PC-Compounds ::= { { id { id cid 69599408 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34 }, element { p, o, o, o, o, o, o, o, o, n, n, n, n, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 4, 4, 5, 5, 6, 7, 9, 10, 10, 10, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 20 }, aid2 { 3, 6, 7, 8, 16, 17, 14, 15, 28, 18, 30, 31, 32, 21, 11, 16, 19, 20, 19, 20, 21, 33, 34, 15, 16, 22, 17, 23, 24, 18, 25, 26, 27, 29, 21 }, order { single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 14, above 3, top 16, bottom 15, below 22, parity counterclockwise, type tetrahedral }, tetrahedral { center 15, above 4, top 14, bottom 17, below 23, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 2, top 10, bottom 14, below 24, parity clockwise, type tetrahedral }, tetrahedral { center 17, above 2, top 15, bottom 18, below 25, parity clockwise, type tetrahedral } }, coords { { type { twod, computed, units-unknown }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34 }, conformers { { x { { 33548, 10, -4 }, { 47208, 10, -4 }, { 42208, 10, -4 }, { 24608, 10, -4 }, { 35398, 10, -4 }, { 24888, 10, -4 }, { 38548, 10, -4 }, { 28548, 10, -4 }, { 87579, 10, -4 }, { 59809, 10, -4 }, { 67899, 10, -4 }, { 72899, 10, -4 }, { 92931, 10, -4 }, { 42208, 10, -4 }, { 34118, 10, -4 }, { 50298, 10, -4 }, { 37208, 10, -4 }, { 3133, 10, -3 }, { 62899, 10, -4 }, { 75989, 10, -4 }, { 855, 10, -2 }, { 36684, 10, -4 }, { 29734, 10, -4 }, { 54682, 10, -4 }, { 40023, 10, -4 }, { 27024, 10, -4 }, { 2619, 10, -3 }, { 2, 10, 0 }, { 59255, 10, -4 }, { 31754, 10, -4 }, { 24888, 10, -4 }, { 35448, 10, -4 }, { 98828, 10, -4 }, { 91642, 10, -4 } }, y { { 193, 10, -2 }, { -11088, 10, -4 }, { 143, 10, -2 }, { 1512, 10, -4 }, { -28314, 10, -4 }, { 243, 10, -2 }, { 2796, 10, -3 }, { 1064, 10, -3 }, { -11359, 10, -4 }, { 1512, 10, -4 }, { -4365, 10, -4 }, { 11023, 10, -4 }, { 5114, 10, -4 }, { 43, 10, -2 }, { -1578, 10, -4 }, { -1578, 10, -4 }, { -11088, 10, -4 }, { -19178, 10, -4 }, { 11023, 10, -4 }, { 1512, 10, -4 }, { -1578, 10, -4 }, { 7115, 10, -4 }, { -5962, 10, -4 }, { -5962, 10, -4 }, { -16612, 10, -4 }, { -14719, 10, -4 }, { -22645, 10, -4 }, { -2636, 10, -4 }, { 16039, 10, -4 }, { -3333, 10, -3 }, { 305, 10, -2 }, { 3333, 10, -3 }, { 3198, 10, -4 }, { 11178, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, wedge-up, wedge-up, wedge-down, wedge-down }, aid1 { 10, 10, 11, 12, 12, 14, 15, 16, 17 }, aid2 { 11, 19, 20, 19, 20, 3, 4, 10, 18 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 446, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 10 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 5 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 5 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371C073BC020000000000000000000000000001624000000000 00000000000000018000001E00180820000814E183060510064817102A400331348010800B1280 A01540008800008358020088201E40000F0802130000F030020000000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[(2R,3R,4R,5R)-2-(3-carbamoyl-1,2,4-triazol-1-yl)-4-hydrox y-5-(hydroxymethyl)tetrahydrofuran-3-yl] dihydrogen phosphate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[(2R,3R,4R,5R)-2-(3-carbamoyl-1,2,4-triazol-1-yl)-4-hydrox y-5-(hydroxymethyl)-3-oxolanyl] dihydrogen phosphate" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[(2R,3R,4R,5R)-2-(3-carbamoyl- 1,2,4-triazol-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[(2R,3R,4R,5R)-2-(3-carbamoyl-1,2,4-triazol-1-yl)-4-hydrox y-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[(2R,3R,4R,5R)-2-(3-aminocarbonyl-1,2,4-triazol-1-yl)-5-(h ydroxymethyl)-4-oxidanyl-oxolan-3-yl] dihydrogen phosphate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[(2R,3R,4R,5R)-2-(3-carbamoyl-1,2,4-triazol-1-yl)-4-hydrox y-5-methylol-tetrahydrofuran-3-yl] dihydrogen phosphate" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C8H13N4O8P/c9-6(15)7-10-2-12(11-7)8-5(20-21(16,17 )18)4(14)3(1-13)19-8/h2-5,8,13-14H,1H2,(H2,9,15)(H2,16,17,18)/t3-,4-,5-,8-/m1/ s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "JIQDJWUPEAPRRM-AFCXAGJDSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { -29, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "324.04710038" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C8H13N4O8P" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "324.18" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1=NC(=NN1C2C(C(C(O2)CO)O)OP(=O)(O)O)C(=O)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1=NC(=NN1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)OP(=O)(O)O)C(= O)N" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 19, 10, 1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "324.04710038" } }, count { heavy-atom 21, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }