smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(=O)c1c([O-])c2c(c(C=O)c1O)O[C@]1(C)C[C@@H]3[C@H](C[C@@H]1C2)C3(C)C ZINC000072110355 203162634 /nfs/dbraw/zinc/16/26/34/203162634.db2.gz WGENKIVIZIDPKO-BREZWQAASA-N -1 1 344.407 3.489 1 0 EGAFMM O=C(c1ccccc1)c1ccc2c(c1[O-])NC1(CCCCC1)[C@H](O)O2 ZINC000028121013 202165244 /nfs/dbraw/zinc/16/52/44/202165244.db2.gz FECOUSKTUYSBGJ-LJQANCHMSA-N -1 1 339.391 3.449 1 0 EGAFMM C[C@@H]1CC[C@H](n2c([O-])cc(=O)n(CCc3ccc(Cl)cc3)c2=O)C1 ZINC000101678301 204018415 /nfs/dbraw/zinc/01/84/15/204018415.db2.gz FLQXRRHYRQYFCC-DOMZBBRYSA-N -1 1 348.830 3.252 1 0 EGAFMM O=c1[nH]c2ccc([N-]S(=O)(=O)c3ccc(Cl)cc3)cc2s1 ZINC000009560766 1291108835 /nfs/dbraw/zinc/10/88/35/1291108835.db2.gz HAOSBBSWFMWXCD-UHFFFAOYSA-N -1 1 340.813 3.044 1 0 EGAFMM O=C(CCc1ccccc1)c1ccc(C[C@@H]2SC(=O)[N-]C2=O)cc1 ZINC000001492459 201358826 /nfs/dbraw/zinc/35/88/26/201358826.db2.gz KMRWVKUAYIEHSE-KRWDZBQOSA-N -1 1 339.416 3.396 1 0 EGAFMM C[C@H]1CC[C@@H](n2c([O-])cc(=O)n(CCc3ccc(Cl)cc3)c2=O)C1 ZINC000101678311 204017730 /nfs/dbraw/zinc/01/77/30/204017730.db2.gz FLQXRRHYRQYFCC-SWLSCSKDSA-N -1 1 348.830 3.252 1 0 EGAFMM COc1ccc2oc(-c3c(OC)cccc3OC)cc(=O)c2c1[O-] ZINC000014756839 571722521 /nfs/dbraw/zinc/72/25/21/571722521.db2.gz BFXYIQRRGIMMSR-UHFFFAOYSA-N -1 1 328.320 3.191 1 0 endogenous,in-man EGAFMM O=C1[N-]C(=O)[C@H](Cc2ccc3c(c2)C[C@H](Cc2ccccc2)O3)S1 ZINC000026969446 202150471 /nfs/dbraw/zinc/15/04/71/202150471.db2.gz DTWCLKZUSOJSOU-RDJZCZTQSA-N -1 1 339.416 3.127 1 0 EGAFMM COc1cc(C=C2SC(=O)[N-]C2=O)cc(OC)c1OCC=C(C)C ZINC000028703433 202175767 /nfs/dbraw/zinc/17/57/67/202175767.db2.gz FYVZPQRLTNWOKC-NTEUORMPSA-N -1 1 349.408 3.373 1 0 EGAFMM C[C@H]1CCC[C@H]1n1c(=O)cc([O-])n(CCc2cccc(Cl)c2)c1=O ZINC000101678261 204018110 /nfs/dbraw/zinc/01/81/10/204018110.db2.gz JGCNZILWZBJOMI-SWLSCSKDSA-N -1 1 348.830 3.252 1 0 EGAFMM CCCCc1cc(C(=O)Nc2nn[n-]n2)nc(-c2cccc(C)c2)c1 ZINC000029315690 202184619 /nfs/dbraw/zinc/18/46/19/202184619.db2.gz KEIYEEUFVXXOLR-UHFFFAOYSA-N -1 1 336.399 3.165 1 0 EGAFMM C[C@@H]1CCC[C@@H]1n1c([O-])cc(=O)n(CCc2ccc(Cl)cc2)c1=O ZINC000101678319 204018671 /nfs/dbraw/zinc/01/86/71/204018671.db2.gz ZBMFHOJQGNDBJA-DOMZBBRYSA-N -1 1 348.830 3.252 1 0 EGAFMM O=C1[N-]C(=O)[C@H](Cc2ccc3c(c2)[C@H](Cc2ccccc2)CO3)S1 ZINC000026946929 202150416 /nfs/dbraw/zinc/15/04/16/202150416.db2.gz PGMCPWITEFNWAJ-PBHICJAKSA-N -1 1 339.416 3.299 1 0 EGAFMM CCCCCOC[C@H](CO[P@](=O)([O-])OC)SC(=O)CCC ZINC000027410067 202154981 /nfs/dbraw/zinc/15/49/81/202154981.db2.gz XJDLXFFHAMLUMZ-GFCCVEGCSA-N -1 1 342.394 3.385 1 0 EGAFMM COc1ccc2c(C(=O)c3cc(OC)c([O-])c(OC)c3)c[nH]c2c1 ZINC000035995471 202311639 /nfs/dbraw/zinc/31/16/39/202311639.db2.gz ZPZUSIUTOXRAIX-UHFFFAOYSA-N -1 1 327.336 3.130 1 0 EGAFMM CCCc1c(OCCCCCCc2nnn[n-]2)ccc(C(C)=O)c1O ZINC000005844347 1443749093 /nfs/dbraw/zinc/74/90/93/1443749093.db2.gz WOXRHRBPWQWPSP-UHFFFAOYSA-N -1 1 346.431 3.242 1 0 EGAFMM C[C@@H]1CC[C@]2(C)C(C(=O)[O-])=CCC[C@@H]2[C@@]1(C)CCC1=CC(=O)O[C@@H]1O ZINC000013484129 560217341 /nfs/dbraw/zinc/21/73/41/560217341.db2.gz JMRXLJIRIMJFBW-LTMKFNFZSA-N -1 1 348.439 3.432 1 0 biogenic,in-vitro EGAFMM O=C(CCc1ccccc1)c1ccc(C[C@H]2SC(=O)[N-]C2=O)cc1 ZINC000003797156 210075131 /nfs/dbraw/zinc/07/51/31/210075131.db2.gz KMRWVKUAYIEHSE-QGZVFWFLSA-N -1 1 339.416 3.396 1 0 EGAFMM COc1cc(-c2oc3cc(=O)cc([O-])c-3cc2O)cc(OC)c1O ZINC000000897714 209694043 /nfs/dbraw/zinc/69/40/43/209694043.db2.gz KZMACGJDUUWFCH-UHFFFAOYSA-O -1 1 331.300 3.221 1 0 biogenic,in-man EGAFMM COc1ccc(-c2coc3cc(OC)cc(=O)c-3c2[O-])c(OC)c1 ZINC000014759004 560225411 /nfs/dbraw/zinc/22/54/11/560225411.db2.gz CFHCVJYTPSPHJZ-UHFFFAOYSA-N -1 1 328.320 3.191 1 0 biogenic,in-vitro EGAFMM COc1ccc(-c2coc3cc(OC)cc([O-])c3c2=O)c(OC)c1 ZINC000014759004 560225413 /nfs/dbraw/zinc/22/54/13/560225413.db2.gz CFHCVJYTPSPHJZ-UHFFFAOYSA-N -1 1 328.320 3.191 1 0 biogenic,in-vitro EGAFMM O=C1[N-]C(=O)C(=Cc2ccc(-c3ccc4c(c3)COC4=O)s2)S1 ZINC000073222400 216367150 /nfs/dbraw/zinc/36/71/50/216367150.db2.gz XUXRJYXQJSEUOO-AWNIVKPZSA-N -1 1 343.385 3.409 1 0 EGAFMM CC(=O)Nc1ccccc1-c1ccc(C=C2SC(=O)[N-]C2=O)o1 ZINC000035812605 213049942 /nfs/dbraw/zinc/04/99/42/213049942.db2.gz RFEJSTZTAOFVTL-ZSOIEALJSA-N -1 1 328.349 3.229 1 0 EGAFMM N=c1oc2cc([O-])ccc2cc1C(=O)Nc1nc2ccccc2s1 ZINC000004949721 210337262 /nfs/dbraw/zinc/33/72/62/210337262.db2.gz IMESAHYFMKGJJU-UHFFFAOYSA-N -1 1 337.360 3.480 1 0 EGAFMM Cc1ccc(-c2cn(-c3cc4ccc([O-])c(C)c4oc3=O)nn2)cc1 ZINC000053293467 214175286 /nfs/dbraw/zinc/17/52/86/214175286.db2.gz PGZAJYUCXPRFLG-UHFFFAOYSA-N -1 1 333.347 3.363 1 0 EGAFMM CC1(C)C[C@H](O)C[C@@](C)(CNC(=O)c2cc(Cl)ccc2[O-])C1 ZINC000003596334 210062246 /nfs/dbraw/zinc/06/22/46/210062246.db2.gz MABXOADFGGRCQX-YVEFUNNKSA-N -1 1 325.836 3.353 1 0 EGAFMM CC(C)/C=C/c1c(O)cc(/C=C/C2=CC(=O)OC2CC(=O)[O-])cc1O ZINC000103214711 219271950 /nfs/dbraw/zinc/27/19/50/219271950.db2.gz CFGAXJGTRRBMTC-OYVZAROOSA-N -1 1 344.363 3.107 1 0 EGAFMM COC(=O)c1cccc(-c2ccc(C=C3SC(=O)[N-]C3=O)o2)c1 ZINC000040762893 213385270 /nfs/dbraw/zinc/38/52/70/213385270.db2.gz BXSKOZDWOOMDOY-JYRVWZFOSA-N -1 1 329.333 3.057 1 0 EGAFMM CC1(C)Oc2ccc([C@@H]3CC(=O)c4ccc([O-])cc4O3)cc2C[C@@H]1O ZINC000072106473 216009243 /nfs/dbraw/zinc/00/92/43/216009243.db2.gz KFJHLYOLDWDIBO-HKUYNNGSSA-N -1 1 340.375 3.173 1 0 EGAFMM COc1cc(=O)c2c([O-])cc(-c3c(OC)cccc3OC)oc-2c1 ZINC000014756902 560225491 /nfs/dbraw/zinc/22/54/91/560225491.db2.gz SYNMHBLAWSMSHJ-UHFFFAOYSA-N -1 1 328.320 3.191 1 0 biogenic,in-vitro EGAFMM COc1cc([O-])c2c(=O)cc(-c3c(OC)cccc3OC)oc2c1 ZINC000014756902 560225493 /nfs/dbraw/zinc/22/54/93/560225493.db2.gz SYNMHBLAWSMSHJ-UHFFFAOYSA-N -1 1 328.320 3.191 1 0 biogenic,in-vitro EGAFMM O=C(NC12CC3CC(CC(C3)C1)C2)c1cc(=O)c2cccc(O)c2[n-]1 ZINC000073198811 216361915 /nfs/dbraw/zinc/36/19/15/216361915.db2.gz DMCCQLDCVFXMLL-UHFFFAOYSA-N -1 1 338.407 3.345 1 0 EGAFMM N=C(N)c1cncc(-c2ccc([C@H]3CC[C@H](CC(=O)[O-])CC3)cc2)n1 ZINC000101581798 219142194 /nfs/dbraw/zinc/14/21/94/219142194.db2.gz MILPMQNFJAVVSJ-BETUJISGSA-N -1 1 338.411 3.176 1 0 EGAFMM CCc1ccc2[n-]cc(S(=O)(=O)c3ccc(F)cc3)c(=O)c2c1 ZINC000004169861 210138757 /nfs/dbraw/zinc/13/87/57/210138757.db2.gz GHSPXFYJJVBUFR-UHFFFAOYSA-N -1 1 331.368 3.062 1 0 EGAFMM CCc1ccc2[n-]cc(S(=O)(=O)c3ccc(C)cc3)c(=O)c2c1 ZINC000004169860 210138253 /nfs/dbraw/zinc/13/82/53/210138253.db2.gz NGAOEHAGYZHMBL-UHFFFAOYSA-N -1 1 327.405 3.232 1 0 EGAFMM O=C1[N-]C(=S)NC1=Cc1ccc(-c2cc(=O)c3ccccc3o2)cc1 ZINC000038494146 213212287 /nfs/dbraw/zinc/21/22/87/213212287.db2.gz WIRLUMQLKBGMFR-ZROIWOOFSA-N -1 1 348.383 3.217 1 0 EGAFMM CCc1cc(=O)oc2nc(-c3ccc(C(F)(F)F)cc3)[n-]c(=O)c12 ZINC000066076796 215006681 /nfs/dbraw/zinc/00/66/81/215006681.db2.gz PRCHVHHSRHWAIW-UHFFFAOYSA-N -1 1 336.269 3.125 1 0 EGAFMM COc1cccc(C(=O)C=C([O-])C(=O)Nc2ccc(C)cc2Cl)c1 ZINC000101778295 219164054 /nfs/dbraw/zinc/16/40/54/219164054.db2.gz ARHBIUGPTUYNDM-UHFFFAOYSA-N -1 1 345.782 3.438 3 0 EGAFMM C[C@@H](c1c([O-])[nH]c2ccccc2c1=O)[C@]1(C)CC[C@H](O)C(C)(C)O1 ZINC000005890133 452908148 /nfs/dbraw/zinc/90/81/48/452908148.db2.gz FNNBYKQCHDQXOO-KLRAXDNASA-N -1 1 331.412 3.046 1 0 in-vitro EGAFMM C[C@@H](c1c([O-])c2ccccc2[nH]c1=O)[C@]1(C)CC[C@H](O)C(C)(C)O1 ZINC000005890133 452908150 /nfs/dbraw/zinc/90/81/50/452908150.db2.gz FNNBYKQCHDQXOO-KLRAXDNASA-N -1 1 331.412 3.046 1 0 in-vitro EGAFMM COc1cc2oc(=O)ccc2cc1-c1c([O-])ccc2ccc(=O)oc21 ZINC000013482053 290992776 /nfs/dbraw/zinc/99/27/76/290992776.db2.gz FPNXOLDQQJUBJG-UHFFFAOYSA-N -1 1 336.299 3.281 1 0 biogenic,in-vitro EGAFMM O=C([O-])c1cnn(-c2nc3cc(Cl)c(C(F)(F)F)cc3[nH]2)c1 ZINC000066128583 215015228 /nfs/dbraw/zinc/01/52/28/215015228.db2.gz UIQBWHCJBOIWNK-UHFFFAOYSA-N -1 1 330.653 3.119 1 0 EGAFMM CCCCCSc1nc2nc(Br)sc2c(=O)[n-]1 ZINC000028569011 202172649 /nfs/dbraw/zinc/17/26/49/202172649.db2.gz IUTOTQPIBXZAKX-UHFFFAOYSA-N -1 1 334.264 3.424 1 0 EGAFMM O=S(=O)(c1nc2cc(Cl)ccc2[n-]1)C(F)(F)C(F)(F)F ZINC000027850664 202160793 /nfs/dbraw/zinc/16/07/93/202160793.db2.gz KNMNLLZJMJBSEE-UHFFFAOYSA-N -1 1 334.653 3.145 1 0 EGAFMM COc1c(OC(C)=O)cc2oc(-c3ccccc3)cc(=O)c2c1[O-] ZINC000028334160 202168949 /nfs/dbraw/zinc/16/89/49/202168949.db2.gz JOBXQUQTWHMPER-UHFFFAOYSA-N -1 1 326.304 3.100 1 0 EGAFMM COc1c(OC(C)=O)cc2oc(-c3ccccc3)cc([O-])c-2c1=O ZINC000028334160 202168955 /nfs/dbraw/zinc/16/89/55/202168955.db2.gz JOBXQUQTWHMPER-UHFFFAOYSA-N -1 1 326.304 3.100 1 0 EGAFMM COc1cc(=O)c2c([O-])c(OC)c(-c3ccccc3)oc-2c1OC ZINC000014757330 201058613 /nfs/dbraw/zinc/05/86/13/201058613.db2.gz GMKBLHXKYVSJSF-UHFFFAOYSA-N -1 1 328.320 3.191 1 0 EGAFMM COc1cc([O-])c2c(=O)c(OC)c(-c3ccccc3)oc2c1OC ZINC000014757330 201058616 /nfs/dbraw/zinc/05/86/16/201058616.db2.gz GMKBLHXKYVSJSF-UHFFFAOYSA-N -1 1 328.320 3.191 1 0 EGAFMM O=C1[N-]C(=O)[C@@H](Cc2ccc3c(c2)CC2(CCCCC2)CO3)S1 ZINC000026975219 202149838 /nfs/dbraw/zinc/14/98/38/202149838.db2.gz ZTOLXNSBLRVGRZ-OAHLLOKOSA-N -1 1 331.437 3.466 1 0 EGAFMM CC(C)/C=C/c1c(O)cc(/C=C/C2=CC(=O)OC2CC(=O)[O-])cc1O ZINC000103214709 204067042 /nfs/dbraw/zinc/06/70/42/204067042.db2.gz CFGAXJGTRRBMTC-LZOFVBHYSA-N -1 1 344.363 3.107 1 0 EGAFMM COc1cc2c(cc1OC)-c1n[nH]c(-c3ccc(C(=O)[O-])cc3)c1C2 ZINC000028954284 202179533 /nfs/dbraw/zinc/17/95/33/202179533.db2.gz BFQHFSRDZYWKHR-UHFFFAOYSA-N -1 1 336.347 3.363 1 0 EGAFMM CC1(C)Oc2ccc([C@@H]3CC(=O)c4ccc([O-])cc4O3)cc2C[C@H]1O ZINC000072106472 203162503 /nfs/dbraw/zinc/16/25/03/203162503.db2.gz KFJHLYOLDWDIBO-PKOBYXMFSA-N -1 1 340.375 3.173 1 0 EGAFMM C[C@H]1CCC[C@@H]1n1c(=O)cc([O-])n(CCc2cccc(Cl)c2)c1=O ZINC000101678222 204018031 /nfs/dbraw/zinc/01/80/31/204018031.db2.gz JGCNZILWZBJOMI-WFASDCNBSA-N -1 1 348.830 3.252 1 0 EGAFMM O=C1[N-]C(=O)[C@@H](Cc2ccc3c(c2)[C@H](c2ccccc2)CO3)S1 ZINC000026976702 202150125 /nfs/dbraw/zinc/15/01/25/202150125.db2.gz KWZYJBJJQOUSQR-GOEBONIOSA-N -1 1 325.389 3.105 1 0 EGAFMM CCCc1ccc(-c2cc(Cl)cc(C(=O)Nc3nn[n-]n3)n2)cc1 ZINC000029316631 202184461 /nfs/dbraw/zinc/18/44/61/202184461.db2.gz MJFQUANLSLPZCN-UHFFFAOYSA-N -1 1 342.790 3.120 1 0 EGAFMM CCCN1CNc2c(c(=O)[n-]c(=S)n2CCc2cccc(C)c2)C1 ZINC000036380657 202323556 /nfs/dbraw/zinc/32/35/56/202323556.db2.gz FBTBESDYRPNJJO-UHFFFAOYSA-N -1 1 344.484 3.052 1 0 EGAFMM O=C1[N-]C(=O)[C@H](Cc2ccc3c(c2)[C@H](c2ccccc2)CO3)S1 ZINC000026976708 202150380 /nfs/dbraw/zinc/15/03/80/202150380.db2.gz KWZYJBJJQOUSQR-HOCLYGCPSA-N -1 1 325.389 3.105 1 0 EGAFMM C[C@@H]1CC[C@@H](n2c(=O)cc([O-])n(CCc3cccc(Cl)c3)c2=O)C1 ZINC000101678251 204017537 /nfs/dbraw/zinc/01/75/37/204017537.db2.gz PROGJMDSZVGORE-IUODEOHRSA-N -1 1 348.830 3.252 1 0 EGAFMM COc1ccc2c(c1)c1c(n2C)CCC[C@@H]1[N-]C(=O)C(F)(F)F ZINC000029339820 202186017 /nfs/dbraw/zinc/18/60/17/202186017.db2.gz LICPIXRGSLPNTI-NSHDSACASA-N -1 1 326.318 3.243 1 0 EGAFMM CC(=O)c1c([O-])c2c(c(C=O)c1O)O[C@]1(C)[C@@H]3C[C@H](C[C@@H]1C2)C3(C)C ZINC000072109039 203162797 /nfs/dbraw/zinc/16/27/97/203162797.db2.gz MFMSAHHIRZNDEY-QRKUMSLKSA-N -1 1 344.407 3.489 1 0 EGAFMM O=c1c2ccc([O-])cc2nc(-c2ccc(O)cc2)n1-c1ccc(O)cc1 ZINC000012353825 211354170 /nfs/dbraw/zinc/35/41/70/211354170.db2.gz AKLLWOBSHZXVLR-UHFFFAOYSA-N -1 1 346.342 3.170 1 0 EGAFMM CCCN1CNc2c(c(=O)[n-]c(=S)n2CCc2ccc(C)cc2)C1 ZINC000036380598 213091755 /nfs/dbraw/zinc/09/17/55/213091755.db2.gz IRLSRHULGMDHPH-UHFFFAOYSA-N -1 1 344.484 3.052 1 0 EGAFMM C[C@@H](c1c([O-])[nH]c2ccccc2c1=O)[C@@]1(C)CC[C@H](O)C(C)(C)O1 ZINC000005890136 452908074 /nfs/dbraw/zinc/90/80/74/452908074.db2.gz FNNBYKQCHDQXOO-NXPJVHOHSA-N -1 1 331.412 3.046 1 0 in-vitro EGAFMM C[C@@H](c1c([O-])c2ccccc2[nH]c1=O)[C@@]1(C)CC[C@H](O)C(C)(C)O1 ZINC000005890136 452908079 /nfs/dbraw/zinc/90/80/79/452908079.db2.gz FNNBYKQCHDQXOO-NXPJVHOHSA-N -1 1 331.412 3.046 1 0 in-vitro EGAFMM COc1ccc(-c2coc3cc(OC)c(OC)c([O-])c3c2=O)cc1 ZINC000014759265 560225662 /nfs/dbraw/zinc/22/56/62/560225662.db2.gz WPAFRCVVAONVFD-UHFFFAOYSA-N -1 1 328.320 3.191 1 0 biogenic,in-vitro EGAFMM CC(C)=CCc1c([O-])ccc2c1O[C@H](c1ccc(O)cc1)[C@@H](O)C2=O ZINC000039560090 213241439 /nfs/dbraw/zinc/24/14/39/213241439.db2.gz KZFZDYGSHDBMJU-RBUKOAKNSA-N -1 1 340.375 3.284 1 0 EGAFMM COc1cc(=O)c2c([O-])cc(-c3cccc(OC)c3OC)oc-2c1 ZINC000014756807 560225446 /nfs/dbraw/zinc/22/54/46/560225446.db2.gz UQCFFWBHEHCUQF-UHFFFAOYSA-N -1 1 328.320 3.191 1 0 biogenic,in-vitro EGAFMM COc1cc([O-])c2c(=O)cc(-c3cccc(OC)c3OC)oc2c1 ZINC000014756807 560225448 /nfs/dbraw/zinc/22/54/48/560225448.db2.gz UQCFFWBHEHCUQF-UHFFFAOYSA-N -1 1 328.320 3.191 1 0 biogenic,in-vitro EGAFMM COc1ccc(-c2cn(-c3cc4ccc([O-])c(C)c4oc3=O)nn2)cc1 ZINC000053312735 214176409 /nfs/dbraw/zinc/17/64/09/214176409.db2.gz ZNPLUKGXNHJAHM-UHFFFAOYSA-N -1 1 349.346 3.063 1 0 EGAFMM Cc1cc(Cc2c(C)cc(OC[P@](=O)([O-])O)cc2C)ccc1O ZINC000040422758 213301299 /nfs/dbraw/zinc/30/12/99/213301299.db2.gz OYZZBRHSILKBDZ-UHFFFAOYSA-N -1 1 336.324 3.422 1 0 EGAFMM COc1ccc(-c2coc3c(OC)c(OC)cc([O-])c3c2=O)cc1 ZINC000002566760 560188053 /nfs/dbraw/zinc/18/80/53/560188053.db2.gz WVKDAMAQNQRJFP-UHFFFAOYSA-N -1 1 328.320 3.191 3 0 in-vitro EGAFMM COc1ccccc1-c1cc(=O)c2c([O-])cc(OC)c(OC)c2o1 ZINC000014756961 560225514 /nfs/dbraw/zinc/22/55/14/560225514.db2.gz AJMNTEFGXPRZHG-UHFFFAOYSA-N -1 1 328.320 3.191 1 0 biogenic,in-vitro EGAFMM COc1cc(C)c(S(=O)(=O)[N-]c2cnc3ccccn23)c(C)c1C ZINC000073199357 216363867 /nfs/dbraw/zinc/36/38/67/216363867.db2.gz ADWYCUIPHOBTBI-UHFFFAOYSA-N -1 1 345.424 3.069 1 0 EGAFMM COc1cc2oc(-c3ccc(OC)c(O)c3OC)c(C=O)c2c([O-])c1 ZINC000015117905 560228515 /nfs/dbraw/zinc/22/85/15/560228515.db2.gz XDUYDNPZEINTJY-UHFFFAOYSA-N -1 1 344.319 3.349 1 0 biogenic,in-vitro EGAFMM Cc1ccc(-c2cc3c(ncnc3NC[P@](=O)([O-])O)s2)cc1 ZINC000098209645 219087445 /nfs/dbraw/zinc/08/74/45/219087445.db2.gz XFTKJMGEXNVSAO-UHFFFAOYSA-N -1 1 335.325 3.214 1 0 in-vitro EGAFMM CC(=O)N(C(C)=O)c1ccc(-c2cc([O-])c3c(=O)cccc-3o2)cc1 ZINC000103143173 219262127 /nfs/dbraw/zinc/26/21/27/219262127.db2.gz ZVIYCKBPDXAKNR-UHFFFAOYSA-N -1 1 337.331 3.065 1 0 EGAFMM CC(=O)N(C(C)=O)c1ccc(-c2cc(=O)c3c([O-])cccc3o2)cc1 ZINC000103143173 219262130 /nfs/dbraw/zinc/26/21/30/219262130.db2.gz ZVIYCKBPDXAKNR-UHFFFAOYSA-N -1 1 337.331 3.065 1 0 EGAFMM CC(=O)c1c2oc3c(c2c([O-])c(C)c1O)c(O)c(C)c(O)c3C(C)=O ZINC000003197694 560188748 /nfs/dbraw/zinc/18/87/48/560188748.db2.gz ITNAPFQWGONXRC-UHFFFAOYSA-N -1 1 344.319 3.430 1 0 in-vitro EGAFMM CCOC(=O)CS(=O)(=O)[N-]c1c(C(C)C)cccc1C(C)C ZINC000026741509 1291279487 /nfs/dbraw/zinc/27/94/87/1291279487.db2.gz JYPJOIKYJVVNGV-UHFFFAOYSA-N -1 1 327.446 3.238 1 0 EGAFMM Nc1nc(=S)[n-]c(C(=O)Nc2nccs2)c1-c1ccccc1 ZINC000001620585 452673076 /nfs/dbraw/zinc/67/30/76/452673076.db2.gz PTYLERCAUFDJHZ-UHFFFAOYSA-N -1 1 329.410 3.097 1 0 EGAFMM Cc1ccc(S(=O)(=O)c2cnc3c(F)cc(F)cc3c2[O-])cc1 ZINC000004949957 210337675 /nfs/dbraw/zinc/33/76/75/210337675.db2.gz PSWVTUQWBZGYRI-UHFFFAOYSA-N -1 1 335.331 3.360 1 0 EGAFMM CSc1ccc(-c2ccc(/C=C3/NC(=S)[N-]C3=O)s2)cc1 ZINC000103224332 219272686 /nfs/dbraw/zinc/27/26/86/219272686.db2.gz OTBQUMUXECMUHW-XYOKQWHBSA-N -1 1 332.475 3.482 1 0 EGAFMM COc1cc(C(=O)c2c[nH]c(-c3ccc(C)cc3)n2)cc(OC)c1[O-] ZINC000072108580 216010026 /nfs/dbraw/zinc/01/00/26/216010026.db2.gz ZJJLEXPHVSKNNJ-UHFFFAOYSA-N -1 1 338.363 3.339 1 0 EGAFMM O=C(Nc1cccc2c1[C@H]1CCCCN1C2=O)Nc1ncccc1[O-] ZINC000095573842 218438521 /nfs/dbraw/zinc/43/85/21/218438521.db2.gz FYBVVRIGUJAAOT-CYBMUJFWSA-N -1 1 338.367 3.112 1 0 EGAFMM COc1cc(-c2c([O-])c(C=O)cc3cc(OC)c(O)cc32)ccc1O ZINC000014883501 560227380 /nfs/dbraw/zinc/22/73/80/560227380.db2.gz FEHGMZDBZVCEBR-UHFFFAOYSA-N -1 1 340.331 3.453 1 0 biogenic,in-vitro EGAFMM CCCN1CNc2c(c(=O)[n-]c(=S)n2CCCc2ccccc2)C1 ZINC000036380758 213091560 /nfs/dbraw/zinc/09/15/60/213091560.db2.gz JIFVSPIGULHSOV-UHFFFAOYSA-N -1 1 344.484 3.134 1 0 EGAFMM COc1ccc(OC)c(-c2cc([O-])c3c(=O)cc(OC)cc-3o2)c1 ZINC000014756835 560225436 /nfs/dbraw/zinc/22/54/36/560225436.db2.gz NDJRQOXSFHAYMY-UHFFFAOYSA-N -1 1 328.320 3.191 1 0 biogenic,in-vitro EGAFMM COc1ccc(OC)c(-c2cc(=O)c3c([O-])cc(OC)cc3o2)c1 ZINC000014756835 560225437 /nfs/dbraw/zinc/22/54/37/560225437.db2.gz NDJRQOXSFHAYMY-UHFFFAOYSA-N -1 1 328.320 3.191 1 0 biogenic,in-vitro EGAFMM COc1ccc(Oc2cc([O-])c3c(=O)c(OC)c(OC)cc-3o2)cc1 ZINC000070454293 560048488 /nfs/dbraw/zinc/04/84/88/560048488.db2.gz XXSJULHKLZWJCT-UHFFFAOYSA-N -1 1 344.319 3.317 1 0 biogenic,in-vitro EGAFMM COc1ccc(Oc2cc(=O)c3c([O-])c(OC)c(OC)cc3o2)cc1 ZINC000070454293 560048489 /nfs/dbraw/zinc/04/84/89/560048489.db2.gz XXSJULHKLZWJCT-UHFFFAOYSA-N -1 1 344.319 3.317 1 0 biogenic,in-vitro EGAFMM CCOc1ccccc1NC(=O)CC([O-])(C(F)(F)F)C(F)(F)F ZINC000000341123 452566906 /nfs/dbraw/zinc/56/69/06/452566906.db2.gz VZRFWHSQVYMLMR-UHFFFAOYSA-N -1 1 345.239 3.270 3 0 EGAFMM C[C@]12CC[C@@H]3c4cc(C=O)c([O-])c(C=O)c4CC[C@H]3[C@@H]1CCC2=O ZINC000072128604 216019842 /nfs/dbraw/zinc/01/98/42/216019842.db2.gz HIPDHGJUSBVLKZ-ACNBBOPNSA-N -1 1 326.392 3.442 1 0 EGAFMM O=c1cc([O-])oc2c3c(n(-c4ccccc4)c(=O)c12)CCCCCC3 ZINC000008855144 211012116 /nfs/dbraw/zinc/01/21/16/211012116.db2.gz IVBPGSDWVLIPRO-UHFFFAOYSA-N -1 1 337.375 3.309 1 0 EGAFMM COc1ccc(-c2cc(=O)c3c([O-])cc(OC)c(OC)c3o2)cc1 ZINC000014757481 560099487 /nfs/dbraw/zinc/09/94/87/560099487.db2.gz RRZRJBICWWNHRB-UHFFFAOYSA-N -1 1 328.320 3.191 1 0 endogenous,in-man EGAFMM CCCN1CNc2c(c(=O)[n-]c(=S)n2CCc2ccccc2C)C1 ZINC000036380463 213092112 /nfs/dbraw/zinc/09/21/12/213092112.db2.gz GBMZHLRNFFQSQR-UHFFFAOYSA-N -1 1 344.484 3.052 1 0 EGAFMM