PC-Compounds ::= { { id { id cid 68985691 }, 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 }, element { o, o, o, 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, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14, 14, 15, 17, 17, 18, 19, 19, 20, 20, 20 }, aid2 { 9, 10, 12, 20, 16, 18, 16, 17, 19, 37, 38, 7, 8, 9, 21, 8, 22, 23, 24, 25, 26, 27, 11, 12, 13, 28, 14, 15, 16, 15, 29, 30, 18, 19, 31, 32, 33, 34, 35, 36 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, double, 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 }, conformers { { x { { 4732, 10, -3 }, { 64641, 10, -4 }, { 72731, 10, -4 }, { 56551, 10, -4 }, { 5783, 10, -3 }, { 3, 10, 0 }, { 2, 10, 0 }, { 25, 10, -1 }, { 3866, 10, -3 }, { 55981, 10, -4 }, { 55981, 10, -4 }, { 64641, 10, -4 }, { 64641, 10, -4 }, { 73301, 10, -4 }, { 73301, 10, -4 }, { 64641, 10, -4 }, { 59641, 10, -4 }, { 69641, 10, -4 }, { 53763, 10, -4 }, { 73301, 10, -4 }, { 28395, 10, -4 }, { 18923, 10, -4 }, { 14174, 10, -4 }, { 2025, 10, -3 }, { 2975, 10, -3 }, { 42646, 10, -4 }, { 34675, 10, -4 }, { 50611, 10, -4 }, { 78671, 10, -4 }, { 78671, 10, -4 }, { 73285, 10, -4 }, { 48623, 10, -4 }, { 49456, 10, -4 }, { 70201, 10, -4 }, { 78671, 10, -4 }, { 76401, 10, -4 }, { 54186, 10, -4 }, { 63997, 10, -4 } }, y { { -26315, 10, -4 }, { -36315, 10, -4 }, { 9563, 10, -4 }, { 9563, 10, -4 }, { 36299, 10, -4 }, { -26315, 10, -4 }, { -26315, 10, -4 }, { -34975, 10, -4 }, { -21315, 10, -4 }, { -21315, 10, -4 }, { -11315, 10, -4 }, { -26315, 10, -4 }, { -6315, 10, -4 }, { -21315, 10, -4 }, { -11315, 10, -4 }, { 3685, 10, -4 }, { 19073, 10, -4 }, { 19073, 10, -4 }, { 27164, 10, -4 }, { -41315, 10, -4 }, { -20326, 10, -4 }, { -20209, 10, -4 }, { -28436, 10, -4 }, { -3896, 10, -3 }, { -3896, 10, -3 }, { -16566, 10, -4 }, { -16566, 10, -4 }, { -8215, 10, -4 }, { -24415, 10, -4 }, { -8215, 10, -4 }, { 24089, 10, -4 }, { 30631, 10, -4 }, { 22704, 10, -4 }, { -46684, 10, -4 }, { -44415, 10, -4 }, { -35946, 10, -4 }, { 41315, 10, -4 }, { 36947, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 4, 4, 10, 10, 11, 12, 13, 14, 17 }, aid2 { 16, 18, 16, 17, 11, 12, 13, 14, 15, 15, 18 } } } } } }, 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 { 312, 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 5 }, { 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 6 }, { 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 '00000371E07330000000000000000000000018000001600000003000 0000000000000001C000001E00100000000D0CE19E06328692481440A8032D72D4048288202F62 200888A1B7ACD80F66BA84B53B9F392AE6C4119AA987FAFC3ECE20000100000040004000020000 008000000000000000'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 "[2-[3-(cyclopropylmethoxy)-4-methoxy-phenyl]oxazol-4-yl]me thanamine" }, { 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 "[2-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-4-oxazolyl]met hanamine" }, { 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 "[2-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-1,3-oxazol-4-y l]methanamine" }, { 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 "[2-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-1,3-oxazol-4-y l]methanamine" }, { 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 "[2-[3-(cyclopropylmethoxy)-4-methoxy-phenyl]-1,3-oxazol-4- yl]methanamine" }, { 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 "[2-[3-(cyclopropylmethoxy)-4-methoxy-phenyl]oxazol-4-yl]me thylamine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C15H18N2O3/c1-18-13-5-4-11(15-17-12(7-16)9-20-15) 6-14(13)19-8-10-2-3-10/h4-6,9-10H,2-3,7-8,16H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "BAAGFVKQEIYSJX-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 { 16, 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 "274.13174244" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C15H18N2O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "274.31" }, { 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=C(C=C1)C2=NC(=CO2)CN)OCC3CC3" }, { 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=C(C=C1)C2=NC(=CO2)CN)OCC3CC3" }, { 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 { 705, 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 "274.13174244" } }, count { heavy-atom 20, 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 } } }