PC-Compounds ::= { { id { id cid 71360804 }, 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 }, element { o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 15, 16, 16, 17, 17, 18, 19 }, aid2 { 18, 43, 4, 5, 6, 14, 15, 39, 9, 10, 20, 11, 12, 21, 7, 22, 23, 8, 24, 25, 13, 15, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 14, 16, 17, 38, 18, 40, 19, 41, 19, 42 }, order { single, single, single, single, 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, double, single, single, single, double, single, double, 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, 40, 41, 42, 43 }, conformers { { x { { 25369, 10, -4 }, { 76811, 10, -4 }, { 60812, 10, -4 }, { 86596, 10, -4 }, { 70132, 10, -4 }, { 73704, 10, -4 }, { 63919, 10, -4 }, { 60812, 10, -4 }, { 89702, 10, -4 }, { 93274, 10, -4 }, { 73239, 10, -4 }, { 60347, 10, -4 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 66648, 10, -4 }, { 4269, 10, -3 }, { 4269, 10, -3 }, { 3403, 10, -3 }, { 3403, 10, -3 }, { 8467, 10, -3 }, { 76199, 10, -4 }, { 7391, 10, -3 }, { 79842, 10, -4 }, { 63713, 10, -4 }, { 57781, 10, -4 }, { 95596, 10, -4 }, { 91628, 10, -4 }, { 83809, 10, -4 }, { 88659, 10, -4 }, { 97415, 10, -4 }, { 97889, 10, -4 }, { 79132, 10, -4 }, { 75165, 10, -4 }, { 67346, 10, -4 }, { 59069, 10, -4 }, { 5428, 10, -3 }, { 61626, 10, -4 }, { 72848, 10, -4 }, { 62738, 10, -4 }, { 4269, 10, -3 }, { 4269, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 } }, y { { -6064, 10, -4 }, { 13056, 10, -4 }, { -24111, 10, -4 }, { 15118, 10, -4 }, { 20499, 10, -4 }, { 3551, 10, -4 }, { 1489, 10, -4 }, { -8016, 10, -4 }, { 24623, 10, -4 }, { 7675, 10, -4 }, { 30004, 10, -4 }, { 18437, 10, -4 }, { -11064, 10, -4 }, { -21064, 10, -4 }, { -16064, 10, -4 }, { -6064, 10, -4 }, { -26064, 10, -4 }, { -11064, 10, -4 }, { -21064, 10, -4 }, { 9225, 10, -4 }, { 21778, 10, -4 }, { -2646, 10, -4 }, { 2677, 10, -4 }, { 7685, 10, -4 }, { 2362, 10, -4 }, { 22697, 10, -4 }, { 30517, 10, -4 }, { 2655, 10, -3 }, { 3535, 10, -4 }, { 3061, 10, -4 }, { 11816, 10, -4 }, { 28078, 10, -4 }, { 35898, 10, -4 }, { 3193, 10, -3 }, { 24504, 10, -4 }, { 17158, 10, -4 }, { 1237, 10, -3 }, { -16064, 10, -4 }, { -30004, 10, -4 }, { 136, 10, -4 }, { -32264, 10, -4 }, { -24164, 10, -4 }, { -9164, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 8, 8, 13, 13, 14, 16, 17, 18 }, aid2 { 14, 15, 13, 15, 14, 16, 17, 18, 19, 19 } } } } } }, 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 { 272, 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 2 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 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 '00000371E07B20000000000000000000000000000001600000003000 0000000000005801F000001E00100800000C2CC19E043EC6F3C99200A003346744008280203122 2008D9A03E6C980826E2C2919384700864D011C8D807B0D0F20E80400100000200000080020000 040000000000000000'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 "3-[2-(diisopropylamino)ethyl]-1H-indol-5-ol" }, { 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 "3-[2-[di(propan-2-yl)amino]ethyl]-1H-indol-5-ol" }, { 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 "3-[2-[di(propan-2-yl)amino]ethyl]-1H-indol-5-ol" }, { 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 "3-[2-[di(propan-2-yl)amino]ethyl]-1H-indol-5-ol" }, { 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 "3-[2-[di(propan-2-yl)amino]ethyl]-1H-indol-5-ol" }, { 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 "3-[2-(diisopropylamino)ethyl]-1H-indol-5-ol" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C16H24N2O/c1-11(2)18(12(3)4)8-7-13-10-17-16-6-5-1 4(19)9-15(13)16/h5-6,9-12,17,19H,7-8H2,1-4H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "HWOLNTJLIUHEOG-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 28, 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 "260.188863393" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C16H24N2O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "260.37" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C)N(CCC1=CNC2=C1C=C(C=C2)O)C(C)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C)N(CCC1=CNC2=C1C=C(C=C2)O)C(C)C" }, { 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 { 393, 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 "260.188863393" } }, count { heavy-atom 19, 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 } } }