PC-Compound ::= { id { id cid 70580365 }, 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 }, element { o, o, o, o, n, n, n, n, n, n, n, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 18, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 28, 28 }, aid2 { 12, 15, 13, 35, 14, 36, 16, 25, 12, 17, 18, 17, 20, 37, 17, 19, 18, 27, 23, 27, 23, 54, 55, 28, 56, 57, 13, 29, 14, 30, 15, 31, 16, 32, 33, 34, 19, 23, 21, 38, 39, 22, 40, 41, 24, 42, 43, 26, 44, 45, 46, 47, 48, 28, 49, 50, 51, 52, 53 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 12, above 1, top 5, bottom 13, below 29, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 2, top 12, bottom 14, below 30, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 3, top 13, bottom 15, below 31, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 1, top 14, bottom 16, below 32, 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 }, conformers { { x { { 44026, 10, -4 }, { 67485, 10, -4 }, { 67523, 10, -4 }, { 37066, 10, -4 }, { 46783, 10, -4 }, { 62619, 10, -4 }, { 46783, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 112619, 10, -4 }, { 49889, 10, -4 }, { 59405, 10, -4 }, { 59422, 10, -4 }, { 49917, 10, -4 }, { 46844, 10, -4 }, { 52619, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 67619, 10, -4 }, { 77619, 10, -4 }, { 82619, 10, -4 }, { 2866, 10, -3 }, { 92619, 10, -4 }, { 33992, 10, -4 }, { 97619, 10, -4 }, { 2, 10, 0 }, { 107619, 10, -4 }, { 54266, 10, -4 }, { 64934, 10, -4 }, { 64942, 10, -4 }, { 43795, 10, -4 }, { 52985, 10, -4 }, { 47071, 10, -4 }, { 73154, 10, -4 }, { 66886, 10, -4 }, { 65719, 10, -4 }, { 61793, 10, -4 }, { 68695, 10, -4 }, { 83445, 10, -4 }, { 76542, 10, -4 }, { 76793, 10, -4 }, { 83695, 10, -4 }, { 98445, 10, -4 }, { 91542, 10, -4 }, { 39892, 10, -4 }, { 32086, 10, -4 }, { 28092, 10, -4 }, { 91793, 10, -4 }, { 98695, 10, -4 }, { 14631, 10, -4 }, { 113445, 10, -4 }, { 106542, 10, -4 }, { 23291, 10, -4 }, { 3403, 10, -3 }, { 118819, 10, -4 }, { 109519, 10, -4 } }, y { { 18228, 10, -4 }, { 7309, 10, -4 }, { 29065, 10, -4 }, { 3792, 10, -3 }, { 622, 10, -4 }, { -7425, 10, -4 }, { -15472, 10, -4 }, { 2575, 10, -4 }, { -12425, 10, -4 }, { -27425, 10, -4 }, { -42066, 10, -4 }, { 10127, 10, -4 }, { 13201, 10, -4 }, { 23201, 10, -4 }, { 26308, 10, -4 }, { 35824, 10, -4 }, { -7425, 10, -4 }, { -2425, 10, -4 }, { -12425, 10, -4 }, { -16085, 10, -4 }, { -16085, 10, -4 }, { -24746, 10, -4 }, { -17425, 10, -4 }, { -24746, 10, -4 }, { 47436, 10, -4 }, { -33406, 10, -4 }, { -2425, 10, -4 }, { -33406, 10, -4 }, { 5736, 10, -4 }, { 16006, 10, -4 }, { 20377, 10, -4 }, { 27288, 10, -4 }, { 36676, 10, -4 }, { 42019, 10, -4 }, { 9821, 10, -4 }, { 35232, 10, -4 }, { -2056, 10, -4 }, { -18206, 10, -4 }, { -22191, 10, -4 }, { -13965, 10, -4 }, { -998, 10, -3 }, { -26866, 10, -4 }, { -30852, 10, -4 }, { -22625, 10, -4 }, { -1864, 10, -3 }, { 49341, 10, -4 }, { 53335, 10, -4 }, { 4553, 10, -3 }, { -35526, 10, -4 }, { -39512, 10, -4 }, { 675, 10, -4 }, { -31285, 10, -4 }, { -273, 10, -2 }, { -30525, 10, -4 }, { -30525, 10, -4 }, { -42066, 10, -4 }, { -47436, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wedge-down, wedge-up, wedge-up, wedge-down, aromatic, aromatic }, aid1 { 5, 5, 7, 7, 8, 8, 9, 9, 12, 13, 14, 15, 18, 19 }, aid2 { 17, 18, 17, 19, 18, 27, 23, 27, 5, 2, 3, 16, 19, 23 } } } } } }, 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 { 477, 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 10 }, { 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 5 }, { 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 10 }, { 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 '00000371E07BB8000000000000000000000000000001624000002C0000 00000000005801F800001E0010080000081CE1970607F0BFCC1600A0010661640080802D1110A0 0150A028541083580240C8401E44080F1002D30021F0300A000000000000000000000000000000 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 "(2R,3R,4S,5R)-2-[6-amino-8-(6-aminohexylamino)purin-9-yl]-5- (methoxymethyl)tetrahydrofuran-3,4-diol" }, { 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 "(2R,3R,4S,5R)-2-[6-amino-8-(6-aminohexylamino)-9-purinyl]-5- (methoxymethyl)oxolane-3,4-diol" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "(2R,3R,4S,5R)-2-[6-amino-8-(6-aminohexylamino)purin-9-yl]-5- (methoxymethyl)oxolane-3,4-diol" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "(2R,3R,4S,5R)-2-[6-azanyl-8-(6-azanylhexylamino)purin-9-yl]- 5-(methoxymethyl)oxolane-3,4-diol" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "(2R,3R,4S,5R)-2-[6-amino-8-(6-aminohexylamino)purin-9-yl]-5- (methoxymethyl)tetrahydrofuran-3,4-diol" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "InChI=1S/C17H29N7O4/c1-27-8-10-12(25)13(26)16(28-10)24-15-11 (14(19)21-9-22-15)23-17(24)20-7-5-3-2-4-6-18/h9-10,12-13,16,25-26H,2-8,18H2,1H 3,(H,20,23)(H2,19,21,22)/t10-,12-,13-,16-/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "RCUHOOOUICGXRQ-XNIJJKJLSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.11.26" }, value fval { -11, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 395228102, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "C17H29N7O4" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 39545666, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "COCC1C(C(C(O1)N2C3=C(C(=NC=N3)N)N=C2NCCCCCCN)O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "COC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C3=C(C(=NC=N3)N)N=C2NCCCCC CN)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 { 167, 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 { 395228102, 10, -6 } } }, count { heavy-atom 28, 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 6 } }