PC-Compounds ::= { { id { id cid 69358448 }, 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, o, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 23, 24, 24 }, aid2 { 15, 21, 24, 22, 24, 7, 11, 12, 6, 10, 15, 7, 8, 25, 26, 27, 9, 28, 29, 10, 30, 31, 32, 33, 13, 34, 35, 14, 36, 37, 14, 38, 39, 40, 41, 16, 17, 42, 18, 43, 19, 20, 21, 44, 23, 45, 22, 23, 46, 47, 48 }, 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, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 6, above 5, top 7, bottom 8, below 25, parity any, type tetrahedral }, planar { left 16, ltop 15, lbottom 42, right 17, rtop 18, rbottom 43, 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 }, conformers { { x { { 65566, 10, -4 }, { 118329, 10, -4 }, { 118329, 10, -4 }, { 3618, 10, -3 }, { 56906, 10, -4 }, { 4777, 10, -3 }, { 45691, 10, -4 }, { 41079, 10, -4 }, { 46079, 10, -4 }, { 5586, 10, -3 }, { 3309, 10, -3 }, { 2809, 10, -3 }, { 2309, 10, -3 }, { 2, 10, 0 }, { 65566, 10, -4 }, { 74226, 10, -4 }, { 82886, 10, -4 }, { 91546, 10, -4 }, { 100207, 10, -4 }, { 91546, 10, -4 }, { 108867, 10, -4 }, { 108867, 10, -4 }, { 100207, 10, -4 }, { 124165, 10, -4 }, { 52588, 10, -4 }, { 51887, 10, -4 }, { 46554, 10, -4 }, { 3693, 10, -3 }, { 36063, 10, -4 }, { 40415, 10, -4 }, { 47995, 10, -4 }, { 56508, 10, -4 }, { 6206, 10, -3 }, { 39155, 10, -4 }, { 32442, 10, -4 }, { 23942, 10, -4 }, { 32239, 10, -4 }, { 23738, 10, -4 }, { 17026, 10, -4 }, { 14336, 10, -4 }, { 169, 10, -2 }, { 74226, 10, -4 }, { 82886, 10, -4 }, { 100207, 10, -4 }, { 86177, 10, -4 }, { 100207, 10, -4 }, { 128774, 10, -4 }, { 128774, 10, -4 } }, y { { 9275, 10, -4 }, { -2677, 10, -4 }, { -18772, 10, -4 }, { 11214, 10, -4 }, { -5725, 10, -4 }, { -1657, 10, -4 }, { 8124, 10, -4 }, { -9089, 10, -4 }, { -17749, 10, -4 }, { -1567, 10, -3 }, { 20725, 10, -4 }, { 5336, 10, -4 }, { 20725, 10, -4 }, { 11214, 10, -4 }, { -725, 10, -4 }, { -5725, 10, -4 }, { -725, 10, -4 }, { -5725, 10, -4 }, { -725, 10, -4 }, { -15725, 10, -4 }, { -5725, 10, -4 }, { -15725, 10, -4 }, { -20725, 10, -4 }, { -10725, 10, -4 }, { 2244, 10, -4 }, { 834, 10, -3 }, { 14264, 10, -4 }, { -4481, 10, -4 }, { -12733, 10, -4 }, { -20271, 10, -4 }, { -23646, 10, -4 }, { -21836, 10, -4 }, { -1567, 10, -3 }, { 22014, 10, -4 }, { 26891, 10, -4 }, { 729, 10, -4 }, { 729, 10, -4 }, { 26891, 10, -4 }, { 22014, 10, -4 }, { 13736, 10, -4 }, { 5845, 10, -4 }, { -11925, 10, -4 }, { 5475, 10, -4 }, { 5475, 10, -4 }, { -18825, 10, -4 }, { -26925, 10, -4 }, { -14872, 10, -4 }, { -6578, 10, -4 } }, style { annotation { wavy, crossed, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 16, 18, 18, 19, 20, 21, 22 }, aid2 { 7, 17, 19, 20, 21, 23, 22, 23 } } } } } }, 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 { 475, 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 4 }, { 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 '00000371E07B3000000000000000000000000000000162C480003000 00000000000048010000001E00000000000C2CC19807300E830004008802215210008208002020 000888000E88C81D662284B11AB4302224C6118EA98790C0100E20000100000040004000020000 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 "3-(1,3-benzodioxol-5-yl)-1-[2-(pyrrolidin-1-ylmethyl)pyrro lidin-1-yl]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 "3-(1,3-benzodioxol-5-yl)-1-[2-(1-pyrrolidinylmethyl)-1-pyr rolidinyl]-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 "3-(1,3-benzodioxol-5-yl)-1-[2-(pyrrolidin-1-ylmethyl)pyrro lidin-1-yl]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 "3-(1,3-benzodioxol-5-yl)-1-[2-(pyrrolidin-1-ylmethyl)pyrro lidin-1-yl]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 "3-(1,3-benzodioxol-5-yl)-1-[2-(pyrrolidin-1-ylmethyl)pyrro lidin-1-yl]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 "3-(1,3-benzodioxol-5-yl)-1-[2-(pyrrolidinomethyl)pyrrolidi no]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/C19H24N2O3/c22-19(8-6-15-5-7-17-18(12-15)24-14-23 -17)21-11-3-4-16(21)13-20-9-1-2-10-20/h5-8,12,16H,1-4,9-11,13-14H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "GCBBFLNMHUQNAX-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 { 27, 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 "328.17869263" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C19H24N2O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "328.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CCN(C1)CC2CCCN2C(=O)C=CC3=CC4=C(C=C3)OCO4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CCN(C1)CC2CCCN2C(=O)C=CC3=CC4=C(C=C3)OCO4" }, { 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 "328.17869263" } }, count { heavy-atom 24, 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 } } }