smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(=NNc1ccccc1)c1c([O-])ccc2c(C)cc(=O)oc21 ZINC000096939304 185393062 /nfs/dbraw/zinc/39/30/62/185393062.db2.gz BNJFRTICLRYZGG-UNOMPAQXSA-N -1 0 308.337 3.643 1 30 DHEFRM N#Cc1ccc(Cn2cc(/C=C/C(=O)[O-])c3ccccc32)cc1 ZINC000084632274 192449101 /nfs/dbraw/zinc/44/91/01/192449101.db2.gz XEJHLAGCJYLUEX-MDZDMXLPSA-N -1 0 302.333 3.659 1 30 DHEFRM O=C([O-])c1ccccc1/C=N/Oc1ccccc1C(F)(F)F ZINC000013611025 181868184 /nfs/dbraw/zinc/86/81/84/181868184.db2.gz XFTDWXHIVVGYQQ-DJKKODMXSA-N -1 0 309.243 3.817 1 30 DHEFRM CC(C)(C)c1ccc(C#Cc2cccc(-c3nc(=O)o[n-]3)c2)cc1 ZINC000040877350 183145130 /nfs/dbraw/zinc/14/51/30/183145130.db2.gz AADHLRRKRYIBSN-UHFFFAOYSA-N -1 0 318.376 3.727 1 30 DHEFRM CC(=NNc1ccccc1C)c1c([O-])ccc2c(C)cc(=O)oc21 ZINC000096939306 185392984 /nfs/dbraw/zinc/39/29/84/185392984.db2.gz FDJMSTPADGWQAI-MOSHPQCFSA-N -1 0 322.364 3.952 1 30 DHEFRM Cc1cc([O-])c(C(=O)/C=C/c2ccccc2C(F)(F)F)c(=O)o1 ZINC000006542682 181352441 /nfs/dbraw/zinc/35/24/41/181352441.db2.gz RENSLTZZSIONTO-VOTSOKGWSA-N -1 0 324.254 3.569 1 30 DHEFRM Cn1cc(C#N)c(-c2ccc(-c3ccccc3)cc2)c1C(=O)[O-] ZINC000040764259 183130048 /nfs/dbraw/zinc/13/00/48/183130048.db2.gz UYQXOWNDGIWQTI-UHFFFAOYSA-N -1 0 302.333 3.929 1 30 DHEFRM C=C1C[C@]23C[C@H]1CC=C2[C@]1(C)CCC[C@@](C)(C(=O)[O-])[C@H]1C[C@@H]3O ZINC000523042096 290919915 /nfs/dbraw/zinc/91/99/15/290919915.db2.gz GXJVLTFITPUKOT-SGTGQSRGSA-N -1 0 316.441 3.931 1 30 biogenic DHEFRM CCCCCCCCCCCCC[P@@](=O)([O-])NCC(N)=O ZINC000073355163 191308217 /nfs/dbraw/zinc/30/82/17/191308217.db2.gz LBNJCKPOVBGNPM-UHFFFAOYSA-N -1 0 320.414 3.558 1 30 DHEFRM C=C(CC)C(=O)c1ccc(OCCC(=O)[O-])c(Cl)c1Cl ZINC000026495148 182443781 /nfs/dbraw/zinc/44/37/81/182443781.db2.gz VQDLCDWDIADCJK-UHFFFAOYSA-N -1 0 317.168 3.996 1 30 DHEFRM Cc1[nH]nc(C(=O)[O-])c1Cc1cccc(-c2ccc(C#N)cc2)c1 ZINC000095552695 185379304 /nfs/dbraw/zinc/37/93/04/185379304.db2.gz NDLJYTPNOKOONM-UHFFFAOYSA-N -1 0 317.348 3.546 1 30 DHEFRM CO/N=C(/Cc1ccccc1C(=O)[O-])c1ccc(Cl)cc1 ZINC000072937893 191253210 /nfs/dbraw/zinc/25/32/10/191253210.db2.gz JKBVGRLTGNNWLG-SDXDJHTJSA-N -1 0 303.745 3.631 1 30 DHEFRM CCOc1[n-]n(-c2ccccc2)c(=O)c1C=Nc1ccccc1 ZINC000101895659 193847530 /nfs/dbraw/zinc/84/75/30/193847530.db2.gz HDLWQUCLTJEXDA-CPNJWEJPSA-N -1 0 307.353 3.727 1 30 DHEFRM CC(C)(C)c1ccc(C#Cc2ccc(-c3nc(=O)o[n-]3)cc2)cc1 ZINC000040849049 183140950 /nfs/dbraw/zinc/14/09/50/183140950.db2.gz GPGOTYXSTNCOBN-UHFFFAOYSA-N -1 0 318.376 3.727 1 30 DHEFRM C=CCOc1ccc(C(=O)/C=C/c2ccc(OC)cc2)c([O-])c1 ZINC000082151746 192362554 /nfs/dbraw/zinc/36/25/54/192362554.db2.gz GIORKPIYPLYFIV-IZZDOVSWSA-N -1 0 310.349 3.862 1 30 DHEFRM CC[C@H](O)/C=C/C=C/C=C/C(=O)CCCCCCCC(=O)[O-] ZINC000014500229 181955985 /nfs/dbraw/zinc/95/59/85/181955985.db2.gz KLFMLBSZQZVKDC-JMJILCHISA-N -1 0 308.418 3.810 1 30 endogenous,in-man DHEFRM O=C([O-])c1cc(F)cc(C(=O)/C=C/c2ccc(Cl)cc2)c1O ZINC000066098122 184388730 /nfs/dbraw/zinc/38/87/30/184388730.db2.gz XWOBNFGSYXZFEZ-ZZXKWVIFSA-N -1 0 320.703 3.779 1 30 DHEFRM O=C([O-])c1ccc(O/N=C/c2ccccc2C(F)(F)F)cc1 ZINC000013611004 181868215 /nfs/dbraw/zinc/86/82/15/181868215.db2.gz KVKJJVVWUAXMTC-DJKKODMXSA-N -1 0 309.243 3.817 1 30 DHEFRM COc1cc(O)cc([O-])c1C(=O)/C=C/c1ccc(Cl)cc1 ZINC000045387303 183502917 /nfs/dbraw/zinc/50/29/17/183502917.db2.gz ZXVVIVDMNYJIQC-QPJJXVBHSA-N -1 0 304.729 3.656 1 30 DHEFRM CC1=C[C@H]2C3=C(OC(C)(C)[C@@H]2CC1)C(=O)c1cc([O-])ccc1C3=O ZINC000014612330 560223055 /nfs/dbraw/zinc/22/30/55/560223055.db2.gz VDAPGBHGKOVYLA-HUUCEWRRSA-N -1 0 324.376 3.807 1 30 biogenic,in-vitro DHEFRM CC1(C)C=Cc2c([O-])c(C(=O)/C=C/c3cccnc3)ccc2O1 ZINC000095590318 185382200 /nfs/dbraw/zinc/38/22/00/185382200.db2.gz VVKHHHFZEVOVRW-FNORWQNLSA-N -1 0 307.349 3.868 1 30 DHEFRM CC(=O)Nc1ccc(C(=O)/C=C/c2ccc(C)s2)c([O-])c1 ZINC000096914980 185391123 /nfs/dbraw/zinc/39/11/23/185391123.db2.gz HWSVAFZQHWDOIN-SOFGYWHQSA-N -1 0 301.367 3.617 1 30 DHEFRM C=CCOc1ccc(C(=O)/C=C/c2ccc3c(c2)OCO3)c([O-])c1 ZINC000082151738 192361587 /nfs/dbraw/zinc/36/15/87/192361587.db2.gz IZTHVROOVCBBRM-XVNBXDOJSA-N -1 0 324.332 3.582 1 30 DHEFRM N#Cc1c(=O)[n-]c(Nc2ccc(F)cc2)nc1-c1ccc(F)cc1 ZINC000003649649 181043560 /nfs/dbraw/zinc/04/35/60/181043560.db2.gz CNTZZBPNOZRBHZ-UHFFFAOYSA-N -1 0 324.290 3.743 1 30 DHEFRM CCOc1ccc(N=Cc2c([O-])c3ccccc3oc2=O)cc1 ZINC000008693919 181572930 /nfs/dbraw/zinc/57/29/30/181572930.db2.gz DQEPFAIICMPDMU-YBFXNURJSA-N -1 0 309.321 3.648 1 30 DHEFRM O=C([O-])c1ccccc1/C=C1/Cc2ccc3c(c2C1=O)CCC3 ZINC000017261082 182081110 /nfs/dbraw/zinc/08/11/10/182081110.db2.gz NUDFHUWVGKUFAQ-GDNBJRDFSA-N -1 0 304.345 3.696 1 30 DHEFRM COc1ccc(/C=C/C=C/C(=O)c2ccccc2[O-])cc1OC ZINC000095587734 185381518 /nfs/dbraw/zinc/38/15/18/185381518.db2.gz SWSJPYJJQMTBMQ-DLYLGUBQSA-N -1 0 310.349 3.862 1 30 DHEFRM N#Cc1c(=O)[n-]c(Nc2ccccc2)nc1-c1ccc(Cl)cc1 ZINC000095589825 185382006 /nfs/dbraw/zinc/38/20/06/185382006.db2.gz XILLOPNUCPMDPY-UHFFFAOYSA-N -1 0 322.755 3.706 1 30 DHEFRM Cc1ccc(N=Nc2c([O-])c3cccc(Cl)c3[nH]c2=O)cc1 ZINC000096910622 185390997 /nfs/dbraw/zinc/39/09/97/185390997.db2.gz IEWBSSNWOWDFIF-ZHZULCJRSA-N -1 0 313.744 3.901 1 30 DHEFRM CO/N=C(\Cc1ccccc1C(=O)[O-])c1ccc(Cl)cc1 ZINC000072101308 191037147 /nfs/dbraw/zinc/03/71/47/191037147.db2.gz JKBVGRLTGNNWLG-OBGWFSINSA-N -1 0 303.745 3.631 1 30 DHEFRM C=C1C[C@]23C[C@H]1CC=C2[C@]1(C)C[C@H](O)C[C@@](C)(C(=O)[O-])[C@H]1CC3 ZINC000523041994 560029142 /nfs/dbraw/zinc/02/91/42/560029142.db2.gz AUCAOYHJLWOMCI-SUIOEDAWSA-N -1 0 316.441 3.931 1 30 biogenic DHEFRM C[C@@]12C[C@H](O)C[C@H]1[C@@H]1CC[C@@H]3CC(=O)C=C([O-])[C@]3(C)[C@H]1CC2 ZINC000012493559 571693931 /nfs/dbraw/zinc/69/39/31/571693931.db2.gz CUPQSMZELNNSIR-BWGYWEJQSA-N -1 0 304.430 3.621 1 30 endogenous,in-man DHEFRM C=C(C)c1ccc2c(c1)CC[C@H]1[C@](C)(C(=O)[O-])C[C@H](O)C[C@]21C ZINC000095099224 290919190 /nfs/dbraw/zinc/91/91/90/290919190.db2.gz POJDCRLKFHLPDK-RARDXLECSA-N -1 0 314.425 3.785 1 30 biogenic,in-vitro DHEFRM O=C([O-])Cc1ccc(/N=C/c2c(O)ccc3ccccc32)cc1 ZINC000005648615 181268239 /nfs/dbraw/zinc/26/82/39/181268239.db2.gz XYJBNYLLKQYTLY-UDWIEESQSA-N -1 0 305.333 3.923 1 30 DHEFRM C[C@@]12C[C@@H](O)C[C@H]1[C@@H]1CC[C@H]3CC(=O)C=C([O-])[C@]3(C)[C@H]1CC2 ZINC000012493536 571693833 /nfs/dbraw/zinc/69/38/33/571693833.db2.gz CUPQSMZELNNSIR-NPZBEBTCSA-N -1 0 304.430 3.621 1 30 endogenous,in-man DHEFRM Cc1cccc2c([O-])c(N=Nc3cccc(Cl)c3)c(=O)[nH]c12 ZINC000096910617 185390941 /nfs/dbraw/zinc/39/09/41/185390941.db2.gz QOMOMGUWWMZJRV-ZHZULCJRSA-N -1 0 313.744 3.901 1 30 DHEFRM C=CCOc1ccc(C(=O)c2cccs2)cc1[C@H](C)C(=O)[O-] ZINC000029400131 182564349 /nfs/dbraw/zinc/56/43/49/182564349.db2.gz PZVFEJHBIHRNBC-NSHDSACASA-N -1 0 316.378 3.732 1 30 DHEFRM C[C@@]12C[C@@H](O)C[C@H]1[C@@H]1CC[C@@H]3CC(=O)C=C([O-])[C@]3(C)[C@H]1CC2 ZINC000012493530 571693997 /nfs/dbraw/zinc/69/39/97/571693997.db2.gz CUPQSMZELNNSIR-SFLGUBIZSA-N -1 0 304.430 3.621 1 30 endogenous,in-man DHEFRM O=C([O-])c1cccc(O/N=C/c2cccc(C(F)(F)F)c2)c1 ZINC000013610973 181868517 /nfs/dbraw/zinc/86/85/17/181868517.db2.gz OPGVVKGSDWAWEW-DJKKODMXSA-N -1 0 309.243 3.817 1 30 DHEFRM O=C([O-])c1ccccc1O/N=C/c1cccc(C(F)(F)F)c1 ZINC000013610941 181868535 /nfs/dbraw/zinc/86/85/35/181868535.db2.gz JYEYMCMIADJBBB-DJKKODMXSA-N -1 0 309.243 3.817 1 30 DHEFRM CCCCCCCCN1C(=O)/C(=C/C(=O)[O-])c2ccccc21 ZINC000042921943 183318290 /nfs/dbraw/zinc/31/82/90/183318290.db2.gz PJTCQTYZZMJXMC-FYWRMAATSA-N -1 0 301.386 3.862 1 30 DHEFRM O=C([O-])c1c(CCS)c2ccccc2n1Cc1ccccc1 ZINC000064560482 184299744 /nfs/dbraw/zinc/29/97/44/184299744.db2.gz XMNITKQKJMIMLX-UHFFFAOYSA-N -1 0 311.406 3.860 1 30 DHEFRM CCCCCCC[C@H](O)CCCCCC[C@@H](CO)C(=O)[O-] ZINC000085493046 560075014 /nfs/dbraw/zinc/07/50/14/560075014.db2.gz LONSVNWYSJYBQM-HOTGVXAUSA-N -1 0 302.455 3.742 1 30 biogenic,in-vitro DHEFRM CC1(C)C=Cc2c([O-])c(C(=O)/C=C/c3ccccn3)ccc2O1 ZINC000095588460 185381877 /nfs/dbraw/zinc/38/18/77/185381877.db2.gz DATBRKTWUKIVSF-SOFGYWHQSA-N -1 0 307.349 3.868 1 30 DHEFRM C=C[C@]1(C)C=C2C=C[C@@H]3[C@](C)(C(=O)[O-])CC[C@H](O)[C@@]3(C)[C@@H]2CC1 ZINC000096914700 185391265 /nfs/dbraw/zinc/39/12/65/185391265.db2.gz DKRHEQLCXATHBP-OWJTWYAJSA-N -1 0 316.441 3.953 1 30 DHEFRM C=C1c2c(cc3c(c2O)c(=O)c2ccccc2n3C)OC1(C)C ZINC000005734221 181278713 /nfs/dbraw/zinc/27/87/13/181278713.db2.gz ABCWGWBKQHODBV-UHFFFAOYSA-N -1 0 307.349 3.582 1 30 DHEFRM CCn1cc(-c2ccc3c(c2)CC/C3=N\O)c(-c2ccncc2)n1 ZINC000040425447 183064971 /nfs/dbraw/zinc/06/49/71/183064971.db2.gz NKZJAMWPVQZVFM-RELWKKBWSA-N -1 0 318.380 3.757 1 30 DHEFRM CC(C)C1=C([O-])C(=O)c2c(ccc3c2C(=O)CCC3(C)C)C1=O ZINC000014594273 560222785 /nfs/dbraw/zinc/22/27/85/560222785.db2.gz QSCNWDMCLMQBQE-UHFFFAOYSA-N -1 0 312.365 3.788 1 30 biogenic,in-vitro DHEFRM O=C(/C=C/c1ccc(O)c(O)c1)c1ccc2ccccc2c1[O-] ZINC000073387240 191310941 /nfs/dbraw/zinc/31/09/41/191310941.db2.gz WVKAETXYCRETHP-WEVVVXLNSA-N -1 0 306.317 3.853 1 30 DHEFRM CCCC[C@]1(C(=O)[O-])CCc2c1[nH]c1c2c(C#N)c(F)cc1C ZINC000035905890 182789712 /nfs/dbraw/zinc/78/97/12/182789712.db2.gz PJCITKIXTABVGF-SFHVURJKSA-N -1 0 314.360 3.946 1 30 DHEFRM CC(C)=CCC(=O)[C@]1(O)C([O-])=C(C(C)C)C(=O)[C@@H]1CC=C(C)C ZINC000101565420 193822139 /nfs/dbraw/zinc/82/21/39/193822139.db2.gz IHABUPBXHJMONA-LIRRHRJNSA-N -1 0 320.429 3.666 1 30 DHEFRM COc1cc([O-])c(C(=O)/C=C/c2cccc(Cl)c2)c(OC)c1 ZINC000040979254 183154415 /nfs/dbraw/zinc/15/44/15/183154415.db2.gz PZXYOXQIPYPMEE-VOTSOKGWSA-N -1 0 318.756 3.959 1 30 DHEFRM Cc1ccc(-c2nc(NC3CCCCCC3)[n-]c(=O)c2C#N)cc1 ZINC000003649645 181043495 /nfs/dbraw/zinc/04/34/95/181043495.db2.gz AFMHUFSAEGEBDJ-UHFFFAOYSA-N -1 0 322.412 3.752 1 30 DHEFRM O=C([O-])c1ccc(C=Nn2cc(-c3ccccc3)[nH]c2=S)cc1 ZINC000033422022 182710390 /nfs/dbraw/zinc/71/03/90/182710390.db2.gz NVEZQJOHJFDWDI-ZDLGFXPLSA-N -1 0 323.377 3.793 1 30 DHEFRM CCC[C@]1(C(=O)[O-])CCCc2c1[nH]c1c2c(C#N)ccc1F ZINC000035994990 182791815 /nfs/dbraw/zinc/79/18/15/182791815.db2.gz KRFGICBRUITTJH-KRWDZBQOSA-N -1 0 300.333 3.637 1 30 DHEFRM CC(C)=CCC(=O)[C@@]1(O)C([O-])=C(C(C)C)C(=O)[C@@H]1CC=C(C)C ZINC000101565413 193821236 /nfs/dbraw/zinc/82/12/36/193821236.db2.gz IHABUPBXHJMONA-IFXJQAMLSA-N -1 0 320.429 3.666 1 30 DHEFRM COc1cc([O-])c2ccoc2c1C(=O)/C=C/c1ccc(O)cc1 ZINC000095099544 560062228 /nfs/dbraw/zinc/06/22/28/560062228.db2.gz ZVMHSFDXSSQPIP-QPJJXVBHSA-N -1 0 310.305 3.749 1 30 biogenic,in-vitro DHEFRM N#CN=C(Nc1ccccc1)SCc1ccc(C(=O)[O-])cc1 ZINC000005660493 181268595 /nfs/dbraw/zinc/26/85/95/181268595.db2.gz IEYYHPDRNFTJJI-UHFFFAOYSA-N -1 0 311.366 3.567 3 30 DHEFRM CCCCCCCC[C@@]1(C)SC(=O)C=C1OCC(=O)[O-] ZINC000044005214 183391741 /nfs/dbraw/zinc/39/17/41/183391741.db2.gz SDGLYVRCKADNTA-OAHLLOKOSA-N -1 0 300.420 3.754 1 30 DHEFRM O=C(C=CC=Cc1ccccc1)c1c(=O)[nH]c2ccccc2c1[O-] ZINC000096938806 185393040 /nfs/dbraw/zinc/39/30/40/185393040.db2.gz IPCSCNHWDPSIQJ-GODDPXKCSA-N -1 0 317.344 3.686 1 30 DHEFRM O=C(/C=C/c1ccc(O)cc1)c1cc(Br)ccc1[O-] ZINC000005569198 181258709 /nfs/dbraw/zinc/25/87/09/181258709.db2.gz DVTVMWPNOWLUHU-XVNBXDOJSA-N -1 0 319.154 3.756 1 30 DHEFRM N#CCCc1ccccc1C#Cc1ccc(CCC(=O)[O-])c(F)c1 ZINC000096270385 193607453 /nfs/dbraw/zinc/60/74/53/193607453.db2.gz SANAOIPBOMMCKM-UHFFFAOYSA-N -1 0 321.351 3.699 1 30 DHEFRM O=c1[nH]c2ccc(Cl)cc2c([O-])c1N=Nc1ccc(F)cc1 ZINC000096910627 185391052 /nfs/dbraw/zinc/39/10/52/185391052.db2.gz JURLIFLXSPVSKS-MOSHPQCFSA-N -1 0 317.707 3.732 1 30 DHEFRM Cc1ccc2c([O-])c(N=Nc3ccccc3Cl)c(=O)[nH]c2c1 ZINC000096910596 185391076 /nfs/dbraw/zinc/39/10/76/185391076.db2.gz YGABPIHADKAHRQ-ZHZULCJRSA-N -1 0 313.744 3.901 1 30 DHEFRM CCCCCCCC[C@@]1(C)SC([O-])=C(C(=O)OC)C1=O ZINC000043967973 183391198 /nfs/dbraw/zinc/39/11/98/183391198.db2.gz BFNTWCADPOJIIU-OAHLLOKOSA-N -1 0 300.420 3.754 1 30 DHEFRM O=C([O-])CCCCCCCCC=CC(O)=CC(=O)C=CCCO ZINC000100782464 571837601 /nfs/dbraw/zinc/83/76/01/571837601.db2.gz LFTUCYCUYUJMJB-HNBCEUTISA-N -1 0 324.417 3.698 1 30 endogenous,in-man DHEFRM N#Cc1ccccc1CSc1[n-]c(=O)c(C#N)c2c1CCCC2 ZINC000073140941 191282651 /nfs/dbraw/zinc/28/26/51/191282651.db2.gz KNAZVAVEAVFVLV-UHFFFAOYSA-N -1 0 321.405 3.702 1 30 DHEFRM C=CC(C)(C)c1cc(O)c(=O)c2c([O-])c3cccc(O)c3oc1-2 ZINC000015258150 290919908 /nfs/dbraw/zinc/91/99/08/290919908.db2.gz OBZOCMORJAPERH-UHFFFAOYSA-N -1 0 312.321 3.527 1 30 biogenic,in-vitro DHEFRM O=C([O-])C(O)=CC(=O)c1cccc(Cc2ccc(Cl)cc2)c1 ZINC000101878370 193845999 /nfs/dbraw/zinc/84/59/99/193845999.db2.gz DDTOJNFUNXCSJA-YBEGLDIGSA-N -1 0 316.740 3.640 1 30 DHEFRM O=C([O-])c1ccc(NN=Cc2ccc(C(F)(F)F)cc2)cc1 ZINC000033729130 526372943 /nfs/dbraw/zinc/37/29/43/526372943.db2.gz LSYTXSVHHDVOFU-OCKHKDLRSA-N -1 0 308.259 3.850 1 30 DHEFRM Cc1ccc(SCC2=C([O-])c3ccccc3C(=O)C2=O)cc1 ZINC000095598361 185382424 /nfs/dbraw/zinc/38/24/24/185382424.db2.gz TYBAATWLGFUVDQ-UHFFFAOYSA-N -1 0 310.374 3.978 1 30 DHEFRM O=C([O-])c1ccc(O/N=C/c2cccc(C(F)(F)F)c2)cc1 ZINC000013611007 181868053 /nfs/dbraw/zinc/86/80/53/181868053.db2.gz HBNOSIDSOAURPC-DJKKODMXSA-N -1 0 309.243 3.817 1 30 DHEFRM O=C([O-])c1ccc(/C=N/Oc2ccccc2C(F)(F)F)cc1 ZINC000013611030 181868943 /nfs/dbraw/zinc/86/89/43/181868943.db2.gz GSURGZXUNNXXET-DJKKODMXSA-N -1 0 309.243 3.817 1 30 DHEFRM CCC[C@@]1(CC(=O)[O-])CCCc2c1[nH]c1c2c(C#N)ccc1C#N ZINC000004423981 181108865 /nfs/dbraw/zinc/10/88/65/181108865.db2.gz KKRITWOLVWDFFN-IBGZPJMESA-N -1 0 321.380 3.760 1 30 DHEFRM CCC[C@@]1(C(=O)[O-])CCc2c1[nH]c1c2c(C#N)c(F)cc1C ZINC000035856794 182788867 /nfs/dbraw/zinc/78/88/67/182788867.db2.gz NNMAGWLGRCCEIE-QGZVFWFLSA-N -1 0 300.333 3.556 1 30 DHEFRM CCC(=O)C1=C([O-])[C@@H](CC=C(C)C)C2=C(C=CC(C)(C)O2)C1=O ZINC000095912296 560057312 /nfs/dbraw/zinc/05/73/12/560057312.db2.gz TXBJKZMSZAKYDL-GFCCVEGCSA-N -1 0 316.397 3.952 1 30 biogenic,in-vitro DHEFRM CC(=O)C1=C([O-])C(=Cc2ccc(C(F)(F)F)cc2)SC1=O ZINC000043860848 183387948 /nfs/dbraw/zinc/38/79/48/183387948.db2.gz NFRBZIHBWOTPOK-POHAHGRESA-N -1 0 314.284 3.721 1 30 DHEFRM C=C1C[C@]23C[C@H]1CC=C2[C@]1(C)CC[C@H](O)[C@@](C)(C(=O)[O-])[C@H]1CC3 ZINC000523042423 560029161 /nfs/dbraw/zinc/02/91/61/560029161.db2.gz QQEIQRRNSAJNNV-AZUSZAEESA-N -1 0 316.441 3.931 1 30 biogenic DHEFRM O=c1[nH]c2cc(Cl)ccc2c([O-])c1N=Nc1ccc(F)cc1 ZINC000096910608 185391067 /nfs/dbraw/zinc/39/10/67/185391067.db2.gz NDHCEUNMUPYCNC-MOSHPQCFSA-N -1 0 317.707 3.732 1 30 DHEFRM C[C@@]12C[C@H](O)C[C@H]1[C@@H]1CC[C@H]3CC(=O)C=C([O-])[C@]3(C)[C@H]1CC2 ZINC000012493563 571693978 /nfs/dbraw/zinc/69/39/78/571693978.db2.gz CUPQSMZELNNSIR-FALLLSTISA-N -1 0 304.430 3.621 1 30 endogenous,in-man DHEFRM