smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Fc1ccc(-c2ccc(Oc3cncc4sc(-c5nnn[n-]5)cc43)cc2)cc1 ZINC000040950448 205075498 /nfs/dbraw/zinc/07/54/98/205075498.db2.gz NVHFCFINJLHLKY-UHFFFAOYSA-N -1 3 389.415 5.075 1 0 GKAFHM CCOC(=O)c1cc(-c2sc(-c3ccccc3)nc2-c2ccccc2)n[n-]1 ZINC000049111485 205127233 /nfs/dbraw/zinc/12/72/33/205127233.db2.gz XWNVNQSIQSRSOM-UHFFFAOYSA-N -1 3 375.453 5.044 1 0 GKAFHM CCOC(=O)c1cc(-c2sc(-c3ccccc3)nc2-c2ccccc2)[n-]n1 ZINC000049111485 205127236 /nfs/dbraw/zinc/12/72/36/205127236.db2.gz XWNVNQSIQSRSOM-UHFFFAOYSA-N -1 3 375.453 5.044 1 0 GKAFHM C[C@]12CC[C@@H]3c4ccc([O-])c(F)c4CC[C@H]3[C@@H]1CC[C@@]2(O)Cc1ccccc1 ZINC000072127574 205306142 /nfs/dbraw/zinc/30/61/42/205306142.db2.gz QXHIDJUDUUGHNO-KZYPNPOXSA-N -1 3 380.503 5.361 1 0 GKAFHM CC[C@@H](c1ccc(O)cc1)[C@H](CC)c1ccc([O-])c(I)c1 ZINC000025965626 207307280 /nfs/dbraw/zinc/30/72/80/207307280.db2.gz FTDFPDSIXDKWJJ-JKSUJKDBSA-N -1 3 396.268 5.390 1 0 GKAFHM COc1ccc(OC)c(C(=O)c2oc3cc(-c4ccccc4)cc([O-])c3c2C)c1 ZINC000027080902 207322731 /nfs/dbraw/zinc/32/27/31/207322731.db2.gz WMUKWSCNOWVOGO-UHFFFAOYSA-N -1 3 388.419 5.362 1 0 GKAFHM O=C1C[C@@H](c2ccccc2C(F)(F)F)Cc2[n-]c3ccc(Cl)cc3c(=O)c21 ZINC000027099443 207322860 /nfs/dbraw/zinc/32/28/60/207322860.db2.gz ZFGXTBXCADMOCK-JTQLQIEISA-N -1 3 391.776 5.113 1 0 GKAFHM O=C1C[C@H](c2ccc(C(F)(F)F)cc2)Cc2[n-]c3cc(Cl)ccc3c(=O)c21 ZINC000027089970 207322952 /nfs/dbraw/zinc/32/29/52/207322952.db2.gz PXAFKDZQYIKOIX-LLVKDONJSA-N -1 3 391.776 5.113 1 0 GKAFHM Cc1ccc(N2C(=S)N=NC2c2cc(-c3ccc(F)cc3F)ccc2[O-])cc1 ZINC000028712831 207347002 /nfs/dbraw/zinc/34/70/02/207347002.db2.gz NHEGXIDWUUUMJZ-UHFFFAOYSA-N -1 3 395.434 5.182 1 0 GKAFHM CCC(C)(CC)CN1C(=O)S/C(=C\c2ccc([O-])c(C(F)(F)F)c2)C1=O ZINC000084671862 208096137 /nfs/dbraw/zinc/09/61/37/208096137.db2.gz TXARLTMWNBPAFR-ZROIWOOFSA-N -1 3 387.423 5.274 1 0 GKAFHM [O-]c1ccc(-c2ccc(F)cc2F)cc1-c1nnc(Nc2ccccc2)s1 ZINC000028712841 210532696 /nfs/dbraw/zinc/53/26/96/210532696.db2.gz YAGKHCFBIUSNIV-UHFFFAOYSA-N -1 3 381.407 5.600 1 0 GKAFHM CCCC/C=C\C/C=C\CCCCCCCCC(=O)c1c(O)cc([O-])cc1O ZINC000014817872 291147234 /nfs/dbraw/zinc/14/72/34/291147234.db2.gz WTTZGRGDGPSTHU-AFJQJTPPSA-N -1 3 388.548 6.800 1 0 biogenic,in-vitro GKAFHM CCc1cc(-c2ccccc2)c(O)cc1OCCCCCC(C)(C)c1nnn[n-]1 ZINC000013903847 212149960 /nfs/dbraw/zinc/14/99/60/212149960.db2.gz MVSKTWOZMAWHTI-UHFFFAOYSA-N -1 3 394.519 5.052 1 0 GKAFHM CCc1cc(-c2ccccc2)c(O)cc1OCCCCCC(C)(C)c1nn[n-]n1 ZINC000013903847 212149962 /nfs/dbraw/zinc/14/99/62/212149962.db2.gz MVSKTWOZMAWHTI-UHFFFAOYSA-N -1 3 394.519 5.052 1 0 GKAFHM CC(C)(C)c1ccc([N-]c2nnc(-c3cccnc3CCc3ccncc3)o2)cc1 ZINC000014946583 207032733 /nfs/dbraw/zinc/03/27/33/207032733.db2.gz BXWMSEULKYSGMV-UHFFFAOYSA-N -1 3 399.498 5.353 1 0 GKAFHM O=C1C[C@H](c2ccc(Cl)cc2Cl)Cc2[n-]c3cc(Cl)ccc3c(=O)c21 ZINC000027088112 207322770 /nfs/dbraw/zinc/32/27/70/207322770.db2.gz CNWMKSDNKYKWRI-SECBINFHSA-N -1 3 392.669 5.401 1 0 GKAFHM CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)Nc1ccccc1[O-] ZINC000071317731 207936526 /nfs/dbraw/zinc/93/65/26/207936526.db2.gz GEZNBMUXHAXQSI-ZDKIGPTLSA-N -1 3 389.580 6.339 1 0 GKAFHM O=C1C[C@H](c2ccc(Cl)c(Cl)c2)Cc2[n-]c3ccc(Cl)cc3c(=O)c21 ZINC000027086269 210509694 /nfs/dbraw/zinc/50/96/94/210509694.db2.gz LOJCRKAKLTXXLB-SNVBAGLBSA-N -1 3 392.669 5.401 1 0 GKAFHM CN1CCc2cc(Cl)c3[n-]c(=S)sc3c2[C@H]2c3ccccc3CC[C@@H]21 ZINC000013608531 221276581 /nfs/dbraw/zinc/27/65/81/221276581.db2.gz AWBLHKDVWVXDFW-RDJZCZTQSA-N -1 3 386.973 5.173 1 0 GKAFHM S=C1Cc2c(-c3cccs3)cc(-c3ccccn3)cc2-c2ccccc2[N-]1 ZINC000013532071 221271785 /nfs/dbraw/zinc/27/17/85/221271785.db2.gz XZKIWGSETDQIOI-UHFFFAOYSA-N -1 3 384.529 6.440 1 0 GKAFHM COc1cc(C(=O)N2c3ccccc3Oc3ccc(Cl)cc32)cc(OC)c1[O-] ZINC000072107374 222205110 /nfs/dbraw/zinc/20/51/10/222205110.db2.gz FBKFNMSRRJOHFM-UHFFFAOYSA-N -1 3 397.814 5.147 1 0 GKAFHM O=c1[n-]c(=S)[nH]c(-c2ccccc2Cl)c1Cc1c(O)ccc2ccccc21 ZINC000072170772 222217157 /nfs/dbraw/zinc/21/71/57/222217157.db2.gz YDVLLNPPIORAHQ-UHFFFAOYSA-N -1 3 394.883 5.202 1 0 GKAFHM [O-]c1cccc2[nH]c(-c3ccc(-c4ccc(-c5ccc(O)cc5)cc4)cc3)nc21 ZINC000073258548 222268840 /nfs/dbraw/zinc/26/88/40/222268840.db2.gz XXYDABQZRNXUJP-UHFFFAOYSA-N -1 3 378.431 5.975 1 0 GKAFHM CCCCCCc1cc2cc(C(=O)Nc3cccc(F)c3)c(=N)oc2cc1[O-] ZINC000001658210 209335855 /nfs/dbraw/zinc/33/58/55/209335855.db2.gz BGTSLNMFJGOCLM-UHFFFAOYSA-N -1 3 382.435 5.132 1 0 GKAFHM CCCCCCc1cc2cc(C(=O)Nc3ccc(F)cc3)c(=N)oc2cc1[O-] ZINC000001658212 209335256 /nfs/dbraw/zinc/33/52/56/209335256.db2.gz WSSYFNVGQGIFCE-UHFFFAOYSA-N -1 3 382.435 5.132 1 0 GKAFHM CCC1=C(C)/C(=C/c2ccc(C(=O)Nc3ccc([O-])c(F)c3)cc2)CCC1(C)C ZINC000040846325 205073078 /nfs/dbraw/zinc/07/30/78/205073078.db2.gz PTRFRCZWZYESGT-XMHGGMMESA-N -1 3 393.502 6.714 1 0 GKAFHM CCCCCCC(C)(C)c1cc([O-])c2c(c1)OC(=O)C(C)(C)C1=C2C[C@H](C)CC1 ZINC000059944377 205180656 /nfs/dbraw/zinc/18/06/56/205180656.db2.gz PZQJTPHAYBVYNQ-QGZVFWFLSA-N -1 3 398.587 7.159 1 0 GKAFHM COc1cccc(C2=Nc3c([O-])cccc3N[C@@](C)(c3cccc(OC)c3)C2)c1 ZINC000066251612 205240841 /nfs/dbraw/zinc/24/08/41/205240841.db2.gz YWEHTSGLMGDMSB-XMMPIXPASA-N -1 3 388.467 5.261 1 0 GKAFHM Cn1c(-c2ccc([O-])cc2Cl)cc(-c2ccc(O)cc2)c1-c1ccc(O)cc1 ZINC000095573349 211278690 /nfs/dbraw/zinc/27/86/90/211278690.db2.gz FWLMEBQTURCNKG-UHFFFAOYSA-N -1 3 391.854 5.796 1 0 GKAFHM CSc1c(=O)[nH]c2ccc(C(F)(F)F)cc2c1-c1cc(Cl)ccc1[O-] ZINC000028371307 207341226 /nfs/dbraw/zinc/34/12/26/207341226.db2.gz HNMVIOHSHPXULK-UHFFFAOYSA-N -1 3 385.794 5.295 1 0 GKAFHM [O-]c1ccc([C@H]2Nc3ccccc3-c3ccnc4[nH]cc2c43)cc1Br ZINC000045339009 207657487 /nfs/dbraw/zinc/65/74/87/207657487.db2.gz YQBFPAVJHLRXBA-LJQANCHMSA-N -1 3 392.256 5.213 1 0 GKAFHM O=c1[n-]c(-c2cc(F)ccc2Cl)nc2c3cc(Br)ccc3oc21 ZINC000084712520 208098860 /nfs/dbraw/zinc/09/88/60/208098860.db2.gz LVKVPSJZKQLBMV-UHFFFAOYSA-N -1 3 393.599 5.304 1 0 GKAFHM O=C1c2ccc([O-])cc2[C@@]23CCCC[C@H]2[C@@H]1N(Cc1ccc2ccccc2c1)CC3 ZINC000013532291 221271766 /nfs/dbraw/zinc/27/17/66/221271766.db2.gz KYQHQUFUGAUIJV-SCTDOJESSA-N -1 3 397.518 5.444 1 0 GKAFHM COc1cccc2c(-c3ccc([O-])c4c3CC(C)(C)N=C4)ccc(OC(C)C)c12 ZINC000064447191 222071521 /nfs/dbraw/zinc/07/15/21/222071521.db2.gz CLIHXPPTCHACLG-UHFFFAOYSA-N -1 3 389.495 5.762 1 0 GKAFHM O=C(c1cccn1-c1cc(F)c([O-])c(F)c1)c1ccc(-c2ccccc2)cc1 ZINC000095594746 222357774 /nfs/dbraw/zinc/35/77/74/222357774.db2.gz ZAMULBAWXVLBSC-UHFFFAOYSA-N -1 3 375.374 5.359 1 0 GKAFHM Cc1cc(C=Cc2ccc(-c3ccccc3-c3nnn[n-]3)cc2)c2ccccc2n1 ZINC000013728651 210083912 /nfs/dbraw/zinc/08/39/12/210083912.db2.gz UVEACIMNWJCOEQ-NTCAYCPXSA-N -1 3 389.462 5.561 1 0 GKAFHM Cc1cc(C=Cc2ccc(-c3ccccc3-c3nn[n-]n3)cc2)c2ccccc2n1 ZINC000013728651 210083916 /nfs/dbraw/zinc/08/39/16/210083916.db2.gz UVEACIMNWJCOEQ-NTCAYCPXSA-N -1 3 389.462 5.561 1 0 GKAFHM CC(C)c1nc2ccccc2n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000013652469 210076249 /nfs/dbraw/zinc/07/62/49/210076249.db2.gz VCIBQIDHNRQVPT-UHFFFAOYSA-N -1 3 394.482 5.055 1 0 GKAFHM CC(C)c1nc2ccccc2n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000013652469 210076254 /nfs/dbraw/zinc/07/62/54/210076254.db2.gz VCIBQIDHNRQVPT-UHFFFAOYSA-N -1 3 394.482 5.055 1 0 GKAFHM CC(C)=CCC[C@]1(C)C=Cc2c([O-])c3c(cc2O1)O[C@H](c1ccccc1)CC3=O ZINC000013461932 210062043 /nfs/dbraw/zinc/06/20/43/210062043.db2.gz VZUIBLOZHYYUON-NBGIEHNGSA-N -1 3 390.479 6.009 1 0 GKAFHM O=C(CCCCCCCCCCc1ccccc1O)c1c(O)cc([O-])cc1O ZINC000015113887 291150459 /nfs/dbraw/zinc/15/04/59/291150459.db2.gz KRAWWRGYJVWEDK-UHFFFAOYSA-N -1 3 386.488 5.445 1 0 biogenic,in-vitro GKAFHM COc1ccc(C=C2c3cccc(Cl)c3C(=O)c3c(Cl)cccc32)c([O-])c1 ZINC000038837689 205040772 /nfs/dbraw/zinc/04/07/72/205040772.db2.gz WAQIUYRICQYXKG-UHFFFAOYSA-N -1 3 397.257 5.841 1 0 GKAFHM C[C@@]1(c2ccc(Cl)cc2)CC(c2ccc(Cl)cc2)=Nc2c([O-])cccc2N1 ZINC000066252760 211002278 /nfs/dbraw/zinc/00/22/78/211002278.db2.gz IJAFILGOJKBYDH-QFIPXVFZSA-N -1 3 397.305 6.551 1 0 GKAFHM O=C1C[C@@H](c2ccc(C(F)(F)F)cc2)Cc2[n-]c3ccc(Cl)cc3c(=O)c21 ZINC000027092403 207322387 /nfs/dbraw/zinc/32/23/87/207322387.db2.gz PZRVZMZUBQJOQW-NSHDSACASA-N -1 3 391.776 5.113 1 0 GKAFHM CC(C)c1ccccc1-c1nc2c3cc(Br)ccc3oc2c(=O)[n-]1 ZINC000084713221 208098749 /nfs/dbraw/zinc/09/87/49/208098749.db2.gz HGIQFKFKNNUPOP-UHFFFAOYSA-N -1 3 383.245 5.222 1 0 GKAFHM [O-]c1ccc(/C=C2\C=C(CCN3CCOCC3)c3ccccc32)c2ccccc12 ZINC000027299237 210512360 /nfs/dbraw/zinc/51/23/60/210512360.db2.gz CMGOOAKFVKYGON-HEHNFIMWSA-N -1 3 383.491 5.205 1 0 GKAFHM O=c1[nH]c2cc(CCc3ccccc3)ccc2c2[n-]c(-c3ccccc3Cl)nc21 ZINC000096270719 208299487 /nfs/dbraw/zinc/29/94/87/208299487.db2.gz ZSFXNHSRMWAYAN-UHFFFAOYSA-N -1 3 399.881 5.510 1 0 GKAFHM CCCCOc1cc2oc(-c3ccccc3)cc([O-])c-2c(=O)c1OCCCC ZINC000013584609 221276064 /nfs/dbraw/zinc/27/60/64/221276064.db2.gz ZJVKRARKTOPODH-UHFFFAOYSA-N -1 3 382.456 5.523 1 0 GKAFHM CC(C)=CCc1cc2c(cc1O)OCc1c3ccc([O-])c(CC=C(C)C)c3oc1-2 ZINC000013485439 221270069 /nfs/dbraw/zinc/27/00/69/221270069.db2.gz VNTSSLCFFUCTNP-UHFFFAOYSA-N -1 3 390.479 6.421 1 0 biogenic,in-vivo GKAFHM C[C@@H]1[C@@H]2Cc3cc(Cl)c([O-])c(Cl)c3[C@@]1(C)CCN2Cc1ccccc1 ZINC000013742457 221286874 /nfs/dbraw/zinc/28/68/74/221286874.db2.gz VRJDMOMOIGTKNV-JRQSSSKMSA-N -1 3 376.327 5.423 1 0 GKAFHM Cn1c(-c2ccc(O)cc2)cc(-c2ccc(O)cc2)c1-c1ccc([O-])cc1Cl ZINC000095574038 222356541 /nfs/dbraw/zinc/35/65/41/222356541.db2.gz UDDSDTZODJGTEZ-UHFFFAOYSA-N -1 3 391.854 5.796 1 0 GKAFHM CN1CCCC[C@H]1Cn1cc(C(=O)c2ccc([O-])c3ccccc23)c2ccccc21 ZINC000013672810 210077467 /nfs/dbraw/zinc/07/74/67/210077467.db2.gz ADSQNNVUKDSCQJ-SFHVURJKSA-N -1 3 398.506 5.215 1 0 GKAFHM COc1ccc(-c2c(-c3csc(C)n3)c(C)nn2-c2ccccc2C)c([O-])c1 ZINC000013121811 210052418 /nfs/dbraw/zinc/05/24/18/210052418.db2.gz SKWOXTMKTVVTLN-UHFFFAOYSA-N -1 3 391.496 5.302 1 0 GKAFHM CCCCCc1cc(O)cc(OC(=O)c2c(O)cc([O-])cc2CCCCC)c1 ZINC000013339600 212116661 /nfs/dbraw/zinc/11/66/61/212116661.db2.gz GNDMUMLFZVSUBI-UHFFFAOYSA-N -1 3 386.488 5.488 1 0 GKAFHM O=c1[n-]c(-c2ccccc2Cl)nc2c3cc(OC(F)(F)F)ccc3oc21 ZINC000084711952 205398317 /nfs/dbraw/zinc/39/83/17/205398317.db2.gz UWZJKUPJAFEETI-UHFFFAOYSA-N -1 3 380.709 5.301 1 0 GKAFHM Cc1ccc(C2=NN(c3nc([O-])cs3)[C@@H](c3ccc4ccccc4c3)C2)cc1C ZINC000169336324 205828077 /nfs/dbraw/zinc/82/80/77/205828077.db2.gz PPTDHCWAOFBNEX-JOCHJYFZSA-N -1 3 399.519 5.237 1 0 GKAFHM CC1(CN2C(=O)S/C(=C\c3ccc([O-])c(C(F)(F)F)c3)C2=O)CCCC1 ZINC000084672465 211173110 /nfs/dbraw/zinc/17/31/10/211173110.db2.gz XTVYYAIPUDVZLV-ZROIWOOFSA-N -1 3 385.407 5.028 1 0 GKAFHM CCCc1c2ccn(CC(C)(C)C)c2ccc1Oc1cccc(-c2nnn[n-]2)c1 ZINC000028462815 207342747 /nfs/dbraw/zinc/34/27/47/207342747.db2.gz GHSAXRFIIOGJNX-UHFFFAOYSA-N -1 3 389.503 5.612 1 0 GKAFHM CCCc1c2ccn(CC(C)(C)C)c2ccc1Oc1cccc(-c2nn[n-]n2)c1 ZINC000028462815 207342751 /nfs/dbraw/zinc/34/27/51/207342751.db2.gz GHSAXRFIIOGJNX-UHFFFAOYSA-N -1 3 389.503 5.612 1 0 GKAFHM O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)Nc1cccc2ccc([O-])c(F)c21 ZINC000084616464 208093130 /nfs/dbraw/zinc/09/31/30/208093130.db2.gz LGSXECSRHMDECG-UHFFFAOYSA-N -1 3 398.743 6.001 1 0 GKAFHM C[C@]12CC[C@@H]3c4ccc([O-])c(C=O)c4CC[C@H]3[C@@H]1CC[C@@]2(O)Cc1ccccc1 ZINC000072127504 222208084 /nfs/dbraw/zinc/20/80/84/222208084.db2.gz VZPVOLDRTLLAQB-FYFDOJEYSA-N -1 3 390.523 5.035 1 0 GKAFHM CCCc1ccc(O)c(-c2cc(CCC)cc(I)c2[O-])c1 ZINC000073295336 222269992 /nfs/dbraw/zinc/26/99/92/222269992.db2.gz HIABLMQALPLVGH-UHFFFAOYSA-N -1 3 396.268 5.274 1 0 GKAFHM CC(C)=CCc1cc2cc(-c3ccc(O)c4c3OC(C)(C)C=C4)oc2cc1[O-] ZINC000085955990 571792381 /nfs/dbraw/zinc/79/23/81/571792381.db2.gz AKOSXIFOBUWPLU-UHFFFAOYSA-N -1 3 376.452 6.204 1 0 endogenous,in-man GKAFHM C=C(c1ccccc1)c1c([O-])c2c(c3c1OC(C)(C)C=C3)O[C@H](C)[C@H](C)C2=O ZINC000013433617 291143022 /nfs/dbraw/zinc/14/30/22/291143022.db2.gz CLZBUZYFEDJSCK-DZGCQCFKSA-N -1 3 376.452 5.238 1 0 biogenic,in-vitro GKAFHM CC(C)=CCc1c2c(c([O-])c3c1O[C@H](c1ccccc1)CC3=O)C=CC(C)(C)O2 ZINC000085999636 291144911 /nfs/dbraw/zinc/14/49/11/291144911.db2.gz YMNBIEMGNNBIBB-FQEVSTJZSA-N -1 3 390.479 5.792 1 0 biogenic,in-vitro GKAFHM COc1cc([O-])c(CC=C(C)C)c(-c2cc3ccc(O)cc3o2)c1CC=C(C)C ZINC000014610502 291149757 /nfs/dbraw/zinc/14/97/57/291149757.db2.gz FQCIZSDZXMIYOY-UHFFFAOYSA-N -1 3 392.495 6.537 1 0 biogenic,in-vitro GKAFHM Cc1ccc(Cl)c(Nc2ccccc2C=C2SC(=O)[N-]C2=O)c1Cl ZINC000001482850 212247677 /nfs/dbraw/zinc/24/76/77/212247677.db2.gz HFCDVSYUOXEJNS-JYRVWZFOSA-N -1 3 379.268 5.369 1 0 GKAFHM COc1cc(C(=O)c2cccs2)cc([O-])c1-c1cc(Cl)cc(Cl)c1 ZINC000049045825 205124740 /nfs/dbraw/zinc/12/47/40/205124740.db2.gz MOBIXVNYQACBLX-UHFFFAOYSA-N -1 3 379.264 5.667 1 0 GKAFHM COc1ccc(-c2oc3cccc([O-])c3c2C(=O)c2cccc3ccccc32)cc1 ZINC000096922069 211351463 /nfs/dbraw/zinc/35/14/63/211351463.db2.gz RVSSZIYJHICYNQ-UHFFFAOYSA-N -1 3 394.426 6.198 1 0 GKAFHM O=C(c1ccn(-c2cc(F)c([O-])c(F)c2)c1)c1ccc(-c2ccccc2)cc1 ZINC000095598180 211281793 /nfs/dbraw/zinc/28/17/93/211281793.db2.gz XXMNFZCEHJUMAD-UHFFFAOYSA-N -1 3 375.374 5.359 1 0 GKAFHM COc1ccccc1C1=Nc2c([O-])cccc2N[C@](C)(c2ccccc2OC)C1 ZINC000066251615 211001682 /nfs/dbraw/zinc/00/16/82/211001682.db2.gz PGMIQARBFZIBDJ-DEOSSOPVSA-N -1 3 388.467 5.261 1 0 GKAFHM Cc1c(C(=O)c2ccc(CN(C)C)cc2)oc2cc(-c3ccccc3)cc([O-])c12 ZINC000027523908 207326135 /nfs/dbraw/zinc/32/61/35/207326135.db2.gz ULFJINYDMKXQNP-UHFFFAOYSA-N -1 3 385.463 5.406 1 0 GKAFHM CC1(CN2C(=O)S/C(=C\c3ccc([O-])c(C(F)(F)F)c3)C2=O)CCCCC1 ZINC000029056328 207355401 /nfs/dbraw/zinc/35/54/01/207355401.db2.gz MADFJWDIMPOGOZ-GDNBJRDFSA-N -1 3 399.434 5.418 1 0 GKAFHM Cc1c(C(=O)c2cccc(C(F)(F)F)c2)oc2cc(-c3ccccc3)cc([O-])c12 ZINC000027520872 221652963 /nfs/dbraw/zinc/65/29/63/221652963.db2.gz NGOSRUQNEJYLDC-UHFFFAOYSA-N -1 3 396.364 6.364 1 0 GKAFHM [O-]c1cccc2[nH]c(-c3ccc(-c4ccc(-c5ccc(F)cc5)cc4)cc3)nc21 ZINC000073292184 222270061 /nfs/dbraw/zinc/27/00/61/222270061.db2.gz MECGWWCWIQTFNV-UHFFFAOYSA-N -1 3 380.422 6.409 1 0 GKAFHM C[C@]12CC[C@@H]3c4cc(C(F)(F)C(F)(F)F)c([O-])cc4CC[C@H]3[C@@H]1CC[C@@H]2O ZINC000013584019 210070035 /nfs/dbraw/zinc/07/00/35/210070035.db2.gz QWZICKHUNFYTFN-XSSYPUMDSA-N -1 3 390.392 5.263 1 0 GKAFHM C=C(c1ccccc1)c1c([O-])c2c(c3c1OC(C)(C)C=C3)O[C@H](C)[C@@H](C)C2=O ZINC000013433615 291143028 /nfs/dbraw/zinc/14/30/28/291143028.db2.gz CLZBUZYFEDJSCK-UKRRQHHQSA-N -1 3 376.452 5.238 1 0 biogenic,in-vitro GKAFHM CC(C)=CC[C@@H]1C(C)=CC[C@@H](c2ccccc2)[C@@H]1C(=O)c1c(O)cc([O-])cc1O ZINC000032296243 209191334 /nfs/dbraw/zinc/19/13/34/209191334.db2.gz AYPOOQWQTQIRFW-ZRCGQRJVSA-N -1 3 392.495 5.709 1 0 GKAFHM C/C=C(\C)c1cc(O)c(C)c2c1Oc1c(CO)c([O-])cc(/C(C)=C/C)c1C(=O)O2 ZINC000013328015 212117559 /nfs/dbraw/zinc/11/75/59/212117559.db2.gz DHFSUMFYDGKIBS-GNXRPPCSSA-N -1 3 396.439 5.070 1 0 GKAFHM C[C@]1(c2ccc(Cl)cc2)CC(c2ccc(Cl)cc2)=Nc2c([O-])cccc2N1 ZINC000066252759 205241443 /nfs/dbraw/zinc/24/14/43/205241443.db2.gz IJAFILGOJKBYDH-JOCHJYFZSA-N -1 3 397.305 6.551 1 0 GKAFHM O=c1[n-]c(-c2ccccc2Cl)nc2c3cc(Br)ccc3oc21 ZINC000084714635 205399340 /nfs/dbraw/zinc/39/93/40/205399340.db2.gz UGRPNQCFWPYERM-UHFFFAOYSA-N -1 3 375.609 5.165 1 0 in-vitro GKAFHM CC(C)(C)c1ccccc1Oc1ncccc1[N-]c1ncc(-c2ccccc2)o1 ZINC000096271732 211328471 /nfs/dbraw/zinc/32/84/71/211328471.db2.gz ZHZVZAGGDFISDO-UHFFFAOYSA-N -1 3 385.467 6.570 1 0 GKAFHM C[C@H]1[C@@H]2Cc3cc(Cl)c([O-])c(Cl)c3[C@@]1(C)CCN2Cc1ccccc1 ZINC000026816981 207319415 /nfs/dbraw/zinc/31/94/15/207319415.db2.gz VRJDMOMOIGTKNV-GTXQTCRKSA-N -1 3 376.327 5.423 1 0 GKAFHM O=C1C[C@H](c2ccc(Cl)cc2Cl)Cc2[n-]c3c(Cl)cccc3c(=O)c21 ZINC000027085435 207321848 /nfs/dbraw/zinc/32/18/48/207321848.db2.gz BYBVZTXLNMSLQJ-SECBINFHSA-N -1 3 392.669 5.401 1 0 GKAFHM O=C1C[C@@H](c2ccc(C(F)(F)F)cc2)Cc2[n-]c3cc(Cl)ccc3c(=O)c21 ZINC000027089964 207322868 /nfs/dbraw/zinc/32/28/68/207322868.db2.gz PXAFKDZQYIKOIX-NSHDSACASA-N -1 3 391.776 5.113 1 0 GKAFHM Cc1c(C)n([C@@H](C)c2ccccc2)c2nc(-c3ccc(Cl)cc3)[n-]c(=O)c12 ZINC000026502534 207314750 /nfs/dbraw/zinc/31/47/50/207314750.db2.gz DYWXNZMNTJKRLH-HNNXBMFYSA-N -1 3 377.875 5.271 1 0 GKAFHM CC(C)=CCC/C(C)=C/Cc1c([O-])cc(/C=C/c2cc(F)cc(F)c2)cc1O ZINC000084653031 208095240 /nfs/dbraw/zinc/09/52/40/208095240.db2.gz CXMBWYQWAMLOAS-MZYNZGBKSA-N -1 3 384.466 6.782 1 0 GKAFHM CC(C)[C@@H]1C([O-])=C(c2ccc3ccccc3c2)C(=O)N1Cc1cccc(F)c1 ZINC000101771984 208397138 /nfs/dbraw/zinc/39/71/38/208397138.db2.gz YJNNDPRQTIFXLD-JOCHJYFZSA-N -1 3 375.443 5.315 1 0 GKAFHM COc1cccc(C2=Nc3c([O-])cccc3N[C@](C)(c3cccc(OC)c3)C2)c1 ZINC000066251613 222139020 /nfs/dbraw/zinc/13/90/20/222139020.db2.gz YWEHTSGLMGDMSB-DEOSSOPVSA-N -1 3 388.467 5.261 1 0 GKAFHM CC[C@](C)(CCCC(C)C)CCc1ccc([O-])c(I)c1 ZINC000073389833 222270765 /nfs/dbraw/zinc/27/07/65/222270765.db2.gz JMPASBFNSADHMP-GOSISDBHSA-N -1 3 388.333 6.172 1 0 GKAFHM CC(C)=CCC/C(C)=C/Cc1c([O-])cc(/C=C/c2ccc(Cl)cc2)cc1O ZINC000084653004 222319373 /nfs/dbraw/zinc/31/93/73/222319373.db2.gz JPHGHFWMPFXVLV-OBOBVVSZSA-N -1 3 382.931 7.157 1 0 GKAFHM CC(C)=CCC/C(C)=C/COc1cc([O-])c2c(c1)Cc1cc(C)cc(O)c1C2=O ZINC000014760755 291144490 /nfs/dbraw/zinc/14/44/90/291144490.db2.gz ZAHZJSNPMSTJBM-LZYBPNLTSA-N -1 3 392.495 5.613 1 0 biogenic,in-vitro GKAFHM CCCC/C=C\CCCCCCCCCCCC(=O)c1c(O)cc([O-])cc1O ZINC000014817874 291147239 /nfs/dbraw/zinc/14/72/39/291147239.db2.gz STAYPJCQQIJWNF-WAYWQWQTSA-N -1 3 390.564 7.024 1 0 biogenic,in-vitro GKAFHM C/C=C(\C)c1cc(O)c(C)c(OC(=O)c2c(O)c(C)c([O-])cc2/C(C)=C/C)c1 ZINC000013309246 212117639 /nfs/dbraw/zinc/11/76/39/212117639.db2.gz MQRHCNRZGMQERA-INOXDZRUSA-N -1 3 382.456 5.486 1 0 GKAFHM CCC1=C(C)/C(=C/c2ccc(C(=O)Nc3ccc(O)cc3[O-])cc2)CCC1(C)C ZINC000040862166 205073730 /nfs/dbraw/zinc/07/37/30/205073730.db2.gz UWMPNTRWHQBBGH-XMHGGMMESA-N -1 3 391.511 6.280 1 0 GKAFHM CCCCCCC(C)(C)c1cc([O-])c2c(c1)OC(=O)C(C)(C)C1=C2C[C@@H](C)CC1 ZINC000059944379 205179562 /nfs/dbraw/zinc/17/95/62/205179562.db2.gz PZQJTPHAYBVYNQ-KRWDZBQOSA-N -1 3 398.587 7.159 1 0 GKAFHM [O-][C@](c1nc(-c2cc3ccccc3o2)cs1)(c1ccccc1)C(F)(F)F ZINC000061907202 205183967 /nfs/dbraw/zinc/18/39/67/205183967.db2.gz GDSKPWGPKFPAET-SFHVURJKSA-N -1 3 375.371 5.355 3 0 GKAFHM C[C@]12CC[C@@H]3c4cc(C=O)c([O-])cc4CC[C@H]3[C@@H]1CC[C@@]2(O)Cc1ccccc1 ZINC000072128603 211072287 /nfs/dbraw/zinc/07/22/87/211072287.db2.gz PXGXXXLWILIVFC-SCKNTPHJSA-N -1 3 390.523 5.035 1 0 GKAFHM Cc1cccc(Cl)c1NC(=O)c1ccc2nc([N-]c3ccncn3)sc2c1 ZINC000013536536 206979724 /nfs/dbraw/zinc/97/97/24/206979724.db2.gz IOOBCJICSNTUDK-UHFFFAOYSA-N -1 3 395.875 5.044 1 0 GKAFHM CCCCCCc1ccc(-c2ccc(C[NH2+]CCCP(=O)([O-])[O-])cc2)cc1 ZINC000027094101 207321975 /nfs/dbraw/zinc/32/19/75/207321975.db2.gz SHISURVONRMBAW-UHFFFAOYSA-N -1 3 389.476 5.134 1 0 GKAFHM O=C1c2c([O-])cccc2C(=Cc2ccc(C(F)(F)F)cc2)c2cccc(O)c21 ZINC000027331889 207323690 /nfs/dbraw/zinc/32/36/90/207323690.db2.gz ZZEXUVUYPKVGKU-UHFFFAOYSA-N -1 3 382.337 5.250 1 0 GKAFHM CCOP(=O)(Cc1ccc(-c2nc3cccc([O-])c3s2)cc1)OCC ZINC000027899696 207332508 /nfs/dbraw/zinc/33/25/08/207332508.db2.gz YIUOIHDJAXRGEZ-UHFFFAOYSA-N -1 3 377.402 5.435 1 0 GKAFHM CC(C)(C)OC(=O)Nc1ccc(OC(=O)Nc2cc(Cl)ccc2[O-])cc1 ZINC000027311519 207324332 /nfs/dbraw/zinc/32/43/32/207324332.db2.gz MZUWLTJFAUCRHP-UHFFFAOYSA-N -1 3 378.812 5.004 1 0 GKAFHM CC(C)=CCC/C(C)=C/Cc1c2oc(-c3cc(O)cc(O)c3)cc2ccc1[O-] ZINC000014610500 221313306 /nfs/dbraw/zinc/31/33/06/221313306.db2.gz CPDKCYSXZONWHC-FRKPEAEDSA-N -1 3 378.468 6.452 1 0 biogenic,in-vitro GKAFHM CC(C)(C)c1ccc([N-]c2nnc(-c3cnccc3CCc3ccncc3)o2)cc1 ZINC000014946587 221319346 /nfs/dbraw/zinc/31/93/46/221319346.db2.gz HDRMGLRNWDMPGT-UHFFFAOYSA-N -1 3 399.498 5.353 1 0 GKAFHM CCCCC/C=C\CC[C@H](O)CCCCCCCC(=O)Nc1ccccc1[O-] ZINC000071318160 222180619 /nfs/dbraw/zinc/18/06/19/222180619.db2.gz JLSUMCXIBPOCJG-LHFJYWTJSA-N -1 3 389.580 6.339 1 0 GKAFHM [O-]c1ccc2ccccc2c1-c1cc2c(c3ccccc31)=NC1(CCCCC1)N=2 ZINC000072139711 222211473 /nfs/dbraw/zinc/21/14/73/222211473.db2.gz UYYAMNZBOFSBGB-UHFFFAOYSA-N -1 3 378.475 5.279 1 0 GKAFHM CC(=O)c1c([O-])c(OCc2ccccc2)c2occc2c1OCc1ccccc1 ZINC000013682390 210079674 /nfs/dbraw/zinc/07/96/74/210079674.db2.gz LLIUIMCUXHPION-UHFFFAOYSA-N -1 3 388.419 5.499 1 0 GKAFHM CN1Cc2oc(/C=C/C(=O)[O-])cc2[C@H](c2ccc3c(c2)C(C)(C)CCC3(C)C)C1 ZINC000013560372 210068980 /nfs/dbraw/zinc/06/89/80/210068980.db2.gz VVYXHHKLSQVSJD-XSBJJCPUSA-N -1 3 393.527 5.304 1 0 GKAFHM