smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc([C@@H]2SC(=N)Nc3c2c(C)nn3C(=O)c2ccccc2[O-])cc1 ZINC000006483949 204179364 /nfs/dbraw/zinc/17/93/64/204179364.db2.gz QBIUUJPBCDSNOS-KRWDZBQOSA-N -1 1 394.456 3.777 1 0 GHAFMM COc1ccc(N2C(=O)O/C(=C\c3ccc([O-])c(Br)c3)C2=O)cc1 ZINC000082157964 205389951 /nfs/dbraw/zinc/38/99/51/205389951.db2.gz OWGAPDFRBPGCFE-DHDCSXOGSA-N -1 1 390.189 3.688 1 0 GHAFMM COc1cc(N)ccc1-c1nc2s[n-]c(-c3c(F)cccc3F)c-2c(=O)n1 ZINC000084633784 205397426 /nfs/dbraw/zinc/39/74/26/205397426.db2.gz KKCDZYUHCUUMCQ-UHFFFAOYSA-N -1 1 386.383 3.583 1 0 GHAFMM CCC(=O)N1CCc2cc(S(=O)(=O)[N-]c3cccc4c3CCCC4)ccc21 ZINC000004884413 204087011 /nfs/dbraw/zinc/08/70/11/204087011.db2.gz OAKGVFUOQJLNLX-UHFFFAOYSA-N -1 1 384.501 3.665 1 0 GHAFMM O=c1c2nc3cc(Br)sc3c-2c[n-]n1Cc1ccccc1F ZINC000036379075 205015181 /nfs/dbraw/zinc/01/51/81/205015181.db2.gz SFUTZABIUOKDNQ-UHFFFAOYSA-N -1 1 378.226 3.889 1 0 GHAFMM O=c1c2[n-]c3cc(Br)sc3c2cnn1Cc1ccccc1F ZINC000036379075 205015185 /nfs/dbraw/zinc/01/51/85/205015185.db2.gz SFUTZABIUOKDNQ-UHFFFAOYSA-N -1 1 378.226 3.889 1 0 GHAFMM Cc1cc(Br)c(-c2ccc(/C=C3/NC(=S)[N-]C3=O)o2)cc1C ZINC000001200687 203894848 /nfs/dbraw/zinc/89/48/48/203894848.db2.gz AHHKOSLMCOJMHO-NTUHNPAUSA-N -1 1 377.263 3.671 1 0 GHAFMM CCCc1cc(=O)oc2c3c(c(C(=O)[C@@H](C)CC)c([O-])c12)O[C@H](C(C)(C)O)C3 ZINC000014584371 574413484 /nfs/dbraw/zinc/41/34/84/574413484.db2.gz KTJYLXIAFCVVBF-FZMZJTMJSA-N -1 1 388.460 3.754 1 0 endogenous,in-man GHAFMM O=C([O-])c1cccc(Oc2ccc(N(Cc3c[nH]cn3)Cc3cnc[nH]3)cc2)c1 ZINC000026991389 581102049 /nfs/dbraw/zinc/10/20/49/581102049.db2.gz VYTOVOSIUOHHGV-UHFFFAOYSA-N -1 1 389.415 3.830 1 0 GHAFMM Cc1cc(=O)c(-c2nnc([N-]c3ccccc3F)s2)nn1-c1ccccc1 ZINC000038244851 205036545 /nfs/dbraw/zinc/03/65/45/205036545.db2.gz FVGCUXYGRZXCNX-UHFFFAOYSA-N -1 1 379.420 3.942 1 0 GHAFMM O=S(=O)([N-]c1ccc(C(F)(F)F)cc1)c1ccc2sc(CO)nc2c1 ZINC000034641515 204971094 /nfs/dbraw/zinc/97/10/94/204971094.db2.gz FFUUZGDUPIJXJV-UHFFFAOYSA-N -1 1 388.392 3.608 1 0 GHAFMM CCCc1cc(=O)oc2c(C(=O)[C@H](C)CC)c([O-])c3c(c12)O[C@@H](C(C)(C)O)C3 ZINC000013429539 571701274 /nfs/dbraw/zinc/70/12/74/571701274.db2.gz YVCSPVUIXKMOLW-BXUZGUMPSA-N -1 1 388.460 3.754 1 0 endogenous,in-man GHAFMM Cc1occ(-c2c([O-])cc3oc(-c4ccccc4)cc(=O)c3c2O)c(=O)c1O ZINC000095486324 291133746 /nfs/dbraw/zinc/13/37/46/291133746.db2.gz JOIFFCDJRAJYJI-UHFFFAOYSA-N -1 1 378.336 3.505 1 0 biogenic,in-vitro GHAFMM C[C@@]1(c2ccccc2)Cc2cc(OCc3nn[n-]n3)c(Cl)c(Cl)c2C1=O ZINC000060265966 205180363 /nfs/dbraw/zinc/18/03/63/205180363.db2.gz SNALGOAYJQTRJN-SFHVURJKSA-N -1 1 389.242 3.782 1 0 GHAFMM CCCCNC(=O)C(NC(=O)c1cccc2ccccc21)=C([O-])c1ccccc1 ZINC000072140857 205309399 /nfs/dbraw/zinc/30/93/99/205309399.db2.gz YXHBPIQUGNPKAA-OAQYLSRUSA-N -1 1 388.467 3.737 3 0 GHAFMM O=C1O/C(=C\c2ccc([O-])c(Br)c2)C(=O)N1c1ccc(Cl)nc1 ZINC000084618970 205396511 /nfs/dbraw/zinc/39/65/11/205396511.db2.gz OZVSBOPJUNGMSQ-SDQBBNPISA-N -1 1 395.596 3.727 1 0 GHAFMM CCCc1cc(=O)oc2c(C(=O)[C@H](C)CC)c([O-])c3c(c12)O[C@H](C(C)(C)O)C3 ZINC000013429543 571701382 /nfs/dbraw/zinc/70/13/82/571701382.db2.gz YVCSPVUIXKMOLW-RISCZKNCSA-N -1 1 388.460 3.754 1 0 endogenous,in-man GHAFMM CCC(=O)c1ccc(F)c([C@@H]2C[C@H]2NC(=O)Nc2ccc(Cl)cn2)c1[O-] ZINC000005964803 204160402 /nfs/dbraw/zinc/16/04/02/204160402.db2.gz LSOMQLHUCGDDFP-DGCLKSJQSA-N -1 1 377.803 3.850 1 0 GHAFMM Cc1ccc([N-]S(=O)(=O)c2cc3c(cc2NC(C)C)NC(=O)CC3)cc1C ZINC000073196706 205355644 /nfs/dbraw/zinc/35/56/44/205355644.db2.gz CAPFLYHFMYQPBI-UHFFFAOYSA-N -1 1 387.505 3.809 1 0 GHAFMM O=C1[N-]C(=S)SC1=Cc1ccc2c(c1)N(Cc1ccccc1)C(=O)CO2 ZINC000028883126 207351753 /nfs/dbraw/zinc/35/17/53/207351753.db2.gz KTQTXGKMUFUSOE-SXGWCWSVSA-N -1 1 382.466 3.941 1 0 GHAFMM COc1ccc(N2C=C(c3ccccc3)[C@H]3c4n[n-]c(=S)n4C=N[C@H]32)cc1 ZINC000098084932 208367470 /nfs/dbraw/zinc/36/74/70/208367470.db2.gz GTXQUBAOHMTCML-MSOLQXFVSA-N -1 1 375.457 3.810 1 0 GHAFMM CCCc1cc(=O)oc2c3c(c(C(=O)CC(C)C)c([O-])c12)O[C@@H](C(C)(C)O)C3 ZINC000014586018 571712873 /nfs/dbraw/zinc/71/28/73/571712873.db2.gz KYKWIMFWAYVDJI-OAHLLOKOSA-N -1 1 388.460 3.754 1 0 endogenous,in-man GHAFMM CCCC(=O)Oc1c(OC)cc([O-])c2c(=O)c(OC)c(-c3ccccc3)oc12 ZINC000014757318 206295858 /nfs/dbraw/zinc/29/58/58/206295858.db2.gz YJSTXVOTUMVWLV-UHFFFAOYSA-N -1 1 384.384 3.888 1 0 GHAFMM CCOC(=O)c1cc(Br)c(-c2onc(C)c2Br)[n-]1 ZINC000001653947 206388947 /nfs/dbraw/zinc/38/89/47/206388947.db2.gz BLEMAXQWYAHAIN-UHFFFAOYSA-N -1 1 378.020 3.680 1 0 GHAFMM CC(C)c1ncc(CO)n1-c1ccc(C([O-])(C(F)(F)F)C(F)(F)F)cc1 ZINC000028569384 207345055 /nfs/dbraw/zinc/34/50/55/207345055.db2.gz HOFKVRVYUYRLOR-UHFFFAOYSA-N -1 1 382.304 3.800 1 0 GHAFMM O=C1/C(=C/c2ccc([O-])c(Br)c2)OC(=S)N1c1ccccc1 ZINC000084619708 208093272 /nfs/dbraw/zinc/09/32/72/208093272.db2.gz RGSCOOLGNSNAHB-ZROIWOOFSA-N -1 1 376.231 3.844 1 0 GHAFMM O=S(=O)(Cc1nnc(-c2ccc(Cl)cc2)o1)[N-]c1ccc(Cl)cc1 ZINC000064499189 207802765 /nfs/dbraw/zinc/80/27/65/207802765.db2.gz QJZYFNZDAJIFPK-UHFFFAOYSA-N -1 1 384.244 3.985 1 0 GHAFMM CCCc1cc(=O)oc2c3c(c(C(=O)CC(C)C)c([O-])c12)O[C@H](C(C)(C)O)C3 ZINC000014586016 571712274 /nfs/dbraw/zinc/71/22/74/571712274.db2.gz KYKWIMFWAYVDJI-HNNXBMFYSA-N -1 1 388.460 3.754 1 0 endogenous,in-man GHAFMM CCCCCc1ccc(C(=O)Nc2cccc3c2O[C@H](c2nn[n-]n2)CO3)cc1 ZINC000027998751 207333129 /nfs/dbraw/zinc/33/31/29/207333129.db2.gz AGWKNSFJPIXMMS-SFHVURJKSA-N -1 1 393.447 3.697 1 0 GHAFMM CCCS(=O)(=O)c1ccc2[n-]c(-c3cccn(-c4ccccc4)c3=O)nc2c1 ZINC000084672171 208095042 /nfs/dbraw/zinc/09/50/42/208095042.db2.gz GYVATJJJUOEXJN-UHFFFAOYSA-N -1 1 393.468 3.565 1 0 GHAFMM CC(C)(Cn1c([O-])cc(=O)n([C@@H]2C[C@H]3CC[C@@H]2C3)c1=O)c1cccc(Cl)c1 ZINC000101677954 208395112 /nfs/dbraw/zinc/39/51/12/208395112.db2.gz ZLXVZHLIVCPKOH-JJRVBVJISA-N -1 1 388.895 3.987 1 0 GHAFMM O=C1[N-]C(=O)[C@](c2ccc(C(F)(F)F)cc2)(c2cccc(C(F)(F)F)c2)N1 ZINC000027980073 207333077 /nfs/dbraw/zinc/33/30/77/207333077.db2.gz GCKDUTAZKOZMAE-HNNXBMFYSA-N -1 1 388.267 3.807 1 0 GHAFMM COc1cc(Oc2oc3c(C)c(OC)c(C)c([O-])c3c(=O)c2OC)ccc1O ZINC000095486282 291132842 /nfs/dbraw/zinc/13/28/42/291132842.db2.gz LDIQOBWOHNWHBO-UHFFFAOYSA-N -1 1 388.372 3.639 1 0 biogenic,in-vitro GHAFMM N=C(N)Nc1cccc(C(=O)Nc2cc(Cl)c(C=CC(=O)[O-])c(Cl)c2)c1 ZINC000029250356 207358897 /nfs/dbraw/zinc/35/88/97/207358897.db2.gz NWZLNEWWMODGBE-SNAWJCMRSA-N -1 1 393.230 3.649 1 0 GHAFMM O=C([O-])[C@@H]1CCCN(C(=O)c2cccc3c2Cc2c(-c4ccsc4)n[nH]c2-3)C1 ZINC000028896623 207350662 /nfs/dbraw/zinc/35/06/62/207350662.db2.gz WBRHCOIAJKWTPZ-GFCCVEGCSA-N -1 1 393.468 3.646 1 0 GHAFMM COc1ccc(N2C=C(c3ccccc3)[C@@H]3c4n[n-]c(=S)n4C=N[C@H]32)cc1 ZINC000098084933 208367627 /nfs/dbraw/zinc/36/76/27/208367627.db2.gz GTXQUBAOHMTCML-ROUUACIJSA-N -1 1 375.457 3.810 1 0 GHAFMM CCCc1cc(=O)oc2c3c(c(C(=O)[C@H](C)CC)c([O-])c12)O[C@H](C(C)(C)O)C3 ZINC000014584374 574413496 /nfs/dbraw/zinc/41/34/96/574413496.db2.gz KTJYLXIAFCVVBF-RISCZKNCSA-N -1 1 388.460 3.754 1 0 endogenous,in-man GHAFMM COc1cc(-c2nc3c(c(=O)[n-]2)[C@H]2CC[C@H](C)C[C@@H]2S3)cc(OC)c1OC ZINC000028524128 207344022 /nfs/dbraw/zinc/34/40/22/207344022.db2.gz DAINHDZFXKCXJQ-WBIUFABUSA-N -1 1 388.489 3.841 1 0 GHAFMM CCCc1cc(=O)oc2c(C(=O)CC(C)C)c([O-])c3c(c12)O[C@@H](C(C)(C)O)C3 ZINC000014586047 571712972 /nfs/dbraw/zinc/71/29/72/571712972.db2.gz TVYLJAPSHFFCMT-OAHLLOKOSA-N -1 1 388.460 3.754 1 0 endogenous,in-man GHAFMM CCCc1cc(=O)oc2c3c(c(C(=O)[C@H](C)CC)c([O-])c12)O[C@@H](C(C)(C)O)C3 ZINC000014584376 574413479 /nfs/dbraw/zinc/41/34/79/574413479.db2.gz KTJYLXIAFCVVBF-BXUZGUMPSA-N -1 1 388.460 3.754 1 0 endogenous,in-man GHAFMM O=C1[N-]C(=S)SC1=Cc1ccc2c(c1)N(CCc1ccccc1)C(=O)CO2 ZINC000028883312 207350547 /nfs/dbraw/zinc/35/05/47/207350547.db2.gz UEJKWDBDXKUUFQ-BOPFTXTBSA-N -1 1 396.493 3.984 1 0 GHAFMM COCc1[n-]c2c(cccc2C(F)(F)F)c(=O)c1C(=O)Nc1nccs1 ZINC000029228214 207357757 /nfs/dbraw/zinc/35/77/57/207357757.db2.gz FPHMQDJDWHBGQZ-UHFFFAOYSA-N -1 1 383.351 3.814 1 0 GHAFMM O=C1[N-]C(=O)[C@@H](Cc2ccc(OCc3coc(-c4ccccc4)n3)cc2)S1 ZINC000026578571 207316093 /nfs/dbraw/zinc/31/60/93/207316093.db2.gz IQSACVLDGFTISB-QGZVFWFLSA-N -1 1 380.425 3.815 1 0 GHAFMM COc1c2occ(O)c2c(-c2ccc3c(c2)OCO3)c2cc3c(cc21)OCO3 ZINC000033833878 291132379 /nfs/dbraw/zinc/13/23/79/291132379.db2.gz GBYROJNZMZOSDJ-UHFFFAOYSA-N -1 1 378.336 3.548 1 0 biogenic,in-vitro GHAFMM COc1c2occ([O-])c2c(-c2ccc3c(c2)OCO3)c2cc3c(cc21)OCO3 ZINC000033833878 291132382 /nfs/dbraw/zinc/13/23/82/291132382.db2.gz GBYROJNZMZOSDJ-UHFFFAOYSA-N -1 1 378.336 3.548 1 0 biogenic,in-vitro GHAFMM O=C([O-])c1cccc(Oc2cccc(N(Cc3c[nH]cn3)Cc3cnc[nH]3)c2)c1 ZINC000026981939 581102148 /nfs/dbraw/zinc/10/21/48/581102148.db2.gz YPNSXRNBLGPGHX-UHFFFAOYSA-N -1 1 389.415 3.830 1 0 GHAFMM COc1cc2oc(-c3ccccc3)cc(=O)c2c([O-])c1-c1coc(C)c(O)c1=O ZINC000014441502 291133256 /nfs/dbraw/zinc/13/32/56/291133256.db2.gz HYUWNBOIDCNLJZ-UHFFFAOYSA-N -1 1 392.363 3.808 1 0 biogenic,in-vitro GHAFMM COc1cc2oc(-c3ccccc3)cc([O-])c-2c(=O)c1-c1coc(C)c(O)c1=O ZINC000014441502 291133257 /nfs/dbraw/zinc/13/32/57/291133257.db2.gz HYUWNBOIDCNLJZ-UHFFFAOYSA-N -1 1 392.363 3.808 1 0 biogenic,in-vitro GHAFMM CCCc1cc(=O)oc2c(C(=O)[C@@H](C)CC)c([O-])c3c(c12)O[C@H](C(C)(C)O)C3 ZINC000013429541 571701436 /nfs/dbraw/zinc/70/14/36/571701436.db2.gz YVCSPVUIXKMOLW-FZMZJTMJSA-N -1 1 388.460 3.754 1 0 endogenous,in-man GHAFMM CCCc1cc(=O)oc2c(C(=O)CC(C)C)c([O-])c3c(c12)O[C@H](C(C)(C)O)C3 ZINC000014586045 571712941 /nfs/dbraw/zinc/71/29/41/571712941.db2.gz TVYLJAPSHFFCMT-HNNXBMFYSA-N -1 1 388.460 3.754 1 0 endogenous,in-man GHAFMM CC(=O)Nc1cc([N-]S(=O)(=O)c2ccc(Cl)cc2)cc2c(Cl)n[nH]c21 ZINC000013531352 210065820 /nfs/dbraw/zinc/06/58/20/210065820.db2.gz LSNKWEWHGABPNH-UHFFFAOYSA-N -1 1 399.259 3.629 1 0 GHAFMM CC(C)CCCc1c2c(ccc1[O-])C(=O)[C@@]1(O2)C(Cl)=C(Cl)C(=O)N1C ZINC000068199246 211034103 /nfs/dbraw/zinc/03/41/03/211034103.db2.gz WBYVIPGWSMCVAL-SFHVURJKSA-N -1 1 384.259 3.804 1 0 GHAFMM CC(C)=CCC/C(C)=C/CC[N@H+](C)CCCO[P@](=O)([O-])OP(=O)([O-])O ZINC000013473660 210063633 /nfs/dbraw/zinc/06/36/33/210063633.db2.gz PNEIVJAQBZSMGD-XNTDXEJSSA-N -1 1 399.361 3.617 1 0 in-vitro GHAFMM CC(C)=CCC/C(C)=C/CC[N@@H+](C)CCCO[P@](=O)([O-])OP(=O)([O-])O ZINC000013473660 210063636 /nfs/dbraw/zinc/06/36/36/210063636.db2.gz PNEIVJAQBZSMGD-XNTDXEJSSA-N -1 1 399.361 3.617 1 0 in-vitro GHAFMM CC(C)=CCC/C(C)=C/CC[NH+](C)CCCO[P@](=O)([O-])O[P@@](=O)([O-])O ZINC000013473660 210063639 /nfs/dbraw/zinc/06/36/39/210063639.db2.gz PNEIVJAQBZSMGD-XNTDXEJSSA-N -1 1 399.361 3.617 1 0 in-vitro GHAFMM CC(C)=CCC/C(C)=C/CC[NH+](C)CCCO[P@](=O)([O-])O[P@](=O)([O-])O ZINC000013473660 210063640 /nfs/dbraw/zinc/06/36/40/210063640.db2.gz PNEIVJAQBZSMGD-XNTDXEJSSA-N -1 1 399.361 3.617 1 0 in-vitro GHAFMM O=C([O-])c1ccc(-c2nc(C3=CC=C4OCO[C@@H]4C3)c(-c3ccccn3)[nH]2)cc1 ZINC000045320773 210822436 /nfs/dbraw/zinc/82/24/36/210822436.db2.gz BQFXVSLMZTXNSN-GOSISDBHSA-N -1 1 387.395 3.881 1 0 GHAFMM O=C1[N-]C(=O)C(c2ccc(C(F)(F)F)cc2)(c2ccc(C(F)(F)F)cc2)N1 ZINC000001678253 209229316 /nfs/dbraw/zinc/22/93/16/209229316.db2.gz LLCJUKMTHSPNOY-UHFFFAOYSA-N -1 1 388.267 3.807 1 0 GHAFMM CCc1ccccc1[N-]S(=O)(=O)c1ccc2c(c1)NC[C@H](C)C(=O)S2 ZINC000066251695 211002293 /nfs/dbraw/zinc/00/22/93/211002293.db2.gz QQPUIQWGLWVKFA-LBPRGKRZSA-N -1 1 376.503 3.730 1 0 GHAFMM O=C([O-])C1CCN(C(=O)c2cccc3c2Cc2c(-c4ccsc4)n[nH]c2-3)CC1 ZINC000028896618 210537102 /nfs/dbraw/zinc/53/71/02/210537102.db2.gz WZBKYTHQUNBRJJ-UHFFFAOYSA-N -1 1 393.468 3.646 1 0 GHAFMM Cc1ccc([N-]S(=O)(=O)c2cc3c(cc2N2CCCC2)NC(=O)CC3)cc1C ZINC000073223381 222268748 /nfs/dbraw/zinc/26/87/48/222268748.db2.gz ZMERFADMZRTONY-UHFFFAOYSA-N -1 1 399.516 3.589 1 0 GHAFMM COc1cc([C@H]2COc3cc([O-])c(CC=C(C)C)cc3C2=O)c(OC)cc1O ZINC000003652955 209228406 /nfs/dbraw/zinc/22/84/06/209228406.db2.gz PJPGKXVYTQIUKG-MRXNPFEDSA-N -1 1 384.428 3.983 1 0 GHAFMM CCCCNC(=O)C(NC(=O)c1cccc2ccccc21)=C([O-])c1ccccc1 ZINC000072140858 211074140 /nfs/dbraw/zinc/07/41/40/211074140.db2.gz YXHBPIQUGNPKAA-NRFANRHFSA-N -1 1 388.467 3.737 3 0 GHAFMM CCc1ccccc1[N-]S(=O)(=O)c1ccc2c(c1)NC[C@@H](C)C(=O)S2 ZINC000066251696 211001566 /nfs/dbraw/zinc/00/15/66/211001566.db2.gz QQPUIQWGLWVKFA-GFCCVEGCSA-N -1 1 376.503 3.730 1 0 GHAFMM CC(C)=CCc1c2c(c([O-])c(C(=O)c3ccccc3)c1O)C[C@@H](C(C)(C)O)O2 ZINC000014883266 291131186 /nfs/dbraw/zinc/13/11/86/291131186.db2.gz CPSYTNBTYGUYDI-KRWDZBQOSA-N -1 1 382.456 3.912 1 0 biogenic,in-vitro GHAFMM Cc1ccc(C)c([N-]S(=O)(=O)c2ccc3c(c2)NC[C@H](C)C(=O)S3)c1 ZINC000066259716 211001405 /nfs/dbraw/zinc/00/14/05/211001405.db2.gz ZQUWJYMKXDFQKZ-ZDUSSCGKSA-N -1 1 376.503 3.785 1 0 GHAFMM CCCCCCc1c2c(ccc1[O-])C(=O)[C@@]1(O2)C(Cl)=C(Cl)C(=O)N1C ZINC000068199241 211034194 /nfs/dbraw/zinc/03/41/94/211034194.db2.gz ZSUZJBBHPTXKIV-SFHVURJKSA-N -1 1 384.259 3.948 1 0 GHAFMM Clc1ccc(C2=NCc3c(-c4nnn[n-]4)ncn3-c3ccc(Cl)cc32)cc1 ZINC000095555833 222354073 /nfs/dbraw/zinc/35/40/73/222354073.db2.gz OMSPQHRJXKVWKN-UHFFFAOYSA-N -1 1 396.241 3.710 1 0 GHAFMM Clc1ccc(C2=NCc3c(-c4nn[n-]n4)ncn3-c3ccc(Cl)cc32)cc1 ZINC000095555833 222354078 /nfs/dbraw/zinc/35/40/78/222354078.db2.gz OMSPQHRJXKVWKN-UHFFFAOYSA-N -1 1 396.241 3.710 1 0 GHAFMM CCc1ccccc1[N-]S(=O)(=O)c1ccc2c(c1)N[C@@H](C)CC(=O)S2 ZINC000066259715 222139649 /nfs/dbraw/zinc/13/96/49/222139649.db2.gz XYGJGOKPPOFRPG-LBPRGKRZSA-N -1 1 376.503 3.873 1 0 GHAFMM O=C([O-])Cc1cccc(Oc2ccccc2NS(=O)(=O)c2ccccc2)c1 ZINC000084617525 222318687 /nfs/dbraw/zinc/31/86/87/222318687.db2.gz YVKIWFSALXZQGO-UHFFFAOYSA-N -1 1 383.425 3.907 1 0 GHAFMM Cc1nn(C(=O)c2ccccc2[O-])c2c1[C@@H](c1ccc(C)cc1)SC(=N)N2 ZINC000017222190 221381297 /nfs/dbraw/zinc/38/12/97/221381297.db2.gz QSQVZOUDJRPDFI-QGZVFWFLSA-N -1 1 378.457 3.676 1 0 GHAFMM Cc1ccc([N-]S(=O)(=O)c2ccc3c(c2)NC[C@H](C)C(=O)S3)c(C)c1 ZINC000066260135 222138664 /nfs/dbraw/zinc/13/86/64/222138664.db2.gz JYFRKAPAUUNCJR-ZDUSSCGKSA-N -1 1 376.503 3.785 1 0 GHAFMM Cc1ccc([N-]S(=O)(=O)c2ccc3c(c2)NC[C@@H](C)C(=O)S3)c(C)c1 ZINC000066260136 222139548 /nfs/dbraw/zinc/13/95/48/222139548.db2.gz JYFRKAPAUUNCJR-CYBMUJFWSA-N -1 1 376.503 3.785 1 0 GHAFMM O=C1/C(=C/c2ccc([O-])c(Br)c2)OC(=S)N1c1ccc(F)cc1 ZINC000084617743 222317489 /nfs/dbraw/zinc/31/74/89/222317489.db2.gz NWXDMACOVSQXDX-ZSOIEALJSA-N -1 1 394.221 3.983 1 0 GHAFMM O=S(=O)([N-]c1ccc(Cl)cc1)c1ccc2c(c1)CN[C@H](C(F)(F)F)C2 ZINC000013686958 221280747 /nfs/dbraw/zinc/28/07/47/221280747.db2.gz WSOYEQDOUGNLDZ-HNNXBMFYSA-N -1 1 390.814 3.717 1 0 GHAFMM Cc1ccc(C)c([N-]S(=O)(=O)c2ccc3c(c2)NC[C@@H](C)C(=O)S3)c1 ZINC000066259717 222139665 /nfs/dbraw/zinc/13/96/65/222139665.db2.gz ZQUWJYMKXDFQKZ-CYBMUJFWSA-N -1 1 376.503 3.785 1 0 GHAFMM CC(C)=CCc1c2c(c([O-])c(C(=O)c3ccccc3)c1O)C[C@H](C(C)(C)O)O2 ZINC000014883268 291131067 /nfs/dbraw/zinc/13/10/67/291131067.db2.gz CPSYTNBTYGUYDI-QGZVFWFLSA-N -1 1 382.456 3.912 1 0 biogenic,in-vitro GHAFMM CCCc1cc(=O)oc2c3c(c(C(=O)[C@@H](C)CC)c([O-])c12)O[C@@H](C(C)(C)O)C3 ZINC000014584372 574413486 /nfs/dbraw/zinc/41/34/86/574413486.db2.gz KTJYLXIAFCVVBF-SMDDNHRTSA-N -1 1 388.460 3.754 1 0 endogenous,in-man GHAFMM CCCS(=O)(=O)c1ccc2nc(-c3ccc(=O)n(-c4ccccc4)c3)[n-]c2c1 ZINC000084687155 222319592 /nfs/dbraw/zinc/31/95/92/222319592.db2.gz KKANPYOQEOCPDF-UHFFFAOYSA-N -1 1 393.468 3.565 1 0 GHAFMM CCCS(=O)(=O)c1ccc2[n-]c(-c3ccc(=O)n(-c4ccccc4)c3)nc2c1 ZINC000084687155 222319596 /nfs/dbraw/zinc/31/95/96/222319596.db2.gz KKANPYOQEOCPDF-UHFFFAOYSA-N -1 1 393.468 3.565 1 0 GHAFMM NC(=O)Cc1c2cc([O-])c(Cl)cc2n(Cc2ccccc2)c1Br ZINC000013445744 221268750 /nfs/dbraw/zinc/26/87/50/221268750.db2.gz SGHPJCVRBHXXBA-UHFFFAOYSA-N -1 1 393.668 3.839 1 0 GHAFMM COCCOc1cc2nncc(Nc3cc([O-])c(Cl)cc3F)c2cc1OC ZINC000001895417 212258365 /nfs/dbraw/zinc/25/83/65/212258365.db2.gz JDPAKZCGVWMFFH-UHFFFAOYSA-N -1 1 393.802 3.905 1 0 GHAFMM CCCc1cc(=O)oc2c(C(=O)[C@@H](C)CC)c([O-])c3c(c12)O[C@@H](C(C)(C)O)C3 ZINC000013429537 571701419 /nfs/dbraw/zinc/70/14/19/571701419.db2.gz YVCSPVUIXKMOLW-SMDDNHRTSA-N -1 1 388.460 3.754 1 0 endogenous,in-man GHAFMM