PC-Compound ::= { id { id cid 70299144 }, 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, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63 }, element { p, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, n, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 9, 9, 10, 11, 12, 13, 15, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 25, 25, 25, 26, 26, 27, 28, 28, 29, 29, 30, 30, 32, 32, 34, 34, 35, 35, 36, 36 }, aid2 { 8, 12, 13, 14, 23, 24, 27, 28, 21, 51, 22, 52, 25, 53, 26, 54, 29, 30, 57, 31, 33, 62, 63, 37, 38, 24, 31, 32, 27, 33, 34, 31, 37, 58, 33, 38, 60, 22, 23, 39, 24, 40, 29, 41, 42, 26, 27, 43, 28, 44, 45, 30, 46, 47, 48, 49, 50, 35, 55, 36, 56, 37, 59, 38, 61 }, order { single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 21, above 4, top 22, bottom 23, below 39, parity clockwise, type tetrahedral }, tetrahedral { center 22, above 5, top 24, bottom 21, below 40, parity counterclockwise, type tetrahedral }, tetrahedral { center 23, above 2, top 21, bottom 29, below 41, parity clockwise, type tetrahedral }, tetrahedral { center 24, above 2, top 17, bottom 22, below 42, parity clockwise, type tetrahedral }, tetrahedral { center 25, above 6, top 27, bottom 26, below 43, parity counterclockwise, type tetrahedral }, tetrahedral { center 26, above 7, top 25, bottom 28, below 44, parity clockwise, type tetrahedral }, tetrahedral { center 27, above 3, top 18, bottom 25, below 45, parity clockwise, type tetrahedral }, tetrahedral { center 28, above 3, top 26, bottom 30, below 46, 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, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63 }, conformers { { x { { 115585, 10, -4 }, { 96974, 10, -4 }, { 30298, 10, -4 }, { 78006, 10, -4 }, { 71283, 10, -4 }, { 4608, 10, -4 }, { 1133, 10, -3 }, { 109707, 10, -4 }, { 43031, 10, -4 }, { 71563, 10, -4 }, { 4888, 10, -4 }, { 121463, 10, -4 }, { 123675, 10, -4 }, { 107495, 10, -4 }, { 88884, 10, -4 }, { 22208, 10, -4 }, { 88884, 10, -4 }, { 22208, 10, -4 }, { 80224, 10, -4 }, { 13548, 10, -4 }, { 83884, 10, -4 }, { 80794, 10, -4 }, { 93884, 10, -4 }, { 88884, 10, -4 }, { 14118, 10, -4 }, { 17208, 10, -4 }, { 22208, 10, -4 }, { 27208, 10, -4 }, { 99762, 10, -4 }, { 33086, 10, -4 }, { 80224, 10, -4 }, { 97544, 10, -4 }, { 13548, 10, -4 }, { 30868, 10, -4 }, { 97544, 10, -4 }, { 30868, 10, -4 }, { 88884, 10, -4 }, { 22208, 10, -4 }, { 7776, 10, -3 }, { 7641, 10, -3 }, { 100007, 10, -4 }, { 8336, 10, -3 }, { 9734, 10, -4 }, { 11085, 10, -4 }, { 16684, 10, -4 }, { 33332, 10, -4 }, { 94189, 10, -4 }, { 101471, 10, -4 }, { 27514, 10, -4 }, { 34795, 10, -4 }, { 80528, 10, -4 }, { 66676, 10, -4 }, { 0, 10, 0 }, { 13852, 10, -4 }, { 102913, 10, -4 }, { 36238, 10, -4 }, { 46676, 10, -4 }, { 74854, 10, -4 }, { 102913, 10, -4 }, { 8179, 10, -4 }, { 36238, 10, -4 }, { 127629, 10, -4 }, { 123027, 10, -4 } }, y { { 809, 10, -3 }, { 32736, 10, -4 }, { 28148, 10, -4 }, { 15135, 10, -4 }, { 35826, 10, -4 }, { 31238, 10, -4 }, { 10547, 10, -4 }, { 1618, 10, -3 }, { 11593, 10, -4 }, { 48614, 10, -4 }, { 44026, 10, -4 }, { 0, 10, 0 }, { 13968, 10, -4 }, { 2212, 10, -4 }, { 78614, 10, -4 }, { 74026, 10, -4 }, { 48614, 10, -4 }, { 44026, 10, -4 }, { 63614, 10, -4 }, { 59026, 10, -4 }, { 23225, 10, -4 }, { 32736, 10, -4 }, { 23225, 10, -4 }, { 38614, 10, -4 }, { 28148, 10, -4 }, { 18638, 10, -4 }, { 34026, 10, -4 }, { 18638, 10, -4 }, { 15135, 10, -4 }, { 10547, 10, -4 }, { 53614, 10, -4 }, { 53614, 10, -4 }, { 49026, 10, -4 }, { 49026, 10, -4 }, { 63614, 10, -4 }, { 59026, 10, -4 }, { 68614, 10, -4 }, { 64026, 10, -4 }, { 24195, 10, -4 }, { 28352, 10, -4 }, { 24195, 10, -4 }, { 41428, 10, -4 }, { 23764, 10, -4 }, { 19608, 10, -4 }, { 36841, 10, -4 }, { 19608, 10, -4 }, { 12417, 10, -4 }, { 9175, 10, -4 }, { 783, 10, -3 }, { 4588, 10, -4 }, { 9471, 10, -4 }, { 31677, 10, -4 }, { 2709, 10, -3 }, { 4883, 10, -4 }, { 50514, 10, -4 }, { 45926, 10, -4 }, { 6577, 10, -4 }, { 66714, 10, -4 }, { 66714, 10, -4 }, { 62126, 10, -4 }, { 62126, 10, -4 }, { 648, 10, -4 }, { 20134, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wedge-up, wedge-up, wedge-down, wedge-down, wedge-up, wedge-up, wedge-down, wedge-down, aromatic, aromatic, aromatic, aromatic }, aid1 { 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 23, 24, 25, 26, 27, 28, 32, 34, 35, 36 }, aid2 { 31, 32, 33, 34, 31, 37, 33, 38, 4, 5, 29, 17, 6, 7, 18, 30, 35, 36, 37, 38 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 888, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 15 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 9 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 6 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value binary '00000371E07BBC02000000000000000000000000000122400000204000 000000000000000000001E00100820000814E18006010003C00710884021565080800000000200 0800000800408310020080000E40000F17221300C0F03002000000000000000000000000000000 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofu ran-2-yl]pyrimidine-2,4-dione;[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-d ihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-oxolanyl] pyrimidine-2,4-dione;[(2R,3S,4R,5R)-5-(2,4-dioxo-1-pyrimidinyl)-3,4-dihydroxy- 2-oxolanyl]methyl dihydrogen phosphate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] pyrimidine-2,4-dione;[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyo xolan-2-yl]methyl dihydrogen phosphate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "[(2R,3S,4R,5R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4- bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate;1-[(2R,3R,4S,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]pyr imidine-2,4-dione" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methylol-tetrahydrofuran-2- yl]pyrimidine-2,4-quinone;[(2R,3S,4R,5R)-5-(2,4-diketopyrimidin-1-yl)-3,4-dihy droxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "InChI=1S/C9H13N2O9P.C9H12N2O6/c12-5-1-2-11(9(15)10-5)8-7(14) 6(13)4(20-8)3-19-21(16,17)18;12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1 -2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18);1-2,4,6-8,12,14-15H,3H2,(H,10,13 ,16)/t2*4-,6-,7-,8-/m11/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "GOWFCSCGFXUJNV-SGOXFDQRSA-N" }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 568105403, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "C18H25N4O15P" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 568382662, 10, -6 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "C1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)O)O.C1=CN(C(=O)NC1=O)C2C(C(C( O2)COP(=O)(O)O)O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O.C1=CN(C (=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 285, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 568105403, 10, -6 } } }, count { heavy-atom 38, atom-chiral 8, atom-chiral-def 8, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 2, tautomers 9 } }