PC-Compound ::= { id { id cid 53244711 }, 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 }, element { o, o, o, o, n, n, n, n, n, n, c, c, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 13, 13, 14, 14, 15, 15, 16, 17, 18, 20, 20, 20, 21, 21, 21, 22, 23, 24, 24, 25, 25, 26, 27, 27, 28, 28, 29, 29, 30 }, aid2 { 12, 14, 11, 37, 13, 38, 15, 40, 12, 16, 17, 17, 18, 16, 23, 19, 20, 43, 19, 23, 22, 24, 47, 12, 13, 31, 32, 14, 33, 15, 34, 35, 36, 18, 39, 19, 21, 41, 42, 22, 44, 45, 26, 46, 25, 27, 26, 28, 48, 29, 49, 30, 50, 30, 51, 52 }, order { single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 11, above 2, top 12, bottom 13, below 31, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 1, top 5, bottom 11, below 32, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 3, top 11, bottom 14, below 33, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 1, top 13, bottom 15, below 34, 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 }, conformers { { x { { 83434, 10, -4 }, { 106894, 10, -4 }, { 106932, 10, -4 }, { 92957, 10, -4 }, { 86192, 10, -4 }, { 86192, 10, -4 }, { 68069, 10, -4 }, { 68069, 10, -4 }, { 59409, 10, -4 }, { 49718, 10, -4 }, { 98814, 10, -4 }, { 89298, 10, -4 }, { 98832, 10, -4 }, { 89326, 10, -4 }, { 86253, 10, -4 }, { 7673, 10, -3 }, { 92028, 10, -4 }, { 7673, 10, -3 }, { 68069, 10, -4 }, { 59409, 10, -4 }, { 59409, 10, -4 }, { 50749, 10, -4 }, { 59409, 10, -4 }, { 4, 10, 0 }, { 35, 10, -1 }, { 41671, 10, -4 }, { 35, 10, -1 }, { 25, 10, -1 }, { 25, 10, -1 }, { 2, 10, 0 }, { 104343, 10, -4 }, { 83173, 10, -4 }, { 97872, 10, -4 }, { 83204, 10, -4 }, { 82444, 10, -4 }, { 80773, 10, -4 }, { 112563, 10, -4 }, { 112591, 10, -4 }, { 98228, 10, -4 }, { 91051, 10, -4 }, { 57288, 10, -4 }, { 53303, 10, -4 }, { 73439, 10, -4 }, { 6153, 10, -3 }, { 65515, 10, -4 }, { 5404, 10, -3 }, { 54333, 10, -4 }, { 40392, 10, -4 }, { 381, 10, -2 }, { 219, 10, -2 }, { 219, 10, -2 }, { 138, 10, -2 } }, y { { 27688, 10, -4 }, { 1677, 10, -3 }, { 38526, 10, -4 }, { 52704, 10, -4 }, { 10083, 10, -4 }, { -6012, 10, -4 }, { 12035, 10, -4 }, { -17964, 10, -4 }, { -2964, 10, -4 }, { -47852, 10, -4 }, { 22662, 10, -4 }, { 19588, 10, -4 }, { 32662, 10, -4 }, { 35768, 10, -4 }, { 45284, 10, -4 }, { 7036, 10, -4 }, { 2036, 10, -4 }, { -2964, 10, -4 }, { -7964, 10, -4 }, { -22964, 10, -4 }, { -32964, 10, -4 }, { -37964, 10, -4 }, { 7036, 10, -4 }, { -49944, 10, -4 }, { -41284, 10, -4 }, { -33913, 10, -4 }, { -58604, 10, -4 }, { -41284, 10, -4 }, { -58604, 10, -4 }, { -49944, 10, -4 }, { 25467, 10, -4 }, { 18629, 10, -4 }, { 38787, 10, -4 }, { 36749, 10, -4 }, { 50176, 10, -4 }, { 42383, 10, -4 }, { 19282, 10, -4 }, { 35994, 10, -4 }, { 2036, 10, -4 }, { 58604, 10, -4 }, { -17138, 10, -4 }, { -24041, 10, -4 }, { -21064, 10, -4 }, { -38791, 10, -4 }, { -31888, 10, -4 }, { 10136, 10, -4 }, { -51992, 10, -4 }, { -27847, 10, -4 }, { -63973, 10, -4 }, { -35914, 10, -4 }, { -63973, 10, -4 }, { -49944, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wedge-up, wedge-down, wedge-up, wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 6, 6, 7, 7, 9, 9, 10, 10, 11, 12, 13, 14, 16, 18, 22, 24, 24, 25, 25, 27, 28, 29 }, aid2 { 16, 17, 17, 18, 16, 23, 19, 23, 22, 24, 2, 5, 3, 15, 18, 19, 26, 25, 27, 26, 28, 29, 30, 30 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.06.29" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value fval { 588, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value ival 8 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value ival 5 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value ival 6 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value binary '00000371E07BB800000000000000000000000000000162C480003C4000 00000000005801FE00001E00100800000C1CE19F0635F0FFCD9600A0032663640082802D3112A0 09D9A03874988B78E2C0D9D19E64086F9002DBC827F0B0820E0000000000020000000000000004 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[2-(1H-indol-2-yl)ethyl amino]purin-9-yl]tetrahydrofuran-3,4-diol" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[2-(1H-indol-2-yl)ethyl amino]-9-purinyl]oxolane-3,4-diol" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[2-(1H-indol-2-yl)ethyl amino]purin-9-yl]oxolane-3,4-diol" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[2-(1H-indol-2-yl)ethyl amino]purin-9-yl]oxolane-3,4-diol" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "(2R,3R,4S,5R)-2-[6-[2-(1H-indol-2-yl)ethylamino]purin-9-yl]- 5-methylol-tetrahydrofuran-3,4-diol" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "InChI=1S/C20H22N6O4/c27-8-14-16(28)17(29)20(30-14)26-10-24-1 5-18(22-9-23-19(15)26)21-6-5-12-7-11-3-1-2-4-13(11)25-12/h1-4,7,9-10,14,16-17, 20,25,27-29H,5-6,8H2,(H,21,22,23)/t14-,16-,17-,20-/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "BWURXSTZXPDZIH-WVSUBDOOSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.05.21" }, value fval { 17, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 410170253, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "C20H22N6O4" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 41042648, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "C1=CC=C2C(=C1)C=C(N2)CCNC3=NC=NC4=C3N=CN4C5C(C(C(O5)CO)O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "C1=CC=C2C(=C1)C=C(N2)CCNC3=NC=NC4=C3N=CN4[C@H]5[C@@H]([C@@H] ([C@H](O5)CO)O)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value fval { 141, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 410170253, 10, -6 } } }, count { heavy-atom 30, 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 3 } }