PC-Compounds ::= { { id { id cid 131575 }, 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 }, element { o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 8, 8, 9, 9, 10, 10, 12, 12, 12, 13, 13, 13 }, aid2 { 11, 13, 3, 21, 22, 4, 5, 14, 6, 15, 16, 7, 17, 18, 7, 8, 9, 10, 19, 11, 20, 11, 12, 23, 24, 25, 26, 27, 28 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 3, above 2, top 4, bottom 5, below 14, parity any, 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 }, conformers { { x { { 2, 10, 0 }, { 71279, 10, -4 }, { 61279, 10, -4 }, { 55443, 10, -4 }, { 55443, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 64096, 10, -4 }, { 52933, 10, -4 }, { 60817, 10, -4 }, { 60817, 10, -4 }, { 52933, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 74379, 10, -4 }, { 74379, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 262, 10, -2 }, { 2, 10, 0 }, { 138, 10, -2 } }, y { { 5, 10, -1 }, { -5, 10, -1 }, { -5, 10, -1 }, { -13047, 10, -4 }, { 3047, 10, -4 }, { -1, 10, 0 }, { 0, 10, 0 }, { -15, 10, -1 }, { 5, 10, -1 }, { -1, 10, 0 }, { 0, 10, 0 }, { -15, 10, -1 }, { 15, 10, -1 }, { -10523, 10, -4 }, { -18716, 10, -4 }, { -1614, 10, -3 }, { 614, 10, -3 }, { 8716, 10, -4 }, { -212, 10, -2 }, { 112, 10, -2 }, { -10369, 10, -4 }, { 369, 10, -4 }, { -9631, 10, -4 }, { -181, 10, -2 }, { -20369, 10, -4 }, { 15, 10, -1 }, { 212, 10, -2 }, { 15, 10, -1 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 6, 6, 7, 8, 9, 10 }, aid2 { 2, 7, 8, 9, 10, 11, 11 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 183, 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 "2021.10.14" }, value ival 2 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 "2021.10.14" }, value ival 1 }, { 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 "2021.10.14" }, value binary '00000371C07220000000000000000000000000000001800000003000 00000000000060010000001E00100000000C2CC198063206804004008002204200000208002020 000088800608880C262284B11B80302024D01108A80790D0F10EE000030000180000C000060000 300000200008000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "5-methoxy-6-methyl-indan-2-amine" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "5-methoxy-6-methyl-2,3-dihydro-1H-inden-2-amine" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "5-methoxy-6-methyl-2,3-dihydro-1H-inden-2-amine" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "5-methoxy-6-methyl-2,3-dihydro-1H-inden-2-amine" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "5-methoxy-6-methyl-2,3-dihydro-1H-inden-2-amine" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(5-methoxy-6-methyl-indan-2-yl)amine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C11H15NO/c1-7-3-8-4-10(12)5-9(8)6-11(7)13-2/h3,6, 10H,4-5,12H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "JLESVLCTIOAHPT-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 17, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "177.115364102" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C11H15NO" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "177.24" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=CC2=C(CC(C2)N)C=C1OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=CC2=C(CC(C2)N)C=C1OC" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 352, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "177.115364102" } }, count { heavy-atom 13, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }