NCCN1CCNC1=O ZINC000000164791 18/88/96/169188896 PODSUMUEKRUDEI-UHFFFAOYSA-N 1 129.163 AA -1.03 0 Anodyne ref AAAARO [NH3+]CCN1CCNC1=O O=CN1CCN(C=O)CC1 ZINC000000388301 39/90/37/169399037 CBLGQEBXWDKYDI-UHFFFAOYSA-N 0 142.158 AA -1.083 0 Anodyne ref AAAARN O=CN1CCN(C=O)CC1 COC(=O)c1cc(=O)[nH]c(=O)[nH]1 ZINC000000403536 12/70/06/168127006 UUTDWTOZAWFKFW-UHFFFAOYSA-N -1 170.124 AA -1.15 3 Anodyne high AAAAHM COC(=O)c1cc(=O)[n-]c(=O)[nH]1 in-vitro COC(=O)c1cc(=O)[nH]c(=O)[nH]1 ZINC000000403536 12/70/04/168127004 UUTDWTOZAWFKFW-UHFFFAOYSA-N 0 170.124 AA -1.15 0 Anodyne ref AAAARN COC(=O)c1cc(=O)[nH]c(=O)[nH]1 in-vitro CN(C)C[C@H](O)CO ZINC000000407009 93/88/93/342938893 QCMHUGYTOGXZIW-YFKPBYRVSA-N 0 119.164 AA -1.099 3 Anodyne high AAAAHN CN(C)C[C@H](O)CO CN(C)C[C@H](O)CO ZINC000000407009 93/88/91/342938891 QCMHUGYTOGXZIW-YFKPBYRVSA-N 1 119.164 AA -1.099 0 Anodyne ref AAAARO C[NH+](C)C[C@H](O)CO CN(C)C[C@@H](O)CO ZINC000000407010 93/88/74/342938874 QCMHUGYTOGXZIW-RXMQYKEDSA-N 0 119.164 AA -1.099 3 Anodyne high AAAAHN CN(C)C[C@@H](O)CO CN(C)C[C@@H](O)CO ZINC000000407010 93/88/71/342938871 QCMHUGYTOGXZIW-RXMQYKEDSA-N 1 119.164 AA -1.099 0 Anodyne ref AAAARO C[NH+](C)C[C@@H](O)CO COC(=O)C(NC(C)=O)C(=O)OC ZINC000000410222 07/96/66/168079666 CHQXZPUFDGYORW-UHFFFAOYSA-N 0 189.167 AA -1.163 0 Anodyne ref AAAARN COC(=O)C(NC(C)=O)C(=O)OC O=Cc1c[nH]c(=O)[nH]c1=O ZINC000000434270 28/00/18/351280018 OHAMXGZMZZWRCA-UHFFFAOYSA-N -1 140.098 AA -1.124 3 Anodyne high AAAAHM O=Cc1c[nH]c(=O)[n-]c1=O in-vitro O=Cc1c[nH]c(=O)[nH]c1=O ZINC000000434270 28/00/09/351280009 OHAMXGZMZZWRCA-UHFFFAOYSA-N 0 140.098 AA -1.124 0 Anodyne ref AAAARN O=Cc1c[nH]c(=O)[nH]c1=O in-vitro N[C@@H](CC(=O)O)C(=O)O ZINC000000895032 24/36/51/169243651 CKLJMWTZIZZHCS-REOHCLBHSA-N -1 133.103 AA -1.127 0 Anodyne ref AAAARM [NH3+][C@@H](CC(=O)[O-])C(=O)[O-] fda endogenous O=C(O)CC(O)(CC(=O)O)C(=O)O ZINC000000895081 94/15/44/342941544 KRKNYBCHXYNGOX-UHFFFAOYSA-N -3 192.123 AA -1.248 0 Anodyne ref AAAARL O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-] fda endogenous N[C@H](CC(=O)O)C(=O)O ZINC000000895218 26/40/86/169264086 CKLJMWTZIZZHCS-UWTATZPHSA-N -1 133.103 AA -1.127 0 Anodyne ref AAAARM [NH3+][C@H](CC(=O)[O-])C(=O)[O-] in-man endogenous O=C(O)[C@@H](O)[C@H](O)[C@H](O)CO ZINC000000895294 34/63/06/169346306 QXKAIJAYHKCRRA-JJYYJPOSSA-N -1 166.129 AA -2.854 0 Anodyne ref AAAARM O=C([O-])[C@@H](O)[C@H](O)[C@H](O)CO in-man endogenous O=C(O)[C@H]1C[C@@H](O)CN1 ZINC000000895455 35/39/92/169353992 PMMYEEVYMWASQN-QWWZWVQMSA-N 0 131.131 AA -1.206 0 Anodyne ref AAAARN O=C([O-])[C@H]1C[C@@H](O)C[NH2+]1 in-man endogenous O=C(O)[C@H]1C[C@H](O)CN1 ZINC000000895457 35/42/74/169354274 PMMYEEVYMWASQN-IUYQGCFVSA-N 0 131.131 AA -1.206 0 Anodyne ref AAAARN O=C([O-])[C@H]1C[C@H](O)C[NH2+]1 fda endogenous O=C1O[C@@H]([C@@H](O)CO)[C@@H](O)[C@H]1O ZINC000000895467 94/17/16/342941716 SXZYCXMUPBBULW-KLVWXMOXSA-N 0 178.14 AA -3.013 0 Anodyne ref AAAARN O=C1O[C@@H]([C@@H](O)CO)[C@@H](O)[C@H]1O in-vitro OCCN(CCO)CCO ZINC000000896409 28/18/21/351281821 GSEJCLTVZPLZKY-UHFFFAOYSA-N 0 149.19 AA -1.735 3 Anodyne high AAAAHN OCCN(CCO)CCO in-man endogenous OCCN(CCO)CCO ZINC000000896409 28/18/14/351281814 GSEJCLTVZPLZKY-UHFFFAOYSA-N 1 149.19 AA -1.735 0 Anodyne ref AAAARO OCC[NH+](CCO)CCO in-man endogenous Nc1nc(N)nc(N)n1 ZINC000000897751 30/59/63/169305963 JDSHMPZPIAZGSV-UHFFFAOYSA-N 0 126.123 AA -1.382 3 Anodyne high AAAAHN Nc1nc(N)nc(N)n1 in-man biogenic Nc1nc(N)nc(N)n1 ZINC000000897751 30/59/61/169305961 JDSHMPZPIAZGSV-UHFFFAOYSA-N 1 126.123 AA -1.382 0 Anodyne ref AAAARO Nc1nc(N)[nH+]c(N)n1 in-man biogenic O=C(O)[C@H](O)[C@@H](O)CO ZINC000000901061 35/08/33/169350833 JPIJQSOTBSSVTP-STHAYSLISA-N -1 136.103 AA -2.215 0 Anodyne ref AAAARM O=C([O-])[C@H](O)[C@@H](O)CO in-vitro O=C(CO)[C@@H](O)CO ZINC000000901231 32/21/37/169322137 UQPHVQVXLPRNCX-VKHMYHEASA-N 0 120.104 AA -2.099 0 Anodyne ref AAAARN O=C(CO)[C@@H](O)CO in-man endogenous C[C@@](N)(CO)C(=O)O ZINC000000901265 28/32/19/351283219 CDUUKBXTEOFITR-SCSAIBSYSA-N 0 119.12 AA -1.219 0 Anodyne ref AAAARN C[C@@]([NH3+])(CO)C(=O)[O-] in-vitro O=C(O)C(O)C(=O)O ZINC000000901335 94/21/17/342942117 ROBFUDYVXSDBQM-UHFFFAOYSA-N -2 120.06 AA -1.484 0 Anodyne ref AAAARL O=C([O-])C(O)C(=O)[O-] world endogenous O=C(O)c1c[nH]c(=O)[nH]c1=O ZINC000000901606 35/60/01/169356001 ZXYAAVBXHKCJJB-UHFFFAOYSA-N -2 156.097 AA -1.239 3 Anodyne high AAAAHL O=C([O-])c1c[nH]c(=O)[n-]c1=O in-vitro O=C(O)c1c[nH]c(=O)[nH]c1=O ZINC000000901606 35/59/99/169355999 ZXYAAVBXHKCJJB-UHFFFAOYSA-N -1 156.097 AA -1.239 0 Anodyne ref AAAARM O=C([O-])c1c[nH]c(=O)[nH]c1=O in-vitro CC(=O)[C@H](N)C(=O)O ZINC000000901672 30/96/30/166309630 SAUCHDKDCUROAO-VKHMYHEASA-N 0 117.104 AA -1.013 1 Anodyne mid AAABMN CC(=O)[C@H]([NH3+])C(=O)[O-] in-man endogenous CC(=O)[C@H](N)C(=O)O ZINC000000901672 30/96/25/166309625 SAUCHDKDCUROAO-VKHMYHEASA-N -1 117.104 AA -1.013 0 Anodyne ref AAABRM CC(=O)[C@H](N)C(=O)[O-] in-man endogenous CC(=O)[C@@H](N)C(=O)O ZINC000000901673 29/82/93/166298293 SAUCHDKDCUROAO-GSVOUGTGSA-N 0 117.104 AA -1.013 1 Anodyne mid AAABMN CC(=O)[C@@H]([NH3+])C(=O)[O-] in-vitro CC(=O)[C@@H](N)C(=O)O ZINC000000901673 29/82/90/166298290 SAUCHDKDCUROAO-GSVOUGTGSA-N -1 117.104 AA -1.013 0 Anodyne ref AAABRM CC(=O)[C@@H](N)C(=O)[O-] in-vitro NC[C@@H](O)CC(=O)O ZINC000000901808 20/30/07/169203007 YQGDEPYYFWUPGO-VKHMYHEASA-N 0 119.12 AA -1.219 0 Anodyne ref AAAARN [NH3+]C[C@@H](O)CC(=O)[O-] world NC[C@H](O)CC(=O)O ZINC000000901811 21/30/62/169213062 YQGDEPYYFWUPGO-GSVOUGTGSA-N 0 119.12 AA -1.219 0 Anodyne ref AAAARN [NH3+]C[C@H](O)CC(=O)[O-] world O=C1NC2NC(=O)NC2N1 ZINC000001081272 38/50/65/169385065 VPVSTMAPERLKKM-UHFFFAOYSA-N 0 142.118 AA -1.736 0 Anodyne ref AAAARN O=C1NC2NC(=O)NC2N1 in-vivo NC[C@@H](O)CN1CCOCC1 ZINC000001233468 20/37/93/169203793 YSGPOQDTHDLUGE-SSDOTTSWSA-N 2 160.217 AA -1.362 2 Anodyne low AAAALP [NH3+]C[C@@H](O)C[NH+]1CCOCC1 NC[C@@H](O)CN1CCOCC1 ZINC000001233468 20/37/91/169203791 YSGPOQDTHDLUGE-SSDOTTSWSA-N 1 160.217 AA -1.362 0 Anodyne ref AAAARO [NH3+]C[C@@H](O)CN1CCOCC1 NC[C@H](O)CN1CCOCC1 ZINC000001233469 21/27/13/169212713 YSGPOQDTHDLUGE-ZETCQYMHSA-N 2 160.217 AA -1.362 2 Anodyne low AAAALP [NH3+]C[C@H](O)C[NH+]1CCOCC1 NC[C@H](O)CN1CCOCC1 ZINC000001233469 21/27/12/169212712 YSGPOQDTHDLUGE-ZETCQYMHSA-N 1 160.217 AA -1.362 0 Anodyne ref AAAARO [NH3+]C[C@H](O)CN1CCOCC1 O=S1(=O)CCNCN1 ZINC000001482183 99/76/25/170997625 RJGYJMFQWGPBGM-UHFFFAOYSA-N 0 136.176 AA -1.533 0 Anodyne ref AAAARN O=S1(=O)CCNCN1 in-man O=C(O)CN1C(=O)C=CC1=O ZINC000001510914 33/99/10/169339910 GBKPNGVKZQBPCZ-UHFFFAOYSA-N -1 155.109 AA -1.004 0 Anodyne ref AAAARM O=C([O-])CN1C(=O)C=CC1=O in-vitro Nc1nc(N)c(N)c(N)n1 ZINC000001511136 30/59/09/169305909 PZRKPUQWIFJRKZ-UHFFFAOYSA-N 1 140.15 AA -1.195 1 Anodyne mid AAAAMO Nc1nc(N)c(N)c(N)[nH+]1 in-vitro Nc1nc(N)c(N)c(N)n1 ZINC000001511136 30/59/07/169305907 PZRKPUQWIFJRKZ-UHFFFAOYSA-N 0 140.15 AA -1.195 0 Anodyne ref AAAARN Nc1nc(N)c(N)c(N)n1 in-vitro O[C@H]1OC[C@@H](O)[C@H](O)[C@H]1O ZINC000001529214 28/62/77/351286277 SRBFZHDQGSBBOR-LECHCGJUSA-N 0 150.13 AA -2.582 0 Anodyne ref AAAARN O[C@H]1OC[C@@H](O)[C@H](O)[C@H]1O world endogenous O=C1CNC(=O)CN1 ZINC000001529518 37/88/27/169378827 BXRNXXXXHLBUKK-UHFFFAOYSA-N 0 114.104 AA -1.768 0 Anodyne ref AAAARN O=C1CNC(=O)CN1 in-vitro N[C@@H](CNC(=O)C(=O)O)C(=O)O ZINC000001529886 24/48/98/169244898 NEEQFPMRODQIKX-REOHCLBHSA-N -2 176.128 AA -2.401 3 Anodyne high AAAAHL N[C@@H](CNC(=O)C(=O)[O-])C(=O)[O-] in-man endogenous N[C@@H](CNC(=O)C(=O)O)C(=O)O ZINC000001529886 24/48/96/169244896 NEEQFPMRODQIKX-REOHCLBHSA-N -1 176.128 AA -2.401 0 Anodyne ref AAAARM [NH3+][C@@H](CNC(=O)C(=O)[O-])C(=O)[O-] in-man endogenous O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO ZINC000001531008 35/09/80/169350980 RGHNJXZEOKUKBD-SQOUGZDYSA-N -1 196.155 AA -3.493 0 Anodyne ref AAAARM O=C([O-])[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO fda endogenous N=C(N)NCCC[C@H](N)C(=O)O ZINC000001532525 13/81/35/169138135 ODKSFYDXXFIFQN-BYPYZUCNSA-N 1 174.204 AA -1.338 0 Anodyne ref AAAARO NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)[O-] fda endogenous NC(=O)CC[C@H](N)C(=O)O ZINC000001532526 14/95/09/169149509 ZDXPYRJPNDTMRX-VKHMYHEASA-N 0 146.146 AA -1.336 0 Anodyne ref AAAARN NC(=O)CC[C@H]([NH3+])C(=O)[O-] fda endogenous NC(=O)NCCC[C@H](N)C(=O)O ZINC000001532614 15/76/04/169157604 RHGKLRLOHDJJDR-BYPYZUCNSA-N 0 175.188 AA -1.153 0 Anodyne ref AAAARN NC(=O)NCCC[C@H]([NH3+])C(=O)[O-] world endogenous NC(=O)CN1C[C@H](O)CC1=O ZINC000001536077 15/16/19/169151619 IHLAQQPQKRMGSS-SCSAIBSYSA-N 0 158.157 AA -1.935 0 Anodyne ref AAAARN NC(=O)CN1C[C@H](O)CC1=O world NC(=O)NCCO ZINC000001587868 15/82/01/169158201 CLAHOZSYMRNIPY-UHFFFAOYSA-N 0 104.109 AA -1.353 0 Anodyne ref AAAARN NC(=O)NCCO O=C(O)c1[nH]c(=O)[nH]c(=O)c1F ZINC000001663959 95/52/38/342955238 SEHFUALWMUWDKS-UHFFFAOYSA-N -1 174.087 AA -1.1 1 Anodyne mid AAAAMM O=C([O-])c1[nH]c(=O)[nH]c(=O)c1F in-vivo O=C(O)c1[nH]c(=O)[nH]c(=O)c1F ZINC000001663959 95/52/37/342955237 SEHFUALWMUWDKS-UHFFFAOYSA-N -2 174.087 AA -1.1 0 Anodyne ref AAAARL O=C([O-])c1[nH]c(=O)[n-]c(=O)c1F in-vivo O=S(=O)(CCO)CCO ZINC000001665078 29/25/06/351292506 QQLILYBIARWEIF-UHFFFAOYSA-N 0 154.187 AA -1.614 0 Anodyne ref AAAARN O=S(=O)(CCO)CCO Nc1[nH]c(=O)[nH]c(=O)c1N ZINC000001666585 95/55/99/342955599 BBTNLADSUVOPPN-UHFFFAOYSA-N -1 142.118 AA -1.772 3 Anodyne high AAAAHM Nc1[nH]c(=O)[n-]c(=O)c1N in-vivo Nc1[nH]c(=O)[nH]c(=O)c1N ZINC000001666585 95/55/98/342955598 BBTNLADSUVOPPN-UHFFFAOYSA-N 0 142.118 AA -1.772 0 Anodyne ref AAAARN Nc1[nH]c(=O)[nH]c(=O)c1N in-vivo O=C(NCCO)C(=O)NCCO ZINC000001666925 32/94/45/169329445 FPQJEXTVQZHURJ-UHFFFAOYSA-N 0 176.172 AA -2.797 0 Anodyne ref AAAARN O=C(NCCO)C(=O)NCCO NCCOCCOCCO ZINC000001672249 19/24/61/169192461 ASDQMECUMYIVBG-UHFFFAOYSA-N 1 149.19 AA -1.029 0 Anodyne ref AAAARO [NH3+]CCOCCOCCO in-vitro N=C(N)CC(N)=O ZINC000001677330 13/62/23/169136223 RGXJMLZFKIUGNH-UHFFFAOYSA-N 0 101.109 AA -1.202 0 Anodyne ref AAAARN NC(=O)C=C(N)N Cn1c(N)c(N)c(=O)[nH]c1=O ZINC000001691240 03/38/27/169033827 PSIJQVXIJHUQPJ-UHFFFAOYSA-N 0 156.145 AA -1.762 0 Anodyne ref AAAARN Cn1c(N)c(N)c(=O)[nH]c1=O O=CC[C@H](O)[C@H](O)CO ZINC000001702656 39/73/61/169397361 ASJSAQIRZKANQN-CRCLSJGQSA-N 0 134.131 AA -1.71 0 Mild ref AAEARN O=CC[C@H](O)[C@H](O)CO in-vitro metabolite NC[C@H](O)CC[C@H](N)C(=O)O ZINC000001719890 21/28/76/169212876 YSMODUONRAFBET-UHNVWZDZSA-N 1 162.189 AA -1.502 0 Anodyne ref AAAARO [NH3+]C[C@H](O)CC[C@H]([NH3+])C(=O)[O-] in-man endogenous C#CCOC[C@@H](O)CO ZINC000001752827 20/74/61/171207461 WZGADLPIFFITSG-LURJTMIESA-N 0 130.143 AA -1.011 0 Mild ref AAEBRN C#CCOC[C@@H](O)CO O=C(O)CNCC(=O)O ZINC000001769275 34/10/32/169341032 NBZBKCUXIYYUSX-UHFFFAOYSA-N -2 133.103 AA -1.255 3 Anodyne high AAAAHL O=C([O-])CNCC(=O)[O-] world O=C(O)CNCC(=O)O ZINC000001769275 34/10/31/169341031 NBZBKCUXIYYUSX-UHFFFAOYSA-N -1 133.103 AA -1.255 0 Anodyne ref AAAARM O=C([O-])C[NH2+]CC(=O)[O-] world O=C[C@H](F)[C@@H](O)[C@H](O)[C@H](O)CO ZINC000001846431 30/03/22/351300322 AOYNUTHNTBLRMT-SLPGGIOYSA-N 0 182.147 AA -2.402 0 Mild ref AAEARN O=C[C@H](F)[C@@H](O)[C@H](O)[C@H](O)CO fda CN(CCOP(=O)(O)O)C(=N)N ZINC000002029729 96/74/38/342967438 FOIPWTMKYXWFGC-UHFFFAOYSA-N 0 197.131 AA -1.079 2 Anodyne low AAAALN CN(CCO[P@](=O)([O-])O)C(N)=[NH2+] investigational CN(CCOP(=O)(O)O)C(=N)N ZINC000002029729 96/74/36/342967436 FOIPWTMKYXWFGC-UHFFFAOYSA-N 0 197.131 AA -1.079 2 Anodyne low AAAALN CN(CCO[P@@](=O)([O-])O)C(N)=[NH2+] investigational CN(CCOP(=O)(O)O)C(=N)N ZINC000002029729 96/74/35/342967435 FOIPWTMKYXWFGC-UHFFFAOYSA-N -1 197.131 AA -1.079 0 Anodyne ref AAAARM CN(CCOP(=O)([O-])[O-])C(N)=[NH2+] investigational C#CCOC[C@H](O)CO ZINC000002034946 20/81/51/171208151 WZGADLPIFFITSG-ZCFIWIBFSA-N 0 130.143 AA -1.011 0 Mild ref AAEBRN C#CCOC[C@H](O)CO C[C@](N)(CO)C(=O)O ZINC000002042820 96/91/10/342969110 CDUUKBXTEOFITR-BYPYZUCNSA-N 0 119.12 AA -1.219 0 Anodyne ref AAAARN C[C@]([NH3+])(CO)C(=O)[O-] in-vitro NC(=O)[C@@H](N)CCC(=O)O ZINC000002508203 15/97/92/169159792 AEFLONBTGZFSGQ-VKHMYHEASA-N -1 146.146 AA -1.336 3 Anodyne high AAAAHM NC(=O)[C@@H](N)CCC(=O)[O-] in-vivo NC(=O)[C@@H](N)CCC(=O)O ZINC000002508203 15/97/91/169159791 AEFLONBTGZFSGQ-VKHMYHEASA-N 0 146.146 AA -1.336 0 Anodyne ref AAAARN NC(=O)[C@@H]([NH3+])CCC(=O)[O-] in-vivo N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO ZINC000002508224 24/34/40/169243440 FZHXIRIBWMQPQF-SLPGGIOYSA-N 1 179.172 AA -3.412 1 Mild mid AAEAMO [NH3+][C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO in-man biogenic N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO ZINC000002508224 24/34/38/169243438 FZHXIRIBWMQPQF-SLPGGIOYSA-N 0 179.172 AA -3.412 0 Mild ref AAEARN N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO in-man biogenic O=C[C@H](O)[C@@H](O)[C@@H](O)CO ZINC000002508230 28/67/21/375286721 PYMYPHUHKUWMLA-VAYJURFESA-N 0 150.13 AA -2.74 0 Mild ref AAEARN O=C[C@H](O)[C@@H](O)[C@@H](O)CO in-vitro O=C(O)CN1C[C@H](O)CC1=O ZINC000002559746 34/01/18/169340118 BMOXYLBGPIDAAN-SCSAIBSYSA-N -1 159.141 AA -1.336 0 Anodyne ref AAABRM O=C([O-])CN1C[C@H](O)CC1=O O=C1C=CC(=O)N1CCO ZINC000002565733 36/63/81/169366381 AXTADRUCVAUCRS-UHFFFAOYSA-N 0 141.126 AA -1.096 0 Anodyne ref AAAARN O=C1C=CC(=O)N1CCO NC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C=O ZINC000003643660 20/51/47/169205147 HDXVFGYNQCBFKD-JGWLITMVSA-N 0 179.172 AA -3.412 3 Mild high AAEAHN NC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C=O NC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C=O ZINC000003643660 20/51/45/169205145 HDXVFGYNQCBFKD-JGWLITMVSA-N 1 179.172 AA -3.412 0 Mild ref AAEARO [NH3+]C[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C=O NC(=O)CN1C[C@@H](O)CC1=O ZINC000003792328 15/14/64/169151464 IHLAQQPQKRMGSS-BYPYZUCNSA-N 0 158.157 AA -1.935 0 Anodyne ref AAAARN NC(=O)CN1C[C@@H](O)CC1=O world OC[C@H]1O[C@@H](S)[C@H](O)[C@@H](O)[C@@H]1O ZINC000003815614 32/04/90/351320490 JUSMHIGDXPKSID-DVKNGEFBSA-N -1 196.224 AA -2.284 3 Mild high AAEAHM OC[C@H]1O[C@@H]([S-])[C@H](O)[C@@H](O)[C@@H]1O in-vivo OC[C@H]1O[C@@H](S)[C@H](O)[C@@H](O)[C@@H]1O ZINC000003815614 32/04/77/351320477 JUSMHIGDXPKSID-DVKNGEFBSA-N 0 196.224 AA -2.284 0 Mild ref AAEARN OC[C@H]1O[C@@H](S)[C@H](O)[C@@H](O)[C@@H]1O in-vivo O=P(O)(O)OC(CO)CO ZINC000003830897 32/09/52/351320952 DHCLVCXQIBBOPH-UHFFFAOYSA-N -2 172.073 AA -1.551 0 Anodyne ref AAAARL O=P([O-])([O-])OC(CO)CO in-man endogenous NCCOS(=O)(=O)O ZINC000003860168 19/24/62/169192462 WSYUEVRAMDSJKL-UHFFFAOYSA-N 0 141.148 AA -1.235 0 Anodyne ref AAAARN [NH3+]CCOS(=O)(=O)[O-] O=C1C(=O)C(=O)C(=O)C(=O)C1=O ZINC000003861007 36/60/45/169366045 PKRGYJHUXHCUCN-UHFFFAOYSA-N 0 168.06 AA -2.585 0 Clean ref AACARN O=C1C(=O)C(=O)C(=O)C(=O)C1=O CN(CC(=O)O)C(=N)N ZINC000003861770 98/54/15/342985415 CVSVTCORWBXHQV-UHFFFAOYSA-N 0 131.135 AA -1.104 0 Anodyne ref AAAARN CN(CC(=O)[O-])C(N)=[NH2+] world endogenous O=S(=O)(O)CCO ZINC000003875755 32/28/05/351322805 SUMDYPCJJOFFON-UHFFFAOYSA-N -1 126.133 AA -1.133 0 Anodyne ref AAAARM O=S(=O)([O-])CCO in-man endogenous O[C@H]1COC[C@@H]1O ZINC000003881340 32/26/54/351322654 SSYDTHANSGMJTP-IMJSIDKUSA-N 0 104.105 AA -1.262 0 Anodyne ref AAAARN O[C@H]1COC[C@@H]1O in-vitro CO[C@H]1O[C@H](CN)[C@@H](O)[C@H](O)[C@H]1O ZINC000003956750 22/11/42/168221142 BJYPUAVFYCRNFH-ZFYZTMLRSA-N 0 193.199 AA -2.601 3 Anodyne high AAAAHN CO[C@H]1O[C@H](CN)[C@@H](O)[C@H](O)[C@H]1O CO[C@H]1O[C@H](CN)[C@@H](O)[C@H](O)[C@H]1O ZINC000003956750 22/11/39/168221139 BJYPUAVFYCRNFH-ZFYZTMLRSA-N 1 193.199 AA -2.601 0 Anodyne ref AAAARO CO[C@H]1O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]1O OC[C@@H]1CNCCO1 ZINC000004202629 32/49/37/351324937 VLAZLCVSFAYIIL-YFKPBYRVSA-N 0 117.148 AA -1.033 3 Anodyne high AAAAHN OC[C@@H]1CNCCO1 OC[C@@H]1CNCCO1 ZINC000004202629 32/49/33/351324933 VLAZLCVSFAYIIL-YFKPBYRVSA-N 0 117.148 AA -1.033 0 Anodyne ref AAAARN OC[C@@H]1C[NH2+]CCO1 OC[C@H]1CNCCO1 ZINC000004202630 32/48/32/351324832 VLAZLCVSFAYIIL-RXMQYKEDSA-N 0 117.148 AA -1.033 3 Anodyne high AAAAHN OC[C@H]1CNCCO1 OC[C@H]1CNCCO1 ZINC000004202630 32/48/28/351324828 VLAZLCVSFAYIIL-RXMQYKEDSA-N 0 117.148 AA -1.033 0 Anodyne ref AAAARN OC[C@H]1C[NH2+]CCO1 CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O ZINC000004261920 22/08/90/168220890 HOVAGTYPODGVJG-VEIUFWFVSA-N 0 194.183 AA -2.567 0 Anodyne ref AAAARN CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O biogenic in-vivo CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O ZINC000004262102 22/07/64/168220764 HOVAGTYPODGVJG-PZRMXXKTSA-N 0 194.183 AA -2.567 0 Anodyne ref AAAARN CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O in-vivo NC[C@H](O)CO ZINC000004658593 21/34/09/169213409 KQIGMPWTAHJUMN-VKHMYHEASA-N 1 91.11 AA -1.702 0 Anodyne ref AAAARO [NH3+]C[C@H](O)CO in-vitro