smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Nc1nc2c(ncn2CC[C@@H](O)CO)c(=O)[nH]1 ZINC000000001065 181791584 /nfs/dbraw/zinc/79/15/84/181791584.db2.gz QOVUZUCXPAZXDZ-RXMQYKEDSA-N 0 0 239.235 -1.555 10 0 in-man BAAERN Cc1cn([C@H]2O[C@@H](CO)C[C@H]2O)c(=O)[nH]c1=O ZINC000000011175 179561600 /nfs/dbraw/zinc/56/16/00/179561600.db2.gz UYUWZFRYAAHPDN-BHNWBGBOSA-N 0 0 242.231 -1.514 10 0 BAAERN CC1(C)O[C@H]([C@@H](O)CO)[C@@H]([C@@H](O)CO)O1 ZINC000000056733 187923607 /nfs/dbraw/zinc/92/36/07/187923607.db2.gz YCOMFYACDCWMMD-RULNZFCNSA-N 0 0 222.237 -1.787 10 0 BAAERN CC1(C)NC(C)(C)[C@](O)(C(N)=O)C1=O ZINC000000205555 188099375 /nfs/dbraw/zinc/09/93/75/188099375.db2.gz DUTLEJZALNNRPT-SECBINFHSA-N 0 0 200.238 -1.068 10 0 BAAERN CC1(C)OC[C@@H]([C@H]2OC(=O)[C@H](O)[C@@H]2O)O1 ZINC000000391139 386146299 /nfs/dbraw/zinc/14/62/99/386146299.db2.gz JNTPPVKRHGNFKM-VWDOSNQTSA-N 0 0 218.205 -1.215 10 0 in-vitro BAAERN CS[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]1O ZINC000000391255 342685821 /nfs/dbraw/zinc/68/58/21/342685821.db2.gz LZFNFLTVAMOOPJ-TYDWOXHJSA-N 0 0 210.251 -1.851 10 0 BAAERN Cc1nc2c(=O)n(C)c(=O)nc-2n(C)n1 ZINC000000490878 180060547 /nfs/dbraw/zinc/06/05/47/180060547.db2.gz CPXHNWKHOFNPDO-UHFFFAOYSA-N 0 0 207.193 -1.318 10 0 aggregator,in-vivo BAAERN Cn1c2nc3n(c2c(=O)n(C)c1=O)CCNN3 ZINC000000501225 349994453 /nfs/dbraw/zinc/99/44/53/349994453.db2.gz CNVQKYHGSAQWDX-UHFFFAOYSA-N 0 0 236.235 -1.636 10 0 BAAERN CC(=O)N[C@@H]1[C@H](O)O[C@@H](CO)[C@H](O)[C@H]1O ZINC000000895063 350841464 /nfs/dbraw/zinc/84/14/64/350841464.db2.gz OVRNDRQMDRJTHS-DMHSOCPYSA-N 0 0 221.209 -3.078 10 0 in-vivo,metabolite BAAERN CC(=O)N[C@@H]1[C@@H](O)O[C@@H](CO)[C@H](O)[C@H]1O ZINC000000895066 350841140 /nfs/dbraw/zinc/84/11/40/350841140.db2.gz OVRNDRQMDRJTHS-WXUMCUSRSA-N 0 0 221.209 -3.078 10 0 BAAERN [NH3+][C@@H](CCC(=O)NC1(O)CC1)C(=O)[O-] ZINC000000897440 560125888 /nfs/dbraw/zinc/12/58/88/560125888.db2.gz OEEZRBUCLFMTLD-YFKPBYRVSA-N 0 0 202.210 -1.223 10 0 endogenous,in-man BAAERN O=c1[nH]cc([C@H]2O[C@@H](CO)[C@H](O)[C@@H]2O)c(=O)[nH]1 ZINC000000901246 350889644 /nfs/dbraw/zinc/88/96/44/350889644.db2.gz PTJWIQPHWPFNBW-ZTYPAOSTSA-N 0 0 244.203 -2.783 10 0 BAAERN C[C@H](O)C(=O)C1=Nc2c(=O)[nH]c(=O)[nH]c2NC1 ZINC000000901346 176941631 /nfs/dbraw/zinc/94/16/31/176941631.db2.gz PINNBMAOEJRIQL-VKHMYHEASA-N 0 0 238.203 -1.489 10 0 in-vitro BAAERN O=C1N[C@H]2O[C@H]([C@H](O)CO)[C@@H](O)[C@H]2O1 ZINC000001036773 182822117 /nfs/dbraw/zinc/82/21/17/182822117.db2.gz CPBONPURCYQKHB-UKFBFLRUSA-N 0 0 205.166 -2.466 10 0 BAAERN CC1(C)OC[C@H]([C@H]2OC(=O)[C@H](O)[C@H]2O)O1 ZINC000001320161 353138408 /nfs/dbraw/zinc/13/84/08/353138408.db2.gz JNTPPVKRHGNFKM-DBRKOABJSA-N 0 0 218.205 -1.215 10 0 BAAERN CO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1NC(C)=O ZINC000001448960 355748739 /nfs/dbraw/zinc/74/87/39/355748739.db2.gz ZEVOCXOZYFLVKN-LJASKYJCSA-N 0 0 235.236 -2.424 10 0 in-vivo BAAERN [NH3+][C@@H](C[C@@H]1CN2C(=O)C[C@@H]2O1)C(=O)[O-] ZINC000001485258 188096942 /nfs/dbraw/zinc/09/69/42/188096942.db2.gz KCAIYJDHLVYANU-ZDLURKLDSA-N 0 0 200.194 -1.254 10 0 BAAERN Nc1ccn([C@H]2CO[C@@H](CO)[C@@H]2O)c(=O)n1 ZINC000001493410 181762648 /nfs/dbraw/zinc/76/26/48/181762648.db2.gz YQZIOPLVSOBQKZ-VMHSAVOQSA-N 0 0 227.220 -1.881 10 0 BAAERN NC(=[NH2+])NCCC[C@@H](C(=O)[O-])N1CCC1=O ZINC000001530512 181189495 /nfs/dbraw/zinc/18/94/95/181189495.db2.gz UYADDEKIZFRINK-LURJTMIESA-N 0 0 228.252 -1.065 10 0 in-vivo BAAERN NC(=[NH2+])NCC[C@@H](O)[C@@H](C(=O)[O-])N1CCC1=O ZINC000001530513 560181410 /nfs/dbraw/zinc/18/14/10/560181410.db2.gz MPNWPLYZGCKKFY-VDTYLAMSSA-N 0 0 244.251 -2.094 10 0 in-vitro BAAERN [NH3+]CC[C@@H](O)[C@@H](C(=O)[O-])N1CCC1=O ZINC000001530514 181402935 /nfs/dbraw/zinc/40/29/35/181402935.db2.gz NMCINKPVAOXDJH-VDTYLAMSSA-N 0 0 202.210 -1.618 10 0 in-vitro BAAERN [NH3+][C@H](CCC[C@H]([NH3+])[C@H](O)CC(=O)[O-])C(=O)[O-] ZINC000001532436 560181873 /nfs/dbraw/zinc/18/18/73/560181873.db2.gz XMYUTJGBCFJNFF-RRKCRQDMSA-N 0 0 234.252 -1.269 10 0 in-vitro BAAERN COC(=O)/C=C/C(=O)NC[C@H]([NH3+])C(=O)[O-] ZINC000001542380 173495458 /nfs/dbraw/zinc/49/54/58/173495458.db2.gz IXTGTEFAVXEHRV-HRJJCQLASA-N 0 0 216.193 -1.756 10 0 in-vitro,metabolite BAAERN O=C1N[C@@H]2[C@H](O)[C@H](O)[C@@H](O)[C@H](CO)N2C1=O ZINC000001551190 350402492 /nfs/dbraw/zinc/40/24/92/350402492.db2.gz OIURYJWYVIAOCW-YJRYQGEOSA-N 0 0 232.192 -4.272 10 0 BAAERN Cc1nn(C)c2nc(=O)n(C)c(=O)c-2[n+]1[O-] ZINC000001563352 180363480 /nfs/dbraw/zinc/36/34/80/180363480.db2.gz QBKUQDKGVOGZRP-UHFFFAOYSA-N 0 0 223.192 -2.079 10 0 BAAERN O=c1ccn([C@@H]2O[C@H](CO)[C@H]3O[C@H]32)c(=O)[nH]1 ZINC000001569477 183005253 /nfs/dbraw/zinc/00/52/53/183005253.db2.gz UKUNPMSUMJHIKI-XVFCMESISA-N 0 0 226.188 -1.806 10 0 BAAERN CCOC(=O)/C=C/C(=O)NC[C@H]([NH3+])C(=O)[O-] ZINC000001573456 188159500 /nfs/dbraw/zinc/15/95/00/188159500.db2.gz GHPBZDQWOZWQIA-YUDCMIJISA-N 0 0 230.220 -1.366 10 0 BAAERN CCCC[C@H](NC(=O)CNC(=O)C[NH3+])C(=O)[O-] ZINC000001576192 169010647 /nfs/dbraw/zinc/01/06/47/169010647.db2.gz CJFBXNAWQSHSGH-ZETCQYMHSA-N 0 0 245.279 -1.179 10 0 BAAERN NC(=O)C1=C[C@H]2[C@@H]3C=C[C@@]2(O)C(=O)O[C@@H]3O1 ZINC000001583583 181215079 /nfs/dbraw/zinc/21/50/79/181215079.db2.gz OXSZHYWOGQJUST-PDXIVQBHSA-N 0 0 223.184 -1.198 10 0 BAAERN CC(C)(CO)[C@H](O)C(=O)NCCC(N)=O ZINC000001605436 188159405 /nfs/dbraw/zinc/15/94/05/188159405.db2.gz AMMYIDAXRNSZSJ-SSDOTTSWSA-N 0 0 218.253 -1.643 10 0 endogenous,in-man BAAERN [NH3+][C@H](CN1CCC(=O)NC1=O)C(=O)[O-] ZINC000001606520 181616812 /nfs/dbraw/zinc/61/68/12/181616812.db2.gz UMPBIMSOBVZUSS-SCSAIBSYSA-N 0 0 201.182 -1.660 10 0 BAAERN O=C1N[C@H](O)CCN1[C@H]1C[C@H](O)[C@@H](CO)O1 ZINC000001612234 383912610 /nfs/dbraw/zinc/91/26/10/383912610.db2.gz RSRNLJYSWSSQMW-LXGUWJNJSA-N 0 0 232.236 -1.812 10 0 BAAERN N=C(N)c1ncn([C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)n1 ZINC000001619004 387119935 /nfs/dbraw/zinc/11/99/35/387119935.db2.gz NHKZSTHOYNWEEZ-GUMKFJOWSA-N 0 0 243.223 -2.826 10 0 BAAERN CNC(=O)CN(CC(=O)NC)C(=O)NC ZINC000001632137 173271872 /nfs/dbraw/zinc/27/18/72/173271872.db2.gz FIEKXZQMOLTGJK-UHFFFAOYSA-N 0 0 216.241 -1.880 10 0 BAAERN Cc1cn(C[C@H]2CO[C@H](CO)O2)c(=O)[nH]c1=O ZINC000001635262 368664961 /nfs/dbraw/zinc/66/49/61/368664961.db2.gz NRZFQOXVUNZKNL-YUMQZZPRSA-N 0 0 242.231 -1.421 10 0 BAAERN [NH3+]CC(=O)NCC(=O)N1CCC[C@@H]1C(=O)[O-] ZINC000001637984 181350840 /nfs/dbraw/zinc/35/08/40/181350840.db2.gz BUEFQXUHTUZXHR-ZCFIWIBFSA-N 0 0 229.236 -1.863 10 0 BAAERN Nc1ccn([C@@H]2CO[C@@H](CO)O2)c(=O)n1 ZINC000001642843 181760352 /nfs/dbraw/zinc/76/03/52/181760352.db2.gz RXRGZNYSEHTMHC-NKWVEPMBSA-N 0 0 213.193 -1.311 10 0 BAAERN CNC(=O)CNC(=O)CCC(=O)N(C)C ZINC000001652751 173275652 /nfs/dbraw/zinc/27/56/52/173275652.db2.gz AUMNXVYYRPTIGD-UHFFFAOYSA-N 0 0 215.253 -1.283 10 0 BAAERN CNC(=O)CNC(=O)CCC(=O)OC ZINC000001652755 173275220 /nfs/dbraw/zinc/27/52/20/173275220.db2.gz XPSQNILYEPSFCE-UHFFFAOYSA-N 0 0 202.210 -1.198 10 0 BAAERN CCN(CCO)c1c[nH]c(=O)n(CCO)c1=O ZINC000001676163 169859306 /nfs/dbraw/zinc/85/93/06/169859306.db2.gz VFFUFPXQNDSVEG-UHFFFAOYSA-N 0 0 243.263 -1.653 10 0 BAAERN NC(=O)c1nc2c(N)ncnc2nc1N ZINC000001681697 181312704 /nfs/dbraw/zinc/31/27/04/181312704.db2.gz BSAXDBIWIIFMON-UHFFFAOYSA-N 0 0 205.181 -1.317 10 0 BAAERN NC(=O)c1nc2c(N)nc(N)nc2nc1N ZINC000001681699 181313273 /nfs/dbraw/zinc/31/32/73/181313273.db2.gz QDXPFJVAPURLKO-UHFFFAOYSA-N 0 0 220.196 -1.735 10 0 BAAERN [NH3+]C1(C(=O)N[C@@H](CO)C(=O)[O-])CCCC1 ZINC000001696250 181327483 /nfs/dbraw/zinc/32/74/83/181327483.db2.gz UPXBGNGXCWTGJY-LURJTMIESA-N 0 0 216.237 -1.180 10 0 BAAERN NC(=O)Cc1nnc2ncnc(N)c2n1 ZINC000001707566 181247273 /nfs/dbraw/zinc/24/72/73/181247273.db2.gz WPIHSAWSNCLMER-UHFFFAOYSA-N 0 0 205.181 -1.575 10 0 BAAERN NOC[C@@H]1NC(=O)[C@H](CON)NC1=O ZINC000001708919 346470137 /nfs/dbraw/zinc/47/01/37/346470137.db2.gz LRBJUCSMJGKICJ-IMJSIDKUSA-N 0 0 204.186 -3.250 10 0 in-vitro BAAERN O=C1N[C@@H]2CC(=O)NCCCC[C@H]1NC2=O ZINC000001872128 560185136 /nfs/dbraw/zinc/18/51/36/560185136.db2.gz BFKVJADDVUKUIU-RNFRBKRXSA-N 0 0 225.248 -1.340 10 0 in-vitro BAAERN CCOC(=O)[C@@]12CCC(=O)N1CC(=O)N2 ZINC000002012445 170263229 /nfs/dbraw/zinc/26/32/29/170263229.db2.gz NMTFYGSVZJZCNA-SECBINFHSA-N 0 0 212.205 -1.002 10 0 BAAERN CC(C)[C@H]([NH3+])C(=O)NCCS(=O)(=O)[O-] ZINC000002014749 188159684 /nfs/dbraw/zinc/15/96/84/188159684.db2.gz WYBYKZOHVBANLT-LURJTMIESA-N 0 0 224.282 -1.026 10 0 BAAERN O=C1N[C@@H](O)CCN1[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O ZINC000002017211 537785901 /nfs/dbraw/zinc/78/59/01/537785901.db2.gz UCKYOOZPSJFJIZ-WXUMCUSRSA-N 0 0 248.235 -2.841 10 0 BAAERN O=C1N[C@H](O)CCN1[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O ZINC000002017212 538949679 /nfs/dbraw/zinc/94/96/79/538949679.db2.gz UCKYOOZPSJFJIZ-BJNUKLAGSA-N 0 0 248.235 -2.841 10 0 BAAERN COCN1C(=O)N(COC)[C@@H](O)[C@@H]1O ZINC000002033092 383947280 /nfs/dbraw/zinc/94/72/80/383947280.db2.gz LATROIIBXZFCTH-WDSKDSINSA-N 0 0 206.198 -1.431 10 0 BAAERN COCN1C(=O)N(COC)[C@H](O)[C@H]1O ZINC000002033093 174432346 /nfs/dbraw/zinc/43/23/46/174432346.db2.gz LATROIIBXZFCTH-PHDIDXHHSA-N 0 0 206.198 -1.431 10 0 BAAERN CC(C)(CO)[C@@H](O)C(=O)NCCC(N)=O ZINC000002036815 187642615 /nfs/dbraw/zinc/64/26/15/187642615.db2.gz AMMYIDAXRNSZSJ-ZETCQYMHSA-N 0 0 218.253 -1.643 10 0 endogenous,in-man BAAERN Cc1cn([C@@H]2C[C@H](O)[C@H](CO)O2)c(=O)nc1N ZINC000002040318 360477629 /nfs/dbraw/zinc/47/76/29/360477629.db2.gz LUCHPKXVUGJYGU-FXQIFTODSA-N 0 0 241.247 -1.225 10 0 BAAERN CC(C)S[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000002040728 167335419 /nfs/dbraw/zinc/33/54/19/167335419.db2.gz BPHPUYQFMNQIOC-JTPBWFLFSA-N 0 0 238.305 -1.072 10 0 BAAERN C[C@@H]1O[C@H](n2ccc(=O)[nH]c2=O)[C@@H](O)[C@H]1O ZINC000002043389 176485222 /nfs/dbraw/zinc/48/52/22/176485222.db2.gz WUBAOANSQGKRHF-PSQAKQOGSA-N 0 0 228.204 -1.824 10 0 BAAERN O=c1ncccn1[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O ZINC000002047150 487733279 /nfs/dbraw/zinc/73/32/79/487733279.db2.gz RPQZTTQVRYEKCR-XAMCCFCMSA-N 0 0 228.204 -2.145 10 0 BAAERN [NH3+][C@@H](CO)C(=O)N1CCC[C@@H]1C(=O)[O-] ZINC000002047236 571682741 /nfs/dbraw/zinc/68/27/41/571682741.db2.gz WBAXJMCUFIXCNI-NTSWFWBYSA-N 0 0 202.210 -1.618 10 0 endogenous,in-man BAAERN CC(=O)N[C@@H]1[C@H](O)O[C@@H](C)[C@@H](O)[C@H]1O ZINC000002047840 360502863 /nfs/dbraw/zinc/50/28/63/360502863.db2.gz XOCCAGJZGBCJME-WBAUUHMWSA-N 0 0 205.210 -2.050 10 0 in-vitro BAAERN CC(=O)N[C@@H]1[C@H](O)O[C@@H](C)[C@@H](O)[C@@H]1O ZINC000002047841 360503024 /nfs/dbraw/zinc/50/30/24/360503024.db2.gz XOCCAGJZGBCJME-IMSDGWMTSA-N 0 0 205.210 -2.050 10 0 BAAERN [NH3+]C1(C(=O)N[C@H](CO)C(=O)[O-])CCCC1 ZINC000002048142 181328338 /nfs/dbraw/zinc/32/83/38/181328338.db2.gz UPXBGNGXCWTGJY-ZCFIWIBFSA-N 0 0 216.237 -1.180 10 0 BAAERN Nc1ncnc2c1nc1n2[C@@H]2O[C@H](C1)[C@H](O)[C@@H]2O ZINC000002381504 355981395 /nfs/dbraw/zinc/98/13/95/355981395.db2.gz HQTVJWSZGWEZPW-MZLRFAPHSA-N 0 0 249.230 -1.416 10 0 BAAERN CC(=O)N[C@@H]1[NH2+]C[C@@H](C(=O)[O-])[C@@H](O)[C@H]1O ZINC000002381648 187988703 /nfs/dbraw/zinc/98/87/03/187988703.db2.gz DQTKLICLJUKNCG-GBNDHIKLSA-N 0 0 218.209 -2.526 10 0 BAAERN O=C1CCN(C[C@H](O)[C@H](O)[C@H](O)CO)C(=O)N1 ZINC000002384685 356630675 /nfs/dbraw/zinc/63/06/75/356630675.db2.gz JWSUGQNEZOVPHT-BBVRLYRLSA-N 0 0 248.235 -2.997 10 0 BAAERN NC(=O)CC[C@H](NC(=O)[C@H]1CCC[NH2+]1)C(=O)[O-] ZINC000002384942 181227977 /nfs/dbraw/zinc/22/79/77/181227977.db2.gz SHAQGFGGJSLLHE-RQJHMYQMSA-N 0 0 243.263 -1.427 10 0 endogenous,in-man BAAERN CC(C)C[C@H](NC(=O)[C@@H]([NH3+])CO)C(=O)[O-] ZINC000002516129 342782130 /nfs/dbraw/zinc/78/21/30/342782130.db2.gz NFDYGNFETJVMSE-BQBZGAKWSA-N 0 0 218.253 -1.079 10 0 endogenous,in-man BAAERN [NH3+]CCC[C@H]([NH3+])C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-] ZINC000002522561 181385852 /nfs/dbraw/zinc/38/58/52/181385852.db2.gz KCOLRAYANGZVFU-WDSKDSINSA-N 0 0 247.251 -1.903 10 0 BAAERN NC(=O)C[C@H](NC(=O)[C@@H]([NH3+])CO)C(=O)[O-] ZINC000002522616 181244975 /nfs/dbraw/zinc/24/49/75/181244975.db2.gz LTFSLKWFMWZEBD-IMJSIDKUSA-N 0 0 219.197 -3.249 10 0 endogenous,in-man BAAERN NC(=O)CC[C@H](NC(=O)[C@@H]([NH3+])CO)C(=O)[O-] ZINC000002522619 181228371 /nfs/dbraw/zinc/22/83/71/181228371.db2.gz UJTZHGHXJKIAOS-WHFBIAKZSA-N 0 0 233.224 -2.859 10 0 endogenous,in-man BAAERN [NH3+][C@@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-] ZINC000002522642 342782606 /nfs/dbraw/zinc/78/26/06/342782606.db2.gz YZMPDHTZJJCGEI-BQBZGAKWSA-N 0 0 242.235 -2.159 10 0 endogenous,in-man BAAERN NC(=O)C[C@H](NC(=O)[C@H]1CCC[NH2+]1)C(=O)[O-] ZINC000002522698 181245404 /nfs/dbraw/zinc/24/54/04/181245404.db2.gz JQOHKCDMINQZRV-RITPCOANSA-N 0 0 229.236 -1.817 10 0 endogenous,in-man BAAERN CO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1NC(C)=O ZINC000002555138 371581629 /nfs/dbraw/zinc/58/16/29/371581629.db2.gz ZEVOCXOZYFLVKN-VRGHQRLXSA-N 0 0 235.236 -2.424 10 0 BAAERN CCOC(=O)CSc1nnc(N)c(=O)n1N ZINC000002556077 170230578 /nfs/dbraw/zinc/23/05/78/170230578.db2.gz FASPQQGBKJZJCW-UHFFFAOYSA-N 0 0 245.264 -1.411 10 0 BAAERN C[C@H]([NH3+])C(=O)N[C@H](CCC(=O)[O-])C(N)=O ZINC000002560935 355277135 /nfs/dbraw/zinc/27/71/35/355277135.db2.gz NKUHWWPUOXOIIR-CRCLSJGQSA-N 0 0 217.225 -1.832 10 0 in-vitro BAAERN [NH3+]CC(=O)NCCC(=O)NCCC(=O)[O-] ZINC000002561007 342786509 /nfs/dbraw/zinc/78/65/09/342786509.db2.gz GYFYQIAEOJEWRD-UHFFFAOYSA-N 0 0 217.225 -1.958 10 0 BAAERN CN(CC(=O)[O-])C(=O)CN(C)C(=O)C[NH3+] ZINC000002561044 342786536 /nfs/dbraw/zinc/78/65/36/342786536.db2.gz UUAYUNPQUMIFQH-UHFFFAOYSA-N 0 0 217.225 -2.054 10 0 BAAERN CC(C)[C@H](NC(=O)[C@@H]([NH3+])CO)C(=O)[O-] ZINC000002561110 342732084 /nfs/dbraw/zinc/73/20/84/342732084.db2.gz ILVGMCVCQBJPSH-WDSKDSINSA-N 0 0 204.226 -1.469 10 0 endogenous,in-man BAAERN CO[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](OC)[C@@H]1OC ZINC000002562408 356634612 /nfs/dbraw/zinc/63/46/12/356634612.db2.gz NTTFSNRBMIOKLX-VRGHQRLXSA-N 0 0 222.237 -1.259 10 0 BAAERN C[C@H]([NH3+])C(=O)N[C@@H](CCC(=O)[O-])C(N)=O ZINC000002564476 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ZHHOTKZTEUZTHX-VMHSAVOQSA-N 0 0 227.220 -1.534 10 0 BAAERN CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O ZINC000003802845 560189569 /nfs/dbraw/zinc/18/95/69/560189569.db2.gz VCYYRDKGHLOTQU-LXGUWJNJSA-N 0 0 205.210 -2.396 10 0 in-vitro BAAERN Cc1cn([C@@H]2CO[C@H](CO)[C@H]2O)c(=O)[nH]c1=O ZINC000003804420 342737653 /nfs/dbraw/zinc/73/76/53/342737653.db2.gz PVDLLCLDSAFEFJ-PRJMDXOYSA-N 0 0 242.231 -1.862 10 0 BAAERN CC(=O)N[C@@H]1[NH2+]C[C@H](C(=O)[O-])[C@H](O)[C@@H]1O ZINC000003808846 188198606 /nfs/dbraw/zinc/19/86/06/188198606.db2.gz DQTKLICLJUKNCG-AXMZGBSTSA-N 0 0 218.209 -2.526 10 0 BAAERN OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)c2nccn21 ZINC000003821677 183132236 /nfs/dbraw/zinc/13/22/36/183132236.db2.gz RZRDQZQPTISYKY-MVIOUDGNSA-N 0 0 200.194 -1.815 10 0 in-vitro BAAERN [NH3+][C@@H](C[C@H]1CN2C(=O)C[C@@H]2O1)C(=O)[O-] ZINC000003825189 560189798 /nfs/dbraw/zinc/18/97/98/560189798.db2.gz KCAIYJDHLVYANU-VPLCAKHXSA-N 0 0 200.194 -1.254 10 0 in-vitro BAAERN NC(=O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000003833807 181274660 /nfs/dbraw/zinc/27/46/60/181274660.db2.gz UKWLGCFJAVEFPE-VFUOTHLCSA-N 0 0 207.182 -3.686 10 0 BAAERN CC(=O)N[C@H]1[C@H](O)C=C(C(=O)[O-])C[C@@H]1[NH3+] ZINC000003833958 188336730 /nfs/dbraw/zinc/33/67/30/188336730.db2.gz TTYVWILEGNYIQI-XLPZGREQSA-N 0 0 214.221 -1.406 10 0 BAAERN [NH3+][C@H](Cn1cc(F)c(=O)[nH]c1=O)C(=O)[O-] ZINC000003870433 560190731 /nfs/dbraw/zinc/19/07/31/560190731.db2.gz DBWPFHJYSTVBCZ-SCSAIBSYSA-N 0 0 217.156 -1.912 10 0 in-vitro BAAERN Cc1cn([C@H]2C[C@@H](O)[C@H](CO)O2)c(=O)nc1N ZINC000003871150 342738685 /nfs/dbraw/zinc/73/86/85/342738685.db2.gz LUCHPKXVUGJYGU-GJMOJQLCSA-N 0 0 241.247 -1.225 10 0 BAAERN NC(=O)[C@@H]1CCC(=O)N2CCC[C@H]2C(=O)N1 ZINC000003928370 181266185 /nfs/dbraw/zinc/26/61/85/181266185.db2.gz ABPONIITDMHYSH-BQBZGAKWSA-N 0 0 225.248 -1.259 10 0 BAAERN NC1=NC(=O)N([C@H]2C[C@H](O)[C@@H](CO)O2)CN1 ZINC000003937906 181337939 /nfs/dbraw/zinc/33/79/39/181337939.db2.gz LAOLDMMWVYDDID-KVQBGUIXSA-N 0 0 230.224 -2.248 10 0 BAAERN CC1(C)O[C@H]2O[C@H]([C@H](O)CO)[C@H](O)[C@@H]2O1 ZINC000003956801 384033324 /nfs/dbraw/zinc/03/33/24/384033324.db2.gz BGGCXQKYCBBHAH-RZUNNTJFSA-N 0 0 220.221 -1.423 10 0 in-vitro BAAERN CC1(C)O[C@H]2O[C@H]([C@@H](O)CO)[C@H](O)[C@@H]2O1 ZINC000003956802 386223195 /nfs/dbraw/zinc/22/31/95/386223195.db2.gz BGGCXQKYCBBHAH-YOWKYNACSA-N 0 0 220.221 -1.423 10 0 in-vitro BAAERN Cc1cn([C@H]2OC[C@@H](O)[C@@H]2CO)c(=O)[nH]c1=O ZINC000004024326 342741047 /nfs/dbraw/zinc/74/10/47/342741047.db2.gz OYMWESKOJUUSJH-OOZYFLPDSA-N 0 0 242.231 -1.657 10 0 BAAERN Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)c1 ZINC000004064545 372128550 /nfs/dbraw/zinc/12/85/50/372128550.db2.gz OGADSZTVCUXSOK-SFKDOBOXSA-N 0 0 242.231 -1.958 10 0 BAAERN CC(=O)OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O ZINC000004095904 560193634 /nfs/dbraw/zinc/19/36/34/560193634.db2.gz ILLOJQCWUBEHBA-JAJWTYFOSA-N 0 0 222.193 -2.651 10 0 in-vitro BAAERN O=C(CO)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O ZINC000004096034 560193714 /nfs/dbraw/zinc/19/37/14/560193714.db2.gz KSWRTSFNOKOHBE-PNAXYBNRSA-N 0 0 237.208 -4.105 10 0 in-vitro BAAERN O=C(CO)N[C@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O ZINC000004096137 560193822 /nfs/dbraw/zinc/19/38/22/560193822.db2.gz KSWRTSFNOKOHBE-BIAPBZAGSA-N 0 0 237.208 -4.105 10 0 in-vitro BAAERN [NH3+]CCO[P@@](=O)([O-])OC[C@H]([NH3+])C(=O)[O-] ZINC000004096184 571685074 /nfs/dbraw/zinc/68/50/74/571685074.db2.gz UQDJGEHQDNVPGU-BYPYZUCNSA-N 0 0 228.141 -1.509 10 0 endogenous,in-man BAAERN [NH3+]CCO[P@@](=O)([O-])OC[C@@H]([NH3+])C(=O)[O-] ZINC000004096185 571685087 /nfs/dbraw/zinc/68/50/87/571685087.db2.gz UQDJGEHQDNVPGU-SCSAIBSYSA-N 0 0 228.141 -1.509 10 0 endogenous,in-man BAAERN O=C(CO)N[C@@H]1C(=O)O[C@H](CO)[C@@H](O)[C@@H]1O ZINC000004096257 560193962 /nfs/dbraw/zinc/19/39/62/560193962.db2.gz HGKMWYVYIMDKCV-VYNVVFCLSA-N 0 0 235.192 -3.897 10 0 in-vitro BAAERN NC(=O)NCNC(=O)NCNC(N)=O ZINC000004097104 560194385 /nfs/dbraw/zinc/19/43/85/560194385.db2.gz OKNSZPQWMKXIEO-UHFFFAOYSA-N 0 0 204.190 -2.463 10 0 in-vitro BAAERN [NH3+]CC[C@H]1O[C@H]2CC(=O)N2[C@@H]1C(=O)[O-] ZINC000004097222 560194515 /nfs/dbraw/zinc/19/45/15/560194515.db2.gz BONQGFBLZGPXMG-PIYBLCFFSA-N 0 0 200.194 -1.254 10 0 in-vitro BAAERN COC(=O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000004134457 173750712 /nfs/dbraw/zinc/75/07/12/173750712.db2.gz DDVBSNPLHUUBOJ-XUUWZHRGSA-N 0 0 222.193 -2.998 10 0 BAAERN NC(=O)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000004134464 181284345 /nfs/dbraw/zinc/28/43/45/181284345.db2.gz UKWLGCFJAVEFPE-DVKNGEFBSA-N 0 0 207.182 -3.686 10 0 in-vivo BAAERN CCC(=O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000004134469 168239055 /nfs/dbraw/zinc/23/90/55/168239055.db2.gz VZKGVACXVPMLDD-DDIGBBAMSA-N 0 0 235.236 -2.688 10 0 BAAERN NS(=O)(=O)[C@@H]1CS(=O)(=O)C[C@@H]1O ZINC000004226891 354334273 /nfs/dbraw/zinc/33/42/73/354334273.db2.gz HRTCQJHYPBCGDX-IUYQGCFVSA-N 0 0 215.252 -2.567 10 0 BAAERN NS(=O)(=O)[C@@H]1CS(=O)(=O)C[C@H]1O ZINC000004226892 354334082 /nfs/dbraw/zinc/33/40/82/354334082.db2.gz HRTCQJHYPBCGDX-QWWZWVQMSA-N 0 0 215.252 -2.567 10 0 BAAERN NS(=O)(=O)[C@H]1CS(=O)(=O)C[C@@H]1O ZINC000004226893 181528826 /nfs/dbraw/zinc/52/88/26/181528826.db2.gz HRTCQJHYPBCGDX-IMJSIDKUSA-N 0 0 215.252 -2.567 10 0 BAAERN NS(=O)(=O)[C@H]1CS(=O)(=O)C[C@H]1O ZINC000004226894 354334426 /nfs/dbraw/zinc/33/44/26/354334426.db2.gz HRTCQJHYPBCGDX-DMTCNVIQSA-N 0 0 215.252 -2.567 10 0 BAAERN C[C@H](O)[C@H](O)[C@@H]1CN=c2nc(N)[nH]c(=O)c2=N1 ZINC000004228252 177013807 /nfs/dbraw/zinc/01/38/07/177013807.db2.gz ZHQJVZLJDXWFFX-FKZODXBYSA-N 0 0 239.235 -2.396 10 0 in-vitro BAAERN C[C@H](O)[C@@H](O)[C@@H]1CN=c2nc(N)[nH]c(=O)c2=N1 ZINC000004228254 177007175 /nfs/dbraw/zinc/00/71/75/177007175.db2.gz ZHQJVZLJDXWFFX-RVJQKOHUSA-N 0 0 239.235 -2.396 10 0 in-vitro BAAERN O=C1N[C@H]2O[C@H]([C@H](O)CO)[C@H](O)[C@H]2O1 ZINC000004342850 182821721 /nfs/dbraw/zinc/82/17/21/182821721.db2.gz CPBONPURCYQKHB-RXRWUWDJSA-N 0 0 205.166 -2.466 10 0 BAAERN N=c1ccn2c(n1)O[C@@H]1[C@H]2O[C@H](CO)[C@@H]1O ZINC000004475052 181209959 /nfs/dbraw/zinc/20/99/59/181209959.db2.gz BBDAGFIXKZCXAH-YDKYIBAVSA-N 0 0 225.204 -1.626 10 0 BAAERN C[C@H](NC(=O)[C@H]([NH3+])Cc1cnc[nH]1)C(=O)[O-] ZINC000004533520 571686992 /nfs/dbraw/zinc/68/69/92/571686992.db2.gz FRJIAZKQGSCKPQ-CAHLUQPWSA-N 0 0 226.236 -1.131 10 0 endogenous,in-man BAAERN C[C@@H](NC(=O)[C@H]([NH3+])Cc1cnc[nH]1)C(=O)[O-] ZINC000004533521 571686895 /nfs/dbraw/zinc/68/68/95/571686895.db2.gz FRJIAZKQGSCKPQ-IYSWYEEDSA-N 0 0 226.236 -1.131 10 0 endogenous,in-man BAAERN C[C@@H](NC(=O)[C@@H]([NH3+])Cc1cnc[nH]1)C(=O)[O-] ZINC000004533523 571687168 /nfs/dbraw/zinc/68/71/68/571687168.db2.gz FRJIAZKQGSCKPQ-VDTYLAMSSA-N 0 0 226.236 -1.131 10 0 endogenous,in-man BAAERN CCS[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O ZINC000004544263 342884527 /nfs/dbraw/zinc/88/45/27/342884527.db2.gz CHAHFVCHPSPXOE-SLBCVNJHSA-N 0 0 224.278 -1.461 10 0 BAAERN CCS[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O ZINC000004544264 342884498 /nfs/dbraw/zinc/88/44/98/342884498.db2.gz CHAHFVCHPSPXOE-WCMLQCRESA-N 0 0 224.278 -1.461 10 0 BAAERN CCS[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000004544267 170650079 /nfs/dbraw/zinc/65/00/79/170650079.db2.gz CHAHFVCHPSPXOE-SHGPDSBTSA-N 0 0 224.278 -1.461 10 0 BAAERN CC[C@@H](C)[C@H]([NH3+])C(=O)N[C@@H](CC(N)=O)C(=O)[O-] ZINC000004556546 571687143 /nfs/dbraw/zinc/68/71/43/571687143.db2.gz HZYHBDVRCBDJJV-CHKWXVPMSA-N 0 0 245.279 -1.195 10 0 endogenous,in-man BAAERN CC[C@@H](C)[C@@H]([NH3+])C(=O)N[C@@H](CC(N)=O)C(=O)[O-] ZINC000004556547 571687267 /nfs/dbraw/zinc/68/72/67/571687267.db2.gz HZYHBDVRCBDJJV-GKROBHDKSA-N 0 0 245.279 -1.195 10 0 endogenous,in-man BAAERN CC[C@H](C)[C@@H]([NH3+])C(=O)N[C@@H](CC(N)=O)C(=O)[O-] ZINC000004556548 171371263 /nfs/dbraw/zinc/37/12/63/171371263.db2.gz HZYHBDVRCBDJJV-VMHSAVOQSA-N 0 0 245.279 -1.195 10 0 endogenous,in-man BAAERN CC(C)S[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O ZINC000004556560 167335622 /nfs/dbraw/zinc/33/56/22/167335622.db2.gz BPHPUYQFMNQIOC-XDQCBXAXSA-N 0 0 238.305 -1.072 10 0 BAAERN CC(C)S[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O ZINC000004556561 167336025 /nfs/dbraw/zinc/33/60/25/167336025.db2.gz BPHPUYQFMNQIOC-CBHQDSPSSA-N 0 0 238.305 -1.072 10 0 BAAERN CC(C)S[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000004556562 167336162 /nfs/dbraw/zinc/33/61/62/167336162.db2.gz BPHPUYQFMNQIOC-ABRLLLAPSA-N 0 0 238.305 -1.072 10 0 BAAERN CC(C)C[C@@H]([NH3+])C(=O)N[C@@H](CC(N)=O)C(=O)[O-] ZINC000004556661 571687240 /nfs/dbraw/zinc/68/72/40/571687240.db2.gz MLTRLIITQPXHBJ-RQJHMYQMSA-N 0 0 245.279 -1.195 10 0 endogenous,in-man BAAERN CC(C)C[C@@H]([NH3+])C(=O)N[C@H](CC(N)=O)C(=O)[O-] ZINC000004556663 571687214 /nfs/dbraw/zinc/68/72/14/571687214.db2.gz MLTRLIITQPXHBJ-RNFRBKRXSA-N 0 0 245.279 -1.195 10 0 endogenous,in-man BAAERN CSCC[C@@H]([NH3+])C(=O)N[C@@H](CO)C(=O)[O-] ZINC000004557149 571687025 /nfs/dbraw/zinc/68/70/25/571687025.db2.gz WEDDFMCSUNNZJR-RITPCOANSA-N 0 0 236.293 -1.372 10 0 endogenous,in-man BAAERN CSCC[C@@H]([NH3+])C(=O)N[C@H](CO)C(=O)[O-] ZINC000004557151 571687048 /nfs/dbraw/zinc/68/70/48/571687048.db2.gz WEDDFMCSUNNZJR-PHDIDXHHSA-N 0 0 236.293 -1.372 10 0 endogenous,in-man BAAERN NC(=O)C[C@H](NC(=O)[C@@H]1CCC[NH2+]1)C(=O)[O-] ZINC000004899516 181245284 /nfs/dbraw/zinc/24/52/84/181245284.db2.gz JQOHKCDMINQZRV-WDSKDSINSA-N 0 0 229.236 -1.817 10 0 endogenous,in-man BAAERN O=C([O-])[C@H](CO)NC(=O)[C@@H]1CCC[NH2+]1 ZINC000004899564 182526002 /nfs/dbraw/zinc/52/60/02/182526002.db2.gz AFWBWPCXSWUCLB-WDSKDSINSA-N 0 0 202.210 -1.700 10 0 endogenous,in-man BAAERN [NH3+]CC(=O)NCC(=O)N1CCC[C@H]1C(=O)[O-] ZINC000004899755 181349329 /nfs/dbraw/zinc/34/93/29/181349329.db2.gz BUEFQXUHTUZXHR-LURJTMIESA-N 0 0 229.236 -1.863 10 0 BAAERN COC(=O)CN1C(=O)N[C@@H]2NC(=O)N[C@H]21 ZINC000005027530 173583611 /nfs/dbraw/zinc/58/36/11/173583611.db2.gz GKLBJICWHUUTOM-WHFBIAKZSA-N 0 0 214.181 -1.850 10 0 BAAERN CC(=O)OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO ZINC000005063421 187586334 /nfs/dbraw/zinc/58/63/34/187586334.db2.gz XEMCIUAYUWMMMF-ULAWRXDQSA-N 0 0 224.209 -3.015 10 0 BAAERN CC(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO ZINC000005063422 342757430 /nfs/dbraw/zinc/75/74/30/342757430.db2.gz XEMCIUAYUWMMMF-WCTZXXKLSA-N 0 0 224.209 -3.015 10 0 BAAERN CO[C@@H]1[C@H](O)[C@H](CO)O[C@H](OC)[C@@H]1OC ZINC000005063535 344927380 /nfs/dbraw/zinc/92/73/80/344927380.db2.gz NTTFSNRBMIOKLX-CBHQDSPSSA-N 0 0 222.237 -1.259 10 0 BAAERN CO[C@H]1[C@@H](OC)O[C@@H](CO)[C@@H](O)[C@@H]1OC ZINC000005063537 344927715 /nfs/dbraw/zinc/92/77/15/344927715.db2.gz NTTFSNRBMIOKLX-ULHDWMFZSA-N 0 0 222.237 -1.259 10 0 BAAERN O=c1nc(CO)nc(CCO)n1CO ZINC000005113627 183009674 /nfs/dbraw/zinc/00/96/74/183009674.db2.gz MEOFBWPFVVBHJF-UHFFFAOYSA-N 0 0 201.182 -2.385 10 0 BAAERN O=S(=O)(CCO)CS(=O)(=O)CCO ZINC000005113716 182888422 /nfs/dbraw/zinc/88/84/22/182888422.db2.gz FBKUSAIWUANQNH-UHFFFAOYSA-N 0 0 232.279 -2.242 10 0 BAAERN Nc1nc(N)c2nc(CO)c(=O)[nH]c2n1 ZINC000005114012 181794966 /nfs/dbraw/zinc/79/49/66/181794966.db2.gz XYKWYYXXTNGSRG-UHFFFAOYSA-N 0 0 208.181 -1.679 10 0 BAAERN CC(=O)c1nc([C@@H](O)[C@@H](O)[C@H](O)CO)c[nH]1 ZINC000005114224 342758483 /nfs/dbraw/zinc/75/84/83/342758483.db2.gz CQSIXFHVGKMLGQ-PRJMDXOYSA-N 0 0 230.220 -1.640 10 0 in-man BAAERN C[C@H]([NH3+])C(=O)N[C@H](Cc1c[nH]cn1)C(=O)[O-] ZINC000005115825 571687740 /nfs/dbraw/zinc/68/77/40/571687740.db2.gz XZWXFWBHYRFLEF-CAHLUQPWSA-N 0 0 226.236 -1.131 10 0 endogenous,in-man BAAERN C[C@H](O)[C@H](O)[C@@H]1CNc2c([nH]c(N)nc2=O)N1 ZINC000005115872 177014357 /nfs/dbraw/zinc/01/43/57/177014357.db2.gz UUJCZDAMSPXYEU-FKZODXBYSA-N 0 0 241.251 -1.700 10 0 BAAERN C[C@H](O)[C@H](O)[C@H]1CN=c2nc(N)[nH]c(=O)c2=N1 ZINC000005115873 571688061 /nfs/dbraw/zinc/68/80/61/571688061.db2.gz ZHQJVZLJDXWFFX-RPDRRWSUSA-N 0 0 239.235 -3.285 10 0 endogenous,in-man BAAERN C[C@H](O)[C@@H](O)[C@@H]1CNc2c([nH]c(N)nc2=O)N1 ZINC000005115878 177007322 /nfs/dbraw/zinc/00/73/22/177007322.db2.gz UUJCZDAMSPXYEU-RVJQKOHUSA-N 0 0 241.251 -1.700 10 0 BAAERN C[C@@H]([NH3+])C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-] ZINC000005115921 571688083 /nfs/dbraw/zinc/68/80/83/571688083.db2.gz XZWXFWBHYRFLEF-VDTYLAMSSA-N 0 0 226.236 -1.131 10 0 endogenous,in-man BAAERN Nc1nc2c(ncn2COCCO)c(N)n1 ZINC000005117755 592477286 /nfs/dbraw/zinc/47/72/86/592477286.db2.gz CSMCRCLIPQDIKB-UHFFFAOYSA-N 0 0 224.224 -1.043 10 0 BAAERN [NH3+][C@@H](C[S@](=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)[O-] ZINC000005131655 571687864 /nfs/dbraw/zinc/68/78/64/571687864.db2.gz JNUGGJHCMRWUDV-YXXBVHOCSA-N 0 0 238.265 -2.051 10 0 endogenous,in-man BAAERN [NH3+][C@@H](C[S@@](=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)[O-] ZINC000005131656 571687947 /nfs/dbraw/zinc/68/79/47/571687947.db2.gz JNUGGJHCMRWUDV-DKDXWZAISA-N 0 0 238.265 -2.051 10 0 endogenous,in-man BAAERN O=C1N[C@H]2[C@@H](N1CO)N(CO)C(=O)N2CO ZINC000005131672 384101845 /nfs/dbraw/zinc/10/18/45/384101845.db2.gz IQAIFQCNPCBECX-UHNVWZDZSA-N 0 0 232.196 -2.749 10 0 BAAERN O=C1N[C@H]2[C@@H](N1)N(CO)C(=O)N2CO ZINC000005131673 182819384 /nfs/dbraw/zinc/81/93/84/182819384.db2.gz ZAXSFKZSBBWKKM-ZXZARUISSA-N 0 0 202.170 -2.411 10 0 BAAERN O=C1N[C@H]2[C@H](N1CO)N(CO)C(=O)N2CO ZINC000005131674 384099896 /nfs/dbraw/zinc/09/98/96/384099896.db2.gz IQAIFQCNPCBECX-RFZPGFLSSA-N 0 0 232.196 -2.749 10 0 BAAERN O=C1N[C@@H]2[C@@H](N1CO)N(CO)C(=O)N2CO ZINC000005131676 384101433 /nfs/dbraw/zinc/10/14/33/384101433.db2.gz IQAIFQCNPCBECX-WHFBIAKZSA-N 0 0 232.196 -2.749 10 0 BAAERN O=C1N[C@@H]2[C@@H](N1)N(CO)C(=O)N2CO ZINC000005131677 182818935 /nfs/dbraw/zinc/81/89/35/182818935.db2.gz ZAXSFKZSBBWKKM-IMJSIDKUSA-N 0 0 202.170 -2.411 10 0 BAAERN O=C1N[C@@H]2[C@H](N1CO)N(CO)C(=O)N2CO ZINC000005131679 182818889 /nfs/dbraw/zinc/81/88/89/182818889.db2.gz IQAIFQCNPCBECX-CRCLSJGQSA-N 0 0 232.196 -2.749 10 0 BAAERN NC(=O)/C=C/C(=O)NC[C@H]([NH3+])C(=O)[O-] ZINC000005131712 560200751 /nfs/dbraw/zinc/20/07/51/560200751.db2.gz TXNRYTCUNXUNFH-QPHDTYRISA-N 0 0 201.182 -2.444 10 0 in-vitro BAAERN OC[C@H]1OC(F)(F)[C@H](O)[C@@H](O)[C@@H]1O ZINC000005131868 183156871 /nfs/dbraw/zinc/15/68/71/183156871.db2.gz ABHUQGCQAICAGN-SQOUGZDYSA-N 0 0 200.137 -1.947 10 0 BAAERN O=C1NC(=O)[C@@]2(N1)O[C@H](CO)[C@@H](O)[C@H]2O ZINC000005131889 182793521 /nfs/dbraw/zinc/79/35/21/182793521.db2.gz RFZZKBWDDKMWNM-GTBMBKLPSA-N 0 0 218.165 -3.365 10 0 in-vitro BAAERN O=C1O[C@H]([C@H](O)CO)[C@H](O)[C@@H](O)[C@@H]1O ZINC000005131997 182836893 /nfs/dbraw/zinc/83/68/93/182836893.db2.gz SUNCWTXGGFSVJR-DGPNFKTASA-N 0 0 208.166 -3.652 10 0 BAAERN O=C1O[C@H]([C@H](O)CO)[C@H](O)[C@@H](O)[C@H]1O ZINC000005131998 384486485 /nfs/dbraw/zinc/48/64/85/384486485.db2.gz SUNCWTXGGFSVJR-QZABAPFNSA-N 0 0 208.166 -3.652 10 0 BAAERN O=C1O[C@@H]([C@H](O)[C@H](O)CO)[C@@H](O)[C@@H]1O ZINC000005132040 384101424 /nfs/dbraw/zinc/10/14/24/384101424.db2.gz VIVCRCODGMFTFY-PQMKYFCFSA-N 0 0 208.166 -3.652 10 0 in-vitro BAAERN [NH3+]CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-] ZINC000005133227 181354362 /nfs/dbraw/zinc/35/43/62/181354362.db2.gz RXAOVSDTBKWPLP-RITPCOANSA-N 0 0 212.209 -1.614 10 0 BAAERN [NH3+]CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-] ZINC000005133228 181353113 /nfs/dbraw/zinc/35/31/13/181353113.db2.gz RXAOVSDTBKWPLP-WDSKDSINSA-N 0 0 212.209 -1.614 10 0 BAAERN O=C1N[C@@H](O)CCN1[C@H]1C[C@H](O)[C@@H](CO)O1 ZINC000005134061 182818491 /nfs/dbraw/zinc/81/84/91/182818491.db2.gz RSRNLJYSWSSQMW-FKSUSPILSA-N 0 0 232.236 -1.812 10 0 BAAERN CC(=O)N[C@H]1[NH2+]C[C@H](C(=O)[O-])C[C@@H]1O ZINC000005167363 188269233 /nfs/dbraw/zinc/26/92/33/188269233.db2.gz HSRHUOVPONIGIS-DSYKOEDSSA-N 0 0 202.210 -1.496 10 0 BAAERN CC(=O)N[C@H]1C(=O)O[C@H](CO)[C@H](O)[C@@H]1O ZINC000005167370 187247568 /nfs/dbraw/zinc/24/75/68/187247568.db2.gz NELQYZRSPDCGRQ-MVIOUDGNSA-N 0 0 219.193 -2.869 10 0 BAAERN CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1NC(C)=O ZINC000005167493 342759500 /nfs/dbraw/zinc/75/95/00/342759500.db2.gz ZEVOCXOZYFLVKN-ANZWQOBJSA-N 0 0 235.236 -2.424 10 0 BAAERN 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Nc1ccn([C@@H]2C=C(CO)[C@@H](O)[C@H]2O)c(=O)n1 ZINC000005618831 181761179 /nfs/dbraw/zinc/76/11/79/181761179.db2.gz DUJGMZAICVPCBJ-VDAHYXPESA-N 0 0 239.231 -1.979 10 0 in-vivo BAAERN CN(C)C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO ZINC000005688736 172386475 /nfs/dbraw/zinc/38/64/75/172386475.db2.gz PQMRMTZIBKYCLH-MVIOUDGNSA-N 0 0 223.225 -3.490 10 0 BAAERN COCN1C(=O)N(CO)[C@H](OC)[C@H]1O ZINC000005701190 174432051 /nfs/dbraw/zinc/43/20/51/174432051.db2.gz ZNLUHFSDKZRMES-PHDIDXHHSA-N 0 0 206.198 -1.431 10 0 BAAERN CO[C@H]1[C@@H](OC)O[C@H](CO)[C@@H](O)[C@@H]1OC ZINC000005732183 342769034 /nfs/dbraw/zinc/76/90/34/342769034.db2.gz NTTFSNRBMIOKLX-ZEBDFXRSSA-N 0 0 222.237 -1.259 10 0 in-vitro BAAERN CC(C)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000005760918 167282209 /nfs/dbraw/zinc/28/22/09/167282209.db2.gz UOEFDXYUEPHESS-ZEBDFXRSSA-N 0 0 222.237 -1.789 10 0 BAAERN C[C@H](SC[C@H]([NH3+])C(=O)[O-])[C@@H]([NH3+])C(=O)[O-] ZINC000005763242 177027807 /nfs/dbraw/zinc/02/78/07/177027807.db2.gz 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/nfs/dbraw/zinc/13/31/65/172133165.db2.gz VDFTZATURBOYAX-UHFFFAOYSA-N 0 0 217.181 -2.909 10 0 BAAERN CNC(=O)N(C)[C@H]1NC(=O)N(C)C1=O ZINC000005996124 173284516 /nfs/dbraw/zinc/28/45/16/173284516.db2.gz SUPBSHBVIKDGQN-SCSAIBSYSA-N 0 0 200.198 -1.235 10 0 in-vitro BAAERN CNC(=O)N(C)[C@@H]1NC(=O)N(C)C1=O ZINC000005996125 173284373 /nfs/dbraw/zinc/28/43/73/173284373.db2.gz SUPBSHBVIKDGQN-BYPYZUCNSA-N 0 0 200.198 -1.235 10 0 in-vitro BAAERN CNC(=O)N[C@@H]1C(=O)N(C)C(=O)N1C ZINC000005996133 173291595 /nfs/dbraw/zinc/29/15/95/173291595.db2.gz GTVVDWODKSYESY-BYPYZUCNSA-N 0 0 200.198 -1.235 10 0 BAAERN CNC(=O)N[C@H]1C(=O)N(C)C(=O)N1C ZINC000005996134 173292469 /nfs/dbraw/zinc/29/24/69/173292469.db2.gz GTVVDWODKSYESY-SCSAIBSYSA-N 0 0 200.198 -1.235 10 0 BAAERN COC(=O)C1=CO[C@@H](O)[C@H]2[C@@H]1C=C[C@]2(O)CO ZINC000005996846 560204210 /nfs/dbraw/zinc/20/42/10/560204210.db2.gz CYFGAUDUKUUIEV-IALJFVCMSA-N 0 0 242.227 -1.083 10 0 biogenic,in-vitro BAAERN C[C@@H](OS(N)(=O)=O)[C@H](C)OS(N)(=O)=O 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NC(=O)c1ncnn1[C@@H](CO)OCCO ZINC000006119258 181314364 /nfs/dbraw/zinc/31/43/64/181314364.db2.gz QLWQRQDPDSUODR-RXMQYKEDSA-N 0 0 216.197 -2.123 10 0 BAAERN NC(=O)c1ncnn1[C@H](CO)OCCO ZINC000006119259 181314317 /nfs/dbraw/zinc/31/43/17/181314317.db2.gz QLWQRQDPDSUODR-YFKPBYRVSA-N 0 0 216.197 -2.123 10 0 BAAERN N=C(N)c1ncn([C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)n1 ZINC000006119260 181197159 /nfs/dbraw/zinc/19/71/59/181197159.db2.gz NHKZSTHOYNWEEZ-DJSMDIAISA-N 0 0 243.223 -2.826 10 0 BAAERN [NH3+][C@@H]1C=C(C(=O)[O-])O[C@H]([C@H](O)[C@H](O)CO)[C@@H]1O ZINC000006158052 342774305 /nfs/dbraw/zinc/77/43/05/342774305.db2.gz DLPBPEUAQGGZEN-OGSRJGSJSA-N 0 0 249.219 -3.244 10 0 BAAERN [NH3+][C@@H]1C=C(C(=O)[O-])O[C@H]([C@H](O)[C@H](O)CO)[C@H]1O ZINC000006158053 342774311 /nfs/dbraw/zinc/77/43/11/342774311.db2.gz DLPBPEUAQGGZEN-VFFADMPCSA-N 0 0 249.219 -3.244 10 0 BAAERN [NH3+][C@@H]1C=C(C(=O)[O-])O[C@@H]([C@H](O)[C@H](O)CO)[C@@H]1O ZINC000006158054 342774441 /nfs/dbraw/zinc/77/44/41/342774441.db2.gz 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/nfs/dbraw/zinc/20/15/61/323201561.db2.gz XOCCAGJZGBCJME-BOSCHMPASA-N 0 0 205.210 -2.050 10 0 BAAERN CC(=O)N[C@@H]1[C@@H](C)O[C@@H](O)[C@@H](O)[C@H]1O ZINC000013350133 187753835 /nfs/dbraw/zinc/75/38/35/187753835.db2.gz LMIZXKMXHCOVTQ-NDBSEGGWSA-N 0 0 205.210 -2.050 10 0 BAAERN [NH3+][C@@H](C[C@H]1CN2C(=O)C[C@H]2O1)C(=O)[O-] ZINC000013399323 560216307 /nfs/dbraw/zinc/21/63/07/560216307.db2.gz KCAIYJDHLVYANU-KZLJYQGOSA-N 0 0 200.194 -1.254 10 0 in-vitro BAAERN [NH3+][C@@H](C[C@@H]1CN2C(=O)C[C@H]2O1)C(=O)[O-] ZINC000013399327 187406681 /nfs/dbraw/zinc/40/66/81/187406681.db2.gz KCAIYJDHLVYANU-JCGDXUMPSA-N 0 0 200.194 -1.254 10 0 BAAERN [NH3+]CC[C@@H]1O[C@H]2CC(=O)N2[C@@H]1C(=O)[O-] ZINC000013399406 560216350 /nfs/dbraw/zinc/21/63/50/560216350.db2.gz BONQGFBLZGPXMG-QTSITTDLSA-N 0 0 200.194 -1.254 10 0 in-vitro BAAERN COC(=O)[C@@H]1/C(=C/CO)O[C@H]2CC(=O)N21 ZINC000013399617 342866754 /nfs/dbraw/zinc/86/67/54/342866754.db2.gz HTABQNQMGKGBDT-CHICJEOWSA-N 0 0 213.189 -1.007 10 0 BAAERN COC(=O)[C@@H]1/C(=C/CO)O[C@@H]2CC(=O)N21 ZINC000013399625 342866903 /nfs/dbraw/zinc/86/69/03/342866903.db2.gz HTABQNQMGKGBDT-RKCGRGOXSA-N 0 0 213.189 -1.007 10 0 BAAERN COC(=O)[C@H]1/C(=C/CO)O[C@@H]2CC(=O)N21 ZINC000013399629 398087925 /nfs/dbraw/zinc/08/79/25/398087925.db2.gz HTABQNQMGKGBDT-NDFJAXRBSA-N 0 0 213.189 -1.007 10 0 BAAERN Cc1cn2c(nc1=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@@H]12 ZINC000013425161 342866800 /nfs/dbraw/zinc/86/68/00/342866800.db2.gz WLLOAUCNUMYOQI-JAKMQLQISA-N 0 0 240.215 -1.437 10 0 BAAERN [NH3+][C@@H](CC[S@@](=O)C[C@@H]([NH3+])C(=O)[O-])C(=O)[O-] ZINC000013430863 384840968 /nfs/dbraw/zinc/84/09/68/384840968.db2.gz JNUGGJHCMRWUDV-HHHFGRRGSA-N 0 0 238.265 -2.051 10 0 BAAERN [NH3+][C@@H](CC[S@](=O)C[C@@H]([NH3+])C(=O)[O-])C(=O)[O-] ZINC000013430864 343088079 /nfs/dbraw/zinc/08/80/79/343088079.db2.gz JNUGGJHCMRWUDV-KULBSPAWSA-N 0 0 238.265 -2.051 10 0 BAAERN COC(=O)[C@]1(OC)C[C@H](O)[C@H](O)[C@H](CO)O1 ZINC000013435478 173839213 /nfs/dbraw/zinc/83/92/13/173839213.db2.gz PUXQJBPBWGJAMX-AZRUVXNYSA-N 0 0 236.220 -1.995 10 0 BAAERN COC(=O)[C@@]1(OC)C[C@H](O)[C@H](O)[C@H](CO)O1 ZINC000013435480 346948783 /nfs/dbraw/zinc/94/87/83/346948783.db2.gz PUXQJBPBWGJAMX-BMLSCUAFSA-N 0 0 236.220 -1.995 10 0 BAAERN COC(=O)[C@@]1(OC)C[C@@H](O)[C@H](O)[C@H](CO)O1 ZINC000013435483 362347966 /nfs/dbraw/zinc/34/79/66/362347966.db2.gz PUXQJBPBWGJAMX-UTSKPXGSSA-N 0 0 236.220 -1.995 10 0 BAAERN [NH3+][C@@H](CC[C@H](O)[C@H]([NH3+])C(=O)[O-])C(=O)[O-] ZINC000013438022 560216925 /nfs/dbraw/zinc/21/69/25/560216925.db2.gz JHMRHRMTDUWTBU-YUPRTTJUSA-N 0 0 206.198 -2.049 10 0 in-vitro BAAERN [NH3+][C@@H](CC[C@@H](O)[C@H]([NH3+])C(=O)[O-])C(=O)[O-] ZINC000013438024 560216860 /nfs/dbraw/zinc/21/68/60/560216860.db2.gz JHMRHRMTDUWTBU-LMVFSUKVSA-N 0 0 206.198 -2.049 10 0 in-vitro BAAERN CC(=O)N[C@H]1[C@@H](C)O[C@@H](O)[C@@H](NC(C)=O)[C@H]1O ZINC000013439097 362349898 /nfs/dbraw/zinc/34/98/98/362349898.db2.gz NRXWTRNYICXMBF-KXXBWZMNSA-N 0 0 246.263 -1.906 10 0 BAAERN CC(=O)N[C@H]1[C@H](C)O[C@@H](O)[C@@H](NC(C)=O)[C@H]1O ZINC000013439100 362349675 /nfs/dbraw/zinc/34/96/75/362349675.db2.gz NRXWTRNYICXMBF-NSGULZDFSA-N 0 0 246.263 -1.906 10 0 BAAERN NC(=O)c1ncn([C@@H]2O[C@@H](CO)[C@H](O)[C@@H]2O)n1 ZINC000013473647 181314296 /nfs/dbraw/zinc/31/42/96/181314296.db2.gz IWUCXVSUMQZMFG-KALNXVOASA-N 0 0 244.207 -3.012 10 0 BAAERN Cc1nc2[nH]c(=O)n(C)c(=O)c2[nH]c1=O ZINC000013480234 387428442 /nfs/dbraw/zinc/42/84/42/387428442.db2.gz AIXDXHOBNAWTCY-UHFFFAOYSA-N 0 0 208.177 -1.381 10 0 BAAERN C[C@H](O)[C@H](O)[C@H]1CNc2c([nH]c(N)nc2=O)N1 ZINC000013509296 177013836 /nfs/dbraw/zinc/01/38/36/177013836.db2.gz UUJCZDAMSPXYEU-RPDRRWSUSA-N 0 0 241.251 -1.700 10 0 BAAERN O=C1C=C([C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(=O)N1 ZINC000013514603 384850519 /nfs/dbraw/zinc/85/05/19/384850519.db2.gz FFLUMYXAPXARJP-XVFCMESISA-N 0 0 229.188 -2.949 10 0 BAAERN NCC(=O)NC(=O)CC[C@H]([NH3+])C(=O)[O-] ZINC000013514835 571702801 /nfs/dbraw/zinc/70/28/01/571702801.db2.gz WNDNXCYHNXBXNK-BYPYZUCNSA-N 0 0 203.198 -2.220 10 0 endogenous,in-man BAAERN N[C@@H](CO)C(=O)NC(=O)CC[C@H]([NH3+])C(=O)[O-] ZINC000013514843 571703096 /nfs/dbraw/zinc/70/30/96/571703096.db2.gz XSBSFWZOXUFADP-WHFBIAKZSA-N 0 0 233.224 -2.859 10 0 endogenous,in-man BAAERN CC(=O)O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O ZINC000013515037 362520814 /nfs/dbraw/zinc/52/08/14/362520814.db2.gz RXRFEELZASHOLV-RLMOJYMMSA-N 0 0 222.193 -2.651 10 0 BAAERN CC(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O ZINC000013515038 362520785 /nfs/dbraw/zinc/52/07/85/362520785.db2.gz RXRFEELZASHOLV-OMKQZNDVSA-N 0 0 222.193 -2.651 10 0 BAAERN CC(C)S[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O ZINC000013515366 167336191 /nfs/dbraw/zinc/33/61/91/167336191.db2.gz BPHPUYQFMNQIOC-QMGXLNLGSA-N 0 0 238.305 -1.072 10 0 BAAERN C[C@H]1[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1CO ZINC000013517226 362528942 /nfs/dbraw/zinc/52/89/42/362528942.db2.gz ROXGEZDIYLPSSX-SQEXRHODSA-N 0 0 242.231 -1.577 10 0 BAAERN CC(=O)N[C@@H](C[C@@H](O)CNC(N)=[NH2+])C(=O)[O-] ZINC000013517925 187307482 /nfs/dbraw/zinc/30/74/82/187307482.db2.gz JNUHPPCBTSKORP-RITPCOANSA-N 0 0 232.240 -2.190 10 0 BAAERN O=c1[nH]cc([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]1 ZINC000013519179 362536724 /nfs/dbraw/zinc/53/67/24/362536724.db2.gz PTJWIQPHWPFNBW-JWXFUTCRSA-N 0 0 244.203 -2.783 10 0 BAAERN C[C@@H](O)C(=O)C1=Nc2c([nH]c(N)nc2=O)NC1 ZINC000013522720 387493530 /nfs/dbraw/zinc/49/35/30/387493530.db2.gz VPVOXUSPXFPWBN-GSVOUGTGSA-N 0 0 237.219 -1.200 10 0 in-vitro BAAERN CC1(C)CN=C2NC(N)=NC(=O)[C@@]2(O)N1 ZINC000013526852 387495244 /nfs/dbraw/zinc/49/52/44/387495244.db2.gz QKOOVICOCLIIKH-MRVPVSSYSA-N 0 0 211.225 -2.100 10 0 BAAERN CC1(C)CN=C2NC(N)=NC(=O)[C@]2(O)N1 ZINC000013526856 387493321 /nfs/dbraw/zinc/49/33/21/387493321.db2.gz QKOOVICOCLIIKH-QMMMGPOBSA-N 0 0 211.225 -2.100 10 0 BAAERN [NH3+][C@@H](C(=O)[O-])[C@H](O)CC[C@H]([NH3+])C(=O)[O-] ZINC000013539064 560218982 /nfs/dbraw/zinc/21/89/82/560218982.db2.gz JHMRHRMTDUWTBU-VPENINKCSA-N 0 0 206.198 -2.049 10 0 in-vitro BAAERN C[C@H](NC(=O)[C@@H]1C[C@@H](O)C[NH2+]1)C(=O)[O-] ZINC000013541521 560219137 /nfs/dbraw/zinc/21/91/37/560219137.db2.gz PHMGRHJWVYZMPA-JKUQZMGJSA-N 0 0 202.210 -1.702 10 0 endogenous,in-vitro BAAERN C[C@H](O)[C@H]([NH3+])C(=O)N1CCC[C@H]1C(=O)[O-] ZINC000013542077 574413345 /nfs/dbraw/zinc/41/33/45/574413345.db2.gz QOLYAJSZHIJCTO-ACZMJKKPSA-N 0 0 216.237 -1.230 10 0 endogenous,in-vitro BAAERN CO[C@@H]1[C@@H](NC(C)=O)[C@H](O)O[C@H](CO)[C@H]1O ZINC000013542430 174907145 /nfs/dbraw/zinc/90/71/45/174907145.db2.gz SXGSBXSSPNINRW-JGKVKWKGSA-N 0 0 235.236 -2.424 10 0 in-vitro BAAERN CC(=O)N[C@H]1[C@H](N)O[C@H](CO)[C@@H](O)[C@H]1O ZINC000013542504 362614091 /nfs/dbraw/zinc/61/40/91/362614091.db2.gz MCGXOCXFFNKASF-UIAUGNHASA-N 0 0 220.225 -3.111 10 0 BAAERN CC(=O)N[C@H]1[C@H](N)O[C@@H](CO)[C@@H](O)[C@@H]1O ZINC000013542505 362614421 /nfs/dbraw/zinc/61/44/21/362614421.db2.gz MCGXOCXFFNKASF-SLBCVNJHSA-N 0 0 220.225 -3.111 10 0 BAAERN CC(=O)N[C@H]1[C@H](N)O[C@@H](CO)[C@@H](O)[C@H]1O ZINC000013542506 362614367 /nfs/dbraw/zinc/61/43/67/362614367.db2.gz MCGXOCXFFNKASF-FMGWEMOISA-N 0 0 220.225 -3.111 10 0 BAAERN C[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H](O)[C@@H]1O ZINC000013542754 362613879 /nfs/dbraw/zinc/61/38/79/362613879.db2.gz WUBAOANSQGKRHF-CCXZUQQUSA-N 0 0 228.204 -1.824 10 0 in-vitro,metabolite BAAERN C[C@@H]1O[C@H](n2ccc(=O)[nH]c2=O)[C@@H](O)[C@@H]1O ZINC000013542755 176485551 /nfs/dbraw/zinc/48/55/51/176485551.db2.gz WUBAOANSQGKRHF-UCVXFZOQSA-N 0 0 228.204 -1.824 10 0 in-vitro BAAERN CC(=O)N[C@@H]1C(=O)O[C@H]([C@H](O)CO)[C@@H]1O ZINC000013544260 188105809 /nfs/dbraw/zinc/10/58/09/188105809.db2.gz JYOPKUOOYNIILV-XZBKPIIZSA-N 0 0 219.193 -2.869 10 0 in-vitro BAAERN CS[C@@H]1O[C@@H](CO)[C@H](O)[C@H](O)[C@H]1O ZINC000013545120 343567196 /nfs/dbraw/zinc/56/71/96/343567196.db2.gz LZFNFLTVAMOOPJ-ZVPSTABDSA-N 0 0 210.251 -1.851 10 0 in-vitro BAAERN O=C1NCCCN1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000013546999 182799823 /nfs/dbraw/zinc/79/98/23/182799823.db2.gz RUEVGIQZRMULBN-WCTZXXKLSA-N 0 0 232.236 -2.159 10 0 BAAERN O=C1N[C@H](O)CCN1[C@H]1C[C@@H](O)[C@@H](CO)O1 ZINC000013547001 362627778 /nfs/dbraw/zinc/62/77/78/362627778.db2.gz RSRNLJYSWSSQMW-WCTZXXKLSA-N 0 0 232.236 -1.812 10 0 BAAERN O=C1N[C@@H](O)CCN1[C@H]1C[C@@H](O)[C@@H](CO)O1 ZINC000013547003 362627651 /nfs/dbraw/zinc/62/76/51/362627651.db2.gz RSRNLJYSWSSQMW-OOJXKGFFSA-N 0 0 232.236 -1.812 10 0 BAAERN O=c1ccn([C@@H]2O[C@H](CF)[C@@H](O)[C@H]2O)c(=O)[nH]1 ZINC000013547699 183005072 /nfs/dbraw/zinc/00/50/72/183005072.db2.gz JIWIXZJAAUQOCE-XVFCMESISA-N 0 0 246.194 -1.875 10 0 BAAERN CC(=O)N[C@H]1C[N@@H+]2CC[C@H](O)[C@@H]2[C@@H](O)[C@@H]1O ZINC000013547934 355854931 /nfs/dbraw/zinc/85/49/31/355854931.db2.gz IHKWXDCSAKJQKM-SRQGCSHVSA-N 0 0 230.264 -2.338 10 0 in-vitro BAAERN NC(=O)CC[C@@H](NC(=O)[C@@H]1CCC[NH2+]1)C(=O)[O-] ZINC000013549727 181226875 /nfs/dbraw/zinc/22/68/75/181226875.db2.gz SHAQGFGGJSLLHE-NKWVEPMBSA-N 0 0 243.263 -1.427 10 0 endogenous,in-man BAAERN NC(=O)CC[C@@H](NC(=O)[C@H]1CCC[NH2+]1)C(=O)[O-] ZINC000013549730 256662511 /nfs/dbraw/zinc/66/25/11/256662511.db2.gz SHAQGFGGJSLLHE-RNFRBKRXSA-N 0 0 243.263 -1.427 10 0 endogenous,in-man BAAERN CC[C@@H](C(N)=O)N1C[C@H](C(N)=O)CC1=O ZINC000013559065 170675875 /nfs/dbraw/zinc/67/58/75/170675875.db2.gz XHANQXOIRKMDHB-RITPCOANSA-N 0 0 213.237 -1.416 10 0 BAAERN Cn1c(=O)ccn(C[C@H]([NH3+])C(=O)[O-])c1=O ZINC000013677270 387988281 /nfs/dbraw/zinc/98/82/81/387988281.db2.gz OUAOUEYGUCVGCW-YFKPBYRVSA-N 0 0 213.193 -2.041 10 0 BAAERN OCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000013738166 560220269 /nfs/dbraw/zinc/22/02/69/560220269.db2.gz SMORULFPMBCEPX-JAJWTYFOSA-N 0 0 224.209 -3.205 10 0 biogenic,in-vitro BAAERN [NH3+][C@@H](Cn1cc(Cl)c(=O)[nH]c1=O)C(=O)[O-] ZINC000013766121 362803952 /nfs/dbraw/zinc/80/39/52/362803952.db2.gz HEHLSRRDKJVHOM-BYPYZUCNSA-N 0 0 233.611 -1.398 10 0 in-vitro BAAERN NC(N)=NNS(=O)(=O)c1cccc(N)c1 ZINC000013808156 181191807 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O=C([O-])[C@H](CO)NC(=O)[C@H]1C[C@H](O)C[NH2+]1 ZINC000034279056 574414222 /nfs/dbraw/zinc/41/42/22/574414222.db2.gz UVSBYUFDCGZIMR-JKUQZMGJSA-N 0 0 218.209 -2.729 10 0 endogenous,in-man BAAERN O=C([O-])[C@H](CO)NC(=O)[C@H]1C[C@@H](O)C[NH2+]1 ZINC000034279057 571750619 /nfs/dbraw/zinc/75/06/19/571750619.db2.gz UVSBYUFDCGZIMR-PBXRRBTRSA-N 0 0 218.209 -2.729 10 0 endogenous,in-man BAAERN CCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000034287768 169311874 /nfs/dbraw/zinc/31/18/74/169311874.db2.gz ITOWTHYPYGRTRL-SYHAXYEDSA-N 0 0 222.237 -1.787 10 0 BAAERN CC[C@@H](C)[C@H]([NH3+])C(=O)N[C@@H](CO)C(=O)[O-] ZINC000034294018 571750653 /nfs/dbraw/zinc/75/06/53/571750653.db2.gz TWVKGYNQQAUNRN-VQVTYTSYSA-N 0 0 218.253 -1.079 10 0 endogenous,in-man BAAERN CC[C@@H](C)[C@@H]([NH3+])C(=O)N[C@@H](CO)C(=O)[O-] ZINC000034294020 571750983 /nfs/dbraw/zinc/75/09/83/571750983.db2.gz TWVKGYNQQAUNRN-DSYKOEDSSA-N 0 0 218.253 -1.079 10 0 endogenous,in-man BAAERN CC[C@H](C)[C@@H]([NH3+])C(=O)N[C@@H](CO)C(=O)[O-] ZINC000034294022 171371054 /nfs/dbraw/zinc/37/10/54/171371054.db2.gz TWVKGYNQQAUNRN-LYFYHCNISA-N 0 0 218.253 -1.079 10 0 endogenous,in-man BAAERN CC(=O)N[C@H]1[C@@H](O)O[C@@H](CO)[C@@H](F)[C@H]1O ZINC000034319459 350467073 /nfs/dbraw/zinc/46/70/73/350467073.db2.gz QAPRNMNSFDDVPY-WCMLQCRESA-N 0 0 223.200 -2.100 10 0 BAAERN C[C@@H](O)C(=O)OCC(O)COC(=O)[C@@H](C)O ZINC000034321474 345821156 /nfs/dbraw/zinc/82/11/56/345821156.db2.gz AWFIRSLHMCZNDS-PHDIDXHHSA-N 0 0 236.220 -1.805 10 0 BAAERN C[C@H](O)C(=O)OCC(O)COC(=O)[C@H](C)O ZINC000034321475 345820903 /nfs/dbraw/zinc/82/09/03/345820903.db2.gz AWFIRSLHMCZNDS-WDSKDSINSA-N 0 0 236.220 -1.805 10 0 BAAERN C[C@H](O)[C@H]([NH3+])C(=O)N1CCC[C@@H]1C(=O)[O-] ZINC000034334763 177012934 /nfs/dbraw/zinc/01/29/34/177012934.db2.gz QOLYAJSZHIJCTO-XVMARJQXSA-N 0 0 216.237 -1.230 10 0 endogenous,in-man BAAERN C[C@H](O)[C@@H]([NH3+])C(=O)N1CCC[C@@H]1C(=O)[O-] ZINC000034334765 177006325 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AGHMVFHDCKRSTQ-ZCFIWIBFSA-N 0 0 242.322 -1.301 10 0 BAAERN COC(=O)CCNC(=O)[C@H](C)NC(N)=O ZINC000040412750 173558764 /nfs/dbraw/zinc/55/87/64/173558764.db2.gz LWHKZRSFNAIVRQ-YFKPBYRVSA-N 0 0 217.225 -1.278 10 0 BAAERN COC(=O)CCNC(=O)C1=NNC(=O)CC1 ZINC000040412883 173557298 /nfs/dbraw/zinc/55/72/98/173557298.db2.gz QQARCHOJPUITNL-UHFFFAOYSA-N 0 0 227.220 -1.068 10 0 BAAERN CCn1c(N)c(N(C)CCO)c(=O)[nH]c1=O ZINC000040415628 172145955 /nfs/dbraw/zinc/14/59/55/172145955.db2.gz UMPIMWMBVZZEMG-UHFFFAOYSA-N 0 0 228.252 -1.433 10 0 BAAERN NC(=O)CC[C@H]([NH3+])C(=O)N1CCC[C@@H]1C(=O)[O-] ZINC000040439671 181227593 /nfs/dbraw/zinc/22/75/93/181227593.db2.gz NJMYZEJORPYOTO-NKWVEPMBSA-N 0 0 243.263 -1.345 10 0 endogenous,in-man BAAERN NC(=O)CC[C@H]([NH3+])C(=O)N[C@@H](CO)C(=O)[O-] ZINC000040439673 181228277 /nfs/dbraw/zinc/22/82/77/181228277.db2.gz UKKNTTCNGZLJEX-WHFBIAKZSA-N 0 0 233.224 -2.859 10 0 endogenous,in-man BAAERN C[C@H](O)[C@H](NC(=O)[C@@H]([NH3+])CCC(N)=O)C(=O)[O-] ZINC000040439676 177013986 /nfs/dbraw/zinc/01/39/86/177013986.db2.gz HHSJMSCOLJVTCX-VPLCAKHXSA-N 0 0 247.251 -2.471 10 0 endogenous,in-vitro BAAERN C[C@H](O)[C@H](NC(=O)[C@H]1CCC[NH2+]1)C(=O)[O-] ZINC000040439692 574414692 /nfs/dbraw/zinc/41/46/92/574414692.db2.gz GVUVRRPYYDHHGK-XVMARJQXSA-N 0 0 216.237 -1.311 10 0 endogenous,in-vitro BAAERN C[C@@H](O)[C@H](NC(=O)[C@H]1CCC[NH2+]1)C(=O)[O-] ZINC000040439694 574414676 /nfs/dbraw/zinc/41/46/76/574414676.db2.gz GVUVRRPYYDHHGK-QYNIQEEDSA-N 0 0 216.237 -1.311 10 0 endogenous,in-vitro BAAERN CC[C@@H](C)[C@H](NC(=O)[C@@H]([NH3+])CO)C(=O)[O-] ZINC000040439698 571762068 /nfs/dbraw/zinc/76/20/68/571762068.db2.gz BXLYSRPHVMCOPS-VQVTYTSYSA-N 0 0 218.253 -1.079 10 0 endogenous,in-vitro BAAERN CC[C@H](C)[C@H](NC(=O)[C@@H]([NH3+])CO)C(=O)[O-] ZINC000040439700 171398563 /nfs/dbraw/zinc/39/85/63/171398563.db2.gz BXLYSRPHVMCOPS-ACZMJKKPSA-N 0 0 218.253 -1.079 10 0 endogenous,in-vitro BAAERN C[C@H](O)[C@H](NC(=O)[C@@H]([NH3+])CO)C(=O)[O-] ZINC000040439703 571761963 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[NH3+]CC(=O)NCC(=O)N1CSC[C@H]1C(=O)[O-] ZINC000040469393 181352163 /nfs/dbraw/zinc/35/21/63/181352163.db2.gz OSWYIASOAVNGSA-YFKPBYRVSA-N 0 0 247.276 -1.953 10 0 BAAERN O=C([O-])CCNC(=O)[C@@H]1C[C@H](O)C[NH2+]1 ZINC000040469461 182445880 /nfs/dbraw/zinc/44/58/80/182445880.db2.gz GMSDHOVKGNDICH-WDSKDSINSA-N 0 0 202.210 -1.700 10 0 BAAERN O=C([O-])CCNC(=O)[C@H]1C[C@@H](O)C[NH2+]1 ZINC000040469464 182447011 /nfs/dbraw/zinc/44/70/11/182447011.db2.gz GMSDHOVKGNDICH-PHDIDXHHSA-N 0 0 202.210 -1.700 10 0 BAAERN O=C([O-])[C@H]1CCCN1C(=O)[C@@H]1C[C@H](O)C[NH2+]1 ZINC000040470269 571761852 /nfs/dbraw/zinc/76/18/52/571761852.db2.gz GIOMWAZJQDYWEU-BIIVOSGPSA-N 0 0 228.248 -1.215 10 0 endogenous,in-man BAAERN O=C([O-])[C@@H]1CCCN1C(=O)[C@@H]1C[C@H](O)C[NH2+]1 ZINC000040470270 574414687 /nfs/dbraw/zinc/41/46/87/574414687.db2.gz GIOMWAZJQDYWEU-FXQIFTODSA-N 0 0 228.248 -1.215 10 0 endogenous,in-man BAAERN O=C([O-])[C@H]1CCCN1C(=O)[C@H]1C[C@H](O)C[NH2+]1 ZINC000040470271 571761902 /nfs/dbraw/zinc/76/19/02/571761902.db2.gz GIOMWAZJQDYWEU-XLPZGREQSA-N 0 0 228.248 -1.215 10 0 endogenous,in-man BAAERN O=C([O-])[C@@H]1CCCN1C(=O)[C@H]1C[C@H](O)C[NH2+]1 ZINC000040470272 574414697 /nfs/dbraw/zinc/41/46/97/574414697.db2.gz GIOMWAZJQDYWEU-RNJXMRFFSA-N 0 0 228.248 -1.215 10 0 endogenous,in-man BAAERN [NH3+]CCCC(=O)N1C[C@@H](O)C[C@H]1C(=O)[O-] ZINC000040470453 181371680 /nfs/dbraw/zinc/37/16/80/181371680.db2.gz KJYVRNRVIFPQFP-BQBZGAKWSA-N 0 0 216.237 -1.228 10 0 BAAERN [NH3+]CCCC(=O)N1C[C@H](O)C[C@H]1C(=O)[O-] ZINC000040470454 181371625 /nfs/dbraw/zinc/37/16/25/181371625.db2.gz KJYVRNRVIFPQFP-RQJHMYQMSA-N 0 0 216.237 -1.228 10 0 BAAERN [NH3+]CCCC(=O)N1C[C@@H](O)C[C@@H]1C(=O)[O-] ZINC000040470455 181371224 /nfs/dbraw/zinc/37/12/24/181371224.db2.gz KJYVRNRVIFPQFP-NKWVEPMBSA-N 0 0 216.237 -1.228 10 0 BAAERN [NH3+]CCCC(=O)N1C[C@H](O)C[C@@H]1C(=O)[O-] ZINC000040470456 181371107 /nfs/dbraw/zinc/37/11/07/181371107.db2.gz KJYVRNRVIFPQFP-RNFRBKRXSA-N 0 0 216.237 -1.228 10 0 BAAERN [NH3+]CCC(=O)N1C[C@@H](O)C[C@H]1C(=O)[O-] ZINC000040470457 181366232 /nfs/dbraw/zinc/36/62/32/181366232.db2.gz RCRMVXRNRLGWAF-WDSKDSINSA-N 0 0 202.210 -1.618 10 0 BAAERN [NH3+]CCC(=O)N1C[C@H](O)C[C@H]1C(=O)[O-] ZINC000040470458 181366933 /nfs/dbraw/zinc/36/69/33/181366933.db2.gz RCRMVXRNRLGWAF-RITPCOANSA-N 0 0 202.210 -1.618 10 0 BAAERN [NH3+]CCC(=O)N1C[C@@H](O)C[C@@H]1C(=O)[O-] ZINC000040470459 181366604 /nfs/dbraw/zinc/36/66/04/181366604.db2.gz RCRMVXRNRLGWAF-NTSWFWBYSA-N 0 0 202.210 -1.618 10 0 BAAERN [NH3+]CCC(=O)N1C[C@H](O)C[C@@H]1C(=O)[O-] ZINC000040470460 181366619 /nfs/dbraw/zinc/36/66/19/181366619.db2.gz RCRMVXRNRLGWAF-PHDIDXHHSA-N 0 0 202.210 -1.618 10 0 BAAERN C[C@H]([NH3+])C(=O)N1C[C@H](O)C[C@@H]1C(=O)[O-] ZINC000040470477 357960026 /nfs/dbraw/zinc/96/00/26/357960026.db2.gz KYHSUPXEBSYFGK-KVQBGUIXSA-N 0 0 202.210 -1.620 10 0 endogenous,in-man BAAERN C[C@@H]([NH3+])C(=O)N1C[C@H](O)C[C@@H]1C(=O)[O-] ZINC000040470478 571762664 /nfs/dbraw/zinc/76/26/64/571762664.db2.gz KYHSUPXEBSYFGK-HSUXUTPPSA-N 0 0 202.210 -1.620 10 0 endogenous,in-man BAAERN C[C@H]([NH3+])C(=O)N1C[C@@H](O)C[C@@H]1C(=O)[O-] ZINC000040470479 357959764 /nfs/dbraw/zinc/95/97/64/357959764.db2.gz KYHSUPXEBSYFGK-HCWXCVPCSA-N 0 0 202.210 -1.620 10 0 endogenous,in-man BAAERN C[C@@H]([NH3+])C(=O)N1C[C@@H](O)C[C@@H]1C(=O)[O-] ZINC000040470480 571762611 /nfs/dbraw/zinc/76/26/11/571762611.db2.gz KYHSUPXEBSYFGK-NGJCXOISSA-N 0 0 202.210 -1.620 10 0 endogenous,in-man BAAERN C[NH2+]CC(=O)N1C[C@H](O)C[C@@H]1C(=O)[O-] ZINC000040470485 173328182 /nfs/dbraw/zinc/32/81/82/173328182.db2.gz VMNDHIBZWRPYPC-PHDIDXHHSA-N 0 0 202.210 -1.748 10 0 BAAERN C[NH2+]CC(=O)N1C[C@@H](O)C[C@@H]1C(=O)[O-] ZINC000040470486 173327732 /nfs/dbraw/zinc/32/77/32/173327732.db2.gz VMNDHIBZWRPYPC-NTSWFWBYSA-N 0 0 202.210 -1.748 10 0 BAAERN C[NH2+]CC(=O)N1C[C@H](O)C[C@H]1C(=O)[O-] ZINC000040470487 173327490 /nfs/dbraw/zinc/32/74/90/173327490.db2.gz VMNDHIBZWRPYPC-RITPCOANSA-N 0 0 202.210 -1.748 10 0 BAAERN C[NH2+]CC(=O)N1C[C@@H](O)C[C@H]1C(=O)[O-] ZINC000040470488 173327547 /nfs/dbraw/zinc/32/75/47/173327547.db2.gz VMNDHIBZWRPYPC-WDSKDSINSA-N 0 0 202.210 -1.748 10 0 BAAERN [NH3+]CC(=O)NCC(=O)N1C[C@@H](O)C[C@H]1C(=O)[O-] ZINC000040470609 181351899 /nfs/dbraw/zinc/35/18/99/181351899.db2.gz OOVDDBXADUBLSD-WDSKDSINSA-N 0 0 245.235 -2.892 10 0 BAAERN [NH3+]CC(=O)NCC(=O)N1C[C@H](O)C[C@H]1C(=O)[O-] ZINC000040470610 181351185 /nfs/dbraw/zinc/35/11/85/181351185.db2.gz OOVDDBXADUBLSD-RITPCOANSA-N 0 0 245.235 -2.892 10 0 BAAERN [NH3+]CC(=O)NCC(=O)N1C[C@@H](O)C[C@@H]1C(=O)[O-] ZINC000040470611 181352475 /nfs/dbraw/zinc/35/24/75/181352475.db2.gz OOVDDBXADUBLSD-NTSWFWBYSA-N 0 0 245.235 -2.892 10 0 BAAERN [NH3+]CC(=O)NCC(=O)N1C[C@H](O)C[C@@H]1C(=O)[O-] ZINC000040470612 181351271 /nfs/dbraw/zinc/35/12/71/181351271.db2.gz OOVDDBXADUBLSD-PHDIDXHHSA-N 0 0 245.235 -2.892 10 0 BAAERN C[C@H]([NH3+])C(=O)N1C[C@H](O)C[C@H]1C(=O)[O-] ZINC000040470645 574414690 /nfs/dbraw/zinc/41/46/90/574414690.db2.gz KYHSUPXEBSYFGK-JKUQZMGJSA-N 0 0 202.210 -1.620 10 0 endogenous,in-vitro BAAERN C[C@H]([NH3+])C(=O)N1C[C@@H](O)C[C@H]1C(=O)[O-] ZINC000040470646 574414680 /nfs/dbraw/zinc/41/46/80/574414680.db2.gz KYHSUPXEBSYFGK-ZLUOBGJFSA-N 0 0 202.210 -1.620 10 0 endogenous,in-vitro BAAERN C[C@H](O)[C@@H](NC(=O)[C@@H]1CCC[NH2+]1)C(=O)[O-] ZINC000040470820 571762614 /nfs/dbraw/zinc/76/26/14/571762614.db2.gz GVUVRRPYYDHHGK-LYFYHCNISA-N 0 0 216.237 -1.311 10 0 endogenous,in-man BAAERN C[C@@H](O)[C@@H](NC(=O)[C@@H]1CCC[NH2+]1)C(=O)[O-] ZINC000040470821 571762580 /nfs/dbraw/zinc/76/25/80/571762580.db2.gz GVUVRRPYYDHHGK-DSYKOEDSSA-N 0 0 216.237 -1.311 10 0 endogenous,in-man BAAERN C[C@H](O)[C@H](NC(=O)C1CC[NH2+]CC1)C(=O)[O-] ZINC000040470822 177014017 /nfs/dbraw/zinc/01/40/17/177014017.db2.gz VUAFHGNMCMSDLA-XPUUQOCRSA-N 0 0 230.264 -1.064 10 0 BAAERN C[C@H](O)[C@@H](NC(=O)C1CC[NH2+]CC1)C(=O)[O-] ZINC000040470824 177007404 /nfs/dbraw/zinc/00/74/04/177007404.db2.gz VUAFHGNMCMSDLA-POYBYMJQSA-N 0 0 230.264 -1.064 10 0 BAAERN C[C@H](O)[C@H](NC(=O)[C@@H]1C[C@H](O)C[NH2+]1)C(=O)[O-] ZINC000040470922 574414714 /nfs/dbraw/zinc/41/47/14/574414714.db2.gz HBWOJLKKRRLNRN-AXMZGBSTSA-N 0 0 232.236 -2.341 10 0 endogenous,in-man BAAERN CC(C)[C@H](NC(=O)[C@@H]1C[C@H](O)C[NH2+]1)C(=O)[O-] ZINC000040471397 574414763 /nfs/dbraw/zinc/41/47/63/574414763.db2.gz OBSIPTVJSOCDLZ-FXQIFTODSA-N 0 0 230.264 -1.065 10 0 endogenous,in-man BAAERN CC(C)[C@H](NC(=O)[C@H]1C[C@H](O)C[NH2+]1)C(=O)[O-] ZINC000040471399 574414773 /nfs/dbraw/zinc/41/47/73/574414773.db2.gz OBSIPTVJSOCDLZ-RNJXMRFFSA-N 0 0 230.264 -1.065 10 0 endogenous,in-man BAAERN C[C@H](NC(=O)[C@@H]1C[C@H](O)C[NH2+]1)C(=O)[O-] ZINC000040471767 574414764 /nfs/dbraw/zinc/41/47/64/574414764.db2.gz PHMGRHJWVYZMPA-ZLUOBGJFSA-N 0 0 202.210 -1.702 10 0 endogenous,in-man BAAERN C[C@H](NC(=O)[C@H]1C[C@H](O)C[NH2+]1)C(=O)[O-] ZINC000040471770 574414760 /nfs/dbraw/zinc/41/47/60/574414760.db2.gz PHMGRHJWVYZMPA-HCWXCVPCSA-N 0 0 202.210 -1.702 10 0 endogenous,in-man BAAERN NC(=O)C[C@@H](NC(=O)[C@H]1CCC[NH2+]1)C(=O)[O-] ZINC000040472563 571763241 /nfs/dbraw/zinc/76/32/41/571763241.db2.gz JQOHKCDMINQZRV-PHDIDXHHSA-N 0 0 229.236 -1.817 10 0 endogenous,in-man BAAERN NC(=O)C[C@@H](NC(=O)[C@@H]1CCC[NH2+]1)C(=O)[O-] ZINC000040472564 571763277 /nfs/dbraw/zinc/76/32/77/571763277.db2.gz JQOHKCDMINQZRV-NTSWFWBYSA-N 0 0 229.236 -1.817 10 0 endogenous,in-man BAAERN CC(C)[C@@H]([NH3+])C(=O)N[C@@H](CC(N)=O)C(=O)[O-] ZINC000040472594 571763205 /nfs/dbraw/zinc/76/32/05/571763205.db2.gz WITCOKQIPFWQQD-CAHLUQPWSA-N 0 0 231.252 -1.586 10 0 endogenous,in-man BAAERN CC(C)[C@H]([NH3+])C(=O)N[C@H](CC(N)=O)C(=O)[O-] ZINC000040472595 571763249 /nfs/dbraw/zinc/76/32/49/571763249.db2.gz WITCOKQIPFWQQD-VDTYLAMSSA-N 0 0 231.252 -1.586 10 0 endogenous,in-man BAAERN CC(C)[C@@H]([NH3+])C(=O)N[C@H](CC(N)=O)C(=O)[O-] ZINC000040472596 571763268 /nfs/dbraw/zinc/76/32/68/571763268.db2.gz WITCOKQIPFWQQD-IYSWYEEDSA-N 0 0 231.252 -1.586 10 0 endogenous,in-man BAAERN NC(=O)C[C@H](NC(=O)[C@@H]1C[C@H](O)C[NH2+]1)C(=O)[O-] ZINC000040472635 574414775 /nfs/dbraw/zinc/41/47/75/574414775.db2.gz GUZRMGFLLJQHCW-ZLUOBGJFSA-N 0 0 245.235 -2.846 10 0 endogenous,in-man BAAERN NC(=O)C[C@H](NC(=O)[C@@H]1C[C@@H](O)C[NH2+]1)C(=O)[O-] ZINC000040472636 571763133 /nfs/dbraw/zinc/76/31/33/571763133.db2.gz GUZRMGFLLJQHCW-SRQIZXRXSA-N 0 0 245.235 -2.846 10 0 endogenous,in-man BAAERN NC(=O)C[C@H](NC(=O)[C@H]1C[C@H](O)C[NH2+]1)C(=O)[O-] ZINC000040472637 574414783 /nfs/dbraw/zinc/41/47/83/574414783.db2.gz GUZRMGFLLJQHCW-JKUQZMGJSA-N 0 0 245.235 -2.846 10 0 endogenous,in-man BAAERN NC(=O)C[C@H](NC(=O)[C@H]1C[C@@H](O)C[NH2+]1)C(=O)[O-] ZINC000040472638 571763275 /nfs/dbraw/zinc/76/32/75/571763275.db2.gz GUZRMGFLLJQHCW-PBXRRBTRSA-N 0 0 245.235 -2.846 10 0 endogenous,in-man BAAERN CC[C@H](C)[C@H]([NH3+])C(=O)N[C@H](CC(N)=O)C(=O)[O-] ZINC000040472705 574414781 /nfs/dbraw/zinc/41/47/81/574414781.db2.gz HZYHBDVRCBDJJV-BBVRLYRLSA-N 0 0 245.279 -1.195 10 0 endogenous,in-vitro BAAERN O=C([O-])[C@H](CO)NC(=O)C1CC[NH2+]CC1 ZINC000040472984 182285975 /nfs/dbraw/zinc/28/59/75/182285975.db2.gz HKENZPONICLFNX-ZETCQYMHSA-N 0 0 216.237 -1.452 10 0 BAAERN O=C([O-])[C@@H](CO)NC(=O)C1CC[NH2+]CC1 ZINC000040472985 182323377 /nfs/dbraw/zinc/32/33/77/182323377.db2.gz HKENZPONICLFNX-SSDOTTSWSA-N 0 0 216.237 -1.452 10 0 BAAERN O=C([O-])[C@H](CO)NC(=O)[C@H]1CCC[NH2+]C1 ZINC000040472987 182286361 /nfs/dbraw/zinc/28/63/61/182286361.db2.gz AIOXQYQZBIBFBT-BQBZGAKWSA-N 0 0 216.237 -1.452 10 0 BAAERN O=C([O-])[C@@H](CO)NC(=O)[C@H]1CCC[NH2+]C1 ZINC000040472991 182323767 /nfs/dbraw/zinc/32/37/67/182323767.db2.gz AIOXQYQZBIBFBT-NKWVEPMBSA-N 0 0 216.237 -1.452 10 0 BAAERN O=C([O-])[C@@H](CO)NC(=O)[C@@H]1CCC[NH2+]C1 ZINC000040472993 182323270 /nfs/dbraw/zinc/32/32/70/182323270.db2.gz AIOXQYQZBIBFBT-RNFRBKRXSA-N 0 0 216.237 -1.452 10 0 BAAERN O=C([O-])[C@H](CO)NC(=O)[C@H]1CCCC[NH2+]1 ZINC000040472996 182526146 /nfs/dbraw/zinc/52/61/46/182526146.db2.gz PIONCDRBZOOYNW-RQJHMYQMSA-N 0 0 216.237 -1.310 10 0 BAAERN O=C([O-])[C@@H](CO)NC(=O)[C@@H]1CCCC[NH2+]1 ZINC000040472998 182323950 /nfs/dbraw/zinc/32/39/50/182323950.db2.gz PIONCDRBZOOYNW-NKWVEPMBSA-N 0 0 216.237 -1.310 10 0 BAAERN CC[C@H](C)[C@H]([NH3+])C(=O)N[C@H](CO)C(=O)[O-] ZINC000040473192 574414789 /nfs/dbraw/zinc/41/47/89/574414789.db2.gz TWVKGYNQQAUNRN-XVMARJQXSA-N 0 0 218.253 -1.079 10 0 endogenous,in-vitro BAAERN NC(=O)c1ncn([C@H]2O[C@@H](CO)[C@H](O)[C@H]2O)n1 ZINC000040479339 373297380 /nfs/dbraw/zinc/29/73/80/373297380.db2.gz IWUCXVSUMQZMFG-UOPPWDSKSA-N 0 0 244.207 -3.012 10 0 BAAERN C[NH2+]CC(=O)N1C[C@H](OC)C[C@@H]1C(=O)[O-] ZINC000040480412 173327480 /nfs/dbraw/zinc/32/74/80/173327480.db2.gz CEOKMPHFCPAFCV-RNFRBKRXSA-N 0 0 216.237 -1.094 10 0 BAAERN C[NH2+]CC(=O)N1C[C@@H](OC)C[C@@H]1C(=O)[O-] ZINC000040480414 173327844 /nfs/dbraw/zinc/32/78/44/173327844.db2.gz CEOKMPHFCPAFCV-NKWVEPMBSA-N 0 0 216.237 -1.094 10 0 BAAERN C[NH2+]CC(=O)N1C[C@H](OC)C[C@H]1C(=O)[O-] ZINC000040480416 173327507 /nfs/dbraw/zinc/32/75/07/173327507.db2.gz CEOKMPHFCPAFCV-RQJHMYQMSA-N 0 0 216.237 -1.094 10 0 BAAERN C[NH2+]CC(=O)N1C[C@@H](OC)C[C@H]1C(=O)[O-] ZINC000040480419 173327616 /nfs/dbraw/zinc/32/76/16/173327616.db2.gz CEOKMPHFCPAFCV-BQBZGAKWSA-N 0 0 216.237 -1.094 10 0 BAAERN [NH3+]CC(=O)N1CCN(CC(=O)[O-])CC1 ZINC000040482583 181349319 /nfs/dbraw/zinc/34/93/19/181349319.db2.gz SXYQTVNHWVFRGD-UHFFFAOYSA-N 0 0 201.226 -1.826 10 0 BAAERN C[C@H]([NH3+])C(=O)N1CCN(CC(=O)[O-])CC1 ZINC000040482596 176747396 /nfs/dbraw/zinc/74/73/96/176747396.db2.gz CICZLCJKMBLIAD-ZETCQYMHSA-N 0 0 215.253 -1.438 10 0 BAAERN C[C@@H]([NH3+])C(=O)N1CCN(CC(=O)[O-])CC1 ZINC000040482597 175794704 /nfs/dbraw/zinc/79/47/04/175794704.db2.gz CICZLCJKMBLIAD-SSDOTTSWSA-N 0 0 215.253 -1.438 10 0 BAAERN [NH3+]CC(=O)N1CCN(CCC(=O)[O-])CC1 ZINC000040482668 181350425 /nfs/dbraw/zinc/35/04/25/181350425.db2.gz ZAVXIJHYZOPPAZ-UHFFFAOYSA-N 0 0 215.253 -1.436 10 0 BAAERN C[C@H]([NH3+])C(=O)N1CCN(CCC(=O)[O-])CC1 ZINC000040482679 176747534 /nfs/dbraw/zinc/74/75/34/176747534.db2.gz NCRGXYYKWAHTRU-QMMMGPOBSA-N 0 0 229.280 -1.048 10 0 BAAERN C[C@@H]([NH3+])C(=O)N1CCN(CCC(=O)[O-])CC1 ZINC000040482680 175795272 /nfs/dbraw/zinc/79/52/72/175795272.db2.gz NCRGXYYKWAHTRU-MRVPVSSYSA-N 0 0 229.280 -1.048 10 0 BAAERN O=C([O-])CN(C(=O)[C@@H]1C[C@@H](O)C[NH2+]1)C1CC1 ZINC000040485198 182459096 /nfs/dbraw/zinc/45/90/96/182459096.db2.gz RJHFQFKFSLOXDU-SFYZADRCSA-N 0 0 228.248 -1.215 10 0 BAAERN C[C@@H]([NH3+])C(=O)N1C[C@H](O)C[C@H]1C(=O)[O-] ZINC000040486912 398330249 /nfs/dbraw/zinc/33/02/49/398330249.db2.gz KYHSUPXEBSYFGK-PBXRRBTRSA-N 0 0 202.210 -1.620 10 0 BAAERN C[C@@H]([NH3+])C(=O)N1C[C@@H](O)C[C@H]1C(=O)[O-] ZINC000040486913 398330276 /nfs/dbraw/zinc/33/02/76/398330276.db2.gz KYHSUPXEBSYFGK-SRQIZXRXSA-N 0 0 202.210 -1.620 10 0 BAAERN O=C([O-])[C@@H]1C[C@H](O)CN1C(=O)[C@@H]1C[C@H](O)C[NH2+]1 ZINC000040486938 574414780 /nfs/dbraw/zinc/41/47/80/574414780.db2.gz HXWNRESJYUCPRA-XAMCCFCMSA-N 0 0 244.247 -2.244 10 0 endogenous,in-vitro BAAERN O=C([O-])[C@@H]1C[C@H](O)CN1C(=O)[C@H]1C[C@H](O)C[NH2+]1 ZINC000040486940 574414801 /nfs/dbraw/zinc/41/48/01/574414801.db2.gz HXWNRESJYUCPRA-HSNKUXOKSA-N 0 0 244.247 -2.244 10 0 endogenous,in-vitro BAAERN CC(C)[C@H](NC(=O)[C@@H]1C[C@@H](O)C[NH2+]1)C(=O)[O-] ZINC000040486983 571763727 /nfs/dbraw/zinc/76/37/27/571763727.db2.gz OBSIPTVJSOCDLZ-CSMHCCOUSA-N 0 0 230.264 -1.065 10 0 endogenous,in-vitro BAAERN CC(C)[C@H](NC(=O)[C@H]1C[C@@H](O)C[NH2+]1)C(=O)[O-] ZINC000040486984 571764079 /nfs/dbraw/zinc/76/40/79/571764079.db2.gz OBSIPTVJSOCDLZ-PRJMDXOYSA-N 0 0 230.264 -1.065 10 0 endogenous,in-vitro BAAERN O=C([O-])[C@@H]1CCCN1C(=O)[C@@H]1C[C@@H](O)C[NH2+]1 ZINC000040486991 571764045 /nfs/dbraw/zinc/76/40/45/571764045.db2.gz GIOMWAZJQDYWEU-CSMHCCOUSA-N 0 0 228.248 -1.215 10 0 endogenous,in-vitro BAAERN O=C([O-])[C@@H]1CCCN1C(=O)[C@H]1C[C@@H](O)C[NH2+]1 ZINC000040486992 571764000 /nfs/dbraw/zinc/76/40/00/571764000.db2.gz GIOMWAZJQDYWEU-PRJMDXOYSA-N 0 0 228.248 -1.215 10 0 endogenous,in-vitro BAAERN C[C@H](NC(=O)[C@H]1C[C@@H](O)C[NH2+]1)C(=O)[O-] ZINC000040487012 571763873 /nfs/dbraw/zinc/76/38/73/571763873.db2.gz PHMGRHJWVYZMPA-KVQBGUIXSA-N 0 0 202.210 -1.702 10 0 endogenous,in-vitro BAAERN CC[C@@H](C)[C@H]([NH3+])C(=O)N[C@H](CC(N)=O)C(=O)[O-] ZINC000040490722 574414832 /nfs/dbraw/zinc/41/48/32/574414832.db2.gz HZYHBDVRCBDJJV-JKMUOGBPSA-N 0 0 245.279 -1.195 10 0 endogenous,in-vitro BAAERN CC[C@@H](C)[C@H]([NH3+])C(=O)N[C@H](CO)C(=O)[O-] ZINC000040490723 574414816 /nfs/dbraw/zinc/41/48/16/574414816.db2.gz TWVKGYNQQAUNRN-QYNIQEEDSA-N 0 0 218.253 -1.079 10 0 endogenous,in-vitro BAAERN Nc1nc(=O)n(COCCO)cc1F ZINC000040505764 181779289 /nfs/dbraw/zinc/77/92/89/181779289.db2.gz DEMQOMBBYNGFQQ-UHFFFAOYSA-N 0 0 203.173 -1.069 10 0 BAAERN Cn1nc(-n2cnc(N)n2)c(=O)n(C)c1=O ZINC000040516903 180801072 /nfs/dbraw/zinc/80/10/72/180801072.db2.gz CUIYJAXTKRMTDB-UHFFFAOYSA-N 0 0 223.196 -2.358 10 0 BAAERN CN1CCN(N[C@@H]2CCS(=O)(=O)C2)CC1 ZINC000040537736 173093048 /nfs/dbraw/zinc/09/30/48/173093048.db2.gz FTUGUTCGMZLVEN-SECBINFHSA-N 0 0 233.337 -1.075 10 0 BAAERN CN1CCN(N[C@H]2CCS(=O)(=O)C2)CC1 ZINC000040537737 173091852 /nfs/dbraw/zinc/09/18/52/173091852.db2.gz FTUGUTCGMZLVEN-VIFPVBQESA-N 0 0 233.337 -1.075 10 0 BAAERN CN1C(=O)CO[C@@H]2CS(=O)(=O)C[C@@H]21 ZINC000040537809 172964002 /nfs/dbraw/zinc/96/40/02/172964002.db2.gz JAKBWPZDNBXPQU-NTSWFWBYSA-N 0 0 205.235 -1.359 10 0 BAAERN O=C1CNCCN1[C@@H]1CCS(=O)(=O)C1 ZINC000040537816 342968517 /nfs/dbraw/zinc/96/85/17/342968517.db2.gz KNWPOPFOIJRDCG-SSDOTTSWSA-N 0 0 218.278 -1.395 10 0 BAAERN O=C1CNCCN1[C@H]1CCS(=O)(=O)C1 ZINC000040537817 342968318 /nfs/dbraw/zinc/96/83/18/342968318.db2.gz KNWPOPFOIJRDCG-ZETCQYMHSA-N 0 0 218.278 -1.395 10 0 BAAERN CO[C@H]1C[NH2+][C@H](C(=O)NCC(=O)[O-])C1 ZINC000040636872 174899725 /nfs/dbraw/zinc/89/97/25/174899725.db2.gz PGKPNXHLJNGTHG-RITPCOANSA-N 0 0 202.210 -1.436 10 0 BAAERN CO[C@@H]1C[NH2+][C@H](C(=O)N(C)CC(=O)[O-])C1 ZINC000040636890 174770632 /nfs/dbraw/zinc/77/06/32/174770632.db2.gz LFGOKERDCOTUSH-BQBZGAKWSA-N 0 0 216.237 -1.094 10 0 BAAERN CO[C@H]1C[NH2+][C@H](C(=O)N(C)CC(=O)[O-])C1 ZINC000040636892 174899342 /nfs/dbraw/zinc/89/93/42/174899342.db2.gz LFGOKERDCOTUSH-RQJHMYQMSA-N 0 0 216.237 -1.094 10 0 BAAERN C[N@@H+]1CCC[C@H](Nc2n[nH]c(=O)[n-]c2=O)C1 ZINC000040673479 173045968 /nfs/dbraw/zinc/04/59/68/173045968.db2.gz SYBDOZPNLREMPJ-LURJTMIESA-N 0 0 225.252 -1.036 10 0 BAAERN C[N@@H+]1CCC[C@@H](Nc2n[nH]c(=O)[n-]c2=O)C1 ZINC000040673480 173023282 /nfs/dbraw/zinc/02/32/82/173023282.db2.gz SYBDOZPNLREMPJ-ZCFIWIBFSA-N 0 0 225.252 -1.036 10 0 BAAERN CC(C)(NC(=O)Cn1cc(N)cn1)C(N)=O ZINC000040673846 187601657 /nfs/dbraw/zinc/60/16/57/187601657.db2.gz KLMATIONIJUGRH-UHFFFAOYSA-N 0 0 225.252 -1.155 10 0 BAAERN CC(C)(NS(=O)(=O)c1c[nH]nc1N)C(N)=O ZINC000040673970 187264182 /nfs/dbraw/zinc/26/41/82/187264182.db2.gz DNQPEIOBVHUCPS-UHFFFAOYSA-N 0 0 247.280 -1.466 10 0 BAAERN CC(C)(N[C@@H]1CS(=O)(=O)C[C@@H]1O)C(N)=O ZINC000040675048 188497926 /nfs/dbraw/zinc/49/79/26/188497926.db2.gz IMROFQXMLKMUMB-RITPCOANSA-N 0 0 236.293 -2.002 10 0 BAAERN CC(C)(N[C@@H]1CS(=O)(=O)C[C@H]1O)C(N)=O ZINC000040675050 187284630 /nfs/dbraw/zinc/28/46/30/187284630.db2.gz IMROFQXMLKMUMB-PHDIDXHHSA-N 0 0 236.293 -2.002 10 0 BAAERN Nc1ncnc(N2CCN(CCO)CC2)c1N ZINC000040723763 132348539 /nfs/dbraw/zinc/34/85/39/132348539.db2.gz SLKKMQBUGQEPSH-UHFFFAOYSA-N 0 0 238.295 -1.245 10 0 BAAERN Nc1c(=O)[nH]cnc1N1CCN(CCO)CC1 ZINC000040734517 132348581 /nfs/dbraw/zinc/34/85/81/132348581.db2.gz BTANYJLZSJHDSM-UHFFFAOYSA-N 0 0 239.279 -1.534 10 0 BAAERN O=C([C@H]1CCCO1)N(CCO)CCO ZINC000040751268 182636069 /nfs/dbraw/zinc/63/60/69/182636069.db2.gz ZPIRUQSDMOUZPR-MRVPVSSYSA-N 0 0 203.238 -1.021 10 0 BAAERN NC(=O)c1nnc(-n2cc(CO)nn2)[nH]1 ZINC000040763077 181312678 /nfs/dbraw/zinc/31/26/78/181312678.db2.gz LHGSLPSURICRSJ-UHFFFAOYSA-N 0 0 209.169 -2.023 10 0 BAAERN NC(=O)C[C@@H](N)C(=O)NCCOCCO ZINC000040830896 181242188 /nfs/dbraw/zinc/24/21/88/181242188.db2.gz XVRNMVGJFDTYFO-ZCFIWIBFSA-N 0 0 219.241 -2.686 10 0 BAAERN NC(=O)C[C@H](N)C(=O)NCCOCCO ZINC000040830897 181244377 /nfs/dbraw/zinc/24/43/77/181244377.db2.gz XVRNMVGJFDTYFO-LURJTMIESA-N 0 0 219.241 -2.686 10 0 BAAERN C[C@H](O)[C@H](NC(=O)C(C)(C)[NH3+])C(=O)[O-] ZINC000040924496 177014002 /nfs/dbraw/zinc/01/40/02/177014002.db2.gz LDDBIHPRKLELJY-WHFBIAKZSA-N 0 0 204.226 -1.326 10 0 BAAERN C[C@H](O)[C@@H](NC(=O)C(C)(C)[NH3+])C(=O)[O-] ZINC000040924502 177007376 /nfs/dbraw/zinc/00/73/76/177007376.db2.gz LDDBIHPRKLELJY-CRCLSJGQSA-N 0 0 204.226 -1.326 10 0 BAAERN CC(C)([NH3+])C(=O)N1CCN(CC(=O)[O-])CC1 ZINC000040924726 187264109 /nfs/dbraw/zinc/26/41/09/187264109.db2.gz CHNAALAYRIAUPI-UHFFFAOYSA-N 0 0 229.280 -1.048 10 0 BAAERN N=C(N)NC(=O)c1nc(Cl)c(=O)[nH]c1N ZINC000040980717 181190217 /nfs/dbraw/zinc/19/02/17/181190217.db2.gz JJGKTDMUWZDQHF-UHFFFAOYSA-N 0 0 230.615 -1.371 10 0 BAAERN [NH3+][C@H]1CCCN(c2n[nH]c(=O)[n-]c2=O)C1 ZINC000041030299 132349309 /nfs/dbraw/zinc/34/93/09/132349309.db2.gz LNBFJTJETLHBHM-YFKPBYRVSA-N 0 0 211.225 -1.614 10 0 BAAERN [NH3+][C@@H]1CCCN(c2n[nH]c(=O)[n-]c2=O)C1 ZINC000041030300 132349328 /nfs/dbraw/zinc/34/93/28/132349328.db2.gz LNBFJTJETLHBHM-RXMQYKEDSA-N 0 0 211.225 -1.614 10 0 BAAERN Nc1ncn(CC(=O)O[C@@H]2CCOC2=O)n1 ZINC000041048251 181805842 /nfs/dbraw/zinc/80/58/42/181805842.db2.gz VHECRIGSOMAHAY-RXMQYKEDSA-N 0 0 226.192 -1.281 10 0 BAAERN [NH3+]C[C@@H]1CN(c2n[nH]c(=O)[n-]c2=O)CCO1 ZINC000041059044 132349313 /nfs/dbraw/zinc/34/93/13/132349313.db2.gz JYJFDSIPFPFFNY-RXMQYKEDSA-N 0 0 227.224 -1.966 10 0 BAAERN [NH3+]C[C@H]1CN(c2n[nH]c(=O)[n-]c2=O)CCO1 ZINC000041059045 132349311 /nfs/dbraw/zinc/34/93/11/132349311.db2.gz JYJFDSIPFPFFNY-YFKPBYRVSA-N 0 0 227.224 -1.966 10 0 BAAERN CS(=O)(=O)N1CCN(CC(N)=S)CC1 ZINC000041278876 388435030 /nfs/dbraw/zinc/43/50/30/388435030.db2.gz CFJUGLVMHZZPOQ-UHFFFAOYSA-N 0 0 237.350 -1.150 10 0 BAAERN CCOC(=O)CCNC(=O)[C@H](N)CC(N)=O ZINC000041680013 170208080 /nfs/dbraw/zinc/20/80/80/170208080.db2.gz HUEFSUGBZACNFL-ZCFIWIBFSA-N 0 0 231.252 -1.742 10 0 BAAERN CCOC(=O)CCNC(=O)[C@@H](N)CC(N)=O ZINC000041680014 170208242 /nfs/dbraw/zinc/20/82/42/170208242.db2.gz HUEFSUGBZACNFL-LURJTMIESA-N 0 0 231.252 -1.742 10 0 BAAERN [NH3+]C1CCN(S(=O)(=O)CC(=O)[O-])CC1 ZINC000042137945 181345423 /nfs/dbraw/zinc/34/54/23/181345423.db2.gz KNXVZUKALOVGDP-UHFFFAOYSA-N 0 0 222.266 -1.176 10 0 BAAERN C[NH2+]CCCNS(=O)(=O)CC(=O)[O-] ZINC000042138024 173349911 /nfs/dbraw/zinc/34/99/11/173349911.db2.gz XSOOTYKBAQLDTN-UHFFFAOYSA-N 0 0 210.255 -1.400 10 0 BAAERN NC(=O)CNc1ncc(N)cc1C(N)=O ZINC000042138428 181238423 /nfs/dbraw/zinc/23/84/23/181238423.db2.gz OSZYCKRDXOGUBE-UHFFFAOYSA-N 0 0 209.209 -1.340 10 0 BAAERN CNC(=O)CNc1ncc(N)cc1C(N)=O ZINC000042138966 173279122 /nfs/dbraw/zinc/27/91/22/173279122.db2.gz IXKMRQVEDFTCFS-UHFFFAOYSA-N 0 0 223.236 -1.079 10 0 BAAERN CN(CC(N)=O)c1ncc(N)cc1C(N)=O ZINC000042139001 172638474 /nfs/dbraw/zinc/63/84/74/172638474.db2.gz XHUJRAAWWSKGDN-UHFFFAOYSA-N 0 0 223.236 -1.316 10 0 BAAERN NC(=O)CS(=O)(=O)c1ncccc1N ZINC000042193532 181239821 /nfs/dbraw/zinc/23/98/21/181239821.db2.gz VGJVSOOADAFYCB-UHFFFAOYSA-N 0 0 215.234 -1.077 10 0 BAAERN COC(=O)[C@H](C)NC(=O)[C@H](C)NC(N)=O ZINC000042204326 173782557 /nfs/dbraw/zinc/78/25/57/173782557.db2.gz FHPORSWARFNIPG-WHFBIAKZSA-N 0 0 217.225 -1.279 10 0 BAAERN COC(=O)[C@@H](C)NC(=O)[C@@H](C)NC(N)=O ZINC000042204334 173687760 /nfs/dbraw/zinc/68/77/60/173687760.db2.gz FHPORSWARFNIPG-RFZPGFLSSA-N 0 0 217.225 -1.279 10 0 BAAERN CNC(=O)NC(=O)CSc1nnc(N)n1C ZINC000042238650 173287452 /nfs/dbraw/zinc/28/74/52/173287452.db2.gz FUFFJYXMGLIZKZ-UHFFFAOYSA-N 0 0 244.280 -1.055 10 0 BAAERN C[C@H](O)[C@H](NC(=O)N1CC[NH2+]CC1)C(=O)[O-] ZINC000042304946 177013686 /nfs/dbraw/zinc/01/36/86/177013686.db2.gz NNIJBZKKSWNUHT-BQBZGAKWSA-N 0 0 231.252 -1.565 10 0 BAAERN C[C@H](O)[C@@H](NC(=O)N1CC[NH2+]CC1)C(=O)[O-] ZINC000042304952 177007278 /nfs/dbraw/zinc/00/72/78/177007278.db2.gz NNIJBZKKSWNUHT-NKWVEPMBSA-N 0 0 231.252 -1.565 10 0 BAAERN C[N@@H+]1CC[C@H](Nc2n[nH]c(=O)[n-]c2=O)C1 ZINC000042375223 173156275 /nfs/dbraw/zinc/15/62/75/173156275.db2.gz SHHFJRBYZFPTKX-YFKPBYRVSA-N 0 0 211.225 -1.426 10 0 BAAERN C[N@@H+]1CC[C@@H](Nc2n[nH]c(=O)[n-]c2=O)C1 ZINC000042375224 173125652 /nfs/dbraw/zinc/12/56/52/173125652.db2.gz SHHFJRBYZFPTKX-RXMQYKEDSA-N 0 0 211.225 -1.426 10 0 BAAERN NC(=O)C[C@H](NC(=O)N1CC[NH2+]CC1)C(=O)[O-] ZINC000042420194 181245330 /nfs/dbraw/zinc/24/53/30/181245330.db2.gz PNIRTOVXVKRHTM-LURJTMIESA-N 0 0 244.251 -2.070 10 0 BAAERN [NH3+]CCNC(=O)N1C[C@H](O)C[C@H]1C(=O)[O-] ZINC000042420404 181394349 /nfs/dbraw/zinc/39/43/49/181394349.db2.gz HXMTZPCDPOGLOF-RITPCOANSA-N 0 0 217.225 -1.826 10 0 BAAERN [NH3+]CCNC(=O)N1C[C@@H](O)C[C@H]1C(=O)[O-] ZINC000042420405 181394703 /nfs/dbraw/zinc/39/47/03/181394703.db2.gz HXMTZPCDPOGLOF-WDSKDSINSA-N 0 0 217.225 -1.826 10 0 BAAERN [NH3+]CCNC(=O)N1C[C@@H](O)C[C@@H]1C(=O)[O-] ZINC000042420508 181394116 /nfs/dbraw/zinc/39/41/16/181394116.db2.gz HXMTZPCDPOGLOF-NTSWFWBYSA-N 0 0 217.225 -1.826 10 0 BAAERN [NH3+]CCNC(=O)N1C[C@H](O)C[C@@H]1C(=O)[O-] ZINC000042420509 181394482 /nfs/dbraw/zinc/39/44/82/181394482.db2.gz HXMTZPCDPOGLOF-PHDIDXHHSA-N 0 0 217.225 -1.826 10 0 BAAERN O=C([O-])[C@H](CO)NC(=O)NC1CC[NH2+]CC1 ZINC000042429617 182115299 /nfs/dbraw/zinc/11/52/99/182115299.db2.gz DATMFWPIOUNCMJ-ZETCQYMHSA-N 0 0 231.252 -1.517 10 0 BAAERN O=C([O-])[C@@H](CO)NC(=O)NC1CC[NH2+]CC1 ZINC000042429738 182115451 /nfs/dbraw/zinc/11/54/51/182115451.db2.gz DATMFWPIOUNCMJ-SSDOTTSWSA-N 0 0 231.252 -1.517 10 0 BAAERN [NH3+]C1CCN(C(=O)N[C@@H](CO)C(=O)[O-])CC1 ZINC000042429982 181343442 /nfs/dbraw/zinc/34/34/42/181343442.db2.gz HNIRJXOFSLJACJ-ZETCQYMHSA-N 0 0 231.252 -1.435 10 0 BAAERN [NH3+]C1CCN(C(=O)N[C@H](CO)C(=O)[O-])CC1 ZINC000042430101 181343493 /nfs/dbraw/zinc/34/34/93/181343493.db2.gz HNIRJXOFSLJACJ-SSDOTTSWSA-N 0 0 231.252 -1.435 10 0 BAAERN [NH3+][C@H]1CCCN(C(=O)N[C@H](CO)C(=O)[O-])C1 ZINC000042430420 181643336 /nfs/dbraw/zinc/64/33/36/181643336.db2.gz VGXLYYIGBBVSPV-NKWVEPMBSA-N 0 0 231.252 -1.435 10 0 BAAERN O=C([O-])C(=O)NCCN1CC[NH2+]CC1 ZINC000042431304 182418307 /nfs/dbraw/zinc/41/83/07/182418307.db2.gz BBJUKLUTZOKDGU-UHFFFAOYSA-N 0 0 201.226 -1.908 10 0 BAAERN NC(=O)C[C@@H](N)C(=O)N1CCC[C@@H]1CO ZINC000042434960 181242087 /nfs/dbraw/zinc/24/20/87/181242087.db2.gz UARRZCAXKKDDAM-RNFRBKRXSA-N 0 0 215.253 -1.828 10 0 BAAERN NC(=O)C[C@@H](N)C(=O)N1CCC[C@H]1CO ZINC000042434961 181241881 /nfs/dbraw/zinc/24/18/81/181241881.db2.gz UARRZCAXKKDDAM-NKWVEPMBSA-N 0 0 215.253 -1.828 10 0 BAAERN NC(=O)C[C@H](N)C(=O)N1CCC[C@@H]1CO ZINC000042434962 181244357 /nfs/dbraw/zinc/24/43/57/181244357.db2.gz UARRZCAXKKDDAM-RQJHMYQMSA-N 0 0 215.253 -1.828 10 0 BAAERN NC(=O)C[C@H](N)C(=O)N1CCC[C@H]1CO ZINC000042434963 181244095 /nfs/dbraw/zinc/24/40/95/181244095.db2.gz UARRZCAXKKDDAM-BQBZGAKWSA-N 0 0 215.253 -1.828 10 0 BAAERN C[C@@H](NC(=O)[C@@H]1C[C@@H](O)C[NH2+]1)C(=O)[O-] 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385191675 /nfs/dbraw/zinc/19/16/75/385191675.db2.gz CNLHGGKHQNZWRH-UHFFFAOYSA-N 0 0 240.219 -2.503 10 0 BAAERN O=C([C@@H]1CCC(=O)N1)N1CCNC(=O)C1 ZINC000062851115 182758157 /nfs/dbraw/zinc/75/81/57/182758157.db2.gz VLVACYFVIIGDTH-LURJTMIESA-N 0 0 211.221 -1.777 10 0 BAAERN O=C([C@H]1CCC(=O)N1)N1CCNC(=O)C1 ZINC000062851116 182758315 /nfs/dbraw/zinc/75/83/15/182758315.db2.gz VLVACYFVIIGDTH-ZCFIWIBFSA-N 0 0 211.221 -1.777 10 0 BAAERN C[C@@H](C(=O)[O-])[NH+]1CCN(c2nnnn2C)CC1 ZINC000062938683 175625321 /nfs/dbraw/zinc/62/53/21/175625321.db2.gz DSXNYWNUZAIRLY-ZETCQYMHSA-N 0 0 240.267 -1.195 10 0 BAAERN Cn1nnnc1NCCS(N)(=O)=O ZINC000062938980 349127822 /nfs/dbraw/zinc/12/78/22/349127822.db2.gz LGCPOGAVBMKZBI-UHFFFAOYSA-N 0 0 206.231 -2.090 10 0 BAAERN Cn1nnnc1-n1cnc(C(N)=S)n1 ZINC000062939723 349123854 /nfs/dbraw/zinc/12/38/54/349123854.db2.gz GLJYWHRWMORACE-UHFFFAOYSA-N 0 0 210.226 -1.575 10 0 BAAERN CN[C@]1(C(=O)OC)CCS(=O)(=O)C1 ZINC000062962998 349292667 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LODOHAUKRSNHJX-SECBINFHSA-N 0 0 213.281 -1.122 10 0 BAAERN NC(=O)CN1CC[C@H](N2CCOCC2)C1 ZINC000062982359 181233177 /nfs/dbraw/zinc/23/31/77/181233177.db2.gz LODOHAUKRSNHJX-VIFPVBQESA-N 0 0 213.281 -1.122 10 0 BAAERN CS(=O)(=O)CCCS(N)(=O)=O ZINC000063015606 175422705 /nfs/dbraw/zinc/42/27/05/175422705.db2.gz QAZZSBPFRXXQPY-UHFFFAOYSA-N 0 0 201.269 -1.290 10 0 BAAERN C[NH2+]CC1CCN(c2n[nH]c(=O)[n-]c2=O)CC1 ZINC000063166343 132389645 /nfs/dbraw/zinc/38/96/45/132389645.db2.gz PAHCDLSFTMGCTH-UHFFFAOYSA-N 0 0 239.279 -1.106 10 0 BAAERN C[C@@H]1CN(C[C@H]([NH3+])C(=O)[O-])C(=O)NC1=O ZINC000064510515 176298368 /nfs/dbraw/zinc/29/83/68/176298368.db2.gz SDKMWWRSFWLHPP-UHNVWZDZSA-N 0 0 215.209 -1.414 10 0 BAAERN C[C@H]1CN(C[C@H]([NH3+])C(=O)[O-])C(=O)NC1=O ZINC000064510516 177257621 /nfs/dbraw/zinc/25/76/21/177257621.db2.gz SDKMWWRSFWLHPP-WHFBIAKZSA-N 0 0 215.209 -1.414 10 0 BAAERN C[C@@H]1CN(C[C@@H]([NH3+])C(=O)[O-])C(=O)NC1=O ZINC000064510518 176295601 /nfs/dbraw/zinc/29/56/01/176295601.db2.gz SDKMWWRSFWLHPP-RFZPGFLSSA-N 0 0 215.209 -1.414 10 0 BAAERN C[C@H]1CN(C[C@@H]([NH3+])C(=O)[O-])C(=O)NC1=O ZINC000064510520 177257263 /nfs/dbraw/zinc/25/72/63/177257263.db2.gz SDKMWWRSFWLHPP-CRCLSJGQSA-N 0 0 215.209 -1.414 10 0 BAAERN CO[C@@H]1[C@@H](NC(C)=O)[C@@H](O)O[C@H](CO)[C@H]1O ZINC000065356722 385301071 /nfs/dbraw/zinc/30/10/71/385301071.db2.gz SXGSBXSSPNINRW-OKNNCHMLSA-N 0 0 235.236 -2.424 10 0 in-vitro BAAERN Nc1nc(=O)n([C@H]2C[C@@H](O)[C@@H](CO)O2)c(=O)[nH]1 ZINC000065734440 386664706 /nfs/dbraw/zinc/66/47/06/386664706.db2.gz XCMNLQJDDNSSFQ-UOWFLXDJSA-N 0 0 244.207 -2.846 10 0 in-vitro BAAERN NC(N)=NC(=O)N[C@H]1C[C@@H](O)[C@@H](CO)O1 ZINC000065739831 181189866 /nfs/dbraw/zinc/18/98/66/181189866.db2.gz VGUQMXPKKFTIJO-UOWFLXDJSA-N 0 0 218.213 -2.353 10 0 in-vitro BAAERN OC[C@H]1O[C@](O)(CF)[C@@H](O)[C@H](O)[C@@H]1O ZINC000065742667 183157683 /nfs/dbraw/zinc/15/76/83/183157683.db2.gz WPIQISZVEADZMX-BNWJMWRWSA-N 0 0 212.173 -2.882 10 0 in-vitro BAAERN OC[C@@H]1O[C@](O)(CF)[C@@H](O)[C@H](O)[C@@H]1O ZINC000065742668 183132094 /nfs/dbraw/zinc/13/20/94/183132094.db2.gz WPIQISZVEADZMX-CXNFULCWSA-N 0 0 212.173 -2.882 10 0 in-vitro BAAERN OC[C@H]1O[C@](O)(CF)[C@H](O)[C@H](O)[C@@H]1O ZINC000065742669 183157196 /nfs/dbraw/zinc/15/71/96/183157196.db2.gz WPIQISZVEADZMX-NYMZXIIRSA-N 0 0 212.173 -2.882 10 0 in-vitro BAAERN OC[C@@H]1O[C@](O)(CF)[C@H](O)[C@H](O)[C@@H]1O ZINC000065742670 183132471 /nfs/dbraw/zinc/13/24/71/183132471.db2.gz WPIQISZVEADZMX-CQOGJGKDSA-N 0 0 212.173 -2.882 10 0 in-vitro BAAERN O=C1O[C@@H]([C@H](O)[C@H](O)CO)[C@H](O)[C@@H]1O ZINC000065742762 488014240 /nfs/dbraw/zinc/01/42/40/488014240.db2.gz VIVCRCODGMFTFY-TVIMKVIFSA-N 0 0 208.166 -3.652 10 0 in-vitro BAAERN CC1(C)O[C@@H]2[C@@H]([C@@H](O)CO)OC(=O)[C@H]2O1 ZINC000065743084 361907740 /nfs/dbraw/zinc/90/77/40/361907740.db2.gz SSSBRIPVSPUGBC-WNJXEPBRSA-N 0 0 218.205 -1.215 10 0 BAAERN CC1(C)O[C@@H]2CO[C@](O)(CO)[C@@H](O)[C@@H]2O1 ZINC000065743325 388678122 /nfs/dbraw/zinc/67/81/22/388678122.db2.gz HSMPYYFZUMECON-JAGXHNFQSA-N 0 0 220.221 -1.422 10 0 in-vitro BAAERN CC1(C)O[C@H]2[C@H](CO[C@](O)(CO)[C@H]2O)O1 ZINC000065743328 361908077 /nfs/dbraw/zinc/90/80/77/361908077.db2.gz HSMPYYFZUMECON-BMLSCUAFSA-N 0 0 220.221 -1.422 10 0 BAAERN CC(=O)NCC(=O)N1CCN(C(C)=O)CC1 ZINC000068322653 191002070 /nfs/dbraw/zinc/00/20/70/191002070.db2.gz ZQLPDGGROSLJMO-UHFFFAOYSA-N 0 0 227.264 -1.187 10 0 BAAERN CCCC(=O)N(CC(N)=O)CC(N)=O ZINC000068340351 168533811 /nfs/dbraw/zinc/53/38/11/168533811.db2.gz BRDQJLUGCFPPFT-UHFFFAOYSA-N 0 0 201.226 -1.414 10 0 BAAERN NC(=O)[C@@H]1CCCN(C(=O)[C@H]2CCC(=O)N2)C1 ZINC000068517747 181269113 /nfs/dbraw/zinc/26/91/13/181269113.db2.gz DITJUAFLRZISQQ-HTQZYQBOSA-N 0 0 239.275 -1.011 10 0 BAAERN Cc1nc(N)nc(N)c1S(N)(=O)=O ZINC000068593567 187274500 /nfs/dbraw/zinc/27/45/00/187274500.db2.gz VEEOAKSPRJMYIP-UHFFFAOYSA-N 0 0 203.227 -1.403 10 0 BAAERN O=C1NC(=O)[C@]2(CCCS(=O)(=O)C2)N1 ZINC000068940553 351298104 /nfs/dbraw/zinc/29/81/04/351298104.db2.gz IXAVCDGXOSIGJE-SSDOTTSWSA-N 0 0 218.234 -1.227 10 0 BAAERN O=C1NC(=O)[C@@]2(CCCS(=O)(=O)C2)N1 ZINC000068940554 351297815 /nfs/dbraw/zinc/29/78/15/351297815.db2.gz IXAVCDGXOSIGJE-ZETCQYMHSA-N 0 0 218.234 -1.227 10 0 BAAERN NS(=O)(=O)[C@H]1CCCS(=O)(=O)C1 ZINC000068941036 351296926 /nfs/dbraw/zinc/29/69/26/351296926.db2.gz BCVLSRXCYFVMPN-YFKPBYRVSA-N 0 0 213.280 -1.148 10 0 BAAERN NS(=O)(=O)[C@@H]1CCCS(=O)(=O)C1 ZINC000068941038 351297332 /nfs/dbraw/zinc/29/73/32/351297332.db2.gz BCVLSRXCYFVMPN-RXMQYKEDSA-N 0 0 213.280 -1.148 10 0 BAAERN O=C1NCCN[C@@]12CCCS(=O)(=O)C2 ZINC000068941041 351296783 /nfs/dbraw/zinc/29/67/83/351296783.db2.gz BVSZHGJQQVGBHF-MRVPVSSYSA-N 0 0 218.278 -1.347 10 0 BAAERN O=C1NCCN[C@]12CCCS(=O)(=O)C2 ZINC000068941042 351297403 /nfs/dbraw/zinc/29/74/03/351297403.db2.gz BVSZHGJQQVGBHF-QMMMGPOBSA-N 0 0 218.278 -1.347 10 0 BAAERN NNC(=S)N[C@H]1CCCS(=O)(=O)C1 ZINC000068941925 373094567 /nfs/dbraw/zinc/09/45/67/373094567.db2.gz VTOADPSACQFMNZ-YFKPBYRVSA-N 0 0 223.323 -1.099 10 0 BAAERN NNC(=S)N[C@@H]1CCCS(=O)(=O)C1 ZINC000068941926 373094222 /nfs/dbraw/zinc/09/42/22/373094222.db2.gz VTOADPSACQFMNZ-RXMQYKEDSA-N 0 0 223.323 -1.099 10 0 BAAERN COC(=O)CCn1cc(N)c(=O)[nH]c1=O ZINC000068959458 537805643 /nfs/dbraw/zinc/80/56/43/537805643.db2.gz DCUUWHSJWPWJSB-UHFFFAOYSA-N 0 0 213.193 -1.318 10 0 BAAERN CC[C@@H](C)[C@@H]([NH3+])C(=O)N[C@H](CC(N)=O)C(=O)[O-] ZINC000069485865 574415525 /nfs/dbraw/zinc/41/55/25/574415525.db2.gz HZYHBDVRCBDJJV-ATRFCDNQSA-N 0 0 245.279 -1.195 10 0 endogenous,in-vitro BAAERN CC[C@@H](C)[C@@H]([NH3+])C(=O)N[C@H](CO)C(=O)[O-] ZINC000069485907 574415563 /nfs/dbraw/zinc/41/55/63/574415563.db2.gz TWVKGYNQQAUNRN-FSDSQADBSA-N 0 0 218.253 -1.079 10 0 endogenous,in-vitro BAAERN C[C@@H](O)[C@@H](NC(=O)[C@H]1CCC[NH2+]1)C(=O)[O-] ZINC000069485959 574415531 /nfs/dbraw/zinc/41/55/31/574415531.db2.gz GVUVRRPYYDHHGK-FSDSQADBSA-N 0 0 216.237 -1.311 10 0 endogenous,in-vitro BAAERN CC[C@@H](C)[C@H](NC(=O)[C@H]([NH3+])CO)C(=O)[O-] ZINC000069485968 574415561 /nfs/dbraw/zinc/41/55/61/574415561.db2.gz BXLYSRPHVMCOPS-QYNIQEEDSA-N 0 0 218.253 -1.079 10 0 endogenous,in-man BAAERN C[C@H](O)[C@H](NC(=O)[C@H]([NH3+])CO)C(=O)[O-] ZINC000069485976 574415537 /nfs/dbraw/zinc/41/55/37/574415537.db2.gz LDEBVRIURYMKQS-LMVFSUKVSA-N 0 0 206.198 -2.744 10 0 endogenous,in-man BAAERN C[C@H](O)[C@H]([NH3+])C(=O)N[C@H](CC(N)=O)C(=O)[O-] ZINC000069485995 574415607 /nfs/dbraw/zinc/41/56/07/574415607.db2.gz UQTNIFUCMBFWEJ-RPDRRWSUSA-N 0 0 233.224 -2.861 10 0 endogenous,in-vitro BAAERN C[C@@H](O)[C@@H]([NH3+])C(=O)N[C@H](CO)C(=O)[O-] ZINC000069486080 574415621 /nfs/dbraw/zinc/41/56/21/574415621.db2.gz GXDLGHLJTHMDII-UOWFLXDJSA-N 0 0 206.198 -2.744 10 0 endogenous,in-vitro BAAERN C[C@H](O)[C@H]([NH3+])C(=O)N[C@H](CO)C(=O)[O-] ZINC000069486083 574415655 /nfs/dbraw/zinc/41/56/55/574415655.db2.gz GXDLGHLJTHMDII-LMVFSUKVSA-N 0 0 206.198 -2.744 10 0 endogenous,in-vitro BAAERN C[C@@H](O)[C@@H](NC(=O)[C@@H]([NH3+])[C@H](C)O)C(=O)[O-] ZINC000069486101 177013405 /nfs/dbraw/zinc/01/34/05/177013405.db2.gz DSGIVWSDDRDJIO-BGPJRJDNSA-N 0 0 220.225 -2.355 10 0 endogenous,in-vitro BAAERN C[C@H](O)[C@@H](NC(=O)[C@@H]([NH3+])[C@H](C)O)C(=O)[O-] ZINC000069486103 574415631 /nfs/dbraw/zinc/41/56/31/574415631.db2.gz DSGIVWSDDRDJIO-OMMKOOBNSA-N 0 0 220.225 -2.355 10 0 endogenous,in-vitro BAAERN CC(C)[C@@H]([NH3+])C(=O)N[C@H](C(=O)[O-])[C@H](C)O ZINC000069486158 574415665 /nfs/dbraw/zinc/41/56/65/574415665.db2.gz GVRKWABULJAONN-XVMARJQXSA-N 0 0 218.253 -1.080 10 0 endogenous,in-vitro BAAERN NC(=[NH2+])NCCC[C@@H](NC=O)C(=O)[O-] ZINC000069488550 574416417 /nfs/dbraw/zinc/41/64/17/574416417.db2.gz MBDCBOQSTZRKJP-RXMQYKEDSA-N 0 0 202.214 -1.551 10 0 endogenous,in-vitro BAAERN CS(=O)(=O)CC1N=NC(=S)N1N ZINC000069714604 373645029 /nfs/dbraw/zinc/64/50/29/373645029.db2.gz CSSSCVORVBBBGN-UHFFFAOYSA-N 0 0 208.268 -1.175 10 0 BAAERN O=S(=O)(c1c[nH]cn1)N1CC(O)C1 ZINC000069948390 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