smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C1[N-]C(=O)[C@@](c2ccccc2)(C2=C[C@@H](O)[C@@H](O)C=C2)N1 ZINC000095617644 185015853 /nfs/dbraw/zinc/01/58/53/185015853.db2.gz FEEKFEKCXIDMIS-YWPYICTPSA-N -1 3 286.287 -0.061 1 0 endogenous,world CBAFHM O=c1[n-]c(=O)n([C@H]2CO[C@@H](CO)O2)cc1C(F)(F)F ZINC000003581660 169899348 /nfs/dbraw/zinc/89/93/48/169899348.db2.gz HRUCCLXTXHRWKN-PHDIDXHHSA-N -1 3 282.174 -0.581 1 0 CBAFHM O=c1[n-]c(=O)n([C@@H]2C=C(CO)CO2)cc1Br ZINC000006524087 170210024 /nfs/dbraw/zinc/21/00/24/170210024.db2.gz RWXFRQPBJSSESR-ZETCQYMHSA-N -1 3 289.085 -0.253 1 0 CBAFHM COC(=O)[C@@H](CSC(C)C)NC(=O)[C@H](N)CC(=O)[O-] ZINC000027637727 171525155 /nfs/dbraw/zinc/52/51/55/171525155.db2.gz AWWQPWSNFJMUHH-HTQZYQBOSA-N -1 3 292.357 -0.412 1 0 CBAFHM CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1C(=O)[O-] ZINC000072178240 176334393 /nfs/dbraw/zinc/33/43/93/176334393.db2.gz NLYYHIKRBRMAJV-GUBZILKMSA-N -1 3 285.344 -0.450 1 0 CBAFHM C[C@@]1(Cn2cc3[nH]cccc-3c2=O)NC(=O)[N-]C1=O ZINC000049112905 525830266 /nfs/dbraw/zinc/83/02/66/525830266.db2.gz VVGGPAWDOACFKX-LBPRGKRZSA-N -1 3 260.253 -0.365 1 0 CBAFHM NC(=O)CC(NC(=O)[C@@H](N)Cc1ccccc1)C(=O)[O-] ZINC000069487629 574416148 /nfs/dbraw/zinc/41/61/48/574416148.db2.gz FLUAWRYTSBJEQO-VIFPVBQESA-N -1 3 279.296 -0.167 1 0 endogenous,in-vitro CBAFHM CSCC[C@H](N)C(=O)NC(CC(N)=O)C(=O)[O-] ZINC000100387561 574417989 /nfs/dbraw/zinc/41/79/89/574417989.db2.gz RYOKGPJYEVFALB-YFKPBYRVSA-N -1 3 263.319 -0.657 1 0 endogenous,in-vitro CBAFHM CC(=O)OC[C@H](CC(C)C)NC(=O)[C@H](N)CC(=O)[O-] ZINC000027656756 171527596 /nfs/dbraw/zinc/52/75/96/171527596.db2.gz UUYVKNODXQULIJ-VHSXEESVSA-N -1 3 274.317 -0.118 1 0 CBAFHM CS(=O)(=O)[N-]n1c(=O)[nH]c2ccc(Cl)cc2c1=O ZINC000071335100 176127229 /nfs/dbraw/zinc/12/72/29/176127229.db2.gz QOVYOATZDVDRLS-UHFFFAOYSA-N -1 3 289.700 -0.154 1 0 CBAFHM CS(=O)(=O)[N-]n1c(=O)[nH]c2cccc(Cl)c2c1=O ZINC000071341600 176130661 /nfs/dbraw/zinc/13/06/61/176130661.db2.gz ZOIYNUCLYJOVBD-UHFFFAOYSA-N -1 3 289.700 -0.154 1 0 CBAFHM N[C@@H](CCC(=O)[O-])C(=O)NC(CCCC[NH3+])C(=O)[O-] ZINC000069486853 574415896 /nfs/dbraw/zinc/41/58/96/574415896.db2.gz IVSPFJNLTGEQMP-ZETCQYMHSA-N -1 3 275.305 -0.291 1 0 endogenous,in-vitro CBAFHM N[C@@H](CCCC[NH3+])C(=O)NC(CCC(=O)[O-])C(=O)[O-] ZINC000069487424 574416060 /nfs/dbraw/zinc/41/60/60/574416060.db2.gz KSVHCSYEYDVEND-ZETCQYMHSA-N -1 3 275.305 -0.291 1 0 endogenous,in-vitro CBAFHM N[C@H](CCCC[NH3+])C(=O)NC(CCC(=O)[O-])C(=O)[O-] ZINC000069487422 574416070 /nfs/dbraw/zinc/41/60/70/574416070.db2.gz KSVHCSYEYDVEND-SSDOTTSWSA-N -1 3 275.305 -0.291 1 0 endogenous,in-vitro CBAFHM CSCC[C@@H](N)C(=O)NC(CC(N)=O)C(=O)[O-] ZINC000100387558 574418021 /nfs/dbraw/zinc/41/80/21/574418021.db2.gz RYOKGPJYEVFALB-RXMQYKEDSA-N -1 3 263.319 -0.657 1 0 endogenous,in-vitro CBAFHM C[C@H](O)[C@@H](N)C(=O)NC(Cc1c[nH]cn1)C(=O)[O-] ZINC000100388209 574418199 /nfs/dbraw/zinc/41/81/99/574418199.db2.gz GDUDUWGYZVHEIT-YLWLKBPMSA-N -1 3 256.262 -0.938 1 0 endogenous,in-vitro CBAFHM C[C@H](O)[C@@H](N)C(=O)NC(Cc1cnc[nH]1)C(=O)[O-] ZINC000100388209 574418200 /nfs/dbraw/zinc/41/82/00/574418200.db2.gz GDUDUWGYZVHEIT-YLWLKBPMSA-N -1 3 256.262 -0.938 1 0 endogenous,in-vitro CBAFHM CC1(C)Cc2c(n(C[C@H](N)C(=O)[O-])c(=O)[nH]c2=O)C1 ZINC000040952241 581092566 /nfs/dbraw/zinc/09/25/66/581092566.db2.gz UCJXLBUMFLKZEX-ZETCQYMHSA-N -1 3 267.285 -0.927 1 0 CBAFHM O=c1[n-]cnc2c1ncn2C[C@]1(CO)C[C@H]1CO ZINC000005954954 170161990 /nfs/dbraw/zinc/16/19/90/170161990.db2.gz GZNMMKWBXIDPJY-CPCISQLKSA-N -1 3 250.258 -0.890 1 0 CBAFHM O=c1[n-]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)cc1Cl ZINC000072177117 176334184 /nfs/dbraw/zinc/33/41/84/176334184.db2.gz VFMXGFVRNQKMTC-WYDQCIBASA-N -1 3 298.629 -0.924 1 0 CBAFHM CC[C@@H](C)[C@H](NC(=O)[C@@H](N)CCC(N)=O)C(=O)[O-] ZINC000040439661 571762158 /nfs/dbraw/zinc/76/21/58/571762158.db2.gz XITLYYAIPBBHPX-FJXKBIBVSA-N -1 3 259.306 -0.805 1 0 endogenous,in-vitro CBAFHM CCN(CC)C(=O)[C@@H]1OC(C(=O)[O-])=C[C@H](N)[C@H]1NC(C)=O ZINC000006381741 170196909 /nfs/dbraw/zinc/19/69/09/170196909.db2.gz YQUCNOUQEZHVSC-JMJZKYOTSA-N -1 3 299.327 -0.946 1 0 CBAFHM Cc1ccc2c(c1)[nH]c(=O)n([N-]S(C)(=O)=O)c2=O ZINC000071334568 176126666 /nfs/dbraw/zinc/12/66/66/176126666.db2.gz LADZULDZOWJSIJ-UHFFFAOYSA-N -1 3 269.282 -0.499 1 0 CBAFHM C[C@]1(Cn2cc3[nH]cccc-3c2=O)NC(=O)[N-]C1=O ZINC000049112906 525243902 /nfs/dbraw/zinc/24/39/02/525243902.db2.gz VVGGPAWDOACFKX-GFCCVEGCSA-N -1 3 260.253 -0.365 1 0 CBAFHM CSCC[C@@H](N)C(=O)NC(C(=O)[O-])[C@H](C)O ZINC000100387663 574418048 /nfs/dbraw/zinc/41/80/48/574418048.db2.gz IXDFNJPFNCAUMN-NTSWFWBYSA-N -1 3 250.320 -0.151 1 0 endogenous,in-vitro CBAFHM N[C@@H](Cc1ccc(O)cc1)C(=O)NC(CO)C(=O)[O-] ZINC000100388724 574418376 /nfs/dbraw/zinc/41/83/76/574418376.db2.gz XJGFYYOAUWSGPC-VIFPVBQESA-N -1 3 268.269 -0.344 1 0 endogenous,in-vitro CBAFHM O=c1[n-]c(=O)n([C@H]2O[C@@H](CO)C[C@H]2F)cc1Cl ZINC000005808077 170142127 /nfs/dbraw/zinc/14/21/27/170142127.db2.gz WSUYCTSQZMMHEW-DVZGVGDCSA-N -1 3 264.640 -0.192 1 0 CBAFHM O=c1[n-]c(=O)n([C@@H]2O[C@H](CO)C[C@@H]2F)cc1Cl ZINC000006524069 170210078 /nfs/dbraw/zinc/21/00/78/170210078.db2.gz WSUYCTSQZMMHEW-MYKRQKDWSA-N -1 3 264.640 -0.192 1 0 CBAFHM CS(=O)(=O)[N-]n1c(=O)[nH]c2cc(F)ccc2c1=O ZINC000071341366 176130426 /nfs/dbraw/zinc/13/04/26/176130426.db2.gz YGMDEEAVMAURHU-UHFFFAOYSA-N -1 3 273.245 -0.668 1 0 CBAFHM N[C@H](Cc1c[nH]cn1)C(=O)NC(Cc1c[nH]cn1)C(=O)[O-] ZINC000069486985 574415909 /nfs/dbraw/zinc/41/59/09/574415909.db2.gz AYZYTLVZFIIVAO-SECBINFHSA-N -1 3 292.299 -0.353 1 0 endogenous,in-vitro CBAFHM NC(=O)CC(NC(=O)[C@H](N)Cc1ccccc1)C(=O)[O-] ZINC000069487625 574416114 /nfs/dbraw/zinc/41/61/14/574416114.db2.gz FLUAWRYTSBJEQO-SECBINFHSA-N -1 3 279.296 -0.167 1 0 endogenous,in-vitro CBAFHM CSCC[C@@H](N)C(=O)NC(CCC(N)=O)C(=O)[O-] ZINC000100387578 574417997 /nfs/dbraw/zinc/41/79/97/574417997.db2.gz IYWAGOSCVLRCJZ-ZCFIWIBFSA-N -1 3 277.346 -0.266 1 0 endogenous,in-vitro CBAFHM NC(=O)CC(NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)[O-] ZINC000100388620 574418354 /nfs/dbraw/zinc/41/83/54/574418354.db2.gz BTNKYZHUGARKEF-VIFPVBQESA-N -1 3 295.295 -0.461 1 0 endogenous,in-vitro CBAFHM C[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCC(=O)[O-] ZINC000095562893 185009025 /nfs/dbraw/zinc/00/90/25/185009025.db2.gz MNTMQQQBHBTGKK-ONGXEEELSA-N -1 3 294.307 -0.311 1 0 CBAFHM Nc1nc2c(ccn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=S)[n-]1 ZINC000034265084 171835968 /nfs/dbraw/zinc/83/59/68/171835968.db2.gz DNRQZNCUBUXXNV-DAGMQNCNSA-N -1 3 298.324 -0.712 1 0 CBAFHM O=c1cc(CO)oc(-c2oc(CO)cc(=O)c2O)c1[O-] ZINC000013376986 560104775 /nfs/dbraw/zinc/10/47/75/560104775.db2.gz SBAWSKBDCSMRPE-UHFFFAOYSA-N -1 3 282.204 -0.344 1 0 endogenous,in-man CBAFHM CC(=O)O[C@@H]1[C@@H](CO)O[C@@H](c2coc(=O)[n-]c2=O)[C@@H]1C ZINC000169319823 188657597 /nfs/dbraw/zinc/65/75/97/188657597.db2.gz RGOCLWXYWWHPGB-MPSSQSJQSA-N -1 3 285.252 -0.672 1 0 CBAFHM O=c1[n-]cnc2c1ncn2C[C@]1(CO)C[C@@H]1CO ZINC000005954951 170161999 /nfs/dbraw/zinc/16/19/99/170161999.db2.gz GZNMMKWBXIDPJY-HQJQHLMTSA-N -1 3 250.258 -0.890 1 0 CBAFHM C=Cc1ccc2c(c1)[nH]c(=O)n([N-]S(C)(=O)=O)c2=O ZINC000071340313 176130342 /nfs/dbraw/zinc/13/03/42/176130342.db2.gz UXIMGWZJABJAQV-UHFFFAOYSA-N -1 3 281.293 -0.164 1 0 CBAFHM N[C@@H](Cn1c2cscc2c(=O)[nH]c1=O)C(=O)[O-] ZINC000072105485 176316548 /nfs/dbraw/zinc/31/65/48/176316548.db2.gz NDLMMSHJCJLPSY-YFKPBYRVSA-N -1 3 255.255 -0.837 1 0 CBAFHM C[C@@H](O)[C@@H](N)C(=O)NC(Cc1c[nH]cn1)C(=O)[O-] ZINC000100388203 574418187 /nfs/dbraw/zinc/41/81/87/574418187.db2.gz GDUDUWGYZVHEIT-SVGQVSJJSA-N -1 3 256.262 -0.938 1 0 endogenous,in-vitro CBAFHM C[C@@H](O)[C@@H](N)C(=O)NC(Cc1cnc[nH]1)C(=O)[O-] ZINC000100388203 574418188 /nfs/dbraw/zinc/41/81/88/574418188.db2.gz GDUDUWGYZVHEIT-SVGQVSJJSA-N -1 3 256.262 -0.938 1 0 endogenous,in-vitro CBAFHM N[C@H](Cc1ccc(O)cc1)C(=O)NC(CO)C(=O)[O-] ZINC000100388718 574418396 /nfs/dbraw/zinc/41/83/96/574418396.db2.gz XJGFYYOAUWSGPC-SECBINFHSA-N -1 3 268.269 -0.344 1 0 endogenous,in-vitro CBAFHM CCCCOC(=O)CCNC(=O)[C@H](N)CC(=O)[O-] ZINC000027650221 171526664 /nfs/dbraw/zinc/52/66/64/171526664.db2.gz HSCFOWJNDZSCQW-MRVPVSSYSA-N -1 3 260.290 -0.362 1 0 CBAFHM N[C@H](CC(=O)[O-])C(=O)NCCC(=O)OC1CCCC1 ZINC000027650472 171526836 /nfs/dbraw/zinc/52/68/36/171526836.db2.gz BZSQFMHEIIWVHG-SECBINFHSA-N -1 3 272.301 -0.220 1 0 CBAFHM NC[C@@H](N)C(=O)N[C@H](Cc1ccc(F)cc1)C(=O)[O-] ZINC000036520123 172637806 /nfs/dbraw/zinc/63/78/06/172637806.db2.gz QUEJOUJTXBPGNE-NXEZZACHSA-N -1 3 269.276 -0.776 1 0 CBAFHM Nc1nc(N)nc(NCCC[C@@](N)(C(=O)[O-])C(F)F)n1 ZINC000040395326 174252606 /nfs/dbraw/zinc/25/26/06/174252606.db2.gz JWMAXRFNPYDNPF-VIFPVBQESA-N -1 3 291.262 -0.725 1 0 CBAFHM CC[C@@H](C)[C@H](NC(=O)[C@H](N)CCC(N)=O)C(=O)[O-] ZINC000069485801 574415482 /nfs/dbraw/zinc/41/54/82/574415482.db2.gz XITLYYAIPBBHPX-BHNWBGBOSA-N -1 3 259.306 -0.805 1 0 endogenous,in-man CBAFHM C[C@@]1(CN2Cc3cccnc3C2=O)NC(=O)[N-]C1=O ZINC000049525746 525829737 /nfs/dbraw/zinc/82/97/37/525829737.db2.gz UJIPOPYBPYUDID-LBPRGKRZSA-N -1 3 260.253 -0.365 1 0 CBAFHM CC[C@@H](C)[C@@H](NC(=O)[C@@H](N)Cc1c[nH]cn1)C(=O)[O-] ZINC000025666089 571740889 /nfs/dbraw/zinc/74/08/89/571740889.db2.gz IDXZDKMBEXLFMB-FKTZTGRPSA-N -1 3 268.317 -0.105 1 0 endogenous,in-vitro CBAFHM CC[C@@H](C)[C@@H](NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)[O-] ZINC000025666089 571740893 /nfs/dbraw/zinc/74/08/93/571740893.db2.gz IDXZDKMBEXLFMB-FKTZTGRPSA-N -1 3 268.317 -0.105 1 0 endogenous,in-vitro CBAFHM N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@@H]1C(=O)[O-] ZINC000002047203 571682455 /nfs/dbraw/zinc/68/24/55/571682455.db2.gz LNCFUHAPNTYMJB-DTWKUNHWSA-N -1 3 252.274 -0.645 1 0 endogenous,in-man CBAFHM N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@@H]1C(=O)[O-] ZINC000002047203 571682459 /nfs/dbraw/zinc/68/24/59/571682459.db2.gz LNCFUHAPNTYMJB-DTWKUNHWSA-N -1 3 252.274 -0.645 1 0 endogenous,in-man CBAFHM N[C@@H](CCCC[NH3+])C(=O)NC(CC(=O)[O-])C(=O)[O-] ZINC000100387406 574417960 /nfs/dbraw/zinc/41/79/60/574417960.db2.gz AFRMUGBNXKUXOF-LURJTMIESA-N -1 3 261.278 -0.681 1 0 endogenous,in-vitro CBAFHM CSCC[C@H](N)C(=O)NC(CCC(N)=O)C(=O)[O-] ZINC000100387581 574417991 /nfs/dbraw/zinc/41/79/91/574417991.db2.gz IYWAGOSCVLRCJZ-LURJTMIESA-N -1 3 277.346 -0.266 1 0 endogenous,in-vitro CBAFHM C[C@H](O)C(NC(=O)[C@H](N)Cc1c[nH]cn1)C(=O)[O-] ZINC000100386865 571805902 /nfs/dbraw/zinc/80/59/02/571805902.db2.gz MWFRRQKSRNTJCI-CAHLUQPWSA-N -1 3 256.262 -0.938 1 0 endogenous,in-vitro CBAFHM C[C@H](O)C(NC(=O)[C@H](N)Cc1cnc[nH]1)C(=O)[O-] ZINC000100386865 571805906 /nfs/dbraw/zinc/80/59/06/571805906.db2.gz MWFRRQKSRNTJCI-CAHLUQPWSA-N -1 3 256.262 -0.938 1 0 endogenous,in-vitro CBAFHM O=c1[n-]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)S2)cc1F ZINC000006524058 170210085 /nfs/dbraw/zinc/21/00/85/170210085.db2.gz HATHUUNZZPIWIN-RRKCRQDMSA-N -1 3 262.262 -0.967 1 0 CBAFHM C[C@@H](COC(=O)[C@@H]1CC[C@H]1C)NC(=O)[C@H](N)CC(=O)[O-] ZINC000027656032 171527592 /nfs/dbraw/zinc/52/75/92/171527592.db2.gz HCQYMRCYTZIEFJ-UTINFBMNSA-N -1 3 286.328 -0.118 1 0 CBAFHM CCOC(=O)c1cn(-c2nc(C(=O)OC)n[n-]2)nn1 ZINC000040565140 174337098 /nfs/dbraw/zinc/33/70/98/174337098.db2.gz WVEZJJOGQSOQJG-UHFFFAOYSA-N -1 3 266.217 -0.651 1 0 CBAFHM COc1ccc2c(c1)[nH]c(=O)n([N-]S(C)(=O)=O)c2=O ZINC000071333572 176126078 /nfs/dbraw/zinc/12/60/78/176126078.db2.gz GXUZHLBMZFRSEQ-UHFFFAOYSA-N -1 3 285.281 -0.799 1 0 CBAFHM CCc1ccc2c(c1)[nH]c(=O)n([N-]S(C)(=O)=O)c2=O ZINC000071335039 176127116 /nfs/dbraw/zinc/12/71/16/176127116.db2.gz CIKZBPJJVOFDKH-UHFFFAOYSA-N -1 3 283.309 -0.245 1 0 CBAFHM CC(C)C[C@H](N)C(=O)N[C@H](C(=O)NCC(=O)[O-])C(C)C ZINC000013508427 560217723 /nfs/dbraw/zinc/21/77/23/560217723.db2.gz AAKRWBIIGKPOKQ-ONGXEEELSA-N -1 3 287.360 -0.299 1 0 in-vitro CBAFHM CC[C@@H](C)[C@@H](NC(=O)[C@H](N)Cc1c[nH]cn1)C(=O)[O-] ZINC000006024682 574412649 /nfs/dbraw/zinc/41/26/49/574412649.db2.gz IDXZDKMBEXLFMB-SZEHBUNVSA-N -1 3 268.317 -0.105 1 0 endogenous,in-man CBAFHM CC[C@@H](C)[C@@H](NC(=O)[C@H](N)Cc1cnc[nH]1)C(=O)[O-] ZINC000006024682 574412650 /nfs/dbraw/zinc/41/26/50/574412650.db2.gz IDXZDKMBEXLFMB-SZEHBUNVSA-N -1 3 268.317 -0.105 1 0 endogenous,in-man CBAFHM CSCC[C@H](N)C(=O)NC(C(=O)[O-])[C@@H](C)O ZINC000100387667 574418056 /nfs/dbraw/zinc/41/80/56/574418056.db2.gz IXDFNJPFNCAUMN-RITPCOANSA-N -1 3 250.320 -0.151 1 0 endogenous,in-vitro CBAFHM N[C@@H](Cc1ccccc1)C(=O)NC(CO)C(=O)[O-] ZINC000100387796 574418044 /nfs/dbraw/zinc/41/80/44/574418044.db2.gz DLPAJMQPGYJOGN-VIFPVBQESA-N -1 3 252.270 -0.050 1 0 endogenous,in-vitro CBAFHM CSCC[C@H](N)C(=O)NC(C(=O)[O-])[C@H](C)O ZINC000100387671 574418050 /nfs/dbraw/zinc/41/80/50/574418050.db2.gz IXDFNJPFNCAUMN-WDSKDSINSA-N -1 3 250.320 -0.151 1 0 endogenous,in-vitro CBAFHM O=c1[n-]c(=O)n([C@H]2O[C@@H](CO)C[C@@H]2F)cc1Cl ZINC000005808079 170141910 /nfs/dbraw/zinc/14/19/10/170141910.db2.gz WSUYCTSQZMMHEW-YFEGFQIRSA-N -1 3 264.640 -0.192 1 0 CBAFHM COC(=O)C1(NC(=O)[C@H](N)CC(=O)[O-])[C@@H](C)[C@@H]1C ZINC000006002658 170167315 /nfs/dbraw/zinc/16/73/15/170167315.db2.gz TYYAGDQUOFWSCB-LYFYHCNISA-N -1 3 258.274 -0.898 1 0 CBAFHM CS(=O)(=O)c1ccc2c(c1)[C@@]1(CCO2)NC(=O)[N-]C1=O ZINC000026493146 171488294 /nfs/dbraw/zinc/48/82/94/171488294.db2.gz DBZSZRBEDIQUCJ-GFCCVEGCSA-N -1 3 296.304 -0.093 1 0 CBAFHM CCCCOC(=O)[C@H](C)NC(=O)[C@@H](N)CC(=O)[O-] ZINC000028012061 171544691 /nfs/dbraw/zinc/54/46/91/171544691.db2.gz JNWIMJINJFXCOG-YUMQZZPRSA-N -1 3 260.290 -0.364 1 0 CBAFHM CS(=O)(=O)[N-]n1c(=O)[nH]c2ccccc2c1=O ZINC000071341195 176130420 /nfs/dbraw/zinc/13/04/20/176130420.db2.gz HZZYYURASQXZLM-UHFFFAOYSA-N -1 3 255.255 -0.807 1 0 CBAFHM N[C@@H](CC(=O)[O-])C(=O)NC(CCCC[NH3+])C(=O)[O-] ZINC000069486546 574415744 /nfs/dbraw/zinc/41/57/44/574415744.db2.gz WXYHJRBZLPHHBS-LURJTMIESA-N -1 3 261.278 -0.681 1 0 endogenous,in-vitro CBAFHM C[C@H](O)C(NC(=O)[C@@H](N)Cc1c[nH]cn1)C(=O)[O-] ZINC000100386873 574417717 /nfs/dbraw/zinc/41/77/17/574417717.db2.gz MWFRRQKSRNTJCI-FSPLSTOPSA-N -1 3 256.262 -0.938 1 0 endogenous,in-vitro CBAFHM C[C@H](O)C(NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)[O-] ZINC000100386873 574417718 /nfs/dbraw/zinc/41/77/18/574417718.db2.gz MWFRRQKSRNTJCI-FSPLSTOPSA-N -1 3 256.262 -0.938 1 0 endogenous,in-vitro CBAFHM C[C@@H](O)[C@H](N)C(=O)NC(Cc1c[nH]cn1)C(=O)[O-] ZINC000100388213 574418223 /nfs/dbraw/zinc/41/82/23/574418223.db2.gz GDUDUWGYZVHEIT-XRGYYRRGSA-N -1 3 256.262 -0.938 1 0 endogenous,in-vitro CBAFHM C[C@@H](O)[C@H](N)C(=O)NC(Cc1cnc[nH]1)C(=O)[O-] ZINC000100388213 574418224 /nfs/dbraw/zinc/41/82/24/574418224.db2.gz GDUDUWGYZVHEIT-XRGYYRRGSA-N -1 3 256.262 -0.938 1 0 endogenous,in-vitro CBAFHM CS(=O)(=O)Nc1ccc(C(=O)[O-])cc1[C@H](O)CN ZINC000004641585 169992503 /nfs/dbraw/zinc/99/25/03/169992503.db2.gz LOXCJQTVAQKLTJ-SECBINFHSA-N -1 3 274.298 -0.252 1 0 CBAFHM COC(=O)C1(NC(=O)[C@H](N)CC(=O)[O-])[C@H](C)[C@@H]1C ZINC000006002656 170167292 /nfs/dbraw/zinc/16/72/92/170167292.db2.gz TYYAGDQUOFWSCB-MTYMFZLTSA-N -1 3 258.274 -0.898 1 0 CBAFHM COc1ccc(S(=O)(=O)N(C)[N-]S(C)(=O)=O)cc1 ZINC000026261228 171477230 /nfs/dbraw/zinc/47/72/30/171477230.db2.gz VTEODMBKCYQGQX-UHFFFAOYSA-N -1 3 294.354 -0.220 1 0 CBAFHM C[C@@H](NC(=O)[C@@H](N)CC(=O)[O-])C(=O)NC1CCCC1 ZINC000026571721 171491954 /nfs/dbraw/zinc/49/19/54/171491954.db2.gz DLBLFBVFAWXGLQ-APPZFPTMSA-N -1 3 271.317 -0.648 1 0 CBAFHM Nc1nc(N)nc(NCCC[C@](N)(C(=O)[O-])C(F)F)n1 ZINC000040395325 174252721 /nfs/dbraw/zinc/25/27/21/174252721.db2.gz JWMAXRFNPYDNPF-SECBINFHSA-N -1 3 291.262 -0.725 1 0 CBAFHM Nc1nccc(-c2cc(N3C[C@H](O)[C@@H](O)C3)ccc2[O-])n1 ZINC000072109192 176316831 /nfs/dbraw/zinc/31/68/31/176316831.db2.gz YZUCJGXJSJSVQK-STQMWFEESA-N -1 3 288.307 -0.027 1 0 CBAFHM N[C@H](Cc1c[nH]cn1)C(=O)N1CCC[C@@H]1C(=O)[O-] ZINC000034273693 571750539 /nfs/dbraw/zinc/75/05/39/571750539.db2.gz LNCFUHAPNTYMJB-RKDXNWHRSA-N -1 3 252.274 -0.645 1 0 endogenous,in-man CBAFHM N[C@H](Cc1cnc[nH]1)C(=O)N1CCC[C@@H]1C(=O)[O-] ZINC000034273693 571750541 /nfs/dbraw/zinc/75/05/41/571750541.db2.gz LNCFUHAPNTYMJB-RKDXNWHRSA-N -1 3 252.274 -0.645 1 0 endogenous,in-man CBAFHM CSCCC(NC(=O)[C@H](N)CCC(N)=O)C(=O)[O-] ZINC000100386472 574417582 /nfs/dbraw/zinc/41/75/82/574417582.db2.gz HPOQFUBUAOYIBO-ZCFIWIBFSA-N -1 3 277.346 -0.266 1 0 endogenous,in-vitro CBAFHM N[C@H](Cc1ccccc1)C(=O)NC(CO)C(=O)[O-] ZINC000100387792 571809034 /nfs/dbraw/zinc/80/90/34/571809034.db2.gz DLPAJMQPGYJOGN-SECBINFHSA-N -1 3 252.270 -0.050 1 0 endogenous,in-vitro CBAFHM O=C1[N-]C(=O)[C@](c2ccccc2)(C2=C[C@@H](O)[C@H](O)C=C2)N1 ZINC000006116333 170177108 /nfs/dbraw/zinc/17/71/08/170177108.db2.gz FEEKFEKCXIDMIS-JMSVASOKSA-N -1 3 286.287 -0.061 1 0 world CBAFHM Cc1ccc2c(c1)[nH]c(=O)n2-c1[n-]nnc1C(N)=O ZINC000040402915 174253619 /nfs/dbraw/zinc/25/36/19/174253619.db2.gz DECNXGHUDDGLEK-UHFFFAOYSA-N -1 3 258.241 -0.156 1 0 CBAFHM Cc1ccc2c(c1)[nH]c(=O)n2-c1nn[n-]c1C(N)=O ZINC000040402915 174253620 /nfs/dbraw/zinc/25/36/20/174253620.db2.gz DECNXGHUDDGLEK-UHFFFAOYSA-N -1 3 258.241 -0.156 1 0 CBAFHM Cc1ccc2c(c1)[nH]c(=O)n2-c1n[n-]nc1C(N)=O ZINC000040402915 174253621 /nfs/dbraw/zinc/25/36/21/174253621.db2.gz DECNXGHUDDGLEK-UHFFFAOYSA-N -1 3 258.241 -0.156 1 0 CBAFHM O=c1[n-]c(=O)n([C@@H]2CC[C@@H](O)[C@H]2O)c2ncsc21 ZINC000072104312 176316118 /nfs/dbraw/zinc/31/61/18/176316118.db2.gz MABWFQWMGMAYSM-PBXRRBTRSA-N -1 3 269.282 -0.797 1 0 CBAFHM CC[C@@H](C)[C@@H](NC(=O)[C@H](N)CCC(N)=O)C(=O)[O-] ZINC000069485799 574415474 /nfs/dbraw/zinc/41/54/74/574415474.db2.gz XITLYYAIPBBHPX-ZXFLCMHBSA-N -1 3 259.306 -0.805 1 0 endogenous,in-man CBAFHM C[C@]1(CN2Cc3cccnc3C2=O)NC(=O)[N-]C1=O ZINC000049525747 525243418 /nfs/dbraw/zinc/24/34/18/525243418.db2.gz UJIPOPYBPYUDID-GFCCVEGCSA-N -1 3 260.253 -0.365 1 0 CBAFHM NC(=O)CC[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000040439659 571762037 /nfs/dbraw/zinc/76/20/37/571762037.db2.gz VHLZDSUANXBJHW-QWRGUYRKSA-N -1 3 293.323 -0.609 1 0 endogenous,in-man CBAFHM NC(=O)CC(NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)[O-] ZINC000100388616 574418372 /nfs/dbraw/zinc/41/83/72/574418372.db2.gz BTNKYZHUGARKEF-SECBINFHSA-N -1 3 295.295 -0.461 1 0 endogenous,in-vitro CBAFHM O=c1[n-]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2F)cc1C(F)F ZINC000096904218 185127889 /nfs/dbraw/zinc/12/78/89/185127889.db2.gz JURCDKOMRODTHK-FMDIHHLLSA-N -1 3 296.201 -0.937 1 0 CBAFHM O=c1[n-]c(=O)n([C@@H]2CO[C@@H](CO)O2)cc1Br ZINC000006524150 170209800 /nfs/dbraw/zinc/20/98/00/170209800.db2.gz PLHVEYZUKLKVIO-NTSWFWBYSA-N -1 3 293.073 -0.837 1 0 CBAFHM C[C@@H](COC(=O)[C@H]1C[C@@H]1C)NC(=O)[C@H](N)CC(=O)[O-] ZINC000027654174 171527371 /nfs/dbraw/zinc/52/73/71/171527371.db2.gz PLDNJENXPXIAMU-XSPKLOCKSA-N -1 3 272.301 -0.508 1 0 CBAFHM CCO[C@H]1C[C@H](n2cc(F)c(=O)[n-]c2=O)O[C@@H]1CO ZINC000028771046 171574688 /nfs/dbraw/zinc/57/46/88/171574688.db2.gz NOTRUWLAEKIHGP-DJLDLDEBSA-N -1 3 274.248 -0.639 1 0 CBAFHM CC(=O)c1cc([O-])cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1 ZINC000040420812 174257437 /nfs/dbraw/zinc/25/74/37/174257437.db2.gz AERZCUPHFMXXLC-FDYHWXHSSA-N -1 3 284.264 -0.587 1 0 CBAFHM N[C@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)[O-] ZINC000034273694 571750611 /nfs/dbraw/zinc/75/06/11/571750611.db2.gz LNCFUHAPNTYMJB-BDAKNGLRSA-N -1 3 252.274 -0.645 1 0 endogenous,in-man CBAFHM N[C@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)[O-] ZINC000034273694 571750615 /nfs/dbraw/zinc/75/06/15/571750615.db2.gz LNCFUHAPNTYMJB-BDAKNGLRSA-N -1 3 252.274 -0.645 1 0 endogenous,in-man CBAFHM NC(=O)CC[C@@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000050027566 571768177 /nfs/dbraw/zinc/76/81/77/571768177.db2.gz VHLZDSUANXBJHW-MNOVXSKESA-N -1 3 293.323 -0.609 1 0 endogenous,in-man CBAFHM CC[C@@H](C)[C@@H](NC(=O)[C@@H](N)CCC(N)=O)C(=O)[O-] ZINC000069485802 574048879 /nfs/dbraw/zinc/04/88/79/574048879.db2.gz XITLYYAIPBBHPX-BKPPORCPSA-N -1 3 259.306 -0.805 1 0 endogenous,in-vitro CBAFHM N[C@H](CCC(=O)[O-])C(=O)NC(CCCC[NH3+])C(=O)[O-] ZINC000069486850 574415898 /nfs/dbraw/zinc/41/58/98/574415898.db2.gz IVSPFJNLTGEQMP-SSDOTTSWSA-N -1 3 275.305 -0.291 1 0 endogenous,in-vitro CBAFHM C[C@@H](O)C(NC(=O)[C@@H](N)Cc1c[nH]cn1)C(=O)[O-] ZINC000100386871 574417763 /nfs/dbraw/zinc/41/77/63/574417763.db2.gz MWFRRQKSRNTJCI-VDTYLAMSSA-N -1 3 256.262 -0.938 1 0 endogenous,in-vitro CBAFHM C[C@@H](O)C(NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)[O-] ZINC000100386871 574417764 /nfs/dbraw/zinc/41/77/64/574417764.db2.gz MWFRRQKSRNTJCI-VDTYLAMSSA-N -1 3 256.262 -0.938 1 0 endogenous,in-vitro CBAFHM C[C@H](O)[C@H](N)C(=O)NC(Cc1c[nH]cn1)C(=O)[O-] ZINC000100388218 571809606 /nfs/dbraw/zinc/80/96/06/571809606.db2.gz GDUDUWGYZVHEIT-XNCJUZBTSA-N -1 3 256.262 -0.938 1 0 endogenous,in-vitro CBAFHM C[C@H](O)[C@H](N)C(=O)NC(Cc1cnc[nH]1)C(=O)[O-] ZINC000100388218 571809624 /nfs/dbraw/zinc/80/96/24/571809624.db2.gz GDUDUWGYZVHEIT-XNCJUZBTSA-N -1 3 256.262 -0.938 1 0 endogenous,in-vitro CBAFHM COc1cc2c(cc1[O-])NC(=O)[C@@H]1C[C@@H](O)CN1C2=O ZINC000006004067 170167054 /nfs/dbraw/zinc/16/70/54/170167054.db2.gz HDTAXVHSWJJNJJ-MUWHJKNJSA-N -1 3 278.264 -0.072 1 0 CBAFHM CC[C@@H](C)[C@H](N)C(=O)N[C@H]1CCC(=O)N(CC(=O)[O-])C1=O ZINC000049112728 522369168 /nfs/dbraw/zinc/36/91/68/522369168.db2.gz NHHJFTZCTQFPNM-FYBVGQRMSA-N -1 3 299.327 -0.922 1 0 CBAFHM NC(=O)CC[C@@H](N)C(=O)N[C@H](Cc1ccccc1)C(=O)[O-] ZINC000050027617 571768440 /nfs/dbraw/zinc/76/84/40/571768440.db2.gz VHLZDSUANXBJHW-GHMZBOCLSA-N -1 3 293.323 -0.609 1 0 endogenous,in-man CBAFHM N[C@@H](Cc1c[nH]cn1)C(=O)NC(Cc1c[nH]cn1)C(=O)[O-] ZINC000069486989 574415982 /nfs/dbraw/zinc/41/59/82/574415982.db2.gz AYZYTLVZFIIVAO-VIFPVBQESA-N -1 3 292.299 -0.353 1 0 endogenous,in-vitro CBAFHM O=c1[n-]c(=O)n([C@@H]2O[C@@H](CO)C[C@@H]2F)cc1Cl ZINC000005808080 170142053 /nfs/dbraw/zinc/14/20/53/170142053.db2.gz WSUYCTSQZMMHEW-GZDOIFTASA-N -1 3 264.640 -0.192 1 0 CBAFHM OC[C@H]1O[C@H](n2ccc3c2nc[n-]c3=S)[C@H](O)[C@@H]1O ZINC000049116185 527624456 /nfs/dbraw/zinc/62/44/56/527624456.db2.gz OYPIKKDDJHSVOA-NKIIXMILSA-N -1 3 283.309 -0.295 1 0 CBAFHM N[C@H](CC(=O)[O-])C(=O)NC(CCCC[NH3+])C(=O)[O-] ZINC000069486544 574415770 /nfs/dbraw/zinc/41/57/70/574415770.db2.gz WXYHJRBZLPHHBS-ZCFIWIBFSA-N -1 3 261.278 -0.681 1 0 endogenous,in-vitro CBAFHM C[C@@H](O)C(NC(=O)[C@H](N)Cc1c[nH]cn1)C(=O)[O-] ZINC000100386858 574417659 /nfs/dbraw/zinc/41/76/59/574417659.db2.gz MWFRRQKSRNTJCI-IYSWYEEDSA-N -1 3 256.262 -0.938 1 0 endogenous,in-vitro CBAFHM C[C@@H](O)C(NC(=O)[C@H](N)Cc1cnc[nH]1)C(=O)[O-] ZINC000100386858 574417660 /nfs/dbraw/zinc/41/76/60/574417660.db2.gz MWFRRQKSRNTJCI-IYSWYEEDSA-N -1 3 256.262 -0.938 1 0 endogenous,in-vitro CBAFHM C[C@@H](NC(=O)NC(C)(C)C)NC(=O)[C@@H](N)CC(=O)[O-] ZINC000001643515 169732163 /nfs/dbraw/zinc/73/21/63/169732163.db2.gz WAIDFOAREZIVFS-RQJHMYQMSA-N -1 3 274.321 -0.652 1 0 CBAFHM O=C1[N-]C(=O)[C@](c2ccccc2)(C2=C[C@H](O)[C@H](O)C=C2)N1 ZINC000006116332 170177159 /nfs/dbraw/zinc/17/71/59/170177159.db2.gz FEEKFEKCXIDMIS-XUJVJEKNSA-N -1 3 286.287 -0.061 1 0 world CBAFHM NC[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000036519832 172638016 /nfs/dbraw/zinc/63/80/16/172638016.db2.gz QXDQIONFEUSGQV-UWVGGRQHSA-N -1 3 251.286 -0.916 1 0 CBAFHM CSCCC(NC(=O)[C@@H](N)CCC(N)=O)C(=O)[O-] ZINC000100386474 574417542 /nfs/dbraw/zinc/41/75/42/574417542.db2.gz HPOQFUBUAOYIBO-LURJTMIESA-N -1 3 277.346 -0.266 1 0 endogenous,in-vitro CBAFHM NC(=O)CC[C@H](N)C(=O)N[C@H](Cc1ccccc1)C(=O)[O-] ZINC000050026941 571765500 /nfs/dbraw/zinc/76/55/00/571765500.db2.gz VHLZDSUANXBJHW-WDEREUQCSA-N -1 3 293.323 -0.609 1 0 endogenous,in-man CBAFHM N[C@H](CCCC[NH3+])C(=O)NC(CC(=O)[O-])C(=O)[O-] ZINC000100387402 574417969 /nfs/dbraw/zinc/41/79/69/574417969.db2.gz AFRMUGBNXKUXOF-ZCFIWIBFSA-N -1 3 261.278 -0.681 1 0 endogenous,in-vitro CBAFHM CSCC[C@@H](N)C(=O)NC(C(=O)[O-])[C@@H](C)O ZINC000100387661 574418034 /nfs/dbraw/zinc/41/80/34/574418034.db2.gz IXDFNJPFNCAUMN-PHDIDXHHSA-N -1 3 250.320 -0.151 1 0 endogenous,in-vitro CBAFHM