PC-Compounds ::= { { id { id cid 10517 }, 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, 49, 50, 51, 52, 53, 54, 55, 56, 57 }, element { o, o, n, c, c, c, c, c, 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, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 25, 26, 26, 26 }, aid2 { 6, 23, 23, 7, 17, 18, 5, 6, 8, 9, 7, 27, 28, 10, 29, 11, 30, 12, 14, 13, 15, 16, 31, 32, 33, 34, 35, 19, 36, 20, 37, 21, 38, 22, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 24, 49, 25, 50, 24, 51, 25, 52, 26, 53, 54, 55, 56, 57 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 1, top 4, bottom 10, below 29, parity any, type tetrahedral }, tetrahedral { center 7, above 3, top 5, bottom 11, below 30, 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, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57 }, conformers { { x { { 71454, 10, -4 }, { 86454, 10, -4 }, { 29397, 10, -4 }, { 56454, 10, -4 }, { 46454, 10, -4 }, { 66454, 10, -4 }, { 37057, 10, -4 }, { 56454, 10, -4 }, { 56454, 10, -4 }, { 71454, 10, -4 }, { 35321, 10, -4 }, { 65115, 10, -4 }, { 65115, 10, -4 }, { 47794, 10, -4 }, { 47794, 10, -4 }, { 81454, 10, -4 }, { 2, 10, 0 }, { 31133, 10, -4 }, { 65115, 10, -4 }, { 65115, 10, -4 }, { 47794, 10, -4 }, { 47794, 10, -4 }, { 81454, 10, -4 }, { 56454, 10, -4 }, { 56454, 10, -4 }, { 86454, 10, -4 }, { 422, 10, -2 }, { 47531, 10, -4 }, { 63354, 10, -4 }, { 31231, 10, -4 }, { 72531, 10, -4 }, { 65628, 10, -4 }, { 41427, 10, -4 }, { 34244, 10, -4 }, { 29215, 10, -4 }, { 70484, 10, -4 }, { 70484, 10, -4 }, { 42425, 10, -4 }, { 42425, 10, -4 }, { 81454, 10, -4 }, { 87654, 10, -4 }, { 81454, 10, -4 }, { 2212, 10, -3 }, { 14174, 10, -4 }, { 1788, 10, -3 }, { 25027, 10, -4 }, { 32209, 10, -4 }, { 37239, 10, -4 }, { 70484, 10, -4 }, { 70484, 10, -4 }, { 42425, 10, -4 }, { 42425, 10, -4 }, { 56454, 10, -4 }, { 56454, 10, -4 }, { 81085, 10, -4 }, { 89554, 10, -4 }, { 91824, 10, -4 } }, y { { -866, 10, -3 }, { 0, 10, 0 }, { -3008, 10, -4 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 342, 10, -3 }, { -1, 10, 0 }, { 1, 10, 0 }, { 866, 10, -3 }, { 13268, 10, -4 }, { -15, 10, -1 }, { 15, 10, -1 }, { -15, 10, -1 }, { 15, 10, -1 }, { 866, 10, -3 }, { 413, 10, -4 }, { -12855, 10, -4 }, { -25, 10, -1 }, { 25, 10, -1 }, { -25, 10, -1 }, { 25, 10, -1 }, { -866, 10, -3 }, { -3, 10, 0 }, { 3, 10, 0 }, { -1732, 10, -3 }, { -451, 10, -3 }, { 6106, 10, -4 }, { -5369, 10, -4 }, { 5541, 10, -4 }, { 14766, 10, -4 }, { 10781, 10, -4 }, { 14345, 10, -4 }, { 19374, 10, -4 }, { 12192, 10, -4 }, { -119, 10, -2 }, { 119, 10, -2 }, { -119, 10, -2 }, { 119, 10, -2 }, { 246, 10, -3 }, { 866, 10, -3 }, { 1486, 10, -3 }, { 6239, 10, -4 }, { 2533, 10, -4 }, { -5414, 10, -4 }, { -13931, 10, -4 }, { -18961, 10, -4 }, { -11779, 10, -4 }, { -281, 10, -2 }, { 281, 10, -2 }, { -281, 10, -2 }, { 281, 10, -2 }, { -362, 10, -2 }, { 362, 10, -2 }, { -2042, 10, -3 }, { -2269, 10, -3 }, { -1422, 10, -3 } }, style { annotation { wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 7, 8, 8, 9, 9, 12, 13, 14, 15, 19, 20, 21, 22 }, aid2 { 10, 11, 12, 14, 13, 15, 19, 20, 21, 22, 24, 25, 24, 25 } } } } } }, 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 { 404, 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 0 }, { 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 9 }, { 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 '00000371E07A30000000000000000000000000000000000000003060 00000000000000014000001E00000000000E3CE19806320883000400880220D208000200002000 0008880008008808202280911086200024C001088807B0C0E00F80000000000000000000000000 000000000000000000'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 "[4-(dimethylamino)-1-ethyl-2,2-diphenyl-pentyl] 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 [6-(dimethylamino)-4,4-diphenylheptan-3-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 "[6-(dimethylamino)-4,4-diphenylheptan-3-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 "[6-(dimethylamino)-4,4-diphenylheptan-3-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 "[6-(dimethylamino)-4,4-diphenyl-heptan-3-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 [4-(dimethylamino)-1-ethyl-2,2-diphenyl-pentyl] 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/C23H31NO2/c1-6-22(26-19(3)25)23(17-18(2)24(4)5,20 -13-9-7-10-14-20)21-15-11-8-12-16-21/h7-16,18,22H,6,17H2,1-5H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "XBMIVRRWGCYBTQ-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 43, 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 "353.235479232" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C23H31NO2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "353.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCC(C(CC(C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2)OC(=O)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCC(C(CC(C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2)OC(=O)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 { 295, 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 "353.235479232" } }, count { heavy-atom 26, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }