/68/183102568.db2.gz XJEROIBNFSTXHC-KRWDZBQOSA-N -1 0 307.340 4.295 1 0 DIAFRM O=C([O-])c1cc(/C=C/c2ccccc2)cc(Br)c1O ZINC000040835053 183140404 /nfs/dbraw/zinc/14/04/04/183140404.db2.gz BDZVGZBNKUIMGL-VOTSOKGWSA-N -1 0 319.154 4.023 1 0 DIAFRM CCCc1ccc(C[C@H](Oc2ccc(Cl)cc2)C(=O)[O-])cc1 ZINC000040891805 183146211 /nfs/dbraw/zinc/14/62/11/183146211.db2.gz HAUBEXHZEHBRGI-KRWDZBQOSA-N -1 0 318.800 4.367 1 0 DIAFRM Cc1ccc(C([O-])=C2Cc3c(ccc4ccccc43)OC2=O)cc1 ZINC000040894259 183147051 /nfs/dbraw/zinc/14/70/51/183147051.db2.gz LQPBCBXYVVFHJR-SFHVURJKSA-N -1 0 316.356 4.109 1 0 DIAFRM CC1=C[C@]23C[C@H]1CC[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)[O-])[C@H]1C[C@H]3O ZINC000040873166 183144985 /nfs/dbraw/zinc/14/49/85/183144985.db2.gz UELMXLMCUGPDGU-SZBWWIKHSA-N -1 0 318.457 4.011 1 0 DIAFRM COc1ccc(Nc2ccc(OC)c3ccccc23)cc1C(=O)[O-] ZINC000060326564 184146214 /nfs/dbraw/zinc/14/62/14/184146214.db2.gz CTONXBHUEJMNPM-UHFFFAOYSA-N -1 0 323.348 4.299 1 0 DIAFRM CO[C@H](C)c1ccc(-c2cc(Cl)c(O)c(C(=O)[O-])c2)cc1 ZINC000064454301 184297474 /nfs/dbraw/zinc/29/74/74/184297474.db2.gz AHDGHYOEEDRIDO-SECBINFHSA-N -1 0 306.745 4.118 1 0 DIAFRM C[C@@]1(O)C[C@]23C[C@H]1CC=C2[C@]1(C)CCC[C@@](C)(C(=O)[O-])[C@H]1CC3 ZINC000523042435 560029102 /nfs/dbraw/zinc/02/91/02/560029102.db2.gz TVQUTWKTAGAOMA-MNKYNPLUSA-N -1 0 318.457 4.155 1 0 biogenic DIAFRM Cc1ccc2c(c1)[nH]c(C(=O)[O-])c2Sc1cccc(F)c1 ZINC000095581265 185381074 /nfs/dbraw/zinc/38/10/74/185381074.db2.gz UWKFVIQQVZBBBD-UHFFFAOYSA-N -1 0 301.342 4.465 1 0 DIAFRM COc1cc(/C=C/C(=O)[O-])cc2cc(-c3ccc(F)cc3)oc21 ZINC000096934928 185392642 /nfs/dbraw/zinc/39/26/42/185392642.db2.gz NKPMBDVNYNHGSQ-FARCUNLSSA-N -1 0 312.296 4.345 1 0 DIAFRM O=C([O-])c1ccc(SCc2cccc(C(F)(F)F)c2)cn1 ZINC000169337700 197743834 /nfs/dbraw/zinc/74/38/34/197743834.db2.gz YLESRXYJLDVXBC-UHFFFAOYSA-N -1 0 313.300 4.091 1 0 DIAFRM O=C([O-])c1cc2cc(Cl)ccc2n1Cc1ccccc1F ZINC000072179715 191072177 /nfs/dbraw/zinc/07/21/77/191072177.db2.gz VLRUWGMTGPYFNI-UHFFFAOYSA-N -1 0 303.720 4.180 1 0 DIAFRM C[C@]1(CC(=O)[O-])OCCc2c1oc1c2c(Cl)ccc1Cl ZINC000028563809 182528514 /nfs/dbraw/zinc/52/85/14/182528514.db2.gz QRJGLGSVEKFLBA-CQSZACIVSA-N -1 0 315.152 4.002 1 0 DIAFRM Cc1cnc2c(c1)c1cc(C(=O)[O-])nc(C3CCCCC3)c1n2C ZINC000028867939 182542508 /nfs/dbraw/zinc/54/25/08/182542508.db2.gz MNDAMYBNCYRDBI-UHFFFAOYSA-N -1 0 323.396 4.176 1 0 DIAFRM O=C([O-])c1cccc2c3c(n(Cc4ccccc4F)c21)CCCC3 ZINC000038820490 183010295 /nfs/dbraw/zinc/01/02/95/183010295.db2.gz XFJMZENSMWGFKL-UHFFFAOYSA-N -1 0 323.367 4.406 1 0 DIAFRM CC[C@]1(CC(=O)[O-])OCCc2c3cccc(C(C)(C)C)c3[nH]c21 ZINC000039198772 183014723 /nfs/dbraw/zinc/01/47/23/183014723.db2.gz KVCSPDRZMWGUQC-LJQANCHMSA-N -1 0 315.413 4.118 1 0 DIAFRM CCC[C@]1(CC(=O)[O-])CCCc2c3ccc(F)c(F)c3[nH]c21 ZINC000040556746 183102607 /nfs/dbraw/zinc/10/26/07/183102607.db2.gz XJEROIBNFSTXHC-QGZVFWFLSA-N -1 0 307.340 4.295 1 0 DIAFRM Cc1cc(Cl)cc(C)c1O[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000045495226 183511849 /nfs/dbraw/zinc/51/18/49/183511849.db2.gz QGKPNDKHJAFADV-HNNXBMFYSA-N -1 0 304.773 4.032 1 0 DIAFRM C[C@@]1(C(=O)[O-])CCC[C@@]2(C)[C@H]1CC[C@@]13C=C(CO)[C@@H](C1)CC[C@H]32 ZINC000100780644 571833726 /nfs/dbraw/zinc/83/37/26/571833726.db2.gz XEQHVCXFKPCQNM-GKBWTKQCSA-N -1 0 318.457 4.013 1 0 endogenous,in-man DIAFRM C[C@]1(C(=O)[O-])CCC[C@]2(C)[C@H]1CC[C@@]13C=C(CO)[C@@H](C1)CC[C@H]32 ZINC000100780637 571833743 /nfs/dbraw/zinc/83/37/43/571833743.db2.gz XEQHVCXFKPCQNM-OGTXFPKISA-N -1 0 318.457 4.013 1 0 endogenous,in-man DIAFRM CCCCC/C=C/C[C@H](O)[C@H](O)CCCCCCCC(=O)[O-] ZINC000013336176 574413123 /nfs/dbraw/zinc/41/31/23/574413123.db2.gz XEBKSQSGNGRGDW-NGXUEJOTSA-N -1 0 314.466 4.050 1 0 endogenous,in-man DIAFRM COc1c(C)c(C)c(OSC)cc1C/C=C(\C)CCC(=O)[O-] ZINC000027423187 190655129 /nfs/dbraw/zinc/65/51/29/190655129.db2.gz KFOVGMITSKHDSW-IZZDOVSWSA-N -1 0 324.442 4.322 1 0 DIAFRM Cn1ccc2c1c1c(cc2-c2ccc(C(=O)[O-])cc2)[C@H]2CC[C@@H]1O2 ZINC000072104286 191037204 /nfs/dbraw/zinc/03/72/04/191037204.db2.gz TXDSTIKVBMNSDZ-SJORKVTESA-N -1 0 319.360 4.450 1 0 DIAFRM CCO[C@@H](CC(=O)[O-])c1ccc(OCc2ccc(C)cc2)cc1 ZINC000146657794 186038557 /nfs/dbraw/zinc/03/85/57/186038557.db2.gz ABIQGAQPWFFGHU-SFHVURJKSA-N -1 0 314.381 4.126 1 0 DIAFRM O=C([O-])COc1ccc(C(F)(F)F)cc1C1CCCCC1 ZINC000013986064 181915755 /nfs/dbraw/zinc/91/57/55/181915755.db2.gz VMOIZOKNWWJLCU-UHFFFAOYSA-N -1 0 302.292 4.217 1 0 DIAFRM C[C@H](C(=O)[O-])c1nc(-c2ccc(Cl)cc2)oc1-c1ccco1 ZINC000028223179 182512559 /nfs/dbraw/zinc/51/25/59/182512559.db2.gz ROFMOVBDYDLIEV-VIFPVBQESA-N -1 0 317.728 4.443 1 0 DIAFRM C[C@@]1(C(=O)[O-])CCC[C@@]2(C)[C@@H]3CC[C@@H]4C[C@]3(C[C@H]4CO)CC[C@H]12 ZINC000038983557 183013637 /nfs/dbraw/zinc/01/36/37/183013637.db2.gz HHAMKMUMKLXDFQ-IHAQYFQTSA-N -1 0 320.473 4.092 1 0 biogenic,in-vitro DIAFRM CC[C@]1(CC(=O)[O-])OCCc2c3cccc(CC(C)C)c3[nH]c21 ZINC000039198778 183014850 /nfs/dbraw/zinc/01/48/50/183014850.db2.gz DSMFVJNGOUUTCB-LJQANCHMSA-N -1 0 315.413 4.019 1 0 DIAFRM CCO[P@](=O)([O-])N(c1ccc(SC)c(C)c1)C(C)C ZINC000040835323 183139999 /nfs/dbraw/zinc/13/99/99/183139999.db2.gz PIYZYPUXWGSMDP-UHFFFAOYSA-N -1 0 303.364 4.069 1 0 DIAFRM O=C([O-])c1cc(-c2cccc(OCc3ccccc3)c2)ns1 ZINC000040848248 183141356 /nfs/dbraw/zinc/14/13/56/183141356.db2.gz KRGFKHSVKOXQLT-UHFFFAOYSA-N -1 0 311.362 4.087 1 0 DIAFRM CCC[C@@]1(CC(=O)[O-])CCCc2c1[nH]c1c2c(F)ccc1F ZINC000040763993 183130645 /nfs/dbraw/zinc/13/06/45/183130645.db2.gz VWOOLXAZTSAODE-KRWDZBQOSA-N -1 0 307.340 4.295 1 0 DIAFRM CCCc1cc(Cl)ccc1O[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000045497535 183512630 /nfs/dbraw/zinc/51/26/30/183512630.db2.gz ZEAOWFQRMFFWCV-KRWDZBQOSA-N -1 0 318.800 4.367 1 0 DIAFRM COc1ccc(/C=C/C(C)=C/C=C/C(C)=C/C(=O)[O-])cc1OC ZINC000066079761 184387454 /nfs/dbraw/zinc/38/74/54/184387454.db2.gz HSUHZUVKAYVZMI-ZMNXUKPGSA-N -1 0 314.381 4.250 1 0 DIAFRM O=C([O-])c1cc2sccc2c(Nc2cccc(Cl)c2)n1 ZINC000066099895 184389044 /nfs/dbraw/zinc/38/90/44/184389044.db2.gz BPACDDAAERACRZ-UHFFFAOYSA-N -1 0 304.758 4.392 1 0 DIAFRM O=C([O-])C[C@@H](CC(=O)c1cccc(Cl)c1)c1ccccc1 ZINC000095573378 185380467 /nfs/dbraw/zinc/38/04/67/185380467.db2.gz SZXSVAUOXRWXJR-CQSZACIVSA-N -1 0 302.757 4.171 1 0 DIAFRM COc1ccc(Sc2c3ccc(C)cc3[nH]c2C(=O)[O-])cc1 ZINC000095581018 185381003 /nfs/dbraw/zinc/38/10/03/185381003.db2.gz MNKVSZZVOGOIGY-UHFFFAOYSA-N -1 0 313.378 4.334 1 0 DIAFRM Cc1cc(O)c(C(=O)[O-])c(CCc2ccc3ccccc3c2)c1 ZINC000095588799 185382111 /nfs/dbraw/zinc/38/21/11/185382111.db2.gz PNHWYPYFYSIINE-UHFFFAOYSA-N -1 0 306.361 4.337 1 0 DIAFRM COc1cc(O)c(C(=O)[O-])c(/C=C\c2ccc3ccccc3c2)c1 ZINC000096903694 185390537 /nfs/dbraw/zinc/39/05/37/185390537.db2.gz TYBBZEZZQRPZKF-CLFYSBASSA-N -1 0 320.344 4.423 1 0 DIAFRM C[C@@H](C(=O)[O-])c1ccc(C[C@H]2CCCC2=O)cc1-c1ccccc1 ZINC000072107547 191038098 /nfs/dbraw/zinc/03/80/98/191038098.db2.gz DGJYBDOWQFCDHE-RHSMWYFYSA-N -1 0 322.404 4.453 1 0 DIAFRM C[C@H](C(=O)[O-])c1ccc(C[C@@H]2CCCC2=O)cc1-c1ccccc1 ZINC000072107544 191038216 /nfs/dbraw/zinc/03/82/16/191038216.db2.gz DGJYBDOWQFCDHE-YOEHRIQHSA-N -1 0 322.404 4.453 1 0 DIAFRM O=C([O-])c1ccc2c(c1)nc(-c1cccnc1)n2C1CCCCC1 ZINC000003626277 181042258 /nfs/dbraw/zinc/04/22/58/181042258.db2.gz VWPMOWBTEWHDCX-UHFFFAOYSA-N -1 0 321.380 4.302 1 0 DIAFRM COc1ccc(-c2c([O-])c3cc(C)ccc3oc2=O)cc1Cl ZINC000073387175 191310899 /nfs/dbraw/zinc/31/08/99/191310899.db2.gz PAEULFKUAAUYCG-UHFFFAOYSA-N -1 0 316.740 4.136 1 0 DIAFRM O=C([O-])[C@H]1CC(c2ccc(F)cc2)=Nc2ccc(F)cc2S1 ZINC000005923341 181296409 /nfs/dbraw/zinc/29/64/09/181296409.db2.gz JCIBLYGLPXNFQP-OAHLLOKOSA-N -1 0 319.332 4.035 1 0 DIAFRM COc1c(C)c(C)c(Cl)c(F)c1C/C=C(\C)CCC(=O)[O-] ZINC000013759763 181890728 /nfs/dbraw/zinc/89/07/28/181890728.db2.gz GZZNFYJWHAORPN-WEVVVXLNSA-N -1 0 314.784 4.458 1 0 DIAFRM CCC[C@]1(CC(=O)[O-])OCCc2c3ccc(Cl)c(C)c3[nH]c21 ZINC000039198804 183014777 /nfs/dbraw/zinc/01/47/77/183014777.db2.gz QVMYBKQBXPNOJN-QGZVFWFLSA-N -1 0 321.804 4.173 1 0 DIAFRM Cc1ccc([N-]C(=S)O[C@@H](C)COc2ccccc2)cc1 ZINC000040401271 183061788 /nfs/dbraw/zinc/06/17/88/183061788.db2.gz HAMMCJWGHKJVAS-AWEZNQCLSA-N -1 0 301.411 4.176 1 0 DIAFRM C[C@@]1(C(=O)[O-])CCC[C@@]2(C)[C@H]3CC[C@@H]4C[C@]3(C[C@]43CO3)CC[C@H]12 ZINC000095911330 560058255 /nfs/dbraw/zinc/05/82/55/560058255.db2.gz YDGXRSPFVBSYLM-GSAXKUOUSA-N -1 0 318.457 4.253 1 0 biogenic,in-vitro DIAFRM C[C@@]1(C(=O)[O-])CCC[C@]2(C)[C@H]1CC[C@@]13C=C(CO)[C@@H](C1)CC[C@H]32 ZINC000100780643 571833729 /nfs/dbraw/zinc/83/37/29/571833729.db2.gz XEQHVCXFKPCQNM-UBTCDGAASA-N -1 0 318.457 4.013 1 0 endogenous,in-man DIAFRM C[C@H]1C[C@]23C[C@@]1(O)CC[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)[O-])[C@H]1CC3 ZINC000095554330 185379731 /nfs/dbraw/zinc/37/97/31/185379731.db2.gz FFDZEKYNUVRVOG-SBPXRTMWSA-N -1 0 320.473 4.235 1 0 DIAFRM CC(=O)n1c2ccc(Cl)cc2c2ccc([C@H](C)C(=O)[O-])cc21 ZINC000095554554 185379787 /nfs/dbraw/zinc/37/97/87/185379787.db2.gz OJEYIHJXNKAUTC-VIFPVBQESA-N -1 0 315.756 4.296 1 0 DIAFRM O=C([O-])C[C@H](CC(=O)c1cccc(Cl)c1)c1ccccc1 ZINC000095573377 185380526 /nfs/dbraw/zinc/38/05/26/185380526.db2.gz SZXSVAUOXRWXJR-AWEZNQCLSA-N -1 0 302.757 4.171 1 0 DIAFRM COc1ccc(-c2cc3cc(/C=C/C(=O)[O-])cc(OC)c3o2)cc1 ZINC000096934934 185392648 /nfs/dbraw/zinc/39/26/48/185392648.db2.gz MMSTUTSGLOOMTA-FPYGCLRLSA-N -1 0 324.332 4.215 1 0 DIAFRM C[C@H](C(=O)[O-])c1ccc(C[C@H]2CCCC2=O)cc1-c1ccccc1 ZINC000072107546 191037692 /nfs/dbraw/zinc/03/76/92/191037692.db2.gz DGJYBDOWQFCDHE-WMLDXEAASA-N -1 0 322.404 4.453 1 0 DIAFRM O=C([O-])CCC1(c2ccc(F)cc2)C2CC3CC(C2)CC1C3 ZINC000073140864 191282869 /nfs/dbraw/zinc/28/28/69/191282869.db2.gz KDVLEVKTUICHSJ-UHFFFAOYSA-N -1 0 302.389 4.384 1 0 DIAFRM Cc1ccc([C@@H](C)OC(=O)[C@@]2(C)CC[C@@H](C(=O)[O-])C2(C)C)cc1 ZINC000004214491 181085467 /nfs/dbraw/zinc/08/54/67/181085467.db2.gz KRWZVKRKTWCYPR-FRIZHTMISA-N -1 0 318.413 4.126 1 0 in-man DIAFRM Cc1[n-]n(-c2ccccc2)c(=O)c1Sc1ccc(Cl)cc1 ZINC000006556374 181354514 /nfs/dbraw/zinc/35/45/14/181354514.db2.gz RAJDNSGRBFIOLG-UHFFFAOYSA-N -1 0 316.813 4.279 3 0 DIAFRM Cc1cccc(OCCCc2c3ccccc3[nH]c2C(=O)[O-])c1 ZINC000095593713 193446639 /nfs/dbraw/zinc/44/66/39/193446639.db2.gz BVRYQMWOWBGBNT-UHFFFAOYSA-N -1 0 309.365 4.186 1 0 DIAFRM CC1(C)OC[C@@H](C/C=C\CCCC(=O)[O-])[C@@H](c2ccccc2)O1 ZINC000027734429 182489261 /nfs/dbraw/zinc/48/92/61/182489261.db2.gz NCTKBYPUWBMEBQ-CDITXYPMSA-N -1 0 318.413 4.328 1 0 DIAFRM CC(C)COc1ccc(Cl)cc1Cc1ccc(C(=O)[O-])o1 ZINC000029128376 182552917 /nfs/dbraw/zinc/55/29/17/182552917.db2.gz ZEHWERAKUBFCFN-UHFFFAOYSA-N -1 0 308.761 4.257 1 0 DIAFRM CCC[C@]1(CC(=O)[O-])CCCc2c1[nH]c1cc(F)cc(F)c12 ZINC000040556741 183102517 /nfs/dbraw/zinc/10/25/17/183102517.db2.gz AFDTUDKFSMWIAU-QGZVFWFLSA-N -1 0 307.340 4.295 1 0 DIAFRM CC(C)c1cccc(C(=O)Nc2cc(Cl)ccc2C(=O)[O-])c1 ZINC000066139212 184392486 /nfs/dbraw/zinc/39/24/86/184392486.db2.gz CWVMKRHTHOIOFB-UHFFFAOYSA-N -1 0 317.772 4.414 1 0 DIAFRM