PC-Compounds ::= { { id { id cid 24801868 }, 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, 44, 45, 46, 47, 48 }, element { o, o, n, n, c, c, 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, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 16, 17, 18, 18, 19, 19, 20, 21, 22, 22, 22 }, aid2 { 17, 21, 21, 5, 6, 7, 15, 16, 42, 8, 23, 24, 10, 11, 25, 12, 13, 26, 9, 27, 28, 14, 16, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 15, 17, 18, 41, 19, 20, 43, 20, 44, 45, 22, 46, 47, 48 }, order { single, single, double, 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, double, 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, 40, 41, 42, 43, 44, 45, 46, 47, 48 }, conformers { { x { { 3732, 10, -3 }, { 2, 10, 0 }, { 71441, 10, -4 }, { 55443, 10, -4 }, { 68335, 10, -4 }, { 81226, 10, -4 }, { 64763, 10, -4 }, { 5855, 10, -3 }, { 55443, 10, -4 }, { 84333, 10, -4 }, { 87905, 10, -4 }, { 6787, 10, -3 }, { 54978, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 61279, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 6854, 10, -3 }, { 74473, 10, -4 }, { 77086, 10, -4 }, { 7083, 10, -3 }, { 58344, 10, -4 }, { 52411, 10, -4 }, { 90226, 10, -4 }, { 86259, 10, -4 }, { 7844, 10, -3 }, { 8329, 10, -3 }, { 92045, 10, -4 }, { 92519, 10, -4 }, { 73763, 10, -4 }, { 69796, 10, -4 }, { 61976, 10, -4 }, { 53699, 10, -4 }, { 48911, 10, -4 }, { 56256, 10, -4 }, { 67479, 10, -4 }, { 57369, 10, -4 }, { 3732, 10, -3 }, { 23291, 10, -4 }, { 23291, 10, -4 }, { 3486, 10, -3 }, { 2866, 10, -3 }, { 2246, 10, -3 } }, y { { 3936, 10, -4 }, { 3936, 10, -4 }, { 13056, 10, -4 }, { -24111, 10, -4 }, { 3551, 10, -4 }, { 15118, 10, -4 }, { 20499, 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 }, { 8936, 10, -4 }, { 18936, 10, -4 }, { -2646, 10, -4 }, { 2677, 10, -4 }, { 19733, 10, -4 }, { 21778, 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 }, { -32264, 10, -4 }, { -7964, 10, -4 }, { -24164, 10, -4 }, { 18936, 10, -4 }, { 25136, 10, -4 }, { 18936, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 9, 9, 14, 14, 15, 17, 18, 19 }, aid2 { 15, 16, 14, 16, 15, 17, 18, 19, 20, 20 } } } } } }, 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 { 362, 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 3 }, { 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 7 }, { 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 '00000371E07B30000000000000000000000000000001600000003000 0000000000005801F000001E00100000000C2CC19E043ECEF3C99400A80334F74C008288203122 2008D9A03E6C980C26E2C4B19B863A28E6D019C8E807B0D0E30E80000002000A00000000000400 140000000000000000'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 "[3-[2-(diisopropylamino)ethyl]-1H-indol-4-yl] acetate" }, { 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 "acetic acid [3-[2-[di(propan-2-yl)amino]ethyl]-1H-indol-4-yl] ester" }, { 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 "[3-[2-[di(propan-2-yl)amino]ethyl]-1H-indol-4-yl] acetate" }, { 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 "[3-[2-[di(propan-2-yl)amino]ethyl]-1H-indol-4-yl] acetate" }, { 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 "[3-[2-[di(propan-2-yl)amino]ethyl]-1H-indol-4-yl] ethanoate" }, { 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 "acetic acid [3-[2-(diisopropylamino)ethyl]-1H-indol-4-yl] ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C18H26N2O2/c1-12(2)20(13(3)4)10-9-15-11-19-16-7-6 -8-17(18(15)16)22-14(5)21/h6-8,11-13,19H,9-10H2,1-5H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "ZPAOVGZYDSXCPK-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 { 37, 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 "302.199428076" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C18H26N2O2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "302.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(C)N(CCC1=CNC2=C1C(=CC=C2)OC(=O)C)C(C)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(C)N(CCC1=CNC2=C1C(=CC=C2)OC(=O)C)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 "2021.10.14" }, value fval { 453, 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 "302.199428076" } }, count { heavy-atom 22, 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 } } }