PC-Compounds ::= { { id { id cid 68282782 }, 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 }, element { o, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14, 14, 15, 17, 17, 18, 19, 20, 20, 20, 21, 21, 21 }, aid2 { 15, 20, 16, 21, 7, 8, 11, 5, 10, 17, 19, 18, 35, 36, 10, 22, 23, 9, 13, 12, 14, 24, 25, 12, 26, 27, 15, 28, 16, 29, 16, 18, 30, 19, 31, 32, 33, 34, 37, 38, 39 }, order { single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, double, double, single, single, single, single, single, 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, 31, 32, 33, 34, 35, 36, 37, 38, 39 }, conformers { { x { { 2, 10, 0 }, { 2, 10, 0 }, { 55443, 10, -4 }, { 71441, 10, -4 }, { 80957, 10, -4 }, { 68396, 10, -4 }, { 5855, 10, -3 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 68335, 10, -4 }, { 61279, 10, -4 }, { 55443, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 65577, 10, -4 }, { 71469, 10, -4 }, { 80974, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 52411, 10, -4 }, { 58344, 10, -4 }, { 74473, 10, -4 }, { 6854, 10, -3 }, { 67479, 10, -4 }, { 57369, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 59377, 10, -4 }, { 85997, 10, -4 }, { 138, 10, -2 }, { 2, 10, 0 }, { 262, 10, -2 }, { 72552, 10, -4 }, { 62333, 10, -4 }, { 262, 10, -2 }, { 2, 10, 0 }, { 138, 10, -2 } }, y { { 9708, 10, -4 }, { 29708, 10, -4 }, { 11661, 10, -4 }, { -9412, 10, -4 }, { -12485, 10, -4 }, { -35108, 10, -4 }, { 2156, 10, -4 }, { 14708, 10, -4 }, { 24708, 10, -4 }, { 94, 10, -4 }, { 19708, 10, -4 }, { 27756, 10, -4 }, { 9708, 10, -4 }, { 29708, 10, -4 }, { 14708, 10, -4 }, { 24708, 10, -4 }, { -17512, 10, -4 }, { -25592, 10, -4 }, { -22485, 10, -4 }, { -292, 10, -4 }, { 39708, 10, -4 }, { 1282, 10, -4 }, { -4041, 10, -4 }, { 967, 10, -4 }, { 629, 10, -3 }, { 19708, 10, -4 }, { 33649, 10, -4 }, { 3508, 10, -4 }, { 35908, 10, -4 }, { -17523, 10, -4 }, { -26121, 10, -4 }, { -292, 10, -4 }, { -6492, 10, -4 }, { -292, 10, -4 }, { -39708, 10, -4 }, { -36408, 10, -4 }, { 39708, 10, -4 }, { 45908, 10, -4 }, { 39708, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 4, 4, 5, 8, 8, 9, 9, 11, 13, 14, 15, 17, 18 }, aid2 { 8, 11, 5, 17, 19, 9, 13, 12, 14, 12, 15, 16, 16, 18, 19 } } } } } }, 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 "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 344, 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 4 }, { 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 1 }, { 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 5 }, { 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 '00000371E073B000000000000000000000000000000162C000003000 0000000000005801FC00001E00180000000C0CC19E063EC6F34C1400A20334674400928C2031B2 2018D8203EFC980D66E2C4F1DB94B42A66D819CAE807B0D0B30E20400102000240004080020400 048000000000000000'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 "1-[2-(5,6-dimethoxyindol-1-yl)ethyl]pyrazol-4-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 "1-[2-(5,6-dimethoxy-1-indolyl)ethyl]-4-pyrazolamine" }, { 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 "1-[2-(5,6-dimethoxyindol-1-yl)ethyl]pyrazol-4-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 "1-[2-(5,6-dimethoxyindol-1-yl)ethyl]pyrazol-4-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 "1-[2-(5,6-dimethoxyindol-1-yl)ethyl]pyrazol-4-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-(5,6-dimethoxyindol-1-yl)ethyl]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/C15H18N4O2/c1-20-14-7-11-3-4-18(13(11)8-15(14)21- 2)5-6-19-10-12(16)9-17-19/h3-4,7-10H,5-6,16H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "QGXVBMKHNQMUAF-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 11, 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 "286.14297583" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C15H18N4O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "286.33" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=C(C=C2C(=C1)C=CN2CCN3C=C(C=N3)N)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=C(C=C2C(=C1)C=CN2CCN3C=C(C=N3)N)OC" }, { 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 { 672, 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 "286.14297583" } }, count { heavy-atom 21, 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 } } }