PC-Compounds ::= { { id { id cid 69357455 }, 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 }, element { o, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 24, 24, 24, 25, 25, 25 }, aid2 { 11, 21, 24, 23, 25, 6, 9, 11, 10, 12, 13, 7, 10, 26, 8, 27, 28, 9, 29, 30, 31, 32, 33, 34, 14, 15, 35, 36, 16, 37, 38, 17, 39, 40, 41, 42, 43, 44, 45, 18, 46, 19, 20, 21, 47, 22, 48, 23, 23, 49, 50, 51, 52, 53, 54, 55 }, order { double, single, single, single, single, single, single, single, single, single, 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, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 4, top 7, bottom 10, below 26, parity any, type tetrahedral }, planar { left 14, ltop 11, lbottom 39, right 17, rtop 18, rbottom 46, parity any, type planar } }, 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 }, conformers { { x { { 80622, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 71962, 10, -4 }, { 96994, 10, -4 }, { 80052, 10, -4 }, { 76962, 10, -4 }, { 66962, 10, -4 }, { 63871, 10, -4 }, { 89562, 10, -4 }, { 71962, 10, -4 }, { 106504, 10, -4 }, { 94915, 10, -4 }, { 63301, 10, -4 }, { 113936, 10, -4 }, { 102346, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 2, 10, 0 }, { 81022, 10, -4 }, { 76313, 10, -4 }, { 83026, 10, -4 }, { 60897, 10, -4 }, { 6761, 10, -3 }, { 60771, 10, -4 }, { 58207, 10, -4 }, { 94448, 10, -4 }, { 86652, 10, -4 }, { 11139, 10, -3 }, { 103594, 10, -4 }, { 89166, 10, -4 }, { 91629, 10, -4 }, { 57932, 10, -4 }, { 109787, 10, -4 }, { 118543, 10, -4 }, { 118084, 10, -4 }, { 98197, 10, -4 }, { 106954, 10, -4 }, { 106495, 10, -4 }, { 68671, 10, -4 }, { 6001, 10, -3 }, { 45981, 10, -4 }, { 31951, 10, -4 }, { 57741, 10, -4 }, { 6001, 10, -3 }, { 51541, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 } }, y { { -2024, 10, -4 }, { 37976, 10, -4 }, { 27976, 10, -4 }, { -17024, 10, -4 }, { -26503, 10, -4 }, { -22902, 10, -4 }, { -32412, 10, -4 }, { -32412, 10, -4 }, { -22902, 10, -4 }, { -19812, 10, -4 }, { -7024, 10, -4 }, { -23413, 10, -4 }, { -36285, 10, -4 }, { -2024, 10, -4 }, { -30104, 10, -4 }, { -42976, 10, -4 }, { 7976, 10, -4 }, { 12976, 10, -4 }, { 22976, 10, -4 }, { 7976, 10, -4 }, { 27976, 10, -4 }, { 12976, 10, -4 }, { 22976, 10, -4 }, { 42976, 10, -4 }, { 22976, 10, -4 }, { -16778, 10, -4 }, { -38579, 10, -4 }, { -33702, 10, -4 }, { -33702, 10, -4 }, { -38579, 10, -4 }, { -17533, 10, -4 }, { -25424, 10, -4 }, { -15995, 10, -4 }, { -14338, 10, -4 }, { -19596, 10, -4 }, { -17939, 10, -4 }, { -33962, 10, -4 }, { -41542, 10, -4 }, { -5124, 10, -4 }, { -34712, 10, -4 }, { -34253, 10, -4 }, { -25497, 10, -4 }, { -47583, 10, -4 }, { -47124, 10, -4 }, { -38368, 10, -4 }, { 11076, 10, -4 }, { 26076, 10, -4 }, { 1776, 10, -4 }, { 9876, 10, -4 }, { 37606, 10, -4 }, { 46076, 10, -4 }, { 48345, 10, -4 }, { 28345, 10, -4 }, { 19876, 10, -4 }, { 17606, 10, -4 } }, style { annotation { wavy, crossed, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 14, 18, 18, 19, 20, 21, 22 }, aid2 { 10, 17, 19, 20, 21, 22, 23, 23 } } } } } }, 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 { 437, 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 4 }, { 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 0 }, { 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 8 }, { 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 '00000371E07B30000000000000000000000000000001600000003000 00000000000000010000001E00000000000C2CC198063206830004008802215210008208002020 000888000E88C80D662284B11A94302224C6118AA98790C0100E20000100000040004000020000 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 "1-[2-(diethylaminomethyl)pyrrolidin-1-yl]-3-(3,4-dimethoxy phenyl)prop-2-en-1-one" }, { 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 "1-[2-(diethylaminomethyl)-1-pyrrolidinyl]-3-(3,4-dimethoxy phenyl)-2-propen-1-one" }, { 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 "1-[2-(diethylaminomethyl)pyrrolidin-1-yl]-3-(3,4-dimethoxy phenyl)prop-2-en-1-one" }, { 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 "1-[2-(diethylaminomethyl)pyrrolidin-1-yl]-3-(3,4-dimethoxy phenyl)prop-2-en-1-one" }, { 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 "1-[2-(diethylaminomethyl)pyrrolidin-1-yl]-3-(3,4-dimethoxy phenyl)prop-2-en-1-one" }, { 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 "1-[2-(diethylaminomethyl)pyrrolidino]-3-(3,4-dimethoxyphen yl)prop-2-en-1-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C20H30N2O3/c1-5-21(6-2)15-17-8-7-13-22(17)20(23)1 2-10-16-9-11-18(24-3)19(14-16)25-4/h9-12,14,17H,5-8,13,15H2,1-4H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "JXORMXDYEFRUIB-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 { 31, 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 "346.22564282" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C20H30N2O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "346.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCN(CC)CC1CCCN1C(=O)C=CC2=CC(=C(C=C2)OC)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCN(CC)CC1CCCN1C(=O)C=CC2=CC(=C(C=C2)OC)OC" }, { 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 { 42, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "346.22564282" } }, count { heavy-atom 25, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers -1 } } }