PC-Compounds ::= { { id { id cid 62137350 }, 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 }, element { n, n, n, n, n, n, n, n, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 2, 2, 2, 3, 3, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 12, 13, 14, 14, 16, 17, 18 }, aid2 { 9, 11, 13, 4, 10, 14, 12, 13, 17, 11, 18, 15, 18, 15, 27, 28, 16, 29, 30, 10, 19, 20, 21, 22, 12, 15, 23, 16, 24, 17, 25, 26 }, order { single, single, single, single, single, single, single, double, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single } }, 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 }, conformers { { x { { 46783, 10, -4 }, { 62781, 10, -4 }, { 46783, 10, -4 }, { 72297, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 59735, 10, -4 }, { 49889, 10, -4 }, { 59674, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 52619, 10, -4 }, { 56917, 10, -4 }, { 2866, 10, -3 }, { 62809, 10, -4 }, { 72314, 10, -4 }, { 2, 10, 0 }, { 43751, 10, -4 }, { 49684, 10, -4 }, { 65812, 10, -4 }, { 5988, 10, -3 }, { 58819, 10, -4 }, { 50717, 10, -4 }, { 77336, 10, -4 }, { 14631, 10, -4 }, { 23291, 10, -4 }, { 3403, 10, -3 }, { 63892, 10, -4 }, { 53673, 10, -4 } }, y { { 10111, 10, -4 }, { -10962, 10, -4 }, { 26206, 10, -4 }, { -14035, 10, -4 }, { 8158, 10, -4 }, { 23158, 10, -4 }, { 38158, 10, -4 }, { -36658, 10, -4 }, { 606, 10, -4 }, { -1456, 10, -4 }, { 13158, 10, -4 }, { 23158, 10, -4 }, { 18158, 10, -4 }, { -19062, 10, -4 }, { 28158, 10, -4 }, { -27142, 10, -4 }, { -24035, 10, -4 }, { 13158, 10, -4 }, { -268, 10, -4 }, { -5591, 10, -4 }, { -583, 10, -4 }, { 474, 10, -3 }, { 18158, 10, -4 }, { -19073, 10, -4 }, { -27671, 10, -4 }, { 10058, 10, -4 }, { 41258, 10, -4 }, { 41258, 10, -4 }, { -41258, 10, -4 }, { -37958, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 6, 11, 12, 14, 16 }, aid2 { 11, 13, 4, 14, 12, 13, 17, 11, 18, 15, 18, 12, 15, 16, 17 } } } } } }, 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 "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 287, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 3 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value binary '00000371C073C000000000000000000000000000000162C000002C00 0000000000005801FE00001C00180000000808C117042DF0BF4C1000A2011667640090842D1192 A0115020287410804880404940148408081802C000200000000000000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "9-[2-(4-aminopyrazol-1-yl)ethyl]purin-6-amine" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "9-[2-(4-amino-1-pyrazolyl)ethyl]-6-purinamine" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "9-[2-(4-aminopyrazol-1-yl)ethyl]purin-6-amine" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "9-[2-(4-aminopyrazol-1-yl)ethyl]purin-6-amine" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "9-[2-(4-azanylpyrazol-1-yl)ethyl]purin-6-amine" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "[1-(2-adenin-9-ylethyl)pyrazol-4-yl]amine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C10H12N8/c11-7-3-16-18(4-7)2-1-17-6-15-8-9(12)13- 5-14-10(8)17/h3-6H,1-2,11H2,(H2,12,13,14)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "DJGPCYYQNBATAD-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { -9, 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 "244.11849242" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C10H12N8" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "244.26" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=C(C=NN1CCN2C=NC3=C(N=CN=C32)N)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=C(C=NN1CCN2C=NC3=C(N=CN=C32)N)N" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 114, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "244.11849242" } }, count { heavy-atom 18, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }