smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C1NC(=O)[C@]2(N1)NC(=O)Nc1ccccc12 ZINC000000002762 182794586 /nfs/dbraw/zinc/79/45/86/182794586.db2.gz RDHWNHOFYJWDPT-JTQLQIEISA-N 0 0 232.199 -0.186 1 0 BBAFRN Nc1nc2c(nnn2[C@H]2C=C[C@@H](CO)C2)c(N)n1 ZINC000000010553 181785477 /nfs/dbraw/zinc/78/54/77/181785477.db2.gz LLFPEISXMFXSKQ-RITPCOANSA-N 0 0 247.262 -0.505 1 0 BBAFRN O=c1nc(NO)ccn1[C@@H]1C[C@@H](F)[C@H](CO)O1 ZINC000000011703 183010437 /nfs/dbraw/zinc/01/04/37/183010437.db2.gz ZVAQUCFETNYFQI-CHKWXVPMSA-N 0 0 245.210 -0.338 1 0 BBAFRN O=c1nc(NO)ccn1[C@@H]1C=C[C@H](CO)O1 ZINC000000011706 183009747 /nfs/dbraw/zinc/00/97/47/183009747.db2.gz NOWPQKRYIWDZKV-SVRRBLITSA-N 0 0 225.204 -0.510 1 0 BBAFRN Cc1cn([C@@H]2CO[C@H](CO)S2)c(=O)[nH]c1=O ZINC000000016386 179560763 /nfs/dbraw/zinc/56/07/63/179560763.db2.gz GGTPCAVZUYRRNL-BQBZGAKWSA-N 0 0 244.272 -0.575 1 0 BBAFRN Nc1nc2c(ncn2/C=C2/C[C@@H]2CO)c(=O)[nH]1 ZINC000000022952 181791473 /nfs/dbraw/zinc/79/14/73/181791473.db2.gz BGLCIGGDZYNYIQ-HYIMLASBSA-N 0 0 233.231 -0.445 1 0 BBAFRN CCOC(=O)[C@@H]1CNC(=O)C[C@@H]1C(=O)OCC ZINC000000024927 170259607 /nfs/dbraw/zinc/25/96/07/170259607.db2.gz UQEOQUSKESWWGY-JGVFFNPUSA-N 0 0 243.259 -0.135 1 0 BBAFRN CCOC(=O)Cn1c(=O)sn(C)c1=O ZINC000000027362 170237129 /nfs/dbraw/zinc/23/71/29/170237129.db2.gz PCOFMUGCMQCFEI-UHFFFAOYSA-N 0 0 218.234 -0.828 1 0 BBAFRN CN1C(=O)N[C@]2(O)c3ccccc3C(=O)[C@]12O ZINC000000047818 188098741 /nfs/dbraw/zinc/09/87/41/188098741.db2.gz BHQIXCRZKCNESW-WDEREUQCSA-N 0 0 234.211 -0.628 1 0 BBAFRN CNC(=O)CN1C(=O)[C@@H]2[C@H]3C=C[C@H](C3)[C@@H]2C1=O ZINC000000083343 173273452 /nfs/dbraw/zinc/27/34/52/173273452.db2.gz JGCHIIWIPAJPHC-SWOGREBESA-N 0 0 234.255 -0.461 1 0 BBAFRN CC1(C)OC[C@H](Cn2ccc(=O)[nH]c2=O)O1 ZINC000000105358 187582656 /nfs/dbraw/zinc/58/26/56/187582656.db2.gz ISTPPPFJMHAFCB-ZETCQYMHSA-N 0 0 226.232 -0.312 1 0 BBAFRN COc1nc(C(N)=O)nc(N2CCCCC2)n1 ZINC000000140987 132312830 /nfs/dbraw/zinc/31/28/30/132312830.db2.gz DQJQORAVUSEYIJ-UHFFFAOYSA-N 0 0 237.263 -0.031 1 0 BBAFRN O[C@H]1CO[C@H](OCc2ccccc2)[C@@H](O)[C@H]1O ZINC000001319651 183247039 /nfs/dbraw/zinc/24/70/39/183247039.db2.gz XUGMDBJXWCFLRQ-BJDJZHNGSA-N 0 0 240.255 -0.358 1 0 BBAFRN C[NH2+][C@@H](Cc1c(S)ncn1C)C(=O)[O-] ZINC000001492827 560180690 /nfs/dbraw/zinc/18/06/90/560180690.db2.gz VBMIRSPJYVMQOI-YFKPBYRVSA-N 0 0 215.278 -0.076 1 0 in-vitro BBAFRN COc1ccc2c(c1)[n+]([O-])c(N)n[n+]2[O-] ZINC000001533083 175217119 /nfs/dbraw/zinc/21/71/19/175217119.db2.gz DWXUPPMNVGGYRX-UHFFFAOYSA-N 0 0 208.177 -0.908 1 0 BBAFRN COc1ccc2c(c1)[n+]([O-])nc(N)[n+]2[O-] ZINC000001533084 175216886 /nfs/dbraw/zinc/21/68/86/175216886.db2.gz SNFKHZDIFBMFMT-UHFFFAOYSA-N 0 0 208.177 -0.908 1 0 BBAFRN COCCNC(=O)c1ccc2c(c1)no[n+]2[O-] ZINC000001580118 174328348 /nfs/dbraw/zinc/32/83/48/174328348.db2.gz UQLDLNFTEQYDHD-UHFFFAOYSA-N 0 0 237.215 -0.163 1 0 BBAFRN OC[C@@H]1C[C@@H](O)[C@H](n2cnc3cncnc32)O1 ZINC000001600309 183130432 /nfs/dbraw/zinc/13/04/32/183130432.db2.gz BOJFTFQOILPIMX-SKWCMTHISA-N 0 0 236.231 -0.533 1 0 BBAFRN NC(=O)c1cccc(OC[C@@H](O)CO)c1 ZINC000001608485 181305814 /nfs/dbraw/zinc/30/58/14/181305814.db2.gz SQWRAXQBXAETRO-QMMMGPOBSA-N 0 0 211.217 -0.483 1 0 BBAFRN Nc1ncnc2c1ncn2CC=C(CO)CO ZINC000001610264 581100346 /nfs/dbraw/zinc/10/03/46/581100346.db2.gz GVACIKDVFKGHHK-UHFFFAOYSA-N 0 0 235.247 -0.681 1 0 BBAFRN Nc1nc2c(ncn2[C@H]2C=C[C@@H](CO)O2)c(=O)[nH]1 ZINC000001617189 181791622 /nfs/dbraw/zinc/79/16/22/181791622.db2.gz FZYYPNOHKXTKLI-NTSWFWBYSA-N 0 0 249.230 -0.852 1 0 BBAFRN COC(=O)C[C@H]1NC(=O)[C@H]1C1(C)OCCO1 ZINC000001631536 173639028 /nfs/dbraw/zinc/63/90/28/173639028.db2.gz RADSUPFKGXFKEK-SVRRBLITSA-N 0 0 229.232 -0.573 1 0 BBAFRN CCNc1cnc2c(n1)c(=O)n(C)c(=O)n2C ZINC000001634923 170175746 /nfs/dbraw/zinc/17/57/46/170175746.db2.gz BSBFNRWYEWTDIV-UHFFFAOYSA-N 0 0 235.247 -0.541 1 0 BBAFRN Cc1cn([C@@H]2C[C@@H](O)[C@H](CO)C2)c(=O)[nH]c1=O ZINC000001635696 179560496 /nfs/dbraw/zinc/56/04/96/179560496.db2.gz ZOZRLTAJWLEGLG-XHNCKOQMSA-N 0 0 240.259 -0.851 1 0 BBAFRN O=c1[nH]c(=O)n(COCCO)c2ccsc21 ZINC000001645963 182969679 /nfs/dbraw/zinc/96/96/79/182969679.db2.gz KQJFJTDJNGEQPT-UHFFFAOYSA-N 0 0 242.256 -0.282 1 0 BBAFRN CNC(=O)CCNC(=O)CCC(=O)N(C)C ZINC000001652752 173255404 /nfs/dbraw/zinc/25/54/04/173255404.db2.gz ORSCCBXANBRZNV-UHFFFAOYSA-N 0 0 229.280 -0.893 1 0 BBAFRN CNC(=O)CN(C)C(=O)CCC(=O)N(C)C ZINC000001652758 173264280 /nfs/dbraw/zinc/26/42/80/173264280.db2.gz OESABNWIXLAAPF-UHFFFAOYSA-N 0 0 229.280 -0.941 1 0 BBAFRN CC(=O)N[C@H]1[C@H](CO)O[C@@H]2OC(C)(C)O[C@@H]21 ZINC000001653595 188274073 /nfs/dbraw/zinc/27/40/73/188274073.db2.gz NGDMCQAAEDAQDO-RBXMUDONSA-N 0 0 231.248 -0.640 1 0 BBAFRN Nc1ncnc2c1ncn2CCCNO ZINC000001862497 181810112 /nfs/dbraw/zinc/81/01/12/181810112.db2.gz VPCVNELWHANTOZ-UHFFFAOYSA-N 0 0 208.225 -0.223 1 0 BBAFRN CCOC(=O)CN1C(=O)CN2C(=O)CC[C@@H]12 ZINC000002012442 170218149 /nfs/dbraw/zinc/21/81/49/170218149.db2.gz ZUXSSJNJCFKETG-SSDOTTSWSA-N 0 0 226.232 -0.660 1 0 BBAFRN O=C1CCC(=O)N1COCN1C(=O)CCC1=O ZINC000002023716 560185827 /nfs/dbraw/zinc/18/58/27/560185827.db2.gz QIKFOEHAAPDKRH-UHFFFAOYSA-N 0 0 240.215 -0.784 1 0 in-vitro BBAFRN CC(C)[C@@H]([NH3+])C(=O)N[C@H](CCCC[NH3+])C(=O)[O-] ZINC000002564637 571683370 /nfs/dbraw/zinc/68/33/70/571683370.db2.gz JKHXYJKMNSSFFL-RKDXNWHRSA-N 0 0 245.323 -0.332 1 0 endogenous,in-man BBAFRN Nc1nc(=O)n([C@H]2C=C(F)[C@@H](CO)O2)cc1F ZINC000003581682 581100649 /nfs/dbraw/zinc/10/06/49/581100649.db2.gz ZLPXROLFQUPNHI-RNFRBKRXSA-N 0 0 245.185 -0.292 1 0 BBAFRN Nc1nc(=O)n([C@@H]2C=C(F)[C@H](CO)O2)cc1F ZINC000003581688 581100715 /nfs/dbraw/zinc/10/07/15/581100715.db2.gz ZLPXROLFQUPNHI-BQBZGAKWSA-N 0 0 245.185 -0.292 1 0 BBAFRN O=c1ccn([C@H]2S[C@@H](CO)C=C2F)c(=O)[nH]1 ZINC000003584567 183005607 /nfs/dbraw/zinc/00/56/07/183005607.db2.gz JPSWGILVBMOSJN-XRGYYRRGSA-N 0 0 244.247 -0.004 1 0 BBAFRN NC(=[NH2+])NCc1cc(N)cc(C(=O)[O-])c1 ZINC000003591726 181190645 /nfs/dbraw/zinc/19/06/45/181190645.db2.gz DOTAXENHNYOMRI-UHFFFAOYSA-N 0 0 208.221 -0.050 1 0 BBAFRN O=c1ccn([C@@H]2C=C(F)[C@@H](CO)O2)c(=O)[nH]1 ZINC000003629286 183003661 /nfs/dbraw/zinc/00/36/61/183003661.db2.gz NAEUPXNMYRYGMX-SVRRBLITSA-N 0 0 228.179 -0.720 1 0 BBAFRN Nc1nc(=O)n([C@@H]2C=C(F)[C@@H](CO)O2)cc1F ZINC000003629291 581100768 /nfs/dbraw/zinc/10/07/68/581100768.db2.gz ZLPXROLFQUPNHI-RQJHMYQMSA-N 0 0 245.185 -0.292 1 0 BBAFRN CCOC(=O)[C@H]1CNC(=O)C[C@H]1C(=O)OCC ZINC000003784102 170282236 /nfs/dbraw/zinc/28/22/36/170282236.db2.gz UQEOQUSKESWWGY-SFYZADRCSA-N 0 0 243.259 -0.135 1 0 BBAFRN CO[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1O ZINC000003798296 174906752 /nfs/dbraw/zinc/90/67/52/174906752.db2.gz IXDUVZSLQPFQQK-OOZYFLPDSA-N 0 0 242.231 -0.903 1 0 BBAFRN Nc1ccn([C@@H]2C[C@H](CO)[C@@H](O)[C@@H]2F)c(=O)n1 ZINC000003800644 181760394 /nfs/dbraw/zinc/76/03/94/181760394.db2.gz KNJJHIJGVQSBQQ-SQEXRHODSA-N 0 0 243.238 -0.922 1 0 BBAFRN CC[C@@]1(CO)CO[C@@H](CC(=O)[O-])C[NH2+]1 ZINC000003808884 171212682 /nfs/dbraw/zinc/21/26/82/171212682.db2.gz YADOKCLZAIDRMN-IONNQARKSA-N 0 0 203.238 -0.409 1 0 BBAFRN CNC(=O)CN1C(=O)[C@@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O ZINC000004009352 173272938 /nfs/dbraw/zinc/27/29/38/173272938.db2.gz JGCHIIWIPAJPHC-OXMRFTEPSA-N 0 0 234.255 -0.461 1 0 BBAFRN CNC(=O)CN1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@@H]2C1=O ZINC000004009353 173273260 /nfs/dbraw/zinc/27/32/60/173273260.db2.gz JGCHIIWIPAJPHC-MBLNEYKQSA-N 0 0 234.255 -0.461 1 0 BBAFRN CN(C)C(=O)CN1C(=O)[C@@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O ZINC000004009357 172363617 /nfs/dbraw/zinc/36/36/17/172363617.db2.gz LCBPQPJCOHSHBE-CBZSFBHOSA-N 0 0 248.282 -0.118 1 0 BBAFRN CN(C)C(=O)CN1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@@H]2C1=O ZINC000004009358 172364321 /nfs/dbraw/zinc/36/43/21/172364321.db2.gz LCBPQPJCOHSHBE-OEIWMXHLSA-N 0 0 248.282 -0.118 1 0 BBAFRN CN(C)c1ncc2ncc(=O)n(C)c2n1 ZINC000004238472 172581415 /nfs/dbraw/zinc/58/14/15/172581415.db2.gz KUORRJBRKJMMQI-UHFFFAOYSA-N 0 0 205.221 -0.211 1 0 aggregator BBAFRN COCCn1c(=O)cnc2cnc(OC)nc21 ZINC000004238813 174427895 /nfs/dbraw/zinc/42/78/95/174427895.db2.gz LIXVKZPVTXLYAN-UHFFFAOYSA-N 0 0 236.231 -0.159 1 0 BBAFRN COCCc1n[n+]([O-])c2ccccc2[n+]1[O-] ZINC000004393124 174424114 /nfs/dbraw/zinc/42/41/14/174424114.db2.gz YUQABXKDXVGEBK-UHFFFAOYSA-N 0 0 221.216 -0.310 1 0 BBAFRN Cc1cn([C@@H]2C[C@H](CO)C[C@@H]2O)c(=O)[nH]c1=O ZINC000005022777 179560734 /nfs/dbraw/zinc/56/07/34/179560734.db2.gz UOMIFHHXGMACGF-YIZRAAEISA-N 0 0 240.259 -0.851 1 0 BBAFRN Cc1nc(N)c(N2CC[NH2+]CC2)c(=O)[nH]1 ZINC000005503677 132317588 /nfs/dbraw/zinc/31/75/88/132317588.db2.gz BMSARQMIZSIXLI-UHFFFAOYSA-N 0 0 209.253 -0.518 1 0 BBAFRN Nc1ncnc2c1ncn2[C@@H]1OC(CO)=C[C@@H]1O ZINC000005594751 181810679 /nfs/dbraw/zinc/81/06/79/181810679.db2.gz SXGNBHGKRKMCRE-QUBYGPBYSA-N 0 0 249.230 -0.826 1 0 BBAFRN Nc1nc(=O)n([C@H]2O[C@@H](CO)C[C@@H]2F)cc1F ZINC000005722301 181779294 /nfs/dbraw/zinc/77/92/94/181779294.db2.gz PQIIAWFMYCQACX-FOHZUACHSA-N 0 0 247.201 -0.418 1 0 BBAFRN CC1(C)O[C@@H]2C[C@@](O)(CO)C[C@@H](O)[C@@H]2O1 ZINC000005741960 187249044 /nfs/dbraw/zinc/24/90/44/187249044.db2.gz CZCDWUBGKAXDNN-BDNRQGISSA-N 0 0 218.249 -0.615 1 0 BBAFRN O=c1ccn([C@H]2O[C@@H](CO)C[C@H]2F)c(=O)[nH]1 ZINC000005808254 183004952 /nfs/dbraw/zinc/00/49/52/183004952.db2.gz YTLACGJEZOUGQP-JKMUOGBPSA-N 0 0 230.195 -0.846 1 0 BBAFRN O=c1ccn([C@H]2O[C@@H](CO)C[C@@H]2F)c(=O)[nH]1 ZINC000005808257 183004983 /nfs/dbraw/zinc/00/49/83/183004983.db2.gz YTLACGJEZOUGQP-CHKWXVPMSA-N 0 0 230.195 -0.846 1 0 BBAFRN O=c1ccn([C@H]2CSC[C@@H](CO)C2)c(=O)[nH]1 ZINC000005809250 183004914 /nfs/dbraw/zinc/00/49/14/183004914.db2.gz DFCMYYNNUSIPQC-HTQZYQBOSA-N 0 0 242.300 -0.177 1 0 BBAFRN Cc1cn([C@H]2C[C@@H](O)[C@@H](CO)C2)c(=O)[nH]c1=O ZINC000005811132 179560379 /nfs/dbraw/zinc/56/03/79/179560379.db2.gz ZOZRLTAJWLEGLG-IWSPIJDZSA-N 0 0 240.259 -0.851 1 0 BBAFRN CCOC(=O)[C@@]1(C)C[C@H](O)C(=O)N1C ZINC000005823204 170262593 /nfs/dbraw/zinc/26/25/93/170262593.db2.gz AZBHNAFMWGXTMQ-IMTBSYHQSA-N 0 0 201.222 -0.469 1 0 BBAFRN CCOC(=O)[C@@]1(C)C[C@@H](O)C(=O)N1C ZINC000005823205 170262592 /nfs/dbraw/zinc/26/25/92/170262592.db2.gz AZBHNAFMWGXTMQ-HZGVNTEJSA-N 0 0 201.222 -0.469 1 0 BBAFRN O=c1ccn([C@H]2O[C@@H](CO)[C@@H](F)[C@@H]2F)c(=O)[nH]1 ZINC000005824088 183004942 /nfs/dbraw/zinc/00/49/42/183004942.db2.gz ZACSMWVJEMXZMV-UCVXFZOQSA-N 0 0 248.185 -0.898 1 0 BBAFRN O=c1ccn([C@@H]2O[C@@H](CO)[C@@H](F)[C@@H]2F)c(=O)[nH]1 ZINC000005824089 183004572 /nfs/dbraw/zinc/00/45/72/183004572.db2.gz ZACSMWVJEMXZMV-VXUIKNBNSA-N 0 0 248.185 -0.898 1 0 BBAFRN CCOC(=O)N[C@H]1[C@@H](OC)[C@@H]2O[C@H]1CC2=O ZINC000005834893 170242992 /nfs/dbraw/zinc/24/29/92/170242992.db2.gz IRWGJTXPSLHVCV-JQCXWYLXSA-N 0 0 229.232 -0.144 1 0 BBAFRN CCOC(=O)N[C@@H]1[C@H]2CC(=O)[C@H](O2)[C@@H]1OC ZINC000005834908 170243319 /nfs/dbraw/zinc/24/33/19/170243319.db2.gz IRWGJTXPSLHVCV-LURQLKTLSA-N 0 0 229.232 -0.144 1 0 BBAFRN O=C([O-])[C@H]1[NH2+]C[C@H]2C(Br)=NO[C@H]21 ZINC000005851163 187248394 /nfs/dbraw/zinc/24/83/94/187248394.db2.gz QVEATFSVDQDOGW-FLRLBIABSA-N 0 0 235.037 -0.234 1 0 BBAFRN CNC(=S)N1CCN(C(C)=O)C1=S ZINC000005855371 173315806 /nfs/dbraw/zinc/31/58/06/173315806.db2.gz DSDKEXPYZIMSCM-UHFFFAOYSA-N 0 0 217.319 -0.060 1 0 BBAFRN Nc1ncnc2c1nnn2[C@H]1CO[C@@H](CO)C1 ZINC000005941114 181810927 /nfs/dbraw/zinc/81/09/27/181810927.db2.gz QZCMHOFGDPTVHI-PHDIDXHHSA-N 0 0 236.235 -0.874 1 0 BBAFRN O=c1c2ncn(COCCO)c2nc2[nH]ccn21 ZINC000005975120 183086038 /nfs/dbraw/zinc/08/60/38/183086038.db2.gz KZOKJEZZKNABNK-UHFFFAOYSA-N 0 0 249.230 -0.249 1 0 BBAFRN C[C@@](O)(CO)[C@@H]1CC[C@](C)(O)[C@@H](O)C1 ZINC000006032111 177476732 /nfs/dbraw/zinc/47/67/32/177476732.db2.gz QEFNQQRVZDFDIJ-XFWSIPNHSA-N 0 0 204.266 -0.358 1 0 biogenic,in-man BBAFRN C[C@@](O)(CO)[C@H]1CC[C@@](C)(O)[C@@H](O)C1 ZINC000006067325 571690873 /nfs/dbraw/zinc/69/08/73/571690873.db2.gz QEFNQQRVZDFDIJ-AXTSPUMRSA-N 0 0 204.266 -0.358 1 0 endogenous,in-man BBAFRN C[C@@](O)(CO)[C@@H]1CC[C@@](C)(O)[C@@H](O)C1 ZINC000006067338 571690902 /nfs/dbraw/zinc/69/09/02/571690902.db2.gz QEFNQQRVZDFDIJ-UTINFBMNSA-N 0 0 204.266 -0.358 1 0 endogenous,in-man BBAFRN CCOC(OCC)C1=NO[C@H]2[C@H](O)[C@@H](O)O[C@@H]12 ZINC000006403840 170315642 /nfs/dbraw/zinc/31/56/42/170315642.db2.gz JQLILWSWNBIOIP-JBDRJPRFSA-N 0 0 247.247 -0.782 1 0 BBAFRN CCOC(OCC)C1=NO[C@H]2[C@H](O)[C@H](O)O[C@@H]12 ZINC000006403841 170316132 /nfs/dbraw/zinc/31/61/32/170316132.db2.gz JQLILWSWNBIOIP-XSPKLOCKSA-N 0 0 247.247 -0.782 1 0 BBAFRN CC(=O)O[C@H]1[C@H](C)O[C@@H](O)C[C@]1(C)O ZINC000006469304 560205693 /nfs/dbraw/zinc/20/56/93/560205693.db2.gz YJOQPCPEUGDGFS-VHKYIWFCSA-N 0 0 204.222 -0.204 1 0 in-vitro BBAFRN C[C@]1(CO)OC[C@H](n2ccc(N)nc2=O)O1 ZINC000006491126 177465057 /nfs/dbraw/zinc/46/50/57/177465057.db2.gz GNWOMQNBBAUDDG-APPZFPTMSA-N 0 0 227.220 -0.921 1 0 BBAFRN NC(=O)c1cccc(OC[C@H](O)CO)c1 ZINC000006511762 181305769 /nfs/dbraw/zinc/30/57/69/181305769.db2.gz SQWRAXQBXAETRO-MRVPVSSYSA-N 0 0 211.217 -0.483 1 0 BBAFRN O=c1ccn([C@@H]2C=C(F)[C@H](CO)O2)c(=O)[nH]1 ZINC000006524716 183003717 /nfs/dbraw/zinc/00/37/17/183003717.db2.gz NAEUPXNMYRYGMX-XPUUQOCRSA-N 0 0 228.179 -0.720 1 0 BBAFRN O=c1ccn([C@H]2C=C(F)[C@@H](CO)O2)c(=O)[nH]1 ZINC000006524792 183004706 /nfs/dbraw/zinc/00/47/06/183004706.db2.gz NAEUPXNMYRYGMX-HTRCEHHLSA-N 0 0 228.179 -0.720 1 0 BBAFRN Nc1nc2c(ncn2C[C@H]2C[C@H]2CO)c(=O)[nH]1 ZINC000006585515 181791609 /nfs/dbraw/zinc/79/16/09/181791609.db2.gz YHAFOJGTKMTKHW-RITPCOANSA-N 0 0 235.247 -0.670 1 0 BBAFRN NC(=O)CNC(=O)COC(=O)c1ccccc1 ZINC000007896673 181234292 /nfs/dbraw/zinc/23/42/92/181234292.db2.gz XYGUXAGVJDBSBP-UHFFFAOYSA-N 0 0 236.227 -0.555 1 0 BBAFRN C[C@H]1C[C@]2(O)c3no[n+]([O-])c3CC[C@H]2N1O ZINC000007991625 177388094 /nfs/dbraw/zinc/38/80/94/177388094.db2.gz NSIBDLLGOLJQBW-MTQIGAJGSA-N 0 0 227.220 -0.706 1 0 BBAFRN COCCNC(=O)[C@]1(C)C=CCN1C(C)=O ZINC000007992738 174327984 /nfs/dbraw/zinc/32/79/84/174327984.db2.gz KAXMEWCQKFVLDV-NSHDSACASA-N 0 0 226.276 -0.074 1 0 BBAFRN COCCNC(=O)[C@@]1(C)C=CCN1C(C)=O ZINC000007992739 174327031 /nfs/dbraw/zinc/32/70/31/174327031.db2.gz KAXMEWCQKFVLDV-LLVKDONJSA-N 0 0 226.276 -0.074 1 0 BBAFRN [NH3+]CC[C@@H](CC(=O)[O-])[C@@H](C[NH3+])CCC(=O)[O-] ZINC000012502761 181403035 /nfs/dbraw/zinc/40/30/35/181403035.db2.gz QMRGRIXXWLVLTR-JGVFFNPUSA-N 0 0 232.280 -0.134 1 0 in-vivo BBAFRN O[C@@H]1[C@@H](O)CO[C@@H](OCc2ccccc2)[C@H]1O ZINC000012670933 183247036 /nfs/dbraw/zinc/24/70/36/183247036.db2.gz XUGMDBJXWCFLRQ-WHOHXGKFSA-N 0 0 240.255 -0.358 1 0 BBAFRN Nc1nc2c(nnn2[C@@H]2CC[C@@H](CO)C2)c(N)n1 ZINC000013215126 181785190 /nfs/dbraw/zinc/78/51/90/181785190.db2.gz XVVDNPNNTOBKDF-PHDIDXHHSA-N 0 0 249.278 -0.281 1 0 BBAFRN Nc1nc2c(nnn2[C@@H]2C=C[C@@H](CO)C2)c(N)n1 ZINC000013215129 181784601 /nfs/dbraw/zinc/78/46/01/181784601.db2.gz LLFPEISXMFXSKQ-PHDIDXHHSA-N 0 0 247.262 -0.505 1 0 BBAFRN Nc1nc2c(nnn2[C@H]2C=C[C@H](CO)C2)c(N)n1 ZINC000013215131 181785244 /nfs/dbraw/zinc/78/52/44/181785244.db2.gz LLFPEISXMFXSKQ-WDSKDSINSA-N 0 0 247.262 -0.505 1 0 BBAFRN C[C@H]1COC(=O)[C@H]2[C@@H]1C[C@H](O)[C@@H]2CO ZINC000013328536 177287145 /nfs/dbraw/zinc/28/71/45/177287145.db2.gz STSJHYHSVQPPEC-BGKGJTHRSA-N 0 0 200.234 -0.215 1 0 biogenic,in-vitro BBAFRN O=C1[N-]C(=O)/C(=C2\CCNC(=O)c3[nH]ccc32)N1 ZINC000013375045 187391846 /nfs/dbraw/zinc/39/18/46/187391846.db2.gz MOYLWFAZPQYOGQ-VURMDHGXSA-N 0 0 246.226 -0.301 1 0 BBAFRN CCCCC1(O)C[C@@H](O)C(O)[C@@H](O)C1 ZINC000013380465 560215970 /nfs/dbraw/zinc/21/59/70/560215970.db2.gz AQMAVSQMURUBIB-BQKDNTBBSA-N 0 0 204.266 -0.216 1 0 biogenic,in-vitro BBAFRN C[C@@H]1C[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1O ZINC000013454886 176384801 /nfs/dbraw/zinc/38/48/01/176384801.db2.gz WWXGAYAYPQEAGA-GCXDCGAKSA-N 0 0 249.274 -0.289 1 0 BBAFRN NN1C(=O)Nc2ccccc2[C@]12NC(=O)NC2=O ZINC000013455819 181509370 /nfs/dbraw/zinc/50/93/70/181509370.db2.gz YYQPNSRPIWZGMS-JTQLQIEISA-N 0 0 247.214 -0.600 1 0 BBAFRN C[C@H]1O[C@H]1/C=C/C(=O)OC[C@@H]1COC(=O)[C@@H]1O ZINC000013461282 560217050 /nfs/dbraw/zinc/21/70/50/560217050.db2.gz MDZROSJVVHMKCB-AXAUOUQKSA-N 0 0 242.227 -0.593 1 0 in-vitro BBAFRN C[C@@H]1O[C@H]1/C=C/C(=O)OC[C@@H]1COC(=O)[C@@H]1O ZINC000013461284 560217025 /nfs/dbraw/zinc/21/70/25/560217025.db2.gz MDZROSJVVHMKCB-OYXGOUFPSA-N 0 0 242.227 -0.593 1 0 in-vitro BBAFRN C[C@H]1O[C@@H]1/C=C/C(=O)OC[C@@H]1COC(=O)[C@@H]1O ZINC000013461286 560217043 /nfs/dbraw/zinc/21/70/43/560217043.db2.gz MDZROSJVVHMKCB-GKAXFFIRSA-N 0 0 242.227 -0.593 1 0 in-vitro BBAFRN C[C@@H]1O[C@@H]1/C=C/C(=O)OC[C@@H]1COC(=O)[C@@H]1O ZINC000013461288 560217014 /nfs/dbraw/zinc/21/70/14/560217014.db2.gz MDZROSJVVHMKCB-BKJOLJEDSA-N 0 0 242.227 -0.593 1 0 in-vitro BBAFRN O=c1ccn([C@@H]2S[C@H](CO)C=C2F)c(=O)[nH]1 ZINC000013491880 183005838 /nfs/dbraw/zinc/00/58/38/183005838.db2.gz JPSWGILVBMOSJN-YLWLKBPMSA-N 0 0 244.247 -0.004 1 0 BBAFRN C[C@H]1C[C@@]2(O)c3no[n+]([O-])c3CC[C@H]2N1O ZINC000013510648 177352523 /nfs/dbraw/zinc/35/25/23/177352523.db2.gz NSIBDLLGOLJQBW-KWPFTWCOSA-N 0 0 227.220 -0.706 1 0 BBAFRN O=c1ccn([C@@H]2CC(F)(F)[C@H](CO)O2)c(=O)[nH]1 ZINC000013524539 183003479 /nfs/dbraw/zinc/00/34/79/183003479.db2.gz ILYJQDXYIVBGBE-FSPLSTOPSA-N 0 0 248.185 -0.548 1 0 BBAFRN O=c1ccn([C@H]2CC(F)(F)[C@H](CO)O2)c(=O)[nH]1 ZINC000013524542 183005129 /nfs/dbraw/zinc/00/51/29/183005129.db2.gz ILYJQDXYIVBGBE-CAHLUQPWSA-N 0 0 248.185 -0.548 1 0 BBAFRN Nc1nc(=O)n([C@H]2C=C(F)[C@H](CO)O2)cc1F ZINC000013524573 581100968 /nfs/dbraw/zinc/10/09/68/581100968.db2.gz ZLPXROLFQUPNHI-NKWVEPMBSA-N 0 0 245.185 -0.292 1 0 BBAFRN O=c1ccn([C@H]2C=C(F)[C@H](CO)O2)c(=O)[nH]1 ZINC000013524580 183004939 /nfs/dbraw/zinc/00/49/39/183004939.db2.gz NAEUPXNMYRYGMX-POYBYMJQSA-N 0 0 228.179 -0.720 1 0 BBAFRN COC[C@H](CO[P@@](=O)([O-])OCC[NH3+])OC ZINC000013533386 560218762 /nfs/dbraw/zinc/21/87/62/560218762.db2.gz PTCHLTYDAIWNSD-SSDOTTSWSA-N 0 0 243.196 -0.260 1 0 in-vitro BBAFRN O[C@@H]1O[C@H](CSC(F)F)[C@@H](O)[C@H]1O ZINC000013544495 183213863 /nfs/dbraw/zinc/21/38/63/183213863.db2.gz IPRLVVIDWSWLGS-TXICZTDVSA-N 0 0 216.205 -0.619 1 0 BBAFRN O[C@H]1[C@@H](O)O[C@H](CSC(F)F)[C@H]1O ZINC000013544497 183249538 /nfs/dbraw/zinc/24/95/38/183249538.db2.gz IPRLVVIDWSWLGS-AIHAYLRMSA-N 0 0 216.205 -0.619 1 0 BBAFRN NC(=O)CC[C@H](NC(=O)c1ccccc1)C(N)=O ZINC000013558647 181227676 /nfs/dbraw/zinc/22/76/76/181227676.db2.gz BXICTDGUEKFAKX-VIFPVBQESA-N 0 0 249.270 -0.464 1 0 BBAFRN CC[C@@H](C(N)=O)N1C[C@H](C(=O)OC)CC1=O ZINC000013559064 170675989 /nfs/dbraw/zinc/67/59/89/170675989.db2.gz VMVVZQZMGXGYJC-RQJHMYQMSA-N 0 0 228.248 -0.728 1 0 BBAFRN CC[C@@H](C(N)=O)N1C[C@@H](NC(=O)OC)CC1=O ZINC000013559067 170675809 /nfs/dbraw/zinc/67/58/09/170675809.db2.gz RXUDAGJMGUCAAE-BQBZGAKWSA-N 0 0 243.263 -0.793 1 0 BBAFRN CC[C@@H](C(N)=O)N1C[C@H](CO[N+](=O)[O-])CC1=O ZINC000013559081 170676165 /nfs/dbraw/zinc/67/61/65/170676165.db2.gz NNDLJCGSVUKDRH-RQJHMYQMSA-N 0 0 245.235 -0.693 1 0 BBAFRN C[C@H]1CN(O)[C@@H]2CCc3c(no[n+]3[O-])[C@]21O ZINC000013590607 177272919 /nfs/dbraw/zinc/27/29/19/177272919.db2.gz VHHYIVAIZVRWGA-MTQIGAJGSA-N 0 0 227.220 -0.849 1 0 BBAFRN O=c1ccn([C@@H]2C[C@H](CO)C=C2F)c(=O)[nH]1 ZINC000013644674 183005927 /nfs/dbraw/zinc/00/59/27/183005927.db2.gz QXZFEGKVBDMAKS-HTRCEHHLSA-N 0 0 226.207 -0.057 1 0 BBAFRN O=c1ccn([C@H]2C[C@@H](CO)C=C2F)c(=O)[nH]1 ZINC000013644697 183005114 /nfs/dbraw/zinc/00/51/14/183005114.db2.gz QXZFEGKVBDMAKS-XPUUQOCRSA-N 0 0 226.207 -0.057 1 0 BBAFRN NC(=O)c1nc2c(=O)[nH]c3ccccc3n2n1 ZINC000013677445 181313004 /nfs/dbraw/zinc/31/30/04/181313004.db2.gz ZUXKNASNKPTJBP-UHFFFAOYSA-N 0 0 229.199 -0.330 1 0 BBAFRN [NH3+][C@@H](Cn1c2ccccc2[nH]c(=O)c1=O)C(=O)[O-] ZINC000013760025 581101040 /nfs/dbraw/zinc/10/10/40/581101040.db2.gz GXLYWXMBTOIUTQ-LURJTMIESA-N 0 0 249.226 -0.898 1 0 BBAFRN [NH3+][C@H](Cn1c2ccccc2[nH]c(=O)c1=O)C(=O)[O-] ZINC000013760027 581101116 /nfs/dbraw/zinc/10/11/16/581101116.db2.gz GXLYWXMBTOIUTQ-ZCFIWIBFSA-N 0 0 249.226 -0.898 1 0 BBAFRN CNC(=O)CNC(=O)NC1N=NC(=S)S1 ZINC000013796933 173276289 /nfs/dbraw/zinc/27/62/89/173276289.db2.gz YZJVCXDOAAOGHA-UHFFFAOYSA-N 0 0 247.305 -0.306 1 0 BBAFRN CN1CCN(C2=NC=CN3CCN=C23)CC1 ZINC000013801537 173076353 /nfs/dbraw/zinc/07/63/53/173076353.db2.gz FDEOFZCUDZETGC-UHFFFAOYSA-N 0 0 219.292 -0.169 1 0 BBAFRN C[N@@H+]1CC[C@H](Cc2nn[nH]n2)C[C@@H]1C(=O)[O-] ZINC000013860735 173146635 /nfs/dbraw/zinc/14/66/35/173146635.db2.gz ASAOZFZSGMKKJJ-NKWVEPMBSA-N 0 0 225.252 -0.463 1 0 BBAFRN CCOC(=O)CN1C(=O)CN2C(=O)CC[C@H]12 ZINC000013887742 170217789 /nfs/dbraw/zinc/21/77/89/170217789.db2.gz ZUXSSJNJCFKETG-ZETCQYMHSA-N 0 0 226.232 -0.660 1 0 BBAFRN C[C@](O)(CO)[C@@H]1CC[C@@](C)(O)[C@@H](O)C1 ZINC000014588501 571713434 /nfs/dbraw/zinc/71/34/34/571713434.db2.gz QEFNQQRVZDFDIJ-RGOKHQFPSA-N 0 0 204.266 -0.358 1 0 endogenous,in-man BBAFRN C[C@](O)(CO)[C@H]1CC[C@@](C)(O)[C@@H](O)C1 ZINC000014588502 176544765 /nfs/dbraw/zinc/54/47/65/176544765.db2.gz QEFNQQRVZDFDIJ-QEYWKRMJSA-N 0 0 204.266 -0.358 1 0 endogenous,in-man BBAFRN CC1[C@@H](O)CC([C@@](C)(O)CO)C[C@@H]1O ZINC000014588511 574413526 /nfs/dbraw/zinc/41/35/26/574413526.db2.gz NKYSPMJOKCOMFJ-ZTYHWHRISA-N 0 0 204.266 -0.502 1 0 endogenous,in-man BBAFRN CC1[C@H](O)CC([C@@](C)(O)CO)C[C@@H]1O ZINC000014588512 574413528 /nfs/dbraw/zinc/41/35/28/574413528.db2.gz NKYSPMJOKCOMFJ-SIVIVCJJSA-N 0 0 204.266 -0.502 1 0 endogenous,in-man BBAFRN COc1cc([C@@H](O)[C@@H](O)CO)cc(OC)c1O ZINC000014719300 259302580 /nfs/dbraw/zinc/30/25/80/259302580.db2.gz GIZSHQYTTBQKOQ-OIBJUYFYSA-N 0 0 244.243 -0.204 1 0 endogenous,in-man BBAFRN COc1cc([C@H](O)[C@H](O)CO)cc(OC)c1O ZINC000014719306 259302578 /nfs/dbraw/zinc/30/25/78/259302578.db2.gz GIZSHQYTTBQKOQ-XCBNKYQSSA-N 0 0 244.243 -0.204 1 0 endogenous,in-man BBAFRN NC(=O)c1nn(CCO)c2c1CCc1n[nH]cc1-2 ZINC000014945827 181314343 /nfs/dbraw/zinc/31/43/43/181314343.db2.gz HNVDBGVGQZZUBZ-UHFFFAOYSA-N 0 0 247.258 -0.537 1 0 BBAFRN O=c1[nH]cnc2c(CN3CC[C@H]3CO)c[nH]c21 ZINC000014977923 581101186 /nfs/dbraw/zinc/10/11/86/581101186.db2.gz QFAPYNGTGQGBFQ-QMMMGPOBSA-N 0 0 234.259 -0.182 1 0 BBAFRN O=c1[nH]cnc2c(CN3CC[C@@H]3CO)c[nH]c21 ZINC000014977926 581101285 /nfs/dbraw/zinc/10/12/85/581101285.db2.gz QFAPYNGTGQGBFQ-MRVPVSSYSA-N 0 0 234.259 -0.182 1 0 BBAFRN C/C(=C\C[C@@H](O)C(C)(C)O)[C@@H](O)CO ZINC000015120786 571732294 /nfs/dbraw/zinc/73/22/94/571732294.db2.gz QJGNMNVVLILWRD-UFVYQPJESA-N 0 0 204.266 -0.192 1 0 endogenous,in-man BBAFRN C/C(=C\C[C@H](O)C(C)(C)O)[C@@H](O)CO ZINC000015120787 571732388 /nfs/dbraw/zinc/73/23/88/571732388.db2.gz QJGNMNVVLILWRD-DTHNXCEOSA-N 0 0 204.266 -0.192 1 0 endogenous,in-man BBAFRN C/C(=C\C[C@@H](O)C(C)(C)O)[C@H](O)CO ZINC000015120788 571732210 /nfs/dbraw/zinc/73/22/10/571732210.db2.gz QJGNMNVVLILWRD-AOZRHXBJSA-N 0 0 204.266 -0.192 1 0 endogenous,in-man BBAFRN C/C(=C\C[C@H](O)C(C)(C)O)[C@H](O)CO ZINC000015120789 571732237 /nfs/dbraw/zinc/73/22/37/571732237.db2.gz QJGNMNVVLILWRD-CNTVWIKJSA-N 0 0 204.266 -0.192 1 0 endogenous,in-man BBAFRN C/C(=C\CC[C@@](C)(O)[C@@H](O)CO)CO ZINC000015120790 571732245 /nfs/dbraw/zinc/73/22/45/571732245.db2.gz WLZNCAXWAFHRLP-GNKRQNHBSA-N 0 0 204.266 -0.191 1 0 endogenous,in-man BBAFRN C/C(=C\CC[C@](C)(O)[C@@H](O)CO)CO ZINC000015120791 571732242 /nfs/dbraw/zinc/73/22/42/571732242.db2.gz WLZNCAXWAFHRLP-DQRKKKBRSA-N 0 0 204.266 -0.191 1 0 endogenous,in-man BBAFRN C/C(=C\CC[C@@](C)(O)[C@H](O)CO)CO ZINC000015120792 571732332 /nfs/dbraw/zinc/73/23/32/571732332.db2.gz WLZNCAXWAFHRLP-PSVJHUJZSA-N 0 0 204.266 -0.191 1 0 endogenous,in-man BBAFRN C/C(=C\CC[C@](C)(O)[C@H](O)CO)CO ZINC000015120793 571732153 /nfs/dbraw/zinc/73/21/53/571732153.db2.gz WLZNCAXWAFHRLP-PIOFTHJTSA-N 0 0 204.266 -0.191 1 0 endogenous,in-man BBAFRN CC[C@]1(O)C(=O)OCC2=C1CCOC2=O ZINC000015253446 171725044 /nfs/dbraw/zinc/72/50/44/171725044.db2.gz YOWUDEPRYODFBZ-SNVBAGLBSA-N 0 0 212.201 -0.072 1 0 BBAFRN CN(C)N1C(=O)[C@H]2[C@H]3C=C[C@H](O3)[C@H]2C1=O ZINC000017002118 342918837 /nfs/dbraw/zinc/91/88/37/342918837.db2.gz MCVCFIKSECZBIN-SOSBWXJGSA-N 0 0 208.217 -0.599 1 0 BBAFRN COC(=O)[C@@H]1[C@H]2CCCN2O[C@@]1(C)CO ZINC000017175274 173751898 /nfs/dbraw/zinc/75/18/98/173751898.db2.gz IEGITOVAHPUMQE-WEDXCCLWSA-N 0 0 215.249 -0.064 1 0 BBAFRN COC(=O)[C@H]1[C@H]2CCCN2O[C@@]1(C)CO ZINC000017175275 173831768 /nfs/dbraw/zinc/83/17/68/173831768.db2.gz IEGITOVAHPUMQE-MRTMQBJTSA-N 0 0 215.249 -0.064 1 0 BBAFRN C[C@@H](O)[C@@H]1O[C@@H](O)[C@@H]2OC(C)(C)O[C@H]21 ZINC000017175434 175996016 /nfs/dbraw/zinc/99/60/16/175996016.db2.gz ICBGDXBFVVCSND-DWOUCZDBSA-N 0 0 204.222 -0.396 1 0 BBAFRN C[C@H](O)[C@@H]1O[C@@H](O)[C@@H]2OC(C)(C)O[C@H]21 ZINC000017175435 177010145 /nfs/dbraw/zinc/01/01/45/177010145.db2.gz ICBGDXBFVVCSND-QYYLWSOASA-N 0 0 204.222 -0.396 1 0 BBAFRN C[C@H](O)[C@H]1O[C@@H](O)[C@@H]2OC(C)(C)O[C@@H]12 ZINC000017175437 177015509 /nfs/dbraw/zinc/01/55/09/177015509.db2.gz ICBGDXBFVVCSND-BZCSJUTBSA-N 0 0 204.222 -0.396 1 0 BBAFRN O=c1[nH]c(=O)n([C@H]2O[C@H](CO)C[C@H]2F)cc1F ZINC000017198485 182970664 /nfs/dbraw/zinc/97/06/64/182970664.db2.gz UBORYGFEGAKOOC-UUEMRFSQSA-N 0 0 248.185 -0.706 1 0 BBAFRN O=c1ccn([C@H]2O[C@H](CO)C[C@H]2F)c(=O)[nH]1 ZINC000017198732 183004954 /nfs/dbraw/zinc/00/49/54/183004954.db2.gz YTLACGJEZOUGQP-BBVRLYRLSA-N 0 0 230.195 -0.846 1 0 BBAFRN O=c1ccn([C@H]2O[C@H](CO)C[C@@H]2F)c(=O)[nH]1 ZINC000017198734 183005802 /nfs/dbraw/zinc/00/58/02/183005802.db2.gz YTLACGJEZOUGQP-HAFWLYHUSA-N 0 0 230.195 -0.846 1 0 BBAFRN O=c1ccn([C@H]2O[C@H](CO)[C@@H](F)[C@@H]2F)c(=O)[nH]1 ZINC000017214851 183005965 /nfs/dbraw/zinc/00/59/65/183005965.db2.gz ZACSMWVJEMXZMV-GVYWOMJSSA-N 0 0 248.185 -0.898 1 0 BBAFRN NN=c1nc2n(c3ncccc31)C=CNN2 ZINC000017216321 181185462 /nfs/dbraw/zinc/18/54/62/181185462.db2.gz QFUWHSHBNNLUBF-UHFFFAOYSA-N 0 0 215.220 -0.436 1 0 BBAFRN Cc1nc(C)c(N2CCN(C#N)CC2)c(=O)[nH]1 ZINC000017256893 132324116 /nfs/dbraw/zinc/32/41/16/132324116.db2.gz NKPUYTKJVMJWLO-UHFFFAOYSA-N 0 0 233.275 -0.010 1 0 BBAFRN Cc1nc(N)c(N2CCN(C#N)CC2)c(=O)[nH]1 ZINC000017256927 132323976 /nfs/dbraw/zinc/32/39/76/132323976.db2.gz FSYADPJPWSPUSD-UHFFFAOYSA-N 0 0 234.263 -0.736 1 0 BBAFRN CC(C[C@@H]([NH3+])C(=O)[O-])C[C@H]([NH3+])C(=O)[O-] ZINC000025977721 167808105 /nfs/dbraw/zinc/80/81/05/167808105.db2.gz XYRFHLQBSZYAGS-GOHHTPAQSA-N 0 0 204.226 -0.774 1 0 BBAFRN [NH3+][C@@H](/C=C(\Cl)C[C@H]([NH3+])C(=O)[O-])C(=O)[O-] ZINC000025978609 188283088 /nfs/dbraw/zinc/28/30/88/188283088.db2.gz ZJUCFYYQTDERRZ-BQESWGEDSA-N 0 0 222.628 -0.677 1 0 BBAFRN [NH3+][C@H](C/C(Cl)=C/[C@H]([NH3+])C(=O)[O-])C(=O)[O-] ZINC000025978617 188283187 /nfs/dbraw/zinc/28/31/87/188283187.db2.gz ZJUCFYYQTDERRZ-VYOXQMNSSA-N 0 0 222.628 -0.677 1 0 BBAFRN C[C@]1(n2ccc(N)nc2=O)CS[C@@H](CO)O1 ZINC000025996722 177481682 /nfs/dbraw/zinc/48/16/82/177481682.db2.gz RLBZPHGEQPJSBX-IONNQARKSA-N 0 0 243.288 -0.420 1 0 BBAFRN CC(=O)SC[C@@H]1CCCN(CC(N)=O)C1=O ZINC000026025998 187254891 /nfs/dbraw/zinc/25/48/91/187254891.db2.gz JHHCHPTVSLMRRG-QMMMGPOBSA-N 0 0 244.316 -0.010 1 0 BBAFRN Cc1cn([C@@H]2CO[C@@H](CO)C2)c(=O)[nH]c1=O ZINC000026151696 179560279 /nfs/dbraw/zinc/56/02/79/179560279.db2.gz HOKZCKKHTJPEMZ-JGVFFNPUSA-N 0 0 226.232 -0.833 1 0 BBAFRN OCC(CO)OCn1ccc2cncnc21 ZINC000026154291 183033782 /nfs/dbraw/zinc/03/37/82/183033782.db2.gz CMUZLZVKQXCENB-UHFFFAOYSA-N 0 0 223.232 -0.241 1 0 BBAFRN OC[C@H]1C[C@@H](n2cnc3cnccc32)[C@H](O)[C@H]1O ZINC000026183507 187255221 /nfs/dbraw/zinc/25/52/21/187255221.db2.gz GPFHVSRZSRQUQV-HNXYORABSA-N 0 0 249.270 -0.294 1 0 BBAFRN Nc1nc(=O)n([C@H]2O[C@H](CO)C[C@@H]2F)cc1F ZINC000026264694 181779081 /nfs/dbraw/zinc/77/90/81/181779081.db2.gz PQIIAWFMYCQACX-YQJDLUKNSA-N 0 0 247.201 -0.418 1 0 BBAFRN Nc1ccn([C@H]2O[C@H](CO)C[C@@H]2F)c(=O)n1 ZINC000026271658 181762279 /nfs/dbraw/zinc/76/22/79/181762279.db2.gz LTDCCBLBAQXNKP-HAFWLYHUSA-N 0 0 229.211 -0.557 1 0 BBAFRN C[C@@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](F)[C@H]1O ZINC000026381875 176483884 /nfs/dbraw/zinc/48/38/84/176483884.db2.gz OCXOUAZGYAUARN-VXUIKNBNSA-N 0 0 229.211 -0.558 1 0 BBAFRN Nc1nc2c(ncn2/C=C2\C[C@H]2CO)c(=O)[nH]1 ZINC000026384878 181792028 /nfs/dbraw/zinc/79/20/28/181792028.db2.gz BGLCIGGDZYNYIQ-NWKRWUBRSA-N 0 0 233.231 -0.445 1 0 BBAFRN C[C@@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](F)[C@H]1O ZINC000026389009 176484109 /nfs/dbraw/zinc/48/41/09/176484109.db2.gz XKBSNQZIXJSHIG-VXUIKNBNSA-N 0 0 230.195 -0.847 1 0 BBAFRN C[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](F)[C@H]1O ZINC000026389012 177409555 /nfs/dbraw/zinc/40/95/55/177409555.db2.gz XKBSNQZIXJSHIG-CCXZUQQUSA-N 0 0 230.195 -0.847 1 0 BBAFRN Cc1cn([C@@H]2O[C@@H](C)[C@H](O)[C@H]2F)c(=O)[nH]c1=O ZINC000026389837 179560181 /nfs/dbraw/zinc/56/01/81/179560181.db2.gz MSKVIXDVIHZATN-VOQBNFLRSA-N 0 0 244.222 -0.539 1 0 BBAFRN C[C@@]1(CO)OC[C@@H](n2cc(F)c(N)nc2=O)O1 ZINC000026390055 176534514 /nfs/dbraw/zinc/53/45/14/176534514.db2.gz PDQIPKFCNQMZNL-IMTBSYHQSA-N 0 0 245.210 -0.782 1 0 BBAFRN CC1=CN([C@H]2C[C@H](O)[C@@H](CO)O2)C(=O)NC1 ZINC000026477494 168122317 /nfs/dbraw/zinc/12/23/17/168122317.db2.gz WITZMRTVNXDDGX-DJLDLDEBSA-N 0 0 228.248 -0.616 1 0 BBAFRN Cc1cn(CC[C@H](O)CCCO)c(=O)[nH]c1=O ZINC000026499220 179559272 /nfs/dbraw/zinc/55/92/72/179559272.db2.gz DUXYPEZUIFRQAM-SECBINFHSA-N 0 0 242.275 -0.631 1 0 BBAFRN O=c1ccn(CC[C@H](O)CCCO)c(=O)[nH]1 ZINC000026500260 183003911 /nfs/dbraw/zinc/00/39/11/183003911.db2.gz IFJHVWYWKFWIPT-MRVPVSSYSA-N 0 0 228.248 -0.940 1 0 BBAFRN O=c1ccn(CC[C@@H](O)CCCO)c(=O)[nH]1 ZINC000026500264 183003477 /nfs/dbraw/zinc/00/34/77/183003477.db2.gz IFJHVWYWKFWIPT-QMMMGPOBSA-N 0 0 228.248 -0.940 1 0 BBAFRN Nc1ccn(CC[C@@H](O)CCCO)c(=O)n1 ZINC000026501143 181760475 /nfs/dbraw/zinc/76/04/75/181760475.db2.gz UVNPHJPMIVJIRR-QMMMGPOBSA-N 0 0 227.264 -0.651 1 0 BBAFRN Nc1ncnc2c1ncn2[C@@H]1COC[C@@H]1O ZINC000026571276 181809562 /nfs/dbraw/zinc/80/95/62/181809562.db2.gz SAADVSNZDRBZIO-RITPCOANSA-N 0 0 221.220 -0.659 1 0 BBAFRN Nc1ncnc2c1ncn2[C@H]1COC[C@@H]1O ZINC000026571280 181811315 /nfs/dbraw/zinc/81/13/15/181811315.db2.gz SAADVSNZDRBZIO-WDSKDSINSA-N 0 0 221.220 -0.659 1 0 BBAFRN Nc1ncnc2c1ncn2[C@@H]1COC[C@H]1O ZINC000026571284 181810139 /nfs/dbraw/zinc/81/01/39/181810139.db2.gz SAADVSNZDRBZIO-PHDIDXHHSA-N 0 0 221.220 -0.659 1 0 BBAFRN Cc1oc([C@@H]2[NH2+]C[C@@H](O)[C@@H]2O)cc1C(=O)[O-] ZINC000026573461 180533183 /nfs/dbraw/zinc/53/31/83/180533183.db2.gz ADUVJHVZQGZMPK-YEPSODPASA-N 0 0 227.216 -0.348 1 0 BBAFRN Nc1ncnc2c1ncn2[C@H]1CC[C@H](O)C[C@@H]1O ZINC000026574519 181810867 /nfs/dbraw/zinc/81/08/67/181810867.db2.gz FOUIXOVSZNVXMD-FXQIFTODSA-N 0 0 249.274 -0.145 1 0 BBAFRN NC(=S)NNc1nc(C=O)ccc1N ZINC000026574883 181319579 /nfs/dbraw/zinc/31/95/79/181319579.db2.gz BBOGMFAWIKGMBX-UHFFFAOYSA-N 0 0 211.250 -0.364 1 0 BBAFRN COC(=O)C(=O)N[C@H](CCSC)C(=O)OC ZINC000026579181 173499105 /nfs/dbraw/zinc/49/91/05/173499105.db2.gz JYDIRFLSLIHJLJ-ZCFIWIBFSA-N 0 0 249.288 -0.430 1 0 BBAFRN COC(=O)C(=O)NC[C@@H](C)C(=O)OC ZINC000026580048 173499015 /nfs/dbraw/zinc/49/90/15/173499015.db2.gz VHQSUHKGFAKXMO-RXMQYKEDSA-N 0 0 203.194 -0.915 1 0 BBAFRN COC(=O)C(=O)N[C@@H](CC(C)C)C(=O)OC ZINC000026640017 173498958 /nfs/dbraw/zinc/49/89/58/173498958.db2.gz CWKLZJLKXISRCM-ZETCQYMHSA-N 0 0 231.248 -0.137 1 0 BBAFRN CC(C)(O)[C@@](C)(O)[C@](C)(O)[C@@](C)(O)CO ZINC000026803219 560091838 /nfs/dbraw/zinc/09/18/38/560091838.db2.gz YNWGIYBRIPKRJK-IVZWLZJFSA-N 0 0 222.281 -0.997 1 0 biogenic,in-vitro BBAFRN CC(C)(O)/C=C/C1=C[C@@H](O)[C@@H]2O[C@@H]2[C@H]1O ZINC000027098933 187254760 /nfs/dbraw/zinc/25/47/60/187254760.db2.gz CCOPJWRKCOSTGB-QRSKOWNHSA-N 0 0 212.245 -0.257 1 0 BBAFRN Nc1ccnc2c1nnn2[C@@H]1CO[C@@H](CO)C1 ZINC000027109434 181765073 /nfs/dbraw/zinc/76/50/73/181765073.db2.gz CSWYIFAMPRGGMY-NKWVEPMBSA-N 0 0 235.247 -0.269 1 0 BBAFRN CNC(=S)NCCn1nc(C)ccc1=O ZINC000027213413 173316336 /nfs/dbraw/zinc/31/63/36/173316336.db2.gz WRGQWADKCCXWIB-UHFFFAOYSA-N 0 0 226.305 -0.354 1 0 BBAFRN CCN1c2nccnc2C(N)=NS1(=O)=O ZINC000027420904 132334018 /nfs/dbraw/zinc/33/40/18/132334018.db2.gz APMZXOBQPIBLSY-UHFFFAOYSA-N 0 0 227.249 -0.733 1 0 BBAFRN CC(C)N1C=CC=C2C(=O)N[C@@H](N)N=C21 ZINC000027424410 188464955 /nfs/dbraw/zinc/46/49/55/188464955.db2.gz UYEHZVYJLCINRQ-JTQLQIEISA-N 0 0 206.249 -0.079 1 0 BBAFRN CC(C)N1C=CC=C2C(=O)N[C@H](N)N=C21 ZINC000027424414 188283222 /nfs/dbraw/zinc/28/32/22/188283222.db2.gz UYEHZVYJLCINRQ-SNVBAGLBSA-N 0 0 206.249 -0.079 1 0 BBAFRN CCCN1C=CC=C2C(=O)N[C@@H](N)N=C21 ZINC000027428075 169185692 /nfs/dbraw/zinc/18/56/92/169185692.db2.gz GMLQXCJLQFOMRX-JTQLQIEISA-N 0 0 206.249 -0.077 1 0 BBAFRN CCCN1C=CC=C2C(=O)N[C@H](N)N=C21 ZINC000027428079 169185416 /nfs/dbraw/zinc/18/54/16/169185416.db2.gz GMLQXCJLQFOMRX-SNVBAGLBSA-N 0 0 206.249 -0.077 1 0 BBAFRN Cc1cnc2c(n1)C(N)=NS(=O)(=O)N2C ZINC000027428131 132333950 /nfs/dbraw/zinc/33/39/50/132333950.db2.gz HJBGCKQEHJGFAB-UHFFFAOYSA-N 0 0 227.249 -0.815 1 0 BBAFRN N=C1Nc2ncn(C=C=CCO)c2[C@H](N)N1 ZINC000027429313 181340543 /nfs/dbraw/zinc/34/05/43/181340543.db2.gz UIMCJQUSKHQDMK-TXAMORKISA-N 0 0 220.236 -0.992 1 0 BBAFRN N=C1Nc2ncn(C=C=CCO)c2[C@@H](N)N1 ZINC000027429317 181340321 /nfs/dbraw/zinc/34/03/21/181340321.db2.gz UIMCJQUSKHQDMK-ALCOJVMGSA-N 0 0 220.236 -0.992 1 0 BBAFRN CC(C)OC[C@@H]1CNc2[nH]c(N)nc(=O)c2N1 ZINC000027518714 167264376 /nfs/dbraw/zinc/26/43/76/167264376.db2.gz CBKWSFVHFUICDD-LURJTMIESA-N 0 0 239.279 -0.017 1 0 BBAFRN CC(C)OC[C@H]1CNc2[nH]c(N)nc(=O)c2N1 ZINC000027518715 167272299 /nfs/dbraw/zinc/27/22/99/167272299.db2.gz CBKWSFVHFUICDD-ZCFIWIBFSA-N 0 0 239.279 -0.017 1 0 BBAFRN CCCOC[C@@H]1CNc2[nH]c(N)nc(=O)c2N1 ZINC000027519163 169309793 /nfs/dbraw/zinc/30/97/93/169309793.db2.gz CNRYSLZZRLCXAX-LURJTMIESA-N 0 0 239.279 -0.015 1 0 BBAFRN CCCOC[C@H]1CNc2[nH]c(N)nc(=O)c2N1 ZINC000027519165 169309448 /nfs/dbraw/zinc/30/94/48/169309448.db2.gz CNRYSLZZRLCXAX-ZCFIWIBFSA-N 0 0 239.279 -0.015 1 0 BBAFRN O=C(C1=CS[C@H]2CC(=O)N12)N1CCOCC1 ZINC000027520480 181860333 /nfs/dbraw/zinc/86/03/33/181860333.db2.gz AVVITJVPYNKDLQ-VIFPVBQESA-N 0 0 240.284 -0.008 1 0 BBAFRN Cn1c(C[C@@H]2CCCO2)cc(=O)n(C)c1=O ZINC000027520866 180619731 /nfs/dbraw/zinc/61/97/31/180619731.db2.gz WQWZPDKBPRGLRV-VIFPVBQESA-N 0 0 224.260 -0.195 1 0 BBAFRN Cc1cn(/C=C2\CC2(CO)CO)c(=O)[nH]c1=O ZINC000027637024 179557760 /nfs/dbraw/zinc/55/77/60/179557760.db2.gz CIYMTMDEMOEQHC-XBXARRHUSA-N 0 0 238.243 -0.939 1 0 BBAFRN CCOC(=O)C[C@H](C)NC(=O)[C@H]([NH3+])CC(=O)[O-] ZINC000027637123 170233195 /nfs/dbraw/zinc/23/31/95/170233195.db2.gz GUBGLFZLGYBQIG-NKWVEPMBSA-N 0 0 246.263 -0.754 1 0 BBAFRN CC(C)OC(=O)CCNC(=O)[C@H]([NH3+])CC(=O)[O-] ZINC000027638885 167157932 /nfs/dbraw/zinc/15/79/32/167157932.db2.gz YGGMDHRAUUOWDB-SSDOTTSWSA-N 0 0 246.263 -0.754 1 0 BBAFRN CCC(=O)OC[C@H](C)NC(=O)[C@H]([NH3+])CC(=O)[O-] ZINC000027647477 168250329 /nfs/dbraw/zinc/25/03/29/168250329.db2.gz VHKFMPGYLCMOLC-NKWVEPMBSA-N 0 0 246.263 -0.754 1 0 BBAFRN OCCOn1cnc2c1nc(F)[nH]c2=S ZINC000027651647 183088297 /nfs/dbraw/zinc/08/82/97/183088297.db2.gz WNTFLSLXVLZBNK-UHFFFAOYSA-N 0 0 230.224 -0.325 1 0 BBAFRN CC(C)OC(=O)[C@H](C)NC(=O)[C@H]([NH3+])CC(=O)[O-] ZINC000027655803 167170482 /nfs/dbraw/zinc/17/04/82/167170482.db2.gz DHBGWXOAFRSYRC-NKWVEPMBSA-N 0 0 246.263 -0.755 1 0 BBAFRN CCCOC(=O)[C@H](C)NC(=O)[C@H]([NH3+])CC(=O)[O-] ZINC000027655805 169300179 /nfs/dbraw/zinc/30/01/79/169300179.db2.gz YKWYMOXJHLFDTE-NKWVEPMBSA-N 0 0 246.263 -0.754 1 0 BBAFRN CCC[C@@H](NC(=O)[C@H]([NH3+])CC(=O)[O-])C(=O)OC ZINC000027657422 169397065 /nfs/dbraw/zinc/39/70/65/169397065.db2.gz JNEIADDXOQJNKE-RNFRBKRXSA-N 0 0 246.263 -0.754 1 0 BBAFRN Nc1ncnc2c1cnn2[C@H]1CC[C@H](O)[C@@H]1O ZINC000027707099 181810273 /nfs/dbraw/zinc/81/02/73/181810273.db2.gz JADUBWUNIZJUHC-BIIVOSGPSA-N 0 0 235.247 -0.535 1 0 BBAFRN O[C@@H]1O[C@@H](CSC(F)(F)F)[C@@H](O)[C@@H]1O ZINC000027717610 183249697 /nfs/dbraw/zinc/24/96/97/183249697.db2.gz MQQJYKOCQSEYHH-SKNVOMKLSA-N 0 0 234.195 -0.322 1 0 BBAFRN O[C@H]1O[C@@H](CSC(F)(F)F)[C@@H](O)[C@@H]1O ZINC000027717616 183249562 /nfs/dbraw/zinc/24/95/62/183249562.db2.gz MQQJYKOCQSEYHH-QTBDOELSSA-N 0 0 234.195 -0.322 1 0 BBAFRN O[C@@H]1O[C@H](CSC(F)(F)F)[C@@H](O)[C@@H]1O ZINC000027717621 183213656 /nfs/dbraw/zinc/21/36/56/183213656.db2.gz MQQJYKOCQSEYHH-SQOUGZDYSA-N 0 0 234.195 -0.322 1 0 BBAFRN O[C@H]1O[C@H](CSC(F)(F)F)[C@@H](O)[C@@H]1O ZINC000027717629 183249603 /nfs/dbraw/zinc/24/96/03/183249603.db2.gz MQQJYKOCQSEYHH-MBMOQRBOSA-N 0 0 234.195 -0.322 1 0 BBAFRN CN(C)c1ccn(COCCO)c(=O)n1 ZINC000027849533 172573115 /nfs/dbraw/zinc/57/31/15/172573115.db2.gz VGINJRCPWXPTOJ-UHFFFAOYSA-N 0 0 213.237 -0.724 1 0 BBAFRN CC(=O)N(CO)[C@H](Cc1ccccc1)C(N)=O ZINC000027881184 188283649 /nfs/dbraw/zinc/28/36/49/188283649.db2.gz CVTWYYJUEVTWNP-LLVKDONJSA-N 0 0 236.271 -0.119 1 0 BBAFRN O[C@@H]1C[C@@H](O)[C@@H](O)[C@H]2OC3(CCCCC3)O[C@H]21 ZINC000027896932 183212149 /nfs/dbraw/zinc/21/21/49/183212149.db2.gz AIQAGOSNRMLVJK-MVCUBJFGSA-N 0 0 244.287 -0.083 1 0 BBAFRN O[C@@H]1C[C@H](O)[C@@H](O)[C@H]2OC3(CCCCC3)O[C@H]21 ZINC000027896940 183247851 /nfs/dbraw/zinc/24/78/51/183247851.db2.gz AIQAGOSNRMLVJK-UNQZSWDGSA-N 0 0 244.287 -0.083 1 0 BBAFRN O[C@@H]1C[C@H](O)[C@@H]2OC3(CCCCC3)O[C@@H]2[C@@H]1O ZINC000027896945 183248277 /nfs/dbraw/zinc/24/82/77/183248277.db2.gz AIQAGOSNRMLVJK-NZHYYXIDSA-N 0 0 244.287 -0.083 1 0 BBAFRN O[C@H]1[C@H]2OC3(CCCCC3)O[C@H]2[C@@H](O)C[C@@H]1O ZINC000027896950 183248477 /nfs/dbraw/zinc/24/84/77/183248477.db2.gz AIQAGOSNRMLVJK-QUARPLMYSA-N 0 0 244.287 -0.083 1 0 BBAFRN O=C1N[C@H](O)C(F)=CN1[C@H]1C=C[C@@H](CO)O1 ZINC000027990948 182820969 /nfs/dbraw/zinc/82/09/69/182820969.db2.gz SGJFOBZWJDYVQZ-UIISKDMLSA-N 0 0 230.195 -0.586 1 0 BBAFRN O=c1[nH]c(=O)n([C@@H]2CCOC2)c2nccnc12 ZINC000027996561 183010747 /nfs/dbraw/zinc/01/07/47/183010747.db2.gz BHUOIKZCKUGWKR-ZCFIWIBFSA-N 0 0 234.215 -0.147 1 0 BBAFRN O=c1[nH]c(=O)n([C@H]2CCOC2)c2nccnc12 ZINC000027996566 183009931 /nfs/dbraw/zinc/00/99/31/183009931.db2.gz BHUOIKZCKUGWKR-LURJTMIESA-N 0 0 234.215 -0.147 1 0 BBAFRN CCCOC(=O)[C@H](C)NC(=O)[C@@H]([NH3+])CC(=O)[O-] ZINC000028001339 169299511 /nfs/dbraw/zinc/29/95/11/169299511.db2.gz YKWYMOXJHLFDTE-BQBZGAKWSA-N 0 0 246.263 -0.754 1 0 BBAFRN CC(C)OC(=O)[C@@H](C)NC(=O)[C@@H]([NH3+])CC(=O)[O-] ZINC000028005666 167167138 /nfs/dbraw/zinc/16/71/38/167167138.db2.gz DHBGWXOAFRSYRC-RQJHMYQMSA-N 0 0 246.263 -0.755 1 0 BBAFRN CC(C)OC(=O)[C@H](C)NC(=O)[C@@H]([NH3+])CC(=O)[O-] ZINC000028012070 167169440 /nfs/dbraw/zinc/16/94/40/167169440.db2.gz DHBGWXOAFRSYRC-BQBZGAKWSA-N 0 0 246.263 -0.755 1 0 BBAFRN Cc1nc2ncnn2c2c1CCN2C[C@@H](O)CO ZINC000028013294 180115309 /nfs/dbraw/zinc/11/53/09/180115309.db2.gz YFNXHPVZSRMGEI-MRVPVSSYSA-N 0 0 249.274 -0.852 1 0 BBAFRN Cc1nc2ncnn2c2c1CCN2C[C@H](O)CO ZINC000028013297 180116069 /nfs/dbraw/zinc/11/60/69/180116069.db2.gz YFNXHPVZSRMGEI-QMMMGPOBSA-N 0 0 249.274 -0.852 1 0 BBAFRN Cc1nc2ncnn2c2c1CCN2CCO ZINC000028014296 180115736 /nfs/dbraw/zinc/11/57/36/180115736.db2.gz RSEZIDNJENCFLG-UHFFFAOYSA-N 0 0 219.248 -0.212 1 0 BBAFRN CCOC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](C)[NH3+] ZINC000028133182 170272677 /nfs/dbraw/zinc/27/26/77/170272677.db2.gz UFVQYJLZRCZVFO-BQBZGAKWSA-N 0 0 246.263 -0.754 1 0 BBAFRN CC(C)N(C)C(=O)N1C[C@H]([NH3+])[C@H](C(=O)[O-])C1 ZINC000028224377 187255924 /nfs/dbraw/zinc/25/59/24/187255924.db2.gz NGXNCYYHDQFKPL-SFYZADRCSA-N 0 0 229.280 -0.210 1 0 BBAFRN C[C@H]1O[C@@H](CO)O[C@@H]1n1cc(F)c(N)nc1=O ZINC000028247420 177409627 /nfs/dbraw/zinc/40/96/27/177409627.db2.gz BPAKRANPRUCNIH-DVZGVGDCSA-N 0 0 245.210 -0.783 1 0 BBAFRN Nc1ncnc2c1ncn2C[C@]1(CO)C[C@H]1CO ZINC000028264296 181809799 /nfs/dbraw/zinc/80/97/99/181809799.db2.gz XALIAEVEQWMSGR-CPCISQLKSA-N 0 0 249.274 -0.601 1 0 BBAFRN O=c1ccn([C@@H]2C[C@@H]3CCCN3O2)c(=O)[nH]1 ZINC000028333565 183005513 /nfs/dbraw/zinc/00/55/13/183005513.db2.gz PIWWCVROIXFPNO-CBAPKCEASA-N 0 0 223.232 -0.165 1 0 BBAFRN O=c1ccn([C@H]2C[C@@H]3CCCN3O2)c(=O)[nH]1 ZINC000028333572 183005233 /nfs/dbraw/zinc/00/52/33/183005233.db2.gz PIWWCVROIXFPNO-IONNQARKSA-N 0 0 223.232 -0.165 1 0 BBAFRN O=c1ccn([C@@H]2C[C@H]3CCCN3O2)c(=O)[nH]1 ZINC000028333579 183005107 /nfs/dbraw/zinc/00/51/07/183005107.db2.gz PIWWCVROIXFPNO-APPZFPTMSA-N 0 0 223.232 -0.165 1 0 BBAFRN O=c1ccn([C@H]2C[C@H]3CCCN3O2)c(=O)[nH]1 ZINC000028333586 183005323 /nfs/dbraw/zinc/00/53/23/183005323.db2.gz PIWWCVROIXFPNO-VXNVDRBHSA-N 0 0 223.232 -0.165 1 0 BBAFRN Cc1ncc(Cn2nnc(N)n2)c(CO)c1O ZINC000028380237 180163704 /nfs/dbraw/zinc/16/37/04/180163704.db2.gz JKBVBLUWYWQIFY-UHFFFAOYSA-N 0 0 236.235 -0.795 1 0 BBAFRN O=c1nc2occc2cn1COCCO ZINC000028465571 183011679 /nfs/dbraw/zinc/01/16/79/183011679.db2.gz DWFJVOKZRQTDFV-UHFFFAOYSA-N 0 0 210.189 -0.044 1 0 BBAFRN CCCC[C@H](N)C(=O)NC(=O)[C@H](C)N ZINC000028466252 169005413 /nfs/dbraw/zinc/00/54/13/169005413.db2.gz TVASBTDEDVVYKU-BQBZGAKWSA-N 0 0 201.270 -0.506 1 0 BBAFRN C[C@H](O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC1=O ZINC000028468250 177010287 /nfs/dbraw/zinc/01/02/87/177010287.db2.gz FGAJABUCBXJDBF-LSJOCFKGSA-N 0 0 248.282 -0.407 1 0 BBAFRN CCOC(=O)N1[C@@H](C)C1(C(=O)OC)C(=O)OC ZINC000028530164 170240952 /nfs/dbraw/zinc/24/09/52/170240952.db2.gz KBCAZPFCOCQRPW-OCAOPBLFSA-N 0 0 245.231 -0.068 1 0 BBAFRN CCOC(=O)N1[C@H](C)C1(C(=O)OC)C(=O)OC ZINC000028530166 170240493 /nfs/dbraw/zinc/24/04/93/170240493.db2.gz KBCAZPFCOCQRPW-TZRNXQDGSA-N 0 0 245.231 -0.068 1 0 BBAFRN O=c1[nH]cnc2c1nnn2C[C@H]1CCC[C@H]1CO ZINC000028635142 183011816 /nfs/dbraw/zinc/01/18/16/183011816.db2.gz MIYASFWBLWKRDQ-SFYZADRCSA-N 0 0 249.274 -0.077 1 0 BBAFRN O=c1[nH]cnc2c1nnn2C[C@@H]1CC[C@@H](CO)C1 ZINC000028635949 183011974 /nfs/dbraw/zinc/01/19/74/183011974.db2.gz GHPLCRDHDBNIGR-HTQZYQBOSA-N 0 0 249.274 -0.077 1 0 BBAFRN O=c1[nH]cnc2c1nnn2C[C@@H]1CC[C@H](CO)C1 ZINC000028635952 183011472 /nfs/dbraw/zinc/01/14/72/183011472.db2.gz GHPLCRDHDBNIGR-SFYZADRCSA-N 0 0 249.274 -0.077 1 0 BBAFRN O=c1[nH]cnc2c1nnn2C[C@H]1CC[C@@H](CO)C1 ZINC000028635955 183011555 /nfs/dbraw/zinc/01/15/55/183011555.db2.gz GHPLCRDHDBNIGR-JGVFFNPUSA-N 0 0 249.274 -0.077 1 0 BBAFRN O=c1[nH]cnc2c1nnn2C[C@H]1CC[C@H](CO)C1 ZINC000028635957 183012184 /nfs/dbraw/zinc/01/21/84/183012184.db2.gz GHPLCRDHDBNIGR-YUMQZZPRSA-N 0 0 249.274 -0.077 1 0 BBAFRN O=c1ccn([C@@H]2C[C@H](CO)C[C@@H]2CO)c(=O)[nH]1 ZINC000028636219 183005150 /nfs/dbraw/zinc/00/51/50/183005150.db2.gz CBWZEGUCVCCNIQ-IWSPIJDZSA-N 0 0 240.259 -0.912 1 0 BBAFRN Cc1cn(/C=C2/C[C@@]2(F)CO)c(=O)[nH]c1=O ZINC000028639118 179557622 /nfs/dbraw/zinc/55/76/22/179557622.db2.gz OYRBYBVEHLIDQD-ISGFRBBESA-N 0 0 226.207 -0.210 1 0 BBAFRN O=c1ccn([C@@H]2CS[C@H](CO)[C@H]2F)c(=O)[nH]1 ZINC000028642336 183005421 /nfs/dbraw/zinc/00/54/21/183005421.db2.gz DYSOEHXNULVIHQ-JKMUOGBPSA-N 0 0 246.263 -0.477 1 0 BBAFRN O=c1[nH]cnc2ncn([C@H]3CC[C@@H](CO)O3)c21 ZINC000028642492 182981042 /nfs/dbraw/zinc/98/10/42/182981042.db2.gz UPPMKOFQXYVCLT-NKWVEPMBSA-N 0 0 236.231 -0.211 1 0 BBAFRN OC[C@@H]1O[C@@H](Sc2ncccn2)[C@H](O)[C@H]1O ZINC000028705235 183131087 /nfs/dbraw/zinc/13/10/87/183131087.db2.gz LUWAWPHKISSGQK-HSNKUXOKSA-N 0 0 244.272 -0.992 1 0 BBAFRN OC[C@@H]1O[C@@H](Sc2ccccn2)[C@H](O)[C@H]1O ZINC000028705241 183131004 /nfs/dbraw/zinc/13/10/04/183131004.db2.gz BIRGVPNWKSLPJD-MCNGFCJOSA-N 0 0 243.284 -0.387 1 0 BBAFRN Cc1cn([C@@]2(F)C[C@]2(C)CO)c(=O)[nH]c1=O ZINC000028707888 179560658 /nfs/dbraw/zinc/56/06/58/179560658.db2.gz UQMJVLZBCGTNEJ-ZJUUUORDSA-N 0 0 228.223 -0.130 1 0 BBAFRN NC(=[NH2+])Nc1cc(C(=O)[O-])cc(CCO)c1N ZINC000028713007 181191108 /nfs/dbraw/zinc/19/11/08/181191108.db2.gz CMIIYJBWCHNARR-UHFFFAOYSA-N 0 0 238.247 -0.193 1 0 BBAFRN OC(C[C@@H]1COCCO1)C[C@@H]1COCCO1 ZINC000028714536 187255870 /nfs/dbraw/zinc/25/58/70/187255870.db2.gz PBSGLUVHMQVQOI-GHMZBOCLSA-N 0 0 232.276 -0.042 1 0 BBAFRN Nc1ncnc2c1ncn2C/C(=C/CO)CO ZINC000028755358 181809526 /nfs/dbraw/zinc/80/95/26/181809526.db2.gz KVMSERQDCOGKPC-XFSBKJJWSA-N 0 0 235.247 -0.681 1 0 BBAFRN O=c1[nH]c2ccc(N3CCOCC3)nc2[nH]c1=O ZINC000028761617 132334324 /nfs/dbraw/zinc/33/43/24/132334324.db2.gz WPFDBKAJELTERQ-UHFFFAOYSA-N 0 0 248.242 -0.552 1 0 BBAFRN CCOC(=O)n1cc(F)c(=O)n(C(C)=O)c1=O ZINC000028763280 170311968 /nfs/dbraw/zinc/31/19/68/170311968.db2.gz WBKDKZNPDPUCOD-UHFFFAOYSA-N 0 0 244.178 -0.186 1 0 BBAFRN Nc1nc2c(nnn2[C@H]2CCC[C@H]2CO)c(N)n1 ZINC000028764591 181784644 /nfs/dbraw/zinc/78/46/44/181784644.db2.gz AXPTXRYJQIGLBJ-WDSKDSINSA-N 0 0 249.278 -0.281 1 0 BBAFRN CCC[C@H]1C(=O)N2N=CN(C)[C@H]2N(C)C1=O ZINC000028769428 169415040 /nfs/dbraw/zinc/41/50/40/169415040.db2.gz CEEYUARWHNPXSD-XCBNKYQSSA-N 0 0 224.264 -0.124 1 0 BBAFRN CCC[C@@H]1C(=O)N2N=CN(C)[C@H]2N(C)C1=O ZINC000028769429 169522736 /nfs/dbraw/zinc/52/27/36/169522736.db2.gz CEEYUARWHNPXSD-XVKPBYJWSA-N 0 0 224.264 -0.124 1 0 BBAFRN CCC[C@H]1C(=O)N2N=CN(C)[C@@H]2N(C)C1=O ZINC000028769431 169414719 /nfs/dbraw/zinc/41/47/19/169414719.db2.gz CEEYUARWHNPXSD-GMSGAONNSA-N 0 0 224.264 -0.124 1 0 BBAFRN O=Cc1cccn1[C@H]1C[C@H](O)[C@@H](CO)O1 ZINC000028823960 182873237 /nfs/dbraw/zinc/87/32/37/182873237.db2.gz IMKSQOVZNLBHNV-IVZWLZJFSA-N 0 0 211.217 -0.059 1 0 BBAFRN C[C@@H](CO)N1C(=O)[C@H]2[C@H]3CC[C@H](O3)[C@H]2C1=O ZINC000028826450 175751434 /nfs/dbraw/zinc/75/14/34/175751434.db2.gz FZUGPCWEVDLLAE-ABXGFROZSA-N 0 0 225.244 -0.470 1 0 BBAFRN CC(C)(CO)N1C(=O)[C@H]2[C@H]3CC[C@H](O3)[C@H]2C1=O ZINC000028826456 188283714 /nfs/dbraw/zinc/28/37/14/188283714.db2.gz BOPRYLNPYBAUQD-OJOKCITNSA-N 0 0 239.271 -0.080 1 0 BBAFRN CC[C@H](CO)N1C(=O)[C@H]2[C@H]3CC[C@H](O3)[C@H]2C1=O ZINC000028826458 171446448 /nfs/dbraw/zinc/44/64/48/171446448.db2.gz SCTBOEHJZPIZCS-FHNUBNKASA-N 0 0 239.271 -0.080 1 0 BBAFRN Cc1nc2c(s1)O[C@H](CO)[C@H](O)[C@@H]2O ZINC000029043236 180073623 /nfs/dbraw/zinc/07/36/23/180073623.db2.gz LAYGJMIHKAUFND-PRMYIZFSSA-N 0 0 217.246 -0.401 1 0 BBAFRN CC1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@]2(C)S1 ZINC000029043329 168138362 /nfs/dbraw/zinc/13/83/62/168138362.db2.gz XBDKLSWDZRHGCB-SYHAXYEDSA-N 0 0 233.289 -0.651 1 0 BBAFRN CN(C)c1nnc(CS(N)(=O)=O)s1 ZINC000029127817 172587214 /nfs/dbraw/zinc/58/72/14/172587214.db2.gz HZGQWVQLUYIYQA-UHFFFAOYSA-N 0 0 222.295 -0.607 1 0 in-vitro BBAFRN Nc1ncnc2c1ncn2[C@@H]1C[C@H](O)[C@@H]1CO ZINC000029207762 181811358 /nfs/dbraw/zinc/81/13/58/181811358.db2.gz DCJDKFKSYACRPR-QYNIQEEDSA-N 0 0 235.247 -0.677 1 0 BBAFRN Nc1ccn(COC(CO)CO)c(=S)n1 ZINC000029253933 181760377 /nfs/dbraw/zinc/76/03/77/181760377.db2.gz WQEXFNDKZNBDGD-UHFFFAOYSA-N 0 0 231.277 -0.478 1 0 BBAFRN COc1nc2c(ccn2COCCO)c(N)n1 ZINC000029317429 175392721 /nfs/dbraw/zinc/39/27/21/175392721.db2.gz HITWEXURDFRWFL-UHFFFAOYSA-N 0 0 238.247 -0.012 1 0 BBAFRN C[C@@H](CO[N+](=O)[O-])NC(=O)[C@H]1CSC(=O)N1 ZINC000029323430 175762947 /nfs/dbraw/zinc/76/29/47/175762947.db2.gz FKXIFERJNLWUMJ-CRCLSJGQSA-N 0 0 249.248 -0.476 1 0 BBAFRN C[C@H](CNC(=O)[C@@H]1CSC(=O)N1)O[N+](=O)[O-] ZINC000029327022 176675643 /nfs/dbraw/zinc/67/56/43/176675643.db2.gz WQBYSLFCSRVEAH-UHNVWZDZSA-N 0 0 249.248 -0.476 1 0 BBAFRN CC[C@@]1(CO)CO[C@H](CC(=O)[O-])C[NH2+]1 ZINC000029328935 171212190 /nfs/dbraw/zinc/21/21/90/171212190.db2.gz YADOKCLZAIDRMN-VXNVDRBHSA-N 0 0 203.238 -0.409 1 0 BBAFRN N=C1N[C@@H](F)N([C@@H]2C=C[C@H](CO)O2)C=C1F ZINC000029338082 181339094 /nfs/dbraw/zinc/33/90/94/181339094.db2.gz XXFFCDUWEMXOMA-XZKCWBSRSA-N 0 0 231.202 -0.003 1 0 BBAFRN N=C1N[C@H](F)N([C@@H]2C=C[C@H](CO)O2)C=C1F ZINC000029338085 181339053 /nfs/dbraw/zinc/33/90/53/181339053.db2.gz XXFFCDUWEMXOMA-SHRPOTNHSA-N 0 0 231.202 -0.003 1 0 BBAFRN O=c1ccn([C@H]2C=C(F)[C@@H](CO)S2)c(=O)[nH]1 ZINC000029391030 183005760 /nfs/dbraw/zinc/00/57/60/183005760.db2.gz BNLOHWOMHHQKFS-HTRCEHHLSA-N 0 0 244.247 -0.004 1 0 BBAFRN O=c1ccn([C@@H]2C=C(F)[C@H](CO)S2)c(=O)[nH]1 ZINC000029391031 183004017 /nfs/dbraw/zinc/00/40/17/183004017.db2.gz BNLOHWOMHHQKFS-XPUUQOCRSA-N 0 0 244.247 -0.004 1 0 BBAFRN Nc1ncnc2c1ncn2C/C=C\[C@@H](O)CO ZINC000029411711 581100396 /nfs/dbraw/zinc/10/03/96/581100396.db2.gz SLKRDCRJTPFGNI-TWJVDONLSA-N 0 0 235.247 -0.682 1 0 BBAFRN Nc1ncnc2c1ncn2C/C=C/[C@@H](O)CO ZINC000029414232 181809639 /nfs/dbraw/zinc/80/96/39/181809639.db2.gz SLKRDCRJTPFGNI-QOHHWTFISA-N 0 0 235.247 -0.682 1 0 BBAFRN Nc1ncnc2c1ncn2C/C=C/[C@H](O)CO ZINC000029414235 581100441 /nfs/dbraw/zinc/10/04/41/581100441.db2.gz SLKRDCRJTPFGNI-HIXXPVPXSA-N 0 0 235.247 -0.682 1 0 BBAFRN Nc1nccc2c1ncn2C/C=C\[C@@H](O)CO ZINC000029414236 581100354 /nfs/dbraw/zinc/10/03/54/581100354.db2.gz XRBAWOBXAHMXLX-SLYZXXNYSA-N 0 0 234.259 -0.077 1 0 BBAFRN COC1=C(OC)[C@@H]([C@@H](O)COC(C)=O)OC1=O ZINC000029415029 174012869 /nfs/dbraw/zinc/01/28/69/174012869.db2.gz RMWAIAGHLRZSSP-NKWVEPMBSA-N 0 0 246.215 -0.660 1 0 BBAFRN COC1=C(OC)[C@H]([C@@H](O)COC(C)=O)OC1=O ZINC000029415032 174013217 /nfs/dbraw/zinc/01/32/17/174013217.db2.gz RMWAIAGHLRZSSP-BQBZGAKWSA-N 0 0 246.215 -0.660 1 0 BBAFRN COC1=C(OC)[C@@H]([C@H](O)COC(C)=O)OC1=O ZINC000029415034 174013466 /nfs/dbraw/zinc/01/34/66/174013466.db2.gz RMWAIAGHLRZSSP-RNFRBKRXSA-N 0 0 246.215 -0.660 1 0 BBAFRN COC1=C(OC)[C@H]([C@H](O)COC(C)=O)OC1=O ZINC000029415038 174013295 /nfs/dbraw/zinc/01/32/95/174013295.db2.gz RMWAIAGHLRZSSP-RQJHMYQMSA-N 0 0 246.215 -0.660 1 0 BBAFRN O=c1[nH]c(=O)n([C@H]2CO[C@H](CO)O2)cc1Cl ZINC000029416854 182970717 /nfs/dbraw/zinc/97/07/17/182970717.db2.gz DCPCHBMAICQGGJ-RITPCOANSA-N 0 0 248.622 -0.946 1 0 BBAFRN CCOC(=O)Cn1ncc2cncn2c1=O ZINC000029462711 170237709 /nfs/dbraw/zinc/23/77/09/170237709.db2.gz LKNGNJUCTBGQPY-UHFFFAOYSA-N 0 0 222.204 -0.546 1 0 BBAFRN CCOC(=O)Cn1ncc2c(C)ncn2c1=O ZINC000029463124 170237822 /nfs/dbraw/zinc/23/78/22/170237822.db2.gz GTFCIHNPPITTHW-UHFFFAOYSA-N 0 0 236.231 -0.237 1 0 BBAFRN Nc1nccc2c1ncn2CC=C(CO)CO ZINC000029465697 581100390 /nfs/dbraw/zinc/10/03/90/581100390.db2.gz FUUYDTABCNSHPB-UHFFFAOYSA-N 0 0 234.259 -0.076 1 0 BBAFRN CCOC(=O)[C@H]1CNC(=O)C[C@@H]1C(=O)OCC ZINC000029468972 170279083 /nfs/dbraw/zinc/27/90/83/170279083.db2.gz UQEOQUSKESWWGY-YUMQZZPRSA-N 0 0 243.259 -0.135 1 0 BBAFRN CCOC(=O)[C@@H]1CC(=O)NC[C@H]1C(=O)OCC ZINC000029468974 170259183 /nfs/dbraw/zinc/25/91/83/170259183.db2.gz UQEOQUSKESWWGY-HTQZYQBOSA-N 0 0 243.259 -0.135 1 0 BBAFRN Nc1nc2c(ncn2[C@@H]2C=C[C@H](CO)O2)c(N)n1 ZINC000029472595 181785254 /nfs/dbraw/zinc/78/52/54/181785254.db2.gz QVRGWJZTKCMSIW-RITPCOANSA-N 0 0 248.246 -0.563 1 0 BBAFRN NC(=O)c1csc([C@@H]2C[C@@H](CO)[C@@H]2CO)n1 ZINC000029551678 181312883 /nfs/dbraw/zinc/31/28/83/181312883.db2.gz YJAVNLLGOSYZBN-XVMARJQXSA-N 0 0 242.300 -0.054 1 0 BBAFRN NC(=O)c1csc([C@H]2C[C@@H](CO)[C@@H]2CO)n1 ZINC000029551682 181312327 /nfs/dbraw/zinc/31/23/27/181312327.db2.gz YJAVNLLGOSYZBN-ACZMJKKPSA-N 0 0 242.300 -0.054 1 0 BBAFRN NC(=O)c1csc([C@@H]2C[C@H](CO)[C@@H]2CO)n1 ZINC000029551685 181312673 /nfs/dbraw/zinc/31/26/73/181312673.db2.gz YJAVNLLGOSYZBN-QYNIQEEDSA-N 0 0 242.300 -0.054 1 0 BBAFRN NC(=O)c1csc([C@H]2C[C@H](CO)[C@@H]2CO)n1 ZINC000029551688 181312668 /nfs/dbraw/zinc/31/26/68/181312668.db2.gz YJAVNLLGOSYZBN-VQVTYTSYSA-N 0 0 242.300 -0.054 1 0 BBAFRN NC(=O)c1csc([C@@H]2O[C@@H](CO)[C@@H]2CO)n1 ZINC000029551690 181312270 /nfs/dbraw/zinc/31/22/70/181312270.db2.gz FIHYXNYWDSIAPK-JSKYLQRQSA-N 0 0 244.272 -0.717 1 0 BBAFRN NC(=O)c1csc([C@H]2O[C@@H](CO)[C@@H]2CO)n1 ZINC000029551694 181312962 /nfs/dbraw/zinc/31/29/62/181312962.db2.gz FIHYXNYWDSIAPK-QTSITTDLSA-N 0 0 244.272 -0.717 1 0 BBAFRN NC(=O)c1csc([C@@H]2O[C@H](CO)[C@@H]2CO)n1 ZINC000029551697 181312461 /nfs/dbraw/zinc/31/24/61/181312461.db2.gz FIHYXNYWDSIAPK-UBKIQSJTSA-N 0 0 244.272 -0.717 1 0 BBAFRN NC(=O)c1csc([C@H]2O[C@H](CO)[C@@H]2CO)n1 ZINC000029551700 181312815 /nfs/dbraw/zinc/31/28/15/181312815.db2.gz FIHYXNYWDSIAPK-JHYUDYDFSA-N 0 0 244.272 -0.717 1 0 BBAFRN Nc1ncnc2c1ncn2[C@@H]1CC[C@@H](CO)[C@@H]1O ZINC000029551959 181809808 /nfs/dbraw/zinc/80/98/08/181809808.db2.gz QOXOGYINHIMTRG-OOZYFLPDSA-N 0 0 249.274 -0.287 1 0 BBAFRN CS[C@@H]1S[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000029568986 175552631 /nfs/dbraw/zinc/55/26/31/175552631.db2.gz NWGWQAPJOHZNQR-CXNFULCWSA-N 0 0 210.320 -0.107 1 0 BBAFRN CS[C@H]1S[C@H](C)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000029568993 175571179 /nfs/dbraw/zinc/57/11/79/175571179.db2.gz NWGWQAPJOHZNQR-OVHBTUCOSA-N 0 0 210.320 -0.107 1 0 BBAFRN CCOC(=O)[C@H]1CSC[C@@H](C(=O)OC)N1 ZINC000031842263 170282129 /nfs/dbraw/zinc/28/21/29/170282129.db2.gz BCTZIPOTCYFCKC-NKWVEPMBSA-N 0 0 233.289 -0.204 1 0 BBAFRN CC1(C)O[C@@H]2[C@@H](O)[C@@H](CO)O[C@@]2(C(F)F)O1 ZINC000031901431 187256706 /nfs/dbraw/zinc/25/67/06/187256706.db2.gz XJISWBRFPIQWMB-FMDIHHLLSA-N 0 0 240.202 -0.149 1 0 BBAFRN CC1(C)O[C@H]2[C@@H](O)[C@@H](CO)O[C@@]2(C(F)F)O1 ZINC000031901432 187938239 /nfs/dbraw/zinc/93/82/39/187938239.db2.gz XJISWBRFPIQWMB-RXUAOQPESA-N 0 0 240.202 -0.149 1 0 BBAFRN CC1(C)O[C@@H]2[C@H](O)[C@@H](CO)O[C@@]2(C(F)F)O1 ZINC000031901434 187256580 /nfs/dbraw/zinc/25/65/80/187256580.db2.gz XJISWBRFPIQWMB-MWKIOEHESA-N 0 0 240.202 -0.149 1 0 BBAFRN Nc1nc2ncn(C[C@H](O)CO)c2c(=S)[nH]1 ZINC000033493125 181795412 /nfs/dbraw/zinc/79/54/12/181795412.db2.gz XVEXUEUWZLTZCH-BYPYZUCNSA-N 0 0 241.276 -0.576 1 0 BBAFRN CO[C@H]1OC(=O)[C@H](C)[C@H]2[C@@H](O)C[C@H](CO)[C@@H]21 ZINC000033495913 174906434 /nfs/dbraw/zinc/90/64/34/174906434.db2.gz ZVEZLXLQLYOFMK-DRZZNBKRSA-N 0 0 230.260 -0.243 1 0 BBAFRN O=[N+]([O-])C=C1NCCN1Cc1cnccn1 ZINC000033754056 182919017 /nfs/dbraw/zinc/91/90/17/182919017.db2.gz GROQTGWKUWLQBQ-VQHVLOKHSA-N 0 0 221.220 -0.043 1 0 BBAFRN C[C@H]1C(=O)OC[C@@H]2[C@H]1C[C@H](O)[C@@]2(C)O ZINC000033829792 290752366 /nfs/dbraw/zinc/75/23/66/290752366.db2.gz RPOWAISXPHIEJS-KUIGQIJESA-N 0 0 200.234 -0.073 1 0 biogenic,in-vitro BBAFRN C[C@H]1C(=O)OC[C@H]2[C@@H]1C[C@H](O)[C@@]2(C)O ZINC000033829795 177060704 /nfs/dbraw/zinc/06/07/04/177060704.db2.gz RPOWAISXPHIEJS-XAVNFNALSA-N 0 0 200.234 -0.073 1 0 BBAFRN O=C1O[C@@H](O)[C@@H]2C(CO)=CC[C@@H]2[C@@H]1CO ZINC000033830792 290752824 /nfs/dbraw/zinc/75/28/24/290752824.db2.gz LDJZVWVYPYDYHZ-IBCQBUCCSA-N 0 0 214.217 -0.975 1 0 biogenic,in-vitro BBAFRN CO[C@@H]1OC(=O)[C@@H](CO)[C@H]2CC=C(CO)[C@H]21 ZINC000033830793 560088760 /nfs/dbraw/zinc/08/87/60/560088760.db2.gz DIZSYMXWQCKVJY-PKIKSRDPSA-N 0 0 228.244 -0.321 1 0 biogenic,in-vitro BBAFRN CO[C@@H]1OC(=O)[C@H](CO)[C@H]2CC=C(CO)[C@H]21 ZINC000033830794 560088750 /nfs/dbraw/zinc/08/87/50/560088750.db2.gz DIZSYMXWQCKVJY-TURQNECASA-N 0 0 228.244 -0.321 1 0 biogenic,in-vitro BBAFRN COC(=O)[C@@H]1CO[C@@H]2OC[C@]3(O)C=C[C@H]1[C@H]23 ZINC000033830869 290751795 /nfs/dbraw/zinc/75/17/95/290751795.db2.gz OXHCWCWKXULCPL-QVKSAMRXSA-N 0 0 226.228 -0.305 1 0 biogenic,in-vitro BBAFRN CO[C@@H]1OC(=O)[C@H](CO)[C@H]2CC[C@](C)(O)[C@H]21 ZINC000033831765 560088723 /nfs/dbraw/zinc/08/87/23/560088723.db2.gz YIUSJQVCFWRQBQ-NCZXBJOZSA-N 0 0 230.260 -0.099 1 0 biogenic,in-vitro BBAFRN CO[C@@H]1OC(=O)[C@@H](CO)[C@H]2CC[C@](C)(O)[C@H]21 ZINC000033831767 560088692 /nfs/dbraw/zinc/08/86/92/560088692.db2.gz YIUSJQVCFWRQBQ-BEBVASNESA-N 0 0 230.260 -0.099 1 0 biogenic,in-vitro BBAFRN COC(=O)C1=CO[C@@H](O)[C@H]2[C@@H]1[C@H](O)[C@@H]1O[C@@]12C ZINC000033832222 290751791 /nfs/dbraw/zinc/75/17/91/290751791.db2.gz DBSFXQQYSTYAIT-YZDIHIQWSA-N 0 0 242.227 -0.844 1 0 biogenic,in-vitro BBAFRN C/C=C\C(=O)O[C@H]1[C@@H](C)OC[C@H](O)[C@H]1O ZINC000033835417 188111099 /nfs/dbraw/zinc/11/10/99/188111099.db2.gz ZKDAKCXDTRJOGZ-QENWWAFGSA-N 0 0 216.233 -0.385 1 0 BBAFRN C[C@H]1O[C@@H](CO)O[C@H]1n1cc(F)c(N)nc1=O ZINC000034147309 177410266 /nfs/dbraw/zinc/41/02/66/177410266.db2.gz BPAKRANPRUCNIH-UEYSZJFGSA-N 0 0 245.210 -0.783 1 0 BBAFRN C[C@@H]1C(=O)OC[C@H]2[C@@H]1C[C@H](O)[C@@]2(C)O ZINC000034180456 176046970 /nfs/dbraw/zinc/04/69/70/176046970.db2.gz RPOWAISXPHIEJS-QOSZEMKLSA-N 0 0 200.234 -0.073 1 0 BBAFRN CO[C@H]1C(=O)O[C@@H]([C@H](O)/C=C/C(C)C)[C@H]1O ZINC000034304862 174873387 /nfs/dbraw/zinc/87/33/87/174873387.db2.gz BHBCJEWOTYVESN-DYTXGNJMSA-N 0 0 230.260 -0.139 1 0 BBAFRN C[C@](O)(CO)[C@@H]1CC[C@](C)(O)[C@H](O)C1 ZINC000034541587 560087120 /nfs/dbraw/zinc/08/71/20/560087120.db2.gz QEFNQQRVZDFDIJ-IMSYWVGJSA-N 0 0 204.266 -0.358 1 0 biogenic,in-vitro BBAFRN C[C@H](O)c1cc(=O)oc2[nH]c(=O)[nH]c(=O)c12 ZINC000034605254 177016688 /nfs/dbraw/zinc/01/66/88/177016688.db2.gz RCZRJDNGUXJXRD-VKHMYHEASA-N 0 0 224.172 -0.365 1 0 BBAFRN OC[C@@H](O)Cn1cnc2c1nc[nH]c2=S ZINC000034819310 183112308 /nfs/dbraw/zinc/11/23/08/183112308.db2.gz HEUWTPNMBAYIJW-YFKPBYRVSA-N 0 0 226.261 -0.158 1 0 BBAFRN OC[C@H](O)Cn1cnc2c1nc[nH]c2=S ZINC000034819312 183145370 /nfs/dbraw/zinc/14/53/70/183145370.db2.gz HEUWTPNMBAYIJW-RXMQYKEDSA-N 0 0 226.261 -0.158 1 0 BBAFRN C[C@@H](C(N)=O)N1C(=O)[C@@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O ZINC000036383561 175631303 /nfs/dbraw/zinc/63/13/03/175631303.db2.gz XBMDEDDVYZJNRU-VRGHQRLXSA-N 0 0 234.255 -0.333 1 0 BBAFRN C[C@H]1C[C@@H](n2ncc3c2ncnc3N)[C@H](O)[C@@H]1O ZINC000036427948 177339777 /nfs/dbraw/zinc/33/97/77/177339777.db2.gz MIMRTFSEKBAXPW-HKVUECMASA-N 0 0 249.274 -0.289 1 0 BBAFRN O=c1nc(NO)ccn1[C@@H]1C[C@H](F)[C@H](CO)O1 ZINC000038138909 183010734 /nfs/dbraw/zinc/01/07/34/183010734.db2.gz ZVAQUCFETNYFQI-HAFWLYHUSA-N 0 0 245.210 -0.338 1 0 BBAFRN C[C@](O)(CO)[C@@H]1CC[C@](C)(O)[C@@H](O)C1 ZINC000038251914 290752360 /nfs/dbraw/zinc/75/23/60/290752360.db2.gz QEFNQQRVZDFDIJ-KATARQTJSA-N 0 0 204.266 -0.358 1 0 biogenic,in-vitro BBAFRN NC(=O)c1[nH]nnc1-n1nnc2ccccc21 ZINC000038524772 181312765 /nfs/dbraw/zinc/31/27/65/181312765.db2.gz FYMOGKDTEHLVFW-UHFFFAOYSA-N 0 0 229.203 -0.363 1 0 BBAFRN C[C@@H]1C[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O ZINC000039119971 176369507 /nfs/dbraw/zinc/36/95/07/176369507.db2.gz FCUSOPITTQRRBY-BKPPORCPSA-N 0 0 226.232 -0.548 1 0 BBAFRN NC(=O)c1[nH]nnc1-n1nnc2cc(F)ccc21 ZINC000039122105 181312942 /nfs/dbraw/zinc/31/29/42/181312942.db2.gz STOLRNLBTYARHP-UHFFFAOYSA-N 0 0 247.193 -0.223 1 0 BBAFRN O=c1ccn(C[C@H]2CC[C@@H](CO)C2)c(=O)[nH]1 ZINC000039186815 183004292 /nfs/dbraw/zinc/00/42/92/183004292.db2.gz RVOWCRUJJQWQLH-DTWKUNHWSA-N 0 0 224.260 -0.055 1 0 BBAFRN CN1CNS(=O)(=O)c2cc(F)cnc21 ZINC000040379777 132347215 /nfs/dbraw/zinc/34/72/15/132347215.db2.gz OEPDWESDUZAOGM-UHFFFAOYSA-N 0 0 217.225 -0.094 1 0 BBAFRN C[C@H]1C[C@H](n2cnc(C(N)=O)n2)O[C@@H]1CO ZINC000040379923 177375234 /nfs/dbraw/zinc/37/52/34/177375234.db2.gz RITXFHKPMCFORY-RRKCRQDMSA-N 0 0 226.236 -0.707 1 0 BBAFRN CC[C@@H](C)[C@H](NC(=O)[C@@H]([NH3+])[C@@H](C)O)C(=O)[O-] ZINC000040439722 571761824 /nfs/dbraw/zinc/76/18/24/571761824.db2.gz LUMXICQAOKVQOB-NGJRWZKOSA-N 0 0 232.280 -0.690 1 0 endogenous,in-vitro BBAFRN CC[C@H](C)[C@H](NC(=O)[C@@H]([NH3+])[C@@H](C)O)C(=O)[O-] ZINC000040439724 571761883 /nfs/dbraw/zinc/76/18/83/571761883.db2.gz LUMXICQAOKVQOB-YWIQKCBGSA-N 0 0 232.280 -0.690 1 0 endogenous,in-vitro BBAFRN CC[C@@H](C)[C@H](NC(=O)[C@@H]([NH3+])[C@H](C)O)C(=O)[O-] ZINC000040439726 574414672 /nfs/dbraw/zinc/41/46/72/574414672.db2.gz LUMXICQAOKVQOB-KVPKETBZSA-N 0 0 232.280 -0.690 1 0 endogenous,in-vitro BBAFRN CC[C@H](C)[C@H](NC(=O)[C@@H]([NH3+])[C@H](C)O)C(=O)[O-] ZINC000040439728 574414677 /nfs/dbraw/zinc/41/46/77/574414677.db2.gz LUMXICQAOKVQOB-XAMCCFCMSA-N 0 0 232.280 -0.690 1 0 endogenous,in-vitro BBAFRN O=c1ccn(C[C@@H]2CC[C@H](CO)C2)c(=O)[nH]1 ZINC000040584456 183003746 /nfs/dbraw/zinc/00/37/46/183003746.db2.gz RVOWCRUJJQWQLH-BDAKNGLRSA-N 0 0 224.260 -0.055 1 0 BBAFRN O=c1ccn(C[C@H]2CC[C@H](CO)C2)c(=O)[nH]1 ZINC000040584458 183003437 /nfs/dbraw/zinc/00/34/37/183003437.db2.gz RVOWCRUJJQWQLH-IUCAKERBSA-N 0 0 224.260 -0.055 1 0 BBAFRN O=c1ccn(C[C@@H]2CC[C@@H](CO)C2)c(=O)[nH]1 ZINC000040584460 183003385 /nfs/dbraw/zinc/00/33/85/183003385.db2.gz RVOWCRUJJQWQLH-RKDXNWHRSA-N 0 0 224.260 -0.055 1 0 BBAFRN CNC(=O)[C@@H](c1csnn1)n1cncn1 ZINC000040752916 173297094 /nfs/dbraw/zinc/29/70/94/173297094.db2.gz MIEDARUWNQMOAF-ZCFIWIBFSA-N 0 0 224.249 -0.535 1 0 BBAFRN CNC(=O)[C@H](c1csnn1)n1cncn1 ZINC000040752919 173305412 /nfs/dbraw/zinc/30/54/12/173305412.db2.gz MIEDARUWNQMOAF-LURJTMIESA-N 0 0 224.249 -0.535 1 0 BBAFRN C1=CN(c2nnc(N3C=CN=CC3)nn2)CC=N1 ZINC000040822736 132348457 /nfs/dbraw/zinc/34/84/57/132348457.db2.gz IBPXTKSAMGDVLI-UHFFFAOYSA-N 0 0 242.246 -0.009 1 0 BBAFRN O=c1nc(NO)ccn1[C@@H]1CC[C@H](CO)O1 ZINC000040835421 183009821 /nfs/dbraw/zinc/00/98/21/183009821.db2.gz RACVDDROOQJOJC-SVRRBLITSA-N 0 0 227.220 -0.286 1 0 BBAFRN O=c1nc(NO)ccn1[C@@H]1CS[C@H](CO)O1 ZINC000040835759 183009413 /nfs/dbraw/zinc/00/94/13/183009413.db2.gz VXTVRLCKOOISIH-NKWVEPMBSA-N 0 0 245.260 -0.375 1 0 BBAFRN OCCNc1cc2c(cn1)ncnc2NCCO ZINC000040845099 183080428 /nfs/dbraw/zinc/08/04/28/183080428.db2.gz QDHZKJSREPUASQ-UHFFFAOYSA-N 0 0 249.274 -0.167 1 0 BBAFRN [NH3+][C@@H](CCSCC[NH2+]CC(=O)[O-])C(=O)[O-] ZINC000040848243 181544917 /nfs/dbraw/zinc/54/49/17/181544917.db2.gz DUPNANSSXBABIE-LURJTMIESA-N 0 0 236.293 -0.804 1 0 BBAFRN [NH3+][C@H](CCSCC[NH2+]CC(=O)[O-])C(=O)[O-] ZINC000040848244 181616008 /nfs/dbraw/zinc/61/60/08/181616008.db2.gz DUPNANSSXBABIE-ZCFIWIBFSA-N 0 0 236.293 -0.804 1 0 BBAFRN O=c1nc(-c2cn(C3CC[NH2+]CC3)nn2)[n-]o1 ZINC000040849116 183307465 /nfs/dbraw/zinc/30/74/65/183307465.db2.gz RUZYQSTUSZNFCP-UHFFFAOYSA-N 0 0 236.235 -0.042 1 0 BBAFRN NC(=O)c1c(CN2CCCCC2)no[n+]1[O-] ZINC000040864545 181285723 /nfs/dbraw/zinc/28/57/23/181285723.db2.gz HCYZKAWQTDGWSE-UHFFFAOYSA-N 0 0 226.236 -0.607 1 0 BBAFRN C[C@H]1C[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1CO ZINC000040918967 177375385 /nfs/dbraw/zinc/37/53/85/177375385.db2.gz HKONMPJBOBATJM-LKEWCRSYSA-N 0 0 226.232 -0.548 1 0 BBAFRN CN(C)c1cc(N2CCN(C)CC2)nc(N)n1 ZINC000040953026 132348860 /nfs/dbraw/zinc/34/88/60/132348860.db2.gz XDZWHHLMPCEUIV-UHFFFAOYSA-N 0 0 236.323 -0.123 1 0 BBAFRN CCOC(=O)[C@@H]1CC(=O)N[C@@H]1C(=O)OCC ZINC000043071817 170283125 /nfs/dbraw/zinc/28/31/25/170283125.db2.gz OUZUMLMSKXXOLI-SVRRBLITSA-N 0 0 229.232 -0.383 1 0 in-vivo BBAFRN CCOC(=O)[C@H]1CC(=O)N[C@@H]1C(=O)OCC ZINC000043071820 170279045 /nfs/dbraw/zinc/27/90/45/170279045.db2.gz OUZUMLMSKXXOLI-XPUUQOCRSA-N 0 0 229.232 -0.383 1 0 in-vivo BBAFRN CCOC(=O)[C@@H]1CC(=O)N[C@H]1C(=O)OCC ZINC000043071824 170257365 /nfs/dbraw/zinc/25/73/65/170257365.db2.gz OUZUMLMSKXXOLI-HTRCEHHLSA-N 0 0 229.232 -0.383 1 0 in-vivo BBAFRN CCOC(=O)[C@@H]1NC(=O)C[C@@H]1C(=O)OCC ZINC000043071828 170278887 /nfs/dbraw/zinc/27/88/87/170278887.db2.gz OUZUMLMSKXXOLI-POYBYMJQSA-N 0 0 229.232 -0.383 1 0 in-vivo BBAFRN COC(=O)c1ccc(OC[C@@H](O)CO)cc1O ZINC000045228652 173887350 /nfs/dbraw/zinc/88/73/50/173887350.db2.gz SFVJZZMFDHDCEL-ZETCQYMHSA-N 0 0 242.227 -0.089 1 0 BBAFRN Nn1c(=O)[nH]c2c(cnn2-c2ccccc2)c1=O ZINC000045258622 181822288 /nfs/dbraw/zinc/82/22/88/181822288.db2.gz HOIZWXRIWMVFPL-UHFFFAOYSA-N 0 0 243.226 -0.411 1 0 BBAFRN CCOC(=O)c1c2n(cnc1=NC)CCN2 ZINC000045291625 170191522 /nfs/dbraw/zinc/19/15/22/170191522.db2.gz KBPPYZNINSXFJY-UHFFFAOYSA-N 0 0 222.248 -0.264 1 0 BBAFRN OCC1(CO)CO[C@H](c2ccc(O)cc2)N1 ZINC000045299873 183036536 /nfs/dbraw/zinc/03/65/36/183036536.db2.gz AERFHTUXSQUGAM-SNVBAGLBSA-N 0 0 225.244 -0.266 1 0 BBAFRN OCC1(CO)CO[C@@H](c2ccc(O)cc2)N1 ZINC000045299875 183036703 /nfs/dbraw/zinc/03/67/03/183036703.db2.gz AERFHTUXSQUGAM-JTQLQIEISA-N 0 0 225.244 -0.266 1 0 BBAFRN ONc1nc(NO)nc(N2CCOCC2)n1 ZINC000045354611 132354697 /nfs/dbraw/zinc/35/46/97/132354697.db2.gz GBBMHUZDNQNFDF-UHFFFAOYSA-N 0 0 228.212 -0.690 1 0 BBAFRN CC1(C)OC(=O)[C@@]2(C=C[C@@H](O)[C@H](O)C2)O1 ZINC000045354827 187269563 /nfs/dbraw/zinc/26/95/63/187269563.db2.gz WLPSLTGUXRKBPM-XSSZXYGBSA-N 0 0 214.217 -0.284 1 0 BBAFRN CCCS(=O)(=O)N1CCN(C(C)=O)C1 ZINC000045385686 169331253 /nfs/dbraw/zinc/33/12/53/169331253.db2.gz UFQRMDGKIPMHPU-UHFFFAOYSA-N 0 0 220.294 -0.152 1 0 BBAFRN CC(=O)c1ncc([C@@H](O)[C@H](O)[C@H](O)CO)s1 ZINC000045497194 166489508 /nfs/dbraw/zinc/48/95/08/166489508.db2.gz DDYLLKRDNVSZQV-LPBLVHEISA-N 0 0 247.272 -0.907 1 0 BBAFRN CNC(=O)O[C@H]1CO[C@@H]2[C@H](O[N+](=O)[O-])CO[C@H]12 ZINC000045498808 173293264 /nfs/dbraw/zinc/29/32/64/173293264.db2.gz DEDWFQACIHPQHF-BDVNFPICSA-N 0 0 248.191 -0.915 1 0 in-vivo BBAFRN Nc1[nH+]ccn1Cc1[nH]c(=O)[n-]c(=O)c1F ZINC000049033598 181802949 /nfs/dbraw/zinc/80/29/49/181802949.db2.gz SFEMKOUUPCFITA-UHFFFAOYSA-N 0 0 225.183 -0.558 1 0 in-vivo BBAFRN C[C@H]1COC(=O)[C@H]2[C@@H]1C[C@H](O)[C@@]2(C)O ZINC000049071946 177287512 /nfs/dbraw/zinc/28/75/12/177287512.db2.gz PEZCHMXCLXLNIE-RZWYQDGFSA-N 0 0 200.234 -0.073 1 0 BBAFRN CC[C@@H](CO)N1C(=O)[C@H]2COC[C@H]2C1=O ZINC000049112880 170835145 /nfs/dbraw/zinc/83/51/45/170835145.db2.gz KYNDXUVRDPUWIO-BIIVOSGPSA-N 0 0 213.233 -0.611 1 0 BBAFRN CO[C@H]1OC(=O)[C@H]2[C@@H]3C[C@H](O)[C@@]2(C)OC[C@@H]31 ZINC000049116548 174906516 /nfs/dbraw/zinc/90/65/16/174906516.db2.gz NGJFTIGDSFYTPY-CIIYBCSUSA-N 0 0 228.244 -0.082 1 0 BBAFRN N=C1NC=N[C@H]2[C@H]1N=CN2[C@H]1CCCC[C@H]1CO ZINC000049772057 181339487 /nfs/dbraw/zinc/33/94/87/181339487.db2.gz FRWLHHQDOBSIMX-QFOLPQNPSA-N 0 0 249.318 -0.025 1 0 BBAFRN N=C1NC=N[C@H]2[C@@H]1N=CN2[C@H]1CCCC[C@H]1CO ZINC000049772058 181338998 /nfs/dbraw/zinc/33/89/98/181338998.db2.gz FRWLHHQDOBSIMX-UXCLJVHYSA-N 0 0 249.318 -0.025 1 0 BBAFRN N=C1NC=N[C@@H]2[C@H]1N=CN2[C@H]1CCCC[C@H]1CO ZINC000049772059 181339458 /nfs/dbraw/zinc/33/94/58/181339458.db2.gz FRWLHHQDOBSIMX-GMOBBJLQSA-N 0 0 249.318 -0.025 1 0 BBAFRN N=C1NC=N[C@@H]2[C@@H]1N=CN2[C@H]1CCCC[C@H]1CO ZINC000049772060 181339434 /nfs/dbraw/zinc/33/94/34/181339434.db2.gz FRWLHHQDOBSIMX-GUDRVLHUSA-N 0 0 249.318 -0.025 1 0 BBAFRN CC[C@H](C)[C@@H](NC(=O)[C@@H]([NH3+])[C@@H](C)O)C(=O)[O-] ZINC000050027186 571766286 /nfs/dbraw/zinc/76/62/86/571766286.db2.gz LUMXICQAOKVQOB-FKSUSPILSA-N 0 0 232.280 -0.690 1 0 endogenous,in-vitro BBAFRN CC[C@H](C)[C@H](NC(=O)[C@H]([NH3+])[C@H](C)O)C(=O)[O-] ZINC000050027659 574415079 /nfs/dbraw/zinc/41/50/79/574415079.db2.gz LUMXICQAOKVQOB-HSNKUXOKSA-N 0 0 232.280 -0.690 1 0 endogenous,in-vitro BBAFRN CC[C@H](C)[C@@H](NC(=O)[C@H]([NH3+])[C@H](C)O)C(=O)[O-] ZINC000050027688 574415069 /nfs/dbraw/zinc/41/50/69/574415069.db2.gz LUMXICQAOKVQOB-RULNZFCNSA-N 0 0 232.280 -0.690 1 0 endogenous,in-vitro BBAFRN CC[C@H](C)[C@@H]([NH3+])C(=O)N[C@@H](C(=O)[O-])[C@H](C)O ZINC000050027821 574415137 /nfs/dbraw/zinc/41/51/37/574415137.db2.gz DRCKHKZYDLJYFQ-RULNZFCNSA-N 0 0 232.280 -0.690 1 0 endogenous,in-vitro BBAFRN O=C1O[C@@H](NC[C@@H](O)CO)C(Cl)=C1Cl ZINC000064485660 182835029 /nfs/dbraw/zinc/83/50/29/182835029.db2.gz FCOZVIJBWKMMFW-AWFVSMACSA-N 0 0 242.058 -0.499 1 0 BBAFRN CC(C)(CO)N1C(=O)[C@H]2[C@H]3CC[C@H](O3)[C@@H]2C1=O ZINC000064528307 188304054 /nfs/dbraw/zinc/30/40/54/188304054.db2.gz BOPRYLNPYBAUQD-KZVJFYERSA-N 0 0 239.271 -0.080 1 0 BBAFRN CN(C)c1nc(=O)cc(N2CCOCC2)[nH]1 ZINC000066259343 132390579 /nfs/dbraw/zinc/39/05/79/132390579.db2.gz XJQQNUIAWBKNIC-UHFFFAOYSA-N 0 0 224.264 -0.328 1 0 BBAFRN COC(=O)[C@H]1[C@@H]2C=C[C@@]3(O)CC[C@H](O[C@@H]1O)[C@@H]23 ZINC000069481958 290751810 /nfs/dbraw/zinc/75/18/10/290751810.db2.gz ASNRHZXVVZZGSB-WNPQVNISSA-N 0 0 240.255 -0.180 1 0 biogenic,in-vitro BBAFRN CC[C@@H](C)[C@@H]([NH3+])C(=O)N[C@@H](C(=O)[O-])[C@@H](C)O ZINC000069485910 574048935 /nfs/dbraw/zinc/04/89/35/574048935.db2.gz DRCKHKZYDLJYFQ-WCTZXXKLSA-N 0 0 232.280 -0.690 1 0 endogenous,in-vitro BBAFRN CC[C@@H](C)[C@@H]([NH3+])C(=O)N[C@@H](C(=O)[O-])[C@H](C)O ZINC000069485912 574415539 /nfs/dbraw/zinc/41/55/39/574415539.db2.gz DRCKHKZYDLJYFQ-ULAWRXDQSA-N 0 0 232.280 -0.690 1 0 endogenous,in-vitro BBAFRN CC[C@@H](C)[C@@H]([NH3+])C(=O)N[C@H](C(=O)[O-])[C@H](C)O ZINC000069485915 574415541 /nfs/dbraw/zinc/41/55/41/574415541.db2.gz DRCKHKZYDLJYFQ-CWKFCGSDSA-N 0 0 232.280 -0.690 1 0 endogenous,in-vitro BBAFRN CC[C@H](C)[C@@H]([NH3+])C(=O)N[C@@H](C(=O)[O-])[C@@H](C)O ZINC000069485917 571773602 /nfs/dbraw/zinc/77/36/02/571773602.db2.gz DRCKHKZYDLJYFQ-LXGUWJNJSA-N 0 0 232.280 -0.690 1 0 endogenous,in-vitro BBAFRN CC[C@H](C)[C@@H]([NH3+])C(=O)N[C@H](C(=O)[O-])[C@H](C)O ZINC000069485918 574415545 /nfs/dbraw/zinc/41/55/45/574415545.db2.gz DRCKHKZYDLJYFQ-HSNKUXOKSA-N 0 0 232.280 -0.690 1 0 endogenous,in-vitro BBAFRN CC[C@@H](C)[C@H]([NH3+])C(=O)N[C@@H](C(=O)[O-])[C@H](C)O ZINC000069485921 574415551 /nfs/dbraw/zinc/41/55/51/574415551.db2.gz DRCKHKZYDLJYFQ-VGRMVHKJSA-N 0 0 232.280 -0.690 1 0 endogenous,in-vitro BBAFRN CC[C@@H](C)[C@@H](NC(=O)[C@H]([NH3+])[C@@H](C)O)C(=O)[O-] ZINC000069486026 574415613 /nfs/dbraw/zinc/41/56/13/574415613.db2.gz LUMXICQAOKVQOB-WCTZXXKLSA-N 0 0 232.280 -0.690 1 0 endogenous,in-man BBAFRN CC[C@H](C)[C@@H](NC(=O)[C@H]([NH3+])[C@@H](C)O)C(=O)[O-] ZINC000069486029 574415569 /nfs/dbraw/zinc/41/55/69/574415569.db2.gz LUMXICQAOKVQOB-LXGUWJNJSA-N 0 0 232.280 -0.690 1 0 endogenous,in-man BBAFRN CC[C@@H](C)[C@H](NC(=O)[C@H]([NH3+])[C@@H](C)O)C(=O)[O-] ZINC000069486031 574415611 /nfs/dbraw/zinc/41/56/11/574415611.db2.gz LUMXICQAOKVQOB-XUTVFYLZSA-N 0 0 232.280 -0.690 1 0 endogenous,in-man BBAFRN CC[C@H](C)[C@H](NC(=O)[C@H]([NH3+])[C@@H](C)O)C(=O)[O-] ZINC000069486034 574415587 /nfs/dbraw/zinc/41/55/87/574415587.db2.gz LUMXICQAOKVQOB-OSMVPFSASA-N 0 0 232.280 -0.690 1 0 endogenous,in-man BBAFRN CC[C@@H](C)[C@@H](NC(=O)[C@H]([NH3+])[C@H](C)O)C(=O)[O-] ZINC000069486038 574415597 /nfs/dbraw/zinc/41/55/97/574415597.db2.gz LUMXICQAOKVQOB-ULAWRXDQSA-N 0 0 232.280 -0.690 1 0 endogenous,in-vitro BBAFRN CC[C@@H](C)[C@H](NC(=O)[C@H]([NH3+])[C@H](C)O)C(=O)[O-] ZINC000069486040 574415627 /nfs/dbraw/zinc/41/56/27/574415627.db2.gz LUMXICQAOKVQOB-CWKFCGSDSA-N 0 0 232.280 -0.690 1 0 endogenous,in-vitro BBAFRN CC[C@@H](C)[C@@H](NC(=O)[C@@H]([NH3+])[C@@H](C)O)C(=O)[O-] ZINC000069486043 571773686 /nfs/dbraw/zinc/77/36/86/571773686.db2.gz LUMXICQAOKVQOB-OOJXKGFFSA-N 0 0 232.280 -0.690 1 0 endogenous,in-vitro BBAFRN CC[C@@H](C)[C@@H](NC(=O)[C@@H]([NH3+])[C@H](C)O)C(=O)[O-] ZINC000069486047 574415649 /nfs/dbraw/zinc/41/56/49/574415649.db2.gz LUMXICQAOKVQOB-VGRMVHKJSA-N 0 0 232.280 -0.690 1 0 endogenous,in-vitro BBAFRN CC[C@H](C)[C@@H](NC(=O)[C@@H]([NH3+])[C@H](C)O)C(=O)[O-] ZINC000069486050 574415623 /nfs/dbraw/zinc/41/56/23/574415623.db2.gz LUMXICQAOKVQOB-DKXJUACHSA-N 0 0 232.280 -0.690 1 0 endogenous,in-vitro BBAFRN CC(C)C[C@@H](NC(=O)[C@@H]([NH3+])[C@H](C)O)C(=O)[O-] ZINC000069486056 574415647 /nfs/dbraw/zinc/41/56/47/574415647.db2.gz BQBCIBCLXBKYHW-RNJXMRFFSA-N 0 0 232.280 -0.690 1 0 endogenous,in-vitro BBAFRN NC(=O)CC[C@@H]([NH3+])C(=O)N1CCCC1C(=O)[O-] ZINC000069486765 574415841 /nfs/dbraw/zinc/41/58/41/574415841.db2.gz VEQYQVNSEWPRGD-ZCFIWIBFSA-N 0 0 243.263 -0.513 1 0 endogenous,in-vitro BBAFRN NC(=O)CC[C@H]([NH3+])C(=O)N1CCCC1C(=O)[O-] ZINC000069486767 574415843 /nfs/dbraw/zinc/41/58/43/574415843.db2.gz VEQYQVNSEWPRGD-LURJTMIESA-N 0 0 243.263 -0.513 1 0 endogenous,in-vitro BBAFRN CC(C)C(NC(=O)[C@H]([NH3+])CCC(N)=O)C(=O)[O-] ZINC000069486790 574415829 /nfs/dbraw/zinc/41/58/29/574415829.db2.gz MVXWUEFGCAHSBI-ZCFIWIBFSA-N 0 0 245.279 -0.364 1 0 endogenous,in-vitro BBAFRN CC(C)C(NC(=O)[C@@H]([NH3+])CCC(N)=O)C(=O)[O-] ZINC000069486793 574415827 /nfs/dbraw/zinc/41/58/27/574415827.db2.gz MVXWUEFGCAHSBI-LURJTMIESA-N 0 0 245.279 -0.364 1 0 endogenous,in-vitro BBAFRN [NH3+]CC(=O)NC(Cc1c[nH]cn1)C(=O)[O-] ZINC000069486918 574415950 /nfs/dbraw/zinc/41/59/50/574415950.db2.gz NJRWUXGOHCJYNV-UHFFFAOYSA-N 0 0 212.209 -0.688 1 0 endogenous,in-vitro BBAFRN CC[C@@H](C)C(NC(=O)[C@H]([NH3+])CO)C(=O)[O-] ZINC000069487901 574416229 /nfs/dbraw/zinc/41/62/29/574416229.db2.gz DRQYJLVYNJMQJH-PHDIDXHHSA-N 0 0 218.253 -0.247 1 0 endogenous,in-vitro BBAFRN CC[C@H](C)C(NC(=O)[C@H]([NH3+])CO)C(=O)[O-] ZINC000069487904 574416257 /nfs/dbraw/zinc/41/62/57/574416257.db2.gz DRQYJLVYNJMQJH-NTSWFWBYSA-N 0 0 218.253 -0.247 1 0 endogenous,in-vitro BBAFRN CC[C@@H](C)C(NC(=O)[C@@H]([NH3+])CO)C(=O)[O-] ZINC000069487906 574416241 /nfs/dbraw/zinc/41/62/41/574416241.db2.gz DRQYJLVYNJMQJH-RITPCOANSA-N 0 0 218.253 -0.247 1 0 endogenous,in-vitro BBAFRN CC[C@H](C)C(NC(=O)[C@@H]([NH3+])CO)C(=O)[O-] ZINC000069487909 574416259 /nfs/dbraw/zinc/41/62/59/574416259.db2.gz DRQYJLVYNJMQJH-WDSKDSINSA-N 0 0 218.253 -0.247 1 0 endogenous,in-vitro BBAFRN CC(C)CC(NC(=O)[C@H]([NH3+])CO)C(=O)[O-] ZINC000069487912 574416265 /nfs/dbraw/zinc/41/62/65/574416265.db2.gz IOYXQUOKKUIRIY-ZCFIWIBFSA-N 0 0 218.253 -0.247 1 0 endogenous,in-vitro BBAFRN CC(C)CC(NC(=O)[C@@H]([NH3+])CO)C(=O)[O-] ZINC000069487915 574416253 /nfs/dbraw/zinc/41/62/53/574416253.db2.gz IOYXQUOKKUIRIY-LURJTMIESA-N 0 0 218.253 -0.247 1 0 endogenous,in-vitro BBAFRN [NH3+][C@H](CO)C(=O)N1CCCC1C(=O)[O-] ZINC000069487931 574416267 /nfs/dbraw/zinc/41/62/67/574416267.db2.gz SPYANPCBLNCSCM-RXMQYKEDSA-N 0 0 202.210 -0.787 1 0 endogenous,in-vitro BBAFRN [NH3+][C@@H](CO)C(=O)N1CCCC1C(=O)[O-] ZINC000069487934 574416239 /nfs/dbraw/zinc/41/62/39/574416239.db2.gz SPYANPCBLNCSCM-YFKPBYRVSA-N 0 0 202.210 -0.787 1 0 endogenous,in-vitro BBAFRN CC(C)C(NC(=O)[C@H]([NH3+])CO)C(=O)[O-] ZINC000069487961 574416249 /nfs/dbraw/zinc/41/62/49/574416249.db2.gz BYXUBZRFEMDULL-RXMQYKEDSA-N 0 0 204.226 -0.637 1 0 endogenous,in-vitro BBAFRN CC(C)C(NC(=O)[C@@H]([NH3+])CO)C(=O)[O-] ZINC000069487963 574416255 /nfs/dbraw/zinc/41/62/55/574416255.db2.gz BYXUBZRFEMDULL-YFKPBYRVSA-N 0 0 204.226 -0.637 1 0 endogenous,in-vitro BBAFRN C[C@@H](O)[C@@H]([NH3+])C(=O)N1CCCC1C(=O)[O-] ZINC000069488105 574416263 /nfs/dbraw/zinc/41/62/63/574416263.db2.gz GYAMKBWRWUYVEQ-IYSWYEEDSA-N 0 0 216.237 -0.398 1 0 endogenous,in-vitro BBAFRN C[C@H](O)[C@@H]([NH3+])C(=O)N1CCCC1C(=O)[O-] ZINC000069488108 574416231 /nfs/dbraw/zinc/41/62/31/574416231.db2.gz GYAMKBWRWUYVEQ-CAHLUQPWSA-N 0 0 216.237 -0.398 1 0 endogenous,in-vitro BBAFRN C[C@@H](O)[C@H]([NH3+])C(=O)N1CCCC1C(=O)[O-] ZINC000069488110 574416287 /nfs/dbraw/zinc/41/62/87/574416287.db2.gz GYAMKBWRWUYVEQ-VDTYLAMSSA-N 0 0 216.237 -0.398 1 0 endogenous,in-vitro BBAFRN C[C@H](O)[C@H]([NH3+])C(=O)N1CCCC1C(=O)[O-] ZINC000069488111 574416309 /nfs/dbraw/zinc/41/63/09/574416309.db2.gz GYAMKBWRWUYVEQ-FSPLSTOPSA-N 0 0 216.237 -0.398 1 0 endogenous,in-vitro BBAFRN CC[C@H](C)[C@H]1NC(=O)[C@@H](CC(N)=O)CC1=O ZINC000070455448 560047173 /nfs/dbraw/zinc/04/71/73/560047173.db2.gz PAAZAXUMIQKCEE-NYNCVSEMSA-N 0 0 226.276 -0.018 1 0 biogenic,in-vitro BBAFRN CC(C)S(=O)(=O)N1CC[C@@H]2NC(=O)C[C@H]2C1 ZINC000071316250 167319799 /nfs/dbraw/zinc/31/97/99/167319799.db2.gz DHWFAXMGRNQYMJ-IUCAKERBSA-N 0 0 246.332 -0.065 1 0 BBAFRN CC(C)S(=O)(=O)N1CC[C@@H]2NC(=O)C[C@@H]2C1 ZINC000071330309 167319543 /nfs/dbraw/zinc/31/95/43/167319543.db2.gz DHWFAXMGRNQYMJ-BDAKNGLRSA-N 0 0 246.332 -0.065 1 0 BBAFRN COC(=O)N[C@@H](Cc1cncn1C)C(=O)OC ZINC000071341593 173661176 /nfs/dbraw/zinc/66/11/76/173661176.db2.gz JPHHKAWWKOJODV-QMMMGPOBSA-N 0 0 241.247 -0.140 1 0 BBAFRN CC1(C)C(=O)N(CCO)CC(=O)N1Cl ZINC000071405033 188305910 /nfs/dbraw/zinc/30/59/10/188305910.db2.gz TUTRAMZUORQNJK-UHFFFAOYSA-N 0 0 220.656 -0.418 1 0 BBAFRN CS(=O)(=O)c1cccc([C@@H](O)[C@H](O)CO)c1 ZINC000072123106 175439286 /nfs/dbraw/zinc/43/92/86/175439286.db2.gz XDUPESYHESNZJU-NXEZZACHSA-N 0 0 246.284 -0.523 1 0 BBAFRN COC(=O)c1ccc([C@@H](O)[C@H](O)CO)cc1 ZINC000072124361 173888683 /nfs/dbraw/zinc/88/86/83/173888683.db2.gz YCYRSRUCYIDFRI-NXEZZACHSA-N 0 0 226.228 -0.140 1 0 BBAFRN COC(=O)c1ccc([C@@H](O)[C@@H](O)CO)cc1 ZINC000072124363 173888999 /nfs/dbraw/zinc/88/89/99/173888999.db2.gz YCYRSRUCYIDFRI-VHSXEESVSA-N 0 0 226.228 -0.140 1 0 BBAFRN CS(=O)(=O)c1ccccc1[C@@H](O)[C@@H](O)CO ZINC000072125946 175439713 /nfs/dbraw/zinc/43/97/13/175439713.db2.gz KCYARHQPMONQRI-WCBMZHEXSA-N 0 0 246.284 -0.523 1 0 BBAFRN O=c1ccn([C@@H]2C=C[C@@]3(CO)C[C@@H]23)c(=O)[nH]1 ZINC000072171044 183003811 /nfs/dbraw/zinc/00/38/11/183003811.db2.gz OBYSYVYWSAPKBE-RNSXUZJQSA-N 0 0 220.228 -0.354 1 0 BBAFRN O=c1ccn([C@H]2C=C[C@]3(CO)C[C@H]23)c(=O)[nH]1 ZINC000072175130 183005059 /nfs/dbraw/zinc/00/50/59/183005059.db2.gz OBYSYVYWSAPKBE-VHSKPIJISA-N 0 0 220.228 -0.354 1 0 BBAFRN CC(C)C[C@@H]1NC(=O)[C@@H]2CC[C@@H](O)N2C1=O ZINC000072178764 187911153 /nfs/dbraw/zinc/91/11/53/187911153.db2.gz HPHCHBVVCGFPNC-XHNCKOQMSA-N 0 0 226.276 -0.160 1 0 in-vitro BBAFRN N=C1NC(=O)C(=Cc2c[nH]c(=O)[nH]c2=O)S1 ZINC000073157554 181206396 /nfs/dbraw/zinc/20/63/96/181206396.db2.gz NNMCXOVNDAAFKV-RJRFIUFISA-N 0 0 238.228 -0.798 1 0 BBAFRN COC(=O)[C@H]1[C@H]2C=C[C@]3(O)CO[C@H](O[C@@H]1O)[C@@H]23 ZINC000084154188 290751802 /nfs/dbraw/zinc/75/18/02/290751802.db2.gz QEGAWOPOQXLXMR-MCEKMFAVSA-N 0 0 242.227 -0.986 1 0 biogenic,in-vitro BBAFRN COC(=O)[C@@H]1[C@H]2C=C[C@]3(O)CO[C@H](O[C@@H]1O)[C@@H]23 ZINC000084154191 290751809 /nfs/dbraw/zinc/75/18/09/290751809.db2.gz QEGAWOPOQXLXMR-IDMOWQKHSA-N 0 0 242.227 -0.986 1 0 biogenic,in-vitro BBAFRN Nc1ncc2ncn(/C=C3/CC3(CO)CO)c2n1 ZINC000084603686 181800266 /nfs/dbraw/zinc/80/02/66/181800266.db2.gz YJSKWTGXALYVDY-CLTKARDFSA-N 0 0 247.258 -0.376 1 0 BBAFRN CC(C)SCC[C@H]1[NH2+]C[C@@H](O)[C@H](O)[C@H]1O ZINC000084652672 167334247 /nfs/dbraw/zinc/33/42/47/167334247.db2.gz OBXCPOAUASMRSK-IMSYWVGJSA-N 0 0 235.349 -0.427 1 0 BBAFRN CCn1sc(=O)n(CCOC)c1=O ZINC000084669699 172291527 /nfs/dbraw/zinc/29/15/27/172291527.db2.gz NCTIMJFWDQCLDW-UHFFFAOYSA-N 0 0 204.251 -0.262 1 0 in-vitro BBAFRN NC(=O)C[C@@]1(O)C(=O)Nc2ccccc21 ZINC000084704473 181242772 /nfs/dbraw/zinc/24/27/72/181242772.db2.gz JLVQWVLVZHOQGB-JTQLQIEISA-N 0 0 206.201 -0.298 1 0 BBAFRN COc1cccc2c1[C@@](O)(CC(N)=O)C(=O)N2 ZINC000084710065 175306054 /nfs/dbraw/zinc/30/60/54/175306054.db2.gz HLXNCVPODNZUQU-NSHDSACASA-N 0 0 236.227 -0.290 1 0 BBAFRN C[C@H]1C[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O ZINC000084759360 177326070 /nfs/dbraw/zinc/32/60/70/177326070.db2.gz FCUSOPITTQRRBY-ACLDMZEESA-N 0 0 226.232 -0.548 1 0 BBAFRN CC1[C@H](O)CC([C@](C)(O)CO)C[C@H]1O ZINC000086034456 574416938 /nfs/dbraw/zinc/41/69/38/574416938.db2.gz NKYSPMJOKCOMFJ-HZUXAKDWSA-N 0 0 204.266 -0.502 1 0 endogenous,in-man BBAFRN NC(=O)c1c(COc2ccccc2)no[n+]1[O-] ZINC000095553405 181286500 /nfs/dbraw/zinc/28/65/00/181286500.db2.gz RGAHMKNHHGAWBB-UHFFFAOYSA-N 0 0 235.199 -0.014 1 0 BBAFRN OC[C@H]1O[C@@H](Oc2ccc(O)cc2)[C@H](O)[C@@H]1O ZINC000095560327 183157557 /nfs/dbraw/zinc/15/75/57/183157557.db2.gz WGXGAGYAVHVYBN-GWOFURMSSA-N 0 0 242.227 -0.790 1 0 BBAFRN Cc1cccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1 ZINC000095561730 179175564 /nfs/dbraw/zinc/17/55/64/179175564.db2.gz MIOXJFCQNLPGTN-KKOKHZNYSA-N 0 0 240.255 -0.187 1 0 BBAFRN OC[C@H]1O[C@H](Oc2ccc(O)cc2)[C@H](O)[C@@H]1O ZINC000095563337 183157886 /nfs/dbraw/zinc/15/78/86/183157886.db2.gz WGXGAGYAVHVYBN-DBIOUOCHSA-N 0 0 242.227 -0.790 1 0 BBAFRN NS(=O)(=O)c1cn(CC2CC2)ccc1=O ZINC000095563808 181532498 /nfs/dbraw/zinc/53/24/98/181532498.db2.gz IGODEUMNQYPPKA-UHFFFAOYSA-N 0 0 228.273 -0.094 1 0 BBAFRN Cc1cccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1 ZINC000095564054 179175065 /nfs/dbraw/zinc/17/50/65/179175065.db2.gz MIOXJFCQNLPGTN-DDHJBXDOSA-N 0 0 240.255 -0.187 1 0 BBAFRN Cc1cc(=O)[nH]c(=O)n1[C@H]1C=C[C@@H](O)C1 ZINC000095577869 188147086 /nfs/dbraw/zinc/14/70/86/188147086.db2.gz GBMIPVMEEVKWIO-JGVFFNPUSA-N 0 0 208.217 -0.293 1 0 BBAFRN Cc1cc(=O)[nH]c(=O)n1[C@H]1C=C[C@H](O)C1 ZINC000095577871 187454709 /nfs/dbraw/zinc/45/47/09/187454709.db2.gz GBMIPVMEEVKWIO-YUMQZZPRSA-N 0 0 208.217 -0.293 1 0 BBAFRN Cc1cc(=O)[nH]c(=O)n1[C@@H]1C=C[C@H](O)C1 ZINC000095577872 187800051 /nfs/dbraw/zinc/80/00/51/187800051.db2.gz GBMIPVMEEVKWIO-SFYZADRCSA-N 0 0 208.217 -0.293 1 0 BBAFRN N=C(NCCN1CCOCC1)c1cnccn1 ZINC000095597514 181199019 /nfs/dbraw/zinc/19/90/19/181199019.db2.gz QXXXJFXGKSISRD-UHFFFAOYSA-N 0 0 235.291 -0.276 1 0 BBAFRN CO[C@@H]1C=C(CO)[C@@]2(CO)COC(=O)C[C@@H]12 ZINC000095909892 560059504 /nfs/dbraw/zinc/05/95/04/560059504.db2.gz GXSKJDWOJUWULB-IQJOONFLSA-N 0 0 228.244 -0.525 1 0 biogenic,in-vitro BBAFRN CO[C@@H]1C=C(CO)[C@@]2(CO)OC(=O)C[C@@H]12 ZINC000095909893 560059267 /nfs/dbraw/zinc/05/92/67/560059267.db2.gz UWKMXHXTUOGMMZ-QXFUBDJGSA-N 0 0 214.217 -0.772 1 0 biogenic,in-vitro BBAFRN CO[C@@H]1[C@@H](O)[C@@]2(O)CO[C@H]3OCC[C@H]1[C@@H]32 ZINC000095909894 560059289 /nfs/dbraw/zinc/05/92/89/560059289.db2.gz OKLIAPLLOUMEOG-IWSVPVBZSA-N 0 0 216.233 -0.884 1 0 biogenic,in-vitro BBAFRN CC(=O)[C@H](C)CNC(=O)CC[C@H]([NH3+])C(=O)[O-] ZINC000095911745 290751396 /nfs/dbraw/zinc/75/13/96/290751396.db2.gz FQJHWLZSUKQJFA-SVRRBLITSA-N 0 0 230.264 -0.480 1 0 biogenic,in-vitro BBAFRN COC(=O)C1=CO[C@H](O)[C@H]2[C@@H]1[C@H](O)[C@@H]1O[C@@]12C ZINC000095912711 290751798 /nfs/dbraw/zinc/75/17/98/290751798.db2.gz DBSFXQQYSTYAIT-QMWNWAEVSA-N 0 0 242.227 -0.844 1 0 biogenic,in-vitro BBAFRN C[C@](O)(CO)[C@@H]1CC[C@@](C)(O)[C@H](O)C1 ZINC000095913486 560056750 /nfs/dbraw/zinc/05/67/50/560056750.db2.gz QEFNQQRVZDFDIJ-KYXWUPHJSA-N 0 0 204.266 -0.358 1 0 biogenic,in-vitro BBAFRN Cn1nc(C2CC2)nc2c(=O)n(C)c(=O)nc1-2 ZINC000096282732 180803836 /nfs/dbraw/zinc/80/38/36/180803836.db2.gz CRJCUHSLJMTKRQ-UHFFFAOYSA-N 0 0 233.231 -0.749 1 0 BBAFRN CCCNC(=O)CNC(=O)[C@H](O)C(C)(C)CO ZINC000096917904 169224716 /nfs/dbraw/zinc/22/47/16/169224716.db2.gz LWHRIMBLAGVOBD-VIFPVBQESA-N 0 0 246.307 -0.992 1 0 BBAFRN NC(=[NH2+])NCCCC[C@@H]([NH3+])P(=O)([O-])[O-] ZINC000096927708 181189646 /nfs/dbraw/zinc/18/96/46/181189646.db2.gz GAZYHWYZAQCLLA-YFKPBYRVSA-N 0 0 224.201 -0.898 1 0 BBAFRN NC(=[NH2+])NCCCC[C@H]([NH3+])P(=O)([O-])[O-] ZINC000096927709 181190295 /nfs/dbraw/zinc/19/02/95/181190295.db2.gz GAZYHWYZAQCLLA-RXMQYKEDSA-N 0 0 224.201 -0.898 1 0 in-vitro BBAFRN O=C1CN2c3ccccc3NC(=O)C2=NN1 ZINC000096933309 132432752 /nfs/dbraw/zinc/43/27/52/132432752.db2.gz SMMRCIKCCUWBAG-UHFFFAOYSA-N 0 0 216.200 -0.112 1 0 BBAFRN Cc1c(C(N)=O)sc2nc(C)n(N)c(=O)c12 ZINC000098082643 177575506 /nfs/dbraw/zinc/57/55/06/177575506.db2.gz UJQFYTNCBOHLFQ-UHFFFAOYSA-N 0 0 238.272 -0.112 1 0 BBAFRN CCNc1n[n+]([O-])c2cc(OC)ccc2[n+]1[O-] ZINC000100328072 170175382 /nfs/dbraw/zinc/17/53/82/170175382.db2.gz KXSIRLPQEYPYCE-UHFFFAOYSA-N 0 0 236.231 -0.058 1 0 BBAFRN C[C@@H]([NH3+])C(=O)NC(CCC(N)=O)C(=O)[O-] ZINC000100385775 574417277 /nfs/dbraw/zinc/41/72/77/574417277.db2.gz MXBVGWLFZTWQBO-SCSAIBSYSA-N 0 0 217.225 -1.000 1 0 endogenous,in-vitro BBAFRN C[C@H]([NH3+])C(=O)NC(CCC(N)=O)C(=O)[O-] ZINC000100385777 574417309 /nfs/dbraw/zinc/41/73/09/574417309.db2.gz MXBVGWLFZTWQBO-BYPYZUCNSA-N 0 0 217.225 -1.000 1 0 endogenous,in-vitro BBAFRN C[C@@H]([NH3+])C(=O)NC(Cc1c[nH]cn1)C(=O)[O-] ZINC000100385792 574417281 /nfs/dbraw/zinc/41/72/81/574417281.db2.gz APIVQLQYANRANJ-RXMQYKEDSA-N 0 0 226.236 -0.299 1 0 endogenous,in-vitro BBAFRN C[C@H]([NH3+])C(=O)NC(Cc1c[nH]cn1)C(=O)[O-] ZINC000100385795 574417295 /nfs/dbraw/zinc/41/72/95/574417295.db2.gz APIVQLQYANRANJ-YFKPBYRVSA-N 0 0 226.236 -0.299 1 0 endogenous,in-vitro BBAFRN CC(NC(=O)[C@H]([NH3+])CCC(N)=O)C(=O)[O-] ZINC000100386383 574417523 /nfs/dbraw/zinc/41/75/23/574417523.db2.gz YJUKZBANZGGIQI-RXMQYKEDSA-N 0 0 217.225 -1.000 1 0 endogenous,in-vitro BBAFRN CC(NC(=O)[C@@H]([NH3+])CCC(N)=O)C(=O)[O-] ZINC000100386385 571805482 /nfs/dbraw/zinc/80/54/82/571805482.db2.gz YJUKZBANZGGIQI-YFKPBYRVSA-N 0 0 217.225 -1.000 1 0 endogenous,in-vitro BBAFRN CC[C@@H](C)[C@@H]([NH3+])C(=O)NC(CC(N)=O)C(=O)[O-] ZINC000100386980 574417723 /nfs/dbraw/zinc/41/77/23/574417723.db2.gz WPWKMTFJAYYFFZ-SVGQVSJJSA-N 0 0 245.279 -0.364 1 0 endogenous,in-vitro BBAFRN CC[C@H](C)[C@@H]([NH3+])C(=O)NC(CC(N)=O)C(=O)[O-] ZINC000100386982 574417745 /nfs/dbraw/zinc/41/77/45/574417745.db2.gz WPWKMTFJAYYFFZ-YLWLKBPMSA-N 0 0 245.279 -0.364 1 0 endogenous,in-vitro BBAFRN CC[C@@H](C)[C@H]([NH3+])C(=O)NC(CC(N)=O)C(=O)[O-] ZINC000100386986 574417725 /nfs/dbraw/zinc/41/77/25/574417725.db2.gz WPWKMTFJAYYFFZ-XRGYYRRGSA-N 0 0 245.279 -0.364 1 0 endogenous,in-vitro BBAFRN CC[C@H](C)[C@H]([NH3+])C(=O)NC(CC(N)=O)C(=O)[O-] ZINC000100386988 574417758 /nfs/dbraw/zinc/41/77/58/574417758.db2.gz WPWKMTFJAYYFFZ-XNCJUZBTSA-N 0 0 245.279 -0.364 1 0 endogenous,in-vitro BBAFRN CC[C@@H](C)[C@@H]([NH3+])C(=O)NC(CO)C(=O)[O-] ZINC000100387161 574417823 /nfs/dbraw/zinc/41/78/23/574417823.db2.gz RZSKOTMHPGLDQY-IYSWYEEDSA-N 0 0 218.253 -0.247 1 0 endogenous,in-vitro BBAFRN CC[C@H](C)[C@@H]([NH3+])C(=O)NC(CO)C(=O)[O-] ZINC000100387163 574417849 /nfs/dbraw/zinc/41/78/49/574417849.db2.gz RZSKOTMHPGLDQY-CAHLUQPWSA-N 0 0 218.253 -0.247 1 0 endogenous,in-vitro BBAFRN CC[C@@H](C)[C@H]([NH3+])C(=O)NC(CO)C(=O)[O-] ZINC000100387165 571806850 /nfs/dbraw/zinc/80/68/50/571806850.db2.gz RZSKOTMHPGLDQY-VDTYLAMSSA-N 0 0 218.253 -0.247 1 0 endogenous,in-vitro BBAFRN CC[C@H](C)[C@H]([NH3+])C(=O)NC(CO)C(=O)[O-] ZINC000100387168 574417861 /nfs/dbraw/zinc/41/78/61/574417861.db2.gz RZSKOTMHPGLDQY-FSPLSTOPSA-N 0 0 218.253 -0.247 1 0 endogenous,in-vitro BBAFRN CC(C)C[C@@H]([NH3+])C(=O)NC(CC(N)=O)C(=O)[O-] ZINC000100387254 574417933 /nfs/dbraw/zinc/41/79/33/574417933.db2.gz RAKURAODZXWNMS-ZCFIWIBFSA-N 0 0 245.279 -0.364 1 0 endogenous,in-vitro BBAFRN CC(C)C[C@H]([NH3+])C(=O)NC(CC(N)=O)C(=O)[O-] ZINC000100387256 574417921 /nfs/dbraw/zinc/41/79/21/574417921.db2.gz RAKURAODZXWNMS-LURJTMIESA-N 0 0 245.279 -0.364 1 0 endogenous,in-vitro BBAFRN CC(C)C[C@@H]([NH3+])C(=O)NC(CO)C(=O)[O-] ZINC000100387340 574417909 /nfs/dbraw/zinc/41/79/09/574417909.db2.gz TZXZMZCCXFKKQT-ZCFIWIBFSA-N 0 0 218.253 -0.247 1 0 endogenous,in-vitro BBAFRN CC(C)C[C@H]([NH3+])C(=O)NC(CO)C(=O)[O-] ZINC000100387342 574417919 /nfs/dbraw/zinc/41/79/19/574417919.db2.gz TZXZMZCCXFKKQT-LURJTMIESA-N 0 0 218.253 -0.247 1 0 endogenous,in-vitro BBAFRN CSCC[C@@H]([NH3+])C(=O)NC(CO)C(=O)[O-] ZINC000100387650 574418059 /nfs/dbraw/zinc/41/80/59/574418059.db2.gz PNZABGPXQPYNBQ-RXMQYKEDSA-N 0 0 236.293 -0.540 1 0 endogenous,in-vitro BBAFRN CSCC[C@H]([NH3+])C(=O)NC(CO)C(=O)[O-] ZINC000100387655 574418061 /nfs/dbraw/zinc/41/80/61/574418061.db2.gz PNZABGPXQPYNBQ-YFKPBYRVSA-N 0 0 236.293 -0.540 1 0 endogenous,in-vitro BBAFRN NC(=O)CC(NC(=O)[C@H]1CCC[NH2+]1)C(=O)[O-] ZINC000100387834 571809380 /nfs/dbraw/zinc/80/93/80/571809380.db2.gz XEOXABJTLIIAOQ-RXMQYKEDSA-N 0 0 229.236 -0.985 1 0 endogenous,in-vitro BBAFRN NC(=O)CC(NC(=O)[C@@H]1CCC[NH2+]1)C(=O)[O-] ZINC000100387837 571808997 /nfs/dbraw/zinc/80/89/97/571808997.db2.gz XEOXABJTLIIAOQ-YFKPBYRVSA-N 0 0 229.236 -0.985 1 0 endogenous,in-vitro BBAFRN NC(=O)CCC(NC(=O)[C@H]1CCC[NH2+]1)C(=O)[O-] ZINC000100387845 574418030 /nfs/dbraw/zinc/41/80/30/574418030.db2.gz UHFZUBVGZQXAQB-ZCFIWIBFSA-N 0 0 243.263 -0.595 1 0 endogenous,in-vitro BBAFRN NC(=O)CCC(NC(=O)[C@@H]1CCC[NH2+]1)C(=O)[O-] ZINC000100387846 574418035 /nfs/dbraw/zinc/41/80/35/574418035.db2.gz UHFZUBVGZQXAQB-LURJTMIESA-N 0 0 243.263 -0.595 1 0 endogenous,in-vitro BBAFRN O=C([O-])C(CO)NC(=O)[C@H]1CCC[NH2+]1 ZINC000100387905 574418069 /nfs/dbraw/zinc/41/80/69/574418069.db2.gz VANCSQUQLNDFGY-RXMQYKEDSA-N 0 0 202.210 -0.868 1 0 endogenous,in-vitro BBAFRN O=C([O-])C(CO)NC(=O)[C@@H]1CCC[NH2+]1 ZINC000100387908 574418067 /nfs/dbraw/zinc/41/80/67/574418067.db2.gz VANCSQUQLNDFGY-YFKPBYRVSA-N 0 0 202.210 -0.868 1 0 endogenous,in-vitro BBAFRN C[C@@H](O)C(NC(=O)[C@H]1CCC[NH2+]1)C(=O)[O-] ZINC000100387910 574418065 /nfs/dbraw/zinc/41/80/65/574418065.db2.gz MNLDJWZVDCLYHM-PHDIDXHHSA-N 0 0 216.237 -0.480 1 0 endogenous,in-vitro BBAFRN C[C@H](O)C(NC(=O)[C@H]1CCC[NH2+]1)C(=O)[O-] ZINC000100387913 574418078 /nfs/dbraw/zinc/41/80/78/574418078.db2.gz MNLDJWZVDCLYHM-NTSWFWBYSA-N 0 0 216.237 -0.480 1 0 endogenous,in-vitro BBAFRN C[C@@H](O)C(NC(=O)[C@@H]1CCC[NH2+]1)C(=O)[O-] ZINC000100387916 574418068 /nfs/dbraw/zinc/41/80/68/574418068.db2.gz MNLDJWZVDCLYHM-RITPCOANSA-N 0 0 216.237 -0.480 1 0 endogenous,in-vitro BBAFRN C[C@H](O)C(NC(=O)[C@@H]1CCC[NH2+]1)C(=O)[O-] ZINC000100387919 574418066 /nfs/dbraw/zinc/41/80/66/574418066.db2.gz MNLDJWZVDCLYHM-WDSKDSINSA-N 0 0 216.237 -0.480 1 0 endogenous,in-vitro BBAFRN CSCCC(NC(=O)[C@H]([NH3+])CO)C(=O)[O-] ZINC000100388011 574418139 /nfs/dbraw/zinc/41/81/39/574418139.db2.gz ODNAMFPSYUEPJH-RXMQYKEDSA-N 0 0 236.293 -0.540 1 0 endogenous,in-vitro BBAFRN CSCCC(NC(=O)[C@@H]([NH3+])CO)C(=O)[O-] ZINC000100388014 574418133 /nfs/dbraw/zinc/41/81/33/574418133.db2.gz ODNAMFPSYUEPJH-YFKPBYRVSA-N 0 0 236.293 -0.540 1 0 endogenous,in-vitro BBAFRN CC(C)C(NC(=O)[C@H]([NH3+])[C@@H](C)O)C(=O)[O-] ZINC000100388421 574418281 /nfs/dbraw/zinc/41/82/81/574418281.db2.gz FAFRWAUJPCJTGE-PHDIDXHHSA-N 0 0 218.253 -0.248 1 0 endogenous,in-vitro BBAFRN CC(C)C(NC(=O)[C@H]([NH3+])[C@H](C)O)C(=O)[O-] ZINC000100388423 574418279 /nfs/dbraw/zinc/41/82/79/574418279.db2.gz FAFRWAUJPCJTGE-NTSWFWBYSA-N 0 0 218.253 -0.248 1 0 endogenous,in-vitro BBAFRN CC(C)C(NC(=O)[C@@H]([NH3+])[C@@H](C)O)C(=O)[O-] ZINC000100388427 574418309 /nfs/dbraw/zinc/41/83/09/574418309.db2.gz FAFRWAUJPCJTGE-RITPCOANSA-N 0 0 218.253 -0.248 1 0 endogenous,in-vitro BBAFRN CC(C)C(NC(=O)[C@@H]([NH3+])[C@H](C)O)C(=O)[O-] ZINC000100388431 574418293 /nfs/dbraw/zinc/41/82/93/574418293.db2.gz FAFRWAUJPCJTGE-WDSKDSINSA-N 0 0 218.253 -0.248 1 0 endogenous,in-vitro BBAFRN CC(C)[C@@H]([NH3+])C(=O)NC(CC(N)=O)C(=O)[O-] ZINC000100388774 574418387 /nfs/dbraw/zinc/41/83/87/574418387.db2.gz ABAKPZCTJXJSIP-SSDOTTSWSA-N 0 0 231.252 -0.754 1 0 endogenous,in-vitro BBAFRN CC(C)[C@H]([NH3+])C(=O)NC(CC(N)=O)C(=O)[O-] ZINC000100388777 574418363 /nfs/dbraw/zinc/41/83/63/574418363.db2.gz ABAKPZCTJXJSIP-ZETCQYMHSA-N 0 0 231.252 -0.754 1 0 endogenous,in-vitro BBAFRN CC(C)[C@@H]([NH3+])C(=O)NC(CCC(N)=O)C(=O)[O-] ZINC000100388794 571811007 /nfs/dbraw/zinc/81/10/07/571811007.db2.gz MWASZALLVHRTQV-MRVPVSSYSA-N 0 0 245.279 -0.364 1 0 endogenous,in-vitro BBAFRN CC(C)[C@H]([NH3+])C(=O)NC(CCC(N)=O)C(=O)[O-] ZINC000100388796 574418401 /nfs/dbraw/zinc/41/84/01/574418401.db2.gz MWASZALLVHRTQV-QMMMGPOBSA-N 0 0 245.279 -0.364 1 0 endogenous,in-vitro BBAFRN CC(C)[C@@H]([NH3+])C(=O)NC(CO)C(=O)[O-] ZINC000100388862 574418419 /nfs/dbraw/zinc/41/84/19/574418419.db2.gz QXWAMHNLGJUKCO-ZCFIWIBFSA-N 0 0 204.226 -0.637 1 0 endogenous,in-vitro BBAFRN CC(C)[C@H]([NH3+])C(=O)NC(CO)C(=O)[O-] ZINC000100388865 574418417 /nfs/dbraw/zinc/41/84/17/574418417.db2.gz QXWAMHNLGJUKCO-LURJTMIESA-N 0 0 204.226 -0.637 1 0 endogenous,in-vitro BBAFRN CC(C)[C@@H]([NH3+])C(=O)NC(C(=O)[O-])[C@@H](C)O ZINC000100388870 574418447 /nfs/dbraw/zinc/41/84/47/574418447.db2.gz LJRUHLUCBWHPHN-PHDIDXHHSA-N 0 0 218.253 -0.248 1 0 endogenous,in-vitro BBAFRN CC(C)[C@@H]([NH3+])C(=O)NC(C(=O)[O-])[C@H](C)O ZINC000100388873 574418459 /nfs/dbraw/zinc/41/84/59/574418459.db2.gz LJRUHLUCBWHPHN-NTSWFWBYSA-N 0 0 218.253 -0.248 1 0 endogenous,in-vitro BBAFRN CC(C)[C@H]([NH3+])C(=O)NC(C(=O)[O-])[C@@H](C)O ZINC000100388878 574418473 /nfs/dbraw/zinc/41/84/73/574418473.db2.gz LJRUHLUCBWHPHN-RITPCOANSA-N 0 0 218.253 -0.248 1 0 endogenous,in-vitro BBAFRN CC(C)[C@H]([NH3+])C(=O)NC(C(=O)[O-])[C@H](C)O ZINC000100388880 571811883 /nfs/dbraw/zinc/81/18/83/571811883.db2.gz LJRUHLUCBWHPHN-WDSKDSINSA-N 0 0 218.253 -0.248 1 0 endogenous,in-vitro BBAFRN Cc1cn([C@@H]2O[C@H](CO)CC2=O)c(=O)[nH]c1=O ZINC000100597224 179560257 /nfs/dbraw/zinc/56/02/57/179560257.db2.gz CYHFULZNXBBBPV-IMTBSYHQSA-N 0 0 240.215 -0.823 1 0 BBAFRN NC1=NC(=O)[C@@H]2NC=C(Cc3ccccc3)[C@H]2N1 ZINC000100752884 181337609 /nfs/dbraw/zinc/33/76/09/181337609.db2.gz KOYYLBYJCJEJKF-GHMZBOCLSA-N 0 0 242.282 -0.102 1 0 BBAFRN NC1=NC(=O)[C@H]2NC=C(Cc3ccccc3)[C@H]2N1 ZINC000100752889 181337653 /nfs/dbraw/zinc/33/76/53/181337653.db2.gz KOYYLBYJCJEJKF-MNOVXSKESA-N 0 0 242.282 -0.102 1 0 BBAFRN NC1=NC(=O)[C@@H]2NC=C(Cc3ccccc3)[C@@H]2N1 ZINC000100752893 181338403 /nfs/dbraw/zinc/33/84/03/181338403.db2.gz KOYYLBYJCJEJKF-WDEREUQCSA-N 0 0 242.282 -0.102 1 0 BBAFRN NC1=NC(=O)[C@H]2NC=C(Cc3ccccc3)[C@@H]2N1 ZINC000100752897 181337960 /nfs/dbraw/zinc/33/79/60/181337960.db2.gz KOYYLBYJCJEJKF-QWRGUYRKSA-N 0 0 242.282 -0.102 1 0 BBAFRN NC1=NC(=O)[C@@H]2NC=C(Cc3ccsc3)[C@H]2N1 ZINC000100752929 181338115 /nfs/dbraw/zinc/33/81/15/181338115.db2.gz NYWACLHMKOAZOP-RKDXNWHRSA-N 0 0 248.311 -0.041 1 0 BBAFRN NC1=NC(=O)[C@H]2NC=C(Cc3ccsc3)[C@H]2N1 ZINC000100752935 181338284 /nfs/dbraw/zinc/33/82/84/181338284.db2.gz NYWACLHMKOAZOP-BDAKNGLRSA-N 0 0 248.311 -0.041 1 0 BBAFRN NC1=NC(=O)[C@@H]2NC=C(Cc3ccsc3)[C@@H]2N1 ZINC000100752940 181338218 /nfs/dbraw/zinc/33/82/18/181338218.db2.gz NYWACLHMKOAZOP-DTWKUNHWSA-N 0 0 248.311 -0.041 1 0 BBAFRN NC1=NC(=O)[C@H]2NC=C(Cc3ccsc3)[C@@H]2N1 ZINC000100752943 181338520 /nfs/dbraw/zinc/33/85/20/181338520.db2.gz NYWACLHMKOAZOP-IUCAKERBSA-N 0 0 248.311 -0.041 1 0 BBAFRN CC1[C@H](O)CC([C@@](C)(O)CO)C[C@H]1O ZINC000100782912 571838510 /nfs/dbraw/zinc/83/85/10/571838510.db2.gz NKYSPMJOKCOMFJ-SPGGCIFMSA-N 0 0 204.266 -0.502 1 0 endogenous,in-man BBAFRN CCN(CC)c1ccc2c(c1)[n+]([O-])nc(N)[n+]2[O-] ZINC000100805696 169805193 /nfs/dbraw/zinc/80/51/93/169805193.db2.gz MJWVHIVNSBGCBH-UHFFFAOYSA-N 0 0 249.274 -0.070 1 0 BBAFRN CN1CCc2c([n+]([O-])c3ccccc3[n+]2[O-])C1=O ZINC000100988886 173167720 /nfs/dbraw/zinc/16/77/20/173167720.db2.gz GHUKFPMNUNZKKJ-UHFFFAOYSA-N 0 0 245.238 -0.265 1 0 BBAFRN CCN(CC)c1ccc2c(c1)[n+]([O-])c(N)n[n+]2[O-] ZINC000101225035 169804880 /nfs/dbraw/zinc/80/48/80/169804880.db2.gz KSWVGYNMWRRFFF-UHFFFAOYSA-N 0 0 249.274 -0.070 1 0 BBAFRN CCN(CC)c1cccc2c1[n+]([O-])c(N)n[n+]2[O-] ZINC000101228879 169804703 /nfs/dbraw/zinc/80/47/03/169804703.db2.gz KZHDFWFTTHOHBN-UHFFFAOYSA-N 0 0 249.274 -0.070 1 0 BBAFRN COc1cccc2c1[n+]([O-])nc(N)[n+]2[O-] ZINC000101228992 175305572 /nfs/dbraw/zinc/30/55/72/175305572.db2.gz UJLPMYWPORFXGV-UHFFFAOYSA-N 0 0 208.177 -0.908 1 0 BBAFRN CCN1Cc2cc3c(cc2C1)[n+]([O-])c(N)n[n+]3[O-] ZINC000102173479 170040891 /nfs/dbraw/zinc/04/08/91/170040891.db2.gz FWDYSVTUYTXWDR-UHFFFAOYSA-N 0 0 247.258 -0.581 1 0 BBAFRN CC(C)n1c(=S)[nH]c2c1c(=O)[nH]c(=O)n2C ZINC000102903132 188150594 /nfs/dbraw/zinc/15/05/94/188150594.db2.gz GPPWUFQLDWDLNF-YFKPBYRVSA-N 0 0 240.288 -0.056 1 0 BBAFRN O[C@@H]1CN(OCc2ccccc2)C[C@H](O)[C@@H]1O ZINC000102945275 183244290 /nfs/dbraw/zinc/24/42/90/183244290.db2.gz RZVUXZBOYSQAPJ-ZSBIGDGJSA-N 0 0 239.271 -0.484 1 0 BBAFRN CCNC(=O)c1cn(C)nc1OS(C)(=O)=O ZINC000103172232 170104592 /nfs/dbraw/zinc/10/45/92/170104592.db2.gz JWXQCVGKKKHVNR-UHFFFAOYSA-N 0 0 247.276 -0.492 1 0 BBAFRN CNC(=O)c1cn(C)nc1OS(C)(=O)=O ZINC000103172234 173313162 /nfs/dbraw/zinc/31/31/62/173313162.db2.gz QDDYZUUDCQPTSB-UHFFFAOYSA-N 0 0 233.249 -0.882 1 0 BBAFRN COC(=O)C1=C[C@@H](O)[C@@H]2OC(=O)[C@@H](C)O[C@H]2C1 ZINC000103218320 173518331 /nfs/dbraw/zinc/51/83/31/173518331.db2.gz YRHWCZIEBATYGC-ZLNHGNLKSA-N 0 0 242.227 -0.451 1 0 BBAFRN C[C@@H]1C=C[C@H](O)[C@H]2O[C@@]3(C)OC(=O)[C@]21[C@H]3O ZINC000103231181 187291181 /nfs/dbraw/zinc/29/11/81/187291181.db2.gz ZMFMHHDPSXFPHY-FBJXANEASA-N 0 0 226.228 -0.428 1 0 BBAFRN C[C@@H]1C=C[C@H](O)[C@H]2O[C@@]3(C)OC(=O)[C@]21[C@@H]3O ZINC000103231787 187291163 /nfs/dbraw/zinc/29/11/63/187291163.db2.gz ZMFMHHDPSXFPHY-IKKULVOHSA-N 0 0 226.228 -0.428 1 0 BBAFRN C[C@@H]1CC[C@H](O)[C@H]2O[C@@]3(C)OC(=O)[C@]21[C@H]3O ZINC000103231790 176234923 /nfs/dbraw/zinc/23/49/23/176234923.db2.gz JKNGNOXDYOQYER-FBJXANEASA-N 0 0 228.244 -0.204 1 0 BBAFRN C[C@@H](O)[C@@H](O)[C@]12C(=O)O[C@H](C=C[C@@H]1C)[C@H]2O ZINC000103231792 187291830 /nfs/dbraw/zinc/29/18/30/187291830.db2.gz WEOBCXUZBISNCZ-YRMXFSIDSA-N 0 0 228.244 -0.793 1 0 BBAFRN Cn1cc(CN2CCNC2=C[N+](=O)[O-])cn1 ZINC000103284138 180644503 /nfs/dbraw/zinc/64/45/03/180644503.db2.gz LHAUOPZSWKIXSW-VQHVLOKHSA-N 0 0 223.236 -0.099 1 0 BBAFRN CC1(C)OC(=O)C2=C[C@@H](O1)[C@H](O)[C@@H](O)C2 ZINC000103552777 560051702 /nfs/dbraw/zinc/05/17/02/560051702.db2.gz DILCOMJPPOYBCQ-XLPZGREQSA-N 0 0 214.217 -0.284 1 0 biogenic,in-vitro BBAFRN COc1cccc2c1[n+]([O-])c(N)n[n+]2[O-] ZINC000150569478 175305837 /nfs/dbraw/zinc/30/58/37/175305837.db2.gz LAHCCESCHAHOSF-UHFFFAOYSA-N 0 0 208.177 -0.908 1 0 BBAFRN O=C1NNC(=O)[C@H]2[C@H]1[C@H]1C=C[C@@H]2[C@H]2C[C@H]21 ZINC000169295283 182817374 /nfs/dbraw/zinc/81/73/74/182817374.db2.gz FMWQXYFQESBBCT-LTUMISQWSA-N 0 0 204.229 -0.168 1 0 BBAFRN CNC(=O)Nc1ncnc2c1ncn2C(=O)NC ZINC000169317183 173293323 /nfs/dbraw/zinc/29/33/23/173293323.db2.gz DEOJNJONTAZKBG-UHFFFAOYSA-N 0 0 249.234 -0.235 1 0 BBAFRN C[C@H]1O[C@@H]2[C@@H](Oc3nc(=O)c(F)cn32)[C@@H]1O ZINC000169321426 177409577 /nfs/dbraw/zinc/40/95/77/177409577.db2.gz YDVLANLIUFNBHT-YQHTUYAKSA-N 0 0 228.179 -0.578 1 0 BBAFRN OCC[C@@]1(CO)CC[C@H](CO)C[C@@H]1O ZINC000169336089 183094947 /nfs/dbraw/zinc/09/49/47/183094947.db2.gz GTYDEUZIKIEUMD-LPEHRKFASA-N 0 0 204.266 -0.499 1 0 BBAFRN O[C@@H]1C[C@@H](O)[C@@H](O)[C@@H]2OC3(CCCCC3)O[C@@H]21 ZINC000169339914 183211611 /nfs/dbraw/zinc/21/16/11/183211611.db2.gz AIQAGOSNRMLVJK-ILAIQSSSSA-N 0 0 244.287 -0.083 1 0 BBAFRN O[C@@H]1C[C@H](O)[C@H]2OC3(CCCCC3)O[C@H]2[C@@H]1O ZINC000169339918 183248294 /nfs/dbraw/zinc/24/82/94/183248294.db2.gz AIQAGOSNRMLVJK-QGKZMRNZSA-N 0 0 244.287 -0.083 1 0 BBAFRN O[C@@H]1C[C@H](O)[C@@H](O)[C@@H]2OC3(CCCCC3)O[C@@H]21 ZINC000169339919 183247496 /nfs/dbraw/zinc/24/74/96/183247496.db2.gz AIQAGOSNRMLVJK-LXUNUROVSA-N 0 0 244.287 -0.083 1 0 BBAFRN O[C@H]1[C@@H]2OC3(CCCCC3)O[C@@H]2[C@@H](O)C[C@@H]1O ZINC000169339921 183248641 /nfs/dbraw/zinc/24/86/41/183248641.db2.gz AIQAGOSNRMLVJK-DAWVFNFOSA-N 0 0 244.287 -0.083 1 0 BBAFRN O[C@H]1[C@@H](O)C[C@H]2[C@@H]1CCC21OCCO1 ZINC000169352491 183248934 /nfs/dbraw/zinc/24/89/34/183248934.db2.gz SHRSBLICNIQVFA-XSPKLOCKSA-N 0 0 200.234 -0.119 1 0 BBAFRN CCOC(=O)[C@H]1C(=O)NC(=N)N[C@@H]1C(C)C ZINC000169353552 170279096 /nfs/dbraw/zinc/27/90/96/170279096.db2.gz OHDOBRVOYMCXBM-RNFRBKRXSA-N 0 0 227.264 -0.365 1 0 BBAFRN CCOC(=O)[C@@H]1C(=O)NC(=N)N[C@H]1C(C)C ZINC000169353553 170257552 /nfs/dbraw/zinc/25/75/52/170257552.db2.gz OHDOBRVOYMCXBM-BQBZGAKWSA-N 0 0 227.264 -0.365 1 0 BBAFRN CCOC(=O)[C@H]1C(=O)NC(=N)N[C@H]1C(C)C ZINC000169353554 170279158 /nfs/dbraw/zinc/27/91/58/170279158.db2.gz OHDOBRVOYMCXBM-RQJHMYQMSA-N 0 0 227.264 -0.365 1 0 BBAFRN CSc1cnc(=O)n([C@H]2C[C@@H](O)[C@@H](O)O2)c1 ZINC000169365320 175585511 /nfs/dbraw/zinc/58/55/11/175585511.db2.gz SYNUJBXAZLTOSR-PRJMDXOYSA-N 0 0 244.272 -0.437 1 0 BBAFRN C[C@@H]1C[C@@H](n2cnc3c2ncnc3N)[C@@H](O)[C@@H]1O ZINC000169366680 176383882 /nfs/dbraw/zinc/38/38/82/176383882.db2.gz WWXGAYAYPQEAGA-SQEXRHODSA-N 0 0 249.274 -0.289 1 0 BBAFRN C[C@H]1C[C@@H](n2cnc3c2ncnc3N)[C@@H](O)[C@@H]1O ZINC000169366681 177339222 /nfs/dbraw/zinc/33/92/22/177339222.db2.gz WWXGAYAYPQEAGA-HIORRCEOSA-N 0 0 249.274 -0.289 1 0 BBAFRN C[C@H]1C[C@H](n2cnc3c2ncnc3N)[C@@H](O)[C@@H]1O ZINC000169366685 177375853 /nfs/dbraw/zinc/37/58/53/177375853.db2.gz WWXGAYAYPQEAGA-HMJBSVBGSA-N 0 0 249.274 -0.289 1 0 BBAFRN C[C@](O)(CO)[C@H]1CC[C@](C)(O)[C@H](O)C1 ZINC000256081489 574422145 /nfs/dbraw/zinc/42/21/45/574422145.db2.gz QEFNQQRVZDFDIJ-JXUBOQSCSA-N 0 0 204.266 -0.358 1 0 endogenous,in-man BBAFRN C[C@@](O)(CO)[C@H]1CC[C@](C)(O)[C@H](O)C1 ZINC000256081490 574422144 /nfs/dbraw/zinc/42/21/44/574422144.db2.gz QEFNQQRVZDFDIJ-QCLAVDOMSA-N 0 0 204.266 -0.358 1 0 endogenous,in-man BBAFRN C[C@](O)(CO)[C@H]1CC[C@](C)(O)[C@@H](O)C1 ZINC000256081491 574422143 /nfs/dbraw/zinc/42/21/43/574422143.db2.gz QEFNQQRVZDFDIJ-XKNYDFJKSA-N 0 0 204.266 -0.358 1 0 endogenous,in-man BBAFRN CC1(C)O[C@H]2O[C@@H]3[C@@H](OC(=O)[C@H]3O)[C@H]2O1 ZINC000016942599 384472865 /nfs/dbraw/zinc/47/28/65/384472865.db2.gz BDBGJSXZKMTMGP-XLIHNKEPSA-N 0 0 216.189 -0.851 2 0 BBAFRN CCOC(=O)[C@@H](N)CC1=c2ccccc2=NC1 ZINC000063067742 170252642 /nfs/dbraw/zinc/25/26/42/170252642.db2.gz NLCJQIHMGFWMKA-NSHDSACASA-N 0 0 232.283 -0.249 2 0 BBAFRN CN(C)C(=O)CC1=c2ccccc2=NC1 ZINC000063205452 172355445 /nfs/dbraw/zinc/35/54/45/172355445.db2.gz VSUPNEXJHYBSOP-UHFFFAOYSA-N 0 0 202.257 -0.051 2 0 BBAFRN COCCOCCOCCN1C(=O)C=CC1=O ZINC000072481957 174359709 /nfs/dbraw/zinc/35/97/09/174359709.db2.gz WQUWKZJWBCOHQH-UHFFFAOYSA-N 0 0 243.259 -0.409 2 0 BBAFRN CCO/C=C(\[C@@H](N)O)S(=O)(=O)C(C)C ZINC000086862972 170179630 /nfs/dbraw/zinc/17/96/30/170179630.db2.gz SQIYYPYGSXCABQ-IVGLGHLBSA-N 0 0 223.294 -0.035 2 0 BBAFRN CCO/C=C(\[C@H](N)O)S(=O)(=O)C(C)C ZINC000086862973 170179599 /nfs/dbraw/zinc/17/95/99/170179599.db2.gz SQIYYPYGSXCABQ-WVXIBAHESA-N 0 0 223.294 -0.035 2 0 BBAFRN [NH3+][C@@H](CCC1=c2ccccc2=NC1)C(=O)[O-] ZINC000086864396 385055797 /nfs/dbraw/zinc/05/57/97/385055797.db2.gz PEJLMQRRMOMYQH-JTQLQIEISA-N 0 0 218.256 -0.337 2 0 BBAFRN [NH3+][C@H](CCC1=c2ccccc2=NC1)C(=O)[O-] ZINC000086864397 385055691 /nfs/dbraw/zinc/05/56/91/385055691.db2.gz PEJLMQRRMOMYQH-SNVBAGLBSA-N 0 0 218.256 -0.337 2 0 BBAFRN CC(=O)C/C=C(/CC(C)=O)C(N)(O)O ZINC000086864419 385056713 /nfs/dbraw/zinc/05/67/13/385056713.db2.gz PRAZKGKLZANOOY-YWEYNIOJSA-N 0 0 201.222 -0.532 2 0 BBAFRN CC(O)(O)N(c1ccccc1)C(C)(O)O ZINC000086865102 385057400 /nfs/dbraw/zinc/05/74/00/385057400.db2.gz HGRVDYGDARFDKR-UHFFFAOYSA-N 0 0 213.233 -0.190 2 0 BBAFRN O=[N+]([O-])C1=c2ncc(Br)cc2=NC1 ZINC000095079402 368337590 /nfs/dbraw/zinc/33/75/90/368337590.db2.gz ZWNIUACHQFWGQM-UHFFFAOYSA-N 0 0 242.032 -0.138 2 0 BBAFRN O=C([O-])[C@@H]1CC2=c3ccccc3=N[C@@H]2C[NH2+]1 ZINC000095080146 344333010 /nfs/dbraw/zinc/33/30/10/344333010.db2.gz BAZCPGAVAUGEOA-WDEREUQCSA-N 0 0 216.240 -0.714 2 0 BBAFRN O=C([O-])[C@@H]1CC2=c3ccccc3=N[C@H]2C[NH2+]1 ZINC000095080147 347259549 /nfs/dbraw/zinc/25/95/49/347259549.db2.gz BAZCPGAVAUGEOA-QWRGUYRKSA-N 0 0 216.240 -0.714 2 0 BBAFRN O=C([O-])[C@H]1CC2=c3ccccc3=N[C@@H]2C[NH2+]1 ZINC000095080148 347259187 /nfs/dbraw/zinc/25/91/87/347259187.db2.gz BAZCPGAVAUGEOA-GHMZBOCLSA-N 0 0 216.240 -0.714 2 0 BBAFRN O=C([O-])[C@H]1CC2=c3ccccc3=N[C@H]2C[NH2+]1 ZINC000095080149 347259296 /nfs/dbraw/zinc/25/92/96/347259296.db2.gz BAZCPGAVAUGEOA-MNOVXSKESA-N 0 0 216.240 -0.714 2 0 BBAFRN C[NH2+]C1=CC[C@@](O)(OS(=O)(=O)[O-])C=C1 ZINC000100503700 173322287 /nfs/dbraw/zinc/32/22/87/173322287.db2.gz ROMZOYMDNYLQFH-ZETCQYMHSA-N 0 0 221.234 -0.442 2 0 BBAFRN C[NH2+]C1=CC[C@](O)(OS(=O)(=O)[O-])C=C1 ZINC000100503703 173322223 /nfs/dbraw/zinc/32/22/23/173322223.db2.gz ROMZOYMDNYLQFH-SSDOTTSWSA-N 0 0 221.234 -0.442 2 0 BBAFRN CN(C)CC(N(C)C)(N(C)C)N(C)C ZINC000143196634 345893684 /nfs/dbraw/zinc/89/36/84/345893684.db2.gz AZHLOUTUULYQSA-UHFFFAOYSA-N 0 0 202.346 -0.113 2 0 BBAFRN CC(O)(O)N(Cc1ccccc1)C(C)(O)O ZINC000201497915 368353714 /nfs/dbraw/zinc/35/37/14/368353714.db2.gz FEUFMBUVAVSCFU-UHFFFAOYSA-N 0 0 227.260 -0.195 2 0 BBAFRN Nc1nc(=O)cc(N2CCC([NH3+])CC2)[nH]1 ZINC000205432183 388583726 /nfs/dbraw/zinc/58/37/26/388583726.db2.gz BIXBCLNKRLXIHV-UHFFFAOYSA-N 0 0 209.253 -0.947 2 0 BBAFRN O=C1C=c2c(nccc2Br)=N1 ZINC000205437118 347444636 /nfs/dbraw/zinc/44/46/36/347444636.db2.gz ZANISLFBSYALRF-UHFFFAOYSA-N 0 0 211.018 -0.216 2 0 BBAFRN CC(C)([NH3+])C[C@@](C)(O)OC(=O)C(=O)[O-] ZINC000205450348 348519798 /nfs/dbraw/zinc/51/97/98/348519798.db2.gz NVKCIMAIBMHXOH-QMMMGPOBSA-N 0 0 205.210 -0.550 2 0 BBAFRN CC(C)([NH3+])C[C@](C)(O)OC(=O)C(=O)[O-] ZINC000205450360 347445082 /nfs/dbraw/zinc/44/50/82/347445082.db2.gz NVKCIMAIBMHXOH-MRVPVSSYSA-N 0 0 205.210 -0.550 2 0 BBAFRN COC(=O)C(O)(O)CNC(=O)c1ccccc1 ZINC000205451381 348520007 /nfs/dbraw/zinc/52/00/07/348520007.db2.gz RZEPVDGNFFFGDE-UHFFFAOYSA-N 0 0 239.227 -0.730 2 0 BBAFRN COC[C@@H]1O[C@@H](O)[C@H](OC)[C@@H](OC)[C@@H]1OC ZINC000205454649 491096725 /nfs/dbraw/zinc/09/67/25/491096725.db2.gz AQWPITGEZPPXTJ-SQXHDICFSA-N 0 0 236.264 -0.605 2 0 BBAFRN COc1cc2c(F)cc(F)cc2[nH]c1=O ZINC000205461801 491096765 /nfs/dbraw/zinc/09/67/65/491096765.db2.gz OVDZHFKFAPBCHW-SECBINFHSA-N 0 0 211.167 -0.080 2 0 BBAFRN COc1cc2c(F)cc(F)cc2[nH]c1=O ZINC000205461815 348524165 /nfs/dbraw/zinc/52/41/65/348524165.db2.gz OVDZHFKFAPBCHW-VIFPVBQESA-N 0 0 211.167 -0.080 2 0 BBAFRN Cn1c(N)nc2c1ccc1[nH]c(=O)ccc21 ZINC000205471496 398273556 /nfs/dbraw/zinc/27/35/56/398273556.db2.gz GYYCSQXTUQFBFA-UHFFFAOYSA-N 0 0 214.228 -0.514 2 0 BBAFRN O=NC1=CC2=c3ccccc3=N[C@H]2NC1=O ZINC000306121011 385989927 /nfs/dbraw/zinc/98/99/27/385989927.db2.gz BALGWLPHBHOLLZ-JTQLQIEISA-N 0 0 213.196 -0.423 2 0 BBAFRN O=NC1=CC2=c3ccccc3=N[C@@H]2NC1=O ZINC000306121012 385990219 /nfs/dbraw/zinc/99/02/19/385990219.db2.gz BALGWLPHBHOLLZ-SNVBAGLBSA-N 0 0 213.196 -0.423 2 0 BBAFRN O=c1[nH]cnc2c1=C(Br)CN=2 ZINC000306121013 183309293 /nfs/dbraw/zinc/30/92/93/183309293.db2.gz BBLBYDURECUWKS-UHFFFAOYSA-N 0 0 214.022 -0.682 2 0 BBAFRN CCOC(=O)[C@H]1CN2C(N)=CC=C[C@H]2N1 ZINC000306121109 170282386 /nfs/dbraw/zinc/28/23/86/170282386.db2.gz CASQBHSHUSXKLP-APPZFPTMSA-N 0 0 209.249 -0.481 2 0 BBAFRN CCOC(=O)[C@@H]1CN2C(N)=CC=C[C@H]2N1 ZINC000306121110 170259361 /nfs/dbraw/zinc/25/93/61/170259361.db2.gz CASQBHSHUSXKLP-CBAPKCEASA-N 0 0 209.249 -0.481 2 0 BBAFRN CCOC(=O)[C@@H]1CN2C(N)=CC=C[C@@H]2N1 ZINC000306121111 170259500 /nfs/dbraw/zinc/25/95/00/170259500.db2.gz CASQBHSHUSXKLP-IONNQARKSA-N 0 0 209.249 -0.481 2 0 BBAFRN CCOC(=O)[C@H]1CN2C(N)=CC=C[C@@H]2N1 ZINC000306121112 170282257 /nfs/dbraw/zinc/28/22/57/170282257.db2.gz CASQBHSHUSXKLP-VXNVDRBHSA-N 0 0 209.249 -0.481 2 0 BBAFRN Cc1cc(=O)n2c(=O)c3nc[nH]c3nc2[nH]1 ZINC000306121150 178200827 /nfs/dbraw/zinc/20/08/27/178200827.db2.gz CKGXJPGZBPOEAR-UHFFFAOYSA-N 0 0 217.188 -0.020 2 0 BBAFRN O=C(C1=c2cccnc2=NC1)C(F)(F)F ZINC000306122482 487870994 /nfs/dbraw/zinc/87/09/94/487870994.db2.gz VGVHKAXCMIELEN-UHFFFAOYSA-N 0 0 214.146 -0.003 2 0 BBAFRN CCOC(=O)C1=c2ccccc2=N[C@@H]1N ZINC000306122757 170191959 /nfs/dbraw/zinc/19/19/59/170191959.db2.gz YPJMQRLRDQYWEP-JTQLQIEISA-N 0 0 204.229 -0.682 2 0 BBAFRN CCOC(=O)C1=c2ccccc2=N[C@H]1N ZINC000306122758 170192165 /nfs/dbraw/zinc/19/21/65/170192165.db2.gz YPJMQRLRDQYWEP-SNVBAGLBSA-N 0 0 204.229 -0.682 2 0 BBAFRN CCn1c(=O)cc(N2CCOCC2)[nH]c1=O ZINC000002961183 132315246 /nfs/dbraw/zinc/31/52/46/132315246.db2.gz MEDIZKPPNGJXKH-UHFFFAOYSA-N 0 0 225.248 -0.607 3 0 BBAFRN CCCc1nc2c(=O)n(C)c(=O)nc-2n(C)n1 ZINC000004512024 169592862 /nfs/dbraw/zinc/59/28/62/169592862.db2.gz LKBYYUZEKINDPS-UHFFFAOYSA-N 0 0 235.247 -0.674 3 0 BBAFRN CNC(=O)CSc1nnnn1CCCOC ZINC000004883405 173280202 /nfs/dbraw/zinc/28/02/02/173280202.db2.gz FAUIYADDMLEXSS-UHFFFAOYSA-N 0 0 245.308 -0.452 3 0 BBAFRN C[C@@H]1CC[C@]2(O1)O[C@H](CCO)C[C@@H](O)[C@@H]2O ZINC000008801891 176238248 /nfs/dbraw/zinc/23/82/48/176238248.db2.gz QFIGEICYFVBHEQ-APLZJWDSSA-N 0 0 232.276 -0.225 3 0 BBAFRN C[C@@H]1CC[C@@]2(O1)O[C@@H](CCO)C[C@H](O)[C@H]2O ZINC000008801894 176238689 /nfs/dbraw/zinc/23/86/89/176238689.db2.gz QFIGEICYFVBHEQ-ZKKRXERASA-N 0 0 232.276 -0.225 3 0 BBAFRN OCC[C@H]1C[C@H](O)[C@@H](O)[C@@]2(CCCCO2)O1 ZINC000008801895 183098286 /nfs/dbraw/zinc/09/82/86/183098286.db2.gz JGQGCDRSYLUANL-UKKRHICBSA-N 0 0 232.276 -0.224 3 0 BBAFRN OCC[C@@H]1C[C@@H](O)[C@H](O)[C@]2(CCCCO2)O1 ZINC000008801896 183095834 /nfs/dbraw/zinc/09/58/34/183095834.db2.gz JGQGCDRSYLUANL-ZNSHCXBVSA-N 0 0 232.276 -0.224 3 0 BBAFRN COC(=O)/C=C/C[C@H](C)OS(N)(=O)=O ZINC000012471151 173496415 /nfs/dbraw/zinc/49/64/15/173496415.db2.gz PKKILKDDSXWIEY-QVQDZQDPSA-N 0 0 223.250 -0.286 3 0 BBAFRN OCC[C@H]1C[C@@H](O)[C@H](O)[C@@]2(CCCCO2)O1 ZINC000012726041 183098739 /nfs/dbraw/zinc/09/87/39/183098739.db2.gz JGQGCDRSYLUANL-ZRUFSTJUSA-N 0 0 232.276 -0.224 3 0 BBAFRN OCC[C@@H]1C[C@H](O)[C@@H](O)[C@@]2(CCCO2)O1 ZINC000012726043 183094294 /nfs/dbraw/zinc/09/42/94/183094294.db2.gz RYIXOZJNEIBLAM-UTINFBMNSA-N 0 0 218.249 -0.614 3 0 BBAFRN OCC[C@H]1C[C@@H](O)[C@H](O)[C@]2(CCCO2)O1 ZINC000012726045 183098067 /nfs/dbraw/zinc/09/80/67/183098067.db2.gz RYIXOZJNEIBLAM-JXUBOQSCSA-N 0 0 218.249 -0.614 3 0 BBAFRN OCC[C@@H]1C[C@@H](O)[C@H](O)[C@@]2(CCCCO2)O1 ZINC000013110986 183094209 /nfs/dbraw/zinc/09/42/09/183094209.db2.gz JGQGCDRSYLUANL-CHWFTXMASA-N 0 0 232.276 -0.224 3 0 BBAFRN C[C@@H]1CC[C@@]2(O1)O[C@H](CCO)C[C@@H](O)[C@@H]2O ZINC000013110989 176218583 /nfs/dbraw/zinc/21/85/83/176218583.db2.gz QFIGEICYFVBHEQ-MVCUBJFGSA-N 0 0 232.276 -0.225 3 0 BBAFRN C[C@H]1CC[C@@]2(O1)O[C@@H](CCO)C[C@H](O)[C@H]2O ZINC000013110990 177196798 /nfs/dbraw/zinc/19/67/98/177196798.db2.gz QFIGEICYFVBHEQ-LADJIXMOSA-N 0 0 232.276 -0.225 3 0 BBAFRN CCCCN1C(=O)C(=O)NC[C@@H]1[C@@H](C)O ZINC000013662193 168825199 /nfs/dbraw/zinc/82/51/99/168825199.db2.gz SLGLLPBCNOQWEF-HTQZYQBOSA-N 0 0 214.265 -0.506 3 0 BBAFRN C[C@H](O)[C@H]1CNC(=O)C(=O)N1CC(C)(C)C ZINC000013662199 177016005 /nfs/dbraw/zinc/01/60/05/177016005.db2.gz YFWTXUHMHPVZIG-JGVFFNPUSA-N 0 0 228.292 -0.260 3 0 BBAFRN C[C@H]1CC[C@]2(O1)O[C@H](CCO)C[C@@H](O)[C@@H]2O ZINC000013879057 177208317 /nfs/dbraw/zinc/20/83/17/177208317.db2.gz QFIGEICYFVBHEQ-GEVSDDDWSA-N 0 0 232.276 -0.225 3 0 BBAFRN C[C@@H]1CC[C@]2(O1)O[C@H](CCO)C[C@H](O)[C@H]2O ZINC000013879058 176238821 /nfs/dbraw/zinc/23/88/21/176238821.db2.gz QFIGEICYFVBHEQ-NZFPMDFQSA-N 0 0 232.276 -0.225 3 0 BBAFRN C[C@@H]1CC[C@@]2(O1)O[C@@H](CCO)C[C@@H](O)[C@@H]2O ZINC000013879066 176238722 /nfs/dbraw/zinc/23/87/22/176238722.db2.gz QFIGEICYFVBHEQ-NZHYYXIDSA-N 0 0 232.276 -0.225 3 0 BBAFRN C[C@H]1CC[C@]2(O1)O[C@@H](CCO)C[C@@H](O)[C@@H]2O ZINC000013879075 177208505 /nfs/dbraw/zinc/20/85/05/177208505.db2.gz QFIGEICYFVBHEQ-HHKYUTTNSA-N 0 0 232.276 -0.225 3 0 BBAFRN OCC[C@H]1C[C@@H](O)[C@H](O)[C@]2(CCCCO2)O1 ZINC000013879092 183098912 /nfs/dbraw/zinc/09/89/12/183098912.db2.gz JGQGCDRSYLUANL-VLEAKVRGSA-N 0 0 232.276 -0.224 3 0 BBAFRN C[C@H]1CC[C@@]2(O1)O[C@H](CCO)C[C@@H](O)[C@@H]2O ZINC000013879093 177196599 /nfs/dbraw/zinc/19/65/99/177196599.db2.gz QFIGEICYFVBHEQ-UNQZSWDGSA-N 0 0 232.276 -0.225 3 0 BBAFRN C[C@H]1CC[C@@]2(O1)O[C@H](CCO)C[C@H](O)[C@H]2O ZINC000015962550 177196423 /nfs/dbraw/zinc/19/64/23/177196423.db2.gz QFIGEICYFVBHEQ-OGBGREFGSA-N 0 0 232.276 -0.225 3 0 BBAFRN OCC[C@H]1C[C@@H](O)[C@H](O)[C@@]2(CCCO2)O1 ZINC000015962551 183098444 /nfs/dbraw/zinc/09/84/44/183098444.db2.gz RYIXOZJNEIBLAM-QCLAVDOMSA-N 0 0 218.249 -0.614 3 0 BBAFRN OCC[C@H]1C[C@H](O)[C@@H](O)[C@]2(CCCO2)O1 ZINC000015962553 183099323 /nfs/dbraw/zinc/09/93/23/183099323.db2.gz RYIXOZJNEIBLAM-QEYWKRMJSA-N 0 0 218.249 -0.614 3 0 BBAFRN C[C@@H]1CC[C@]2(O1)O[C@@H](CCO)C[C@@H](O)[C@@H]2O ZINC000015962558 176218843 /nfs/dbraw/zinc/21/88/43/176218843.db2.gz QFIGEICYFVBHEQ-XXFSISAASA-N 0 0 232.276 -0.225 3 0 BBAFRN C[C@H]1CC[C@]2(O1)O[C@H](CCO)C[C@H](O)[C@H]2O ZINC000015962560 177208719 /nfs/dbraw/zinc/20/87/19/177208719.db2.gz QFIGEICYFVBHEQ-HWUMTFDVSA-N 0 0 232.276 -0.225 3 0 BBAFRN OCC[C@@H]1C[C@@H](O)[C@H](O)[C@]2(CCCO2)O1 ZINC000015962565 183094885 /nfs/dbraw/zinc/09/48/85/183094885.db2.gz RYIXOZJNEIBLAM-IMSYWVGJSA-N 0 0 218.249 -0.614 3 0 BBAFRN C[C@@H]1CC[C@]2(O1)O[C@@H](CCO)C[C@H](O)[C@H]2O ZINC000015962566 176218793 /nfs/dbraw/zinc/21/87/93/176218793.db2.gz QFIGEICYFVBHEQ-KJPMQGKISA-N 0 0 232.276 -0.225 3 0 BBAFRN OCC[C@@H]1C[C@@H](O)[C@H](O)[C@@]2(CCCO2)O1 ZINC000015962567 183094663 /nfs/dbraw/zinc/09/46/63/183094663.db2.gz RYIXOZJNEIBLAM-DOLQZWNJSA-N 0 0 218.249 -0.614 3 0 BBAFRN C[C@H]1CC[C@@]2(O1)O[C@@H](CCO)C[C@@H](O)[C@@H]2O ZINC000015962570 177196428 /nfs/dbraw/zinc/19/64/28/177196428.db2.gz QFIGEICYFVBHEQ-QUARPLMYSA-N 0 0 232.276 -0.225 3 0 BBAFRN OCC[C@H]1C[C@H](O)[C@@H](O)[C@]2(CCCCO2)O1 ZINC000015962572 183098646 /nfs/dbraw/zinc/09/86/46/183098646.db2.gz JGQGCDRSYLUANL-MMWGEVLESA-N 0 0 232.276 -0.224 3 0 BBAFRN C[C@@H]1CC[C@@]2(O1)O[C@H](CCO)C[C@H](O)[C@H]2O ZINC000015962575 176218841 /nfs/dbraw/zinc/21/88/41/176218841.db2.gz QFIGEICYFVBHEQ-KAMPLNKDSA-N 0 0 232.276 -0.225 3 0 BBAFRN OCC[C@@H]1C[C@H](O)[C@@H](O)[C@@]2(CCCCO2)O1 ZINC000015962578 183095274 /nfs/dbraw/zinc/09/52/74/183095274.db2.gz JGQGCDRSYLUANL-LMLFDSFASA-N 0 0 232.276 -0.224 3 0 BBAFRN OCC[C@@H]1C[C@H](O)[C@@H](O)[C@]2(CCCO2)O1 ZINC000015962580 183094638 /nfs/dbraw/zinc/09/46/38/183094638.db2.gz RYIXOZJNEIBLAM-RGOKHQFPSA-N 0 0 218.249 -0.614 3 0 BBAFRN COC(=O)C1=CO[C@@H](O)[C@H]2C(CO)=CC[C@@H]12 ZINC000036389501 173518036 /nfs/dbraw/zinc/51/80/36/173518036.db2.gz AZKVWQKMDGGDSV-OVYXKVPISA-N 0 0 226.228 -0.053 3 0 biogenic,in-vitro BBAFRN CCOC(=O)[C@@H]1CSCCS(=O)(=O)N1 ZINC000061931153 170259761 /nfs/dbraw/zinc/25/97/61/170259761.db2.gz KRTVQKROIYSURY-LURJTMIESA-N 0 0 239.318 -0.416 3 0 BBAFRN OC[C@@H]1O[C@H](c2ccc(O)cc2O)[C@H](O)[C@H]1O ZINC000255962922 183132643 /nfs/dbraw/zinc/13/26/43/183132643.db2.gz AQSPFJXBIIFDHK-UKKRHICBSA-N 0 0 242.227 -0.748 3 0 BBAFRN