PC-Compounds ::= { { id { id cid 69356541 }, 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 }, 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 } }, 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, 22, 24, 24, 24, 25, 25, 25 }, aid2 { 15, 21, 24, 23, 25, 7, 11, 12, 6, 10, 15, 7, 8, 26, 27, 28, 9, 29, 30, 10, 31, 32, 33, 34, 13, 35, 36, 14, 37, 38, 14, 39, 40, 41, 42, 16, 17, 43, 18, 44, 19, 20, 21, 45, 22, 46, 23, 23, 47, 48, 49, 50, 51, 52, 53 }, 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, single, single, single, single } }, stereo { tetrahedral { center 6, above 5, top 7, bottom 8, below 26, parity any, type tetrahedral }, planar { left 16, ltop 15, lbottom 43, right 17, rtop 18, rbottom 44, 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 }, conformers { { x { { 80622, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 96994, 10, -4 }, { 71962, 10, -4 }, { 80052, 10, -4 }, { 89562, 10, -4 }, { 76962, 10, -4 }, { 66962, 10, -4 }, { 63871, 10, -4 }, { 95948, 10, -4 }, { 106775, 10, -4 }, { 105084, 10, -4 }, { 111775, 10, -4 }, { 71962, 10, -4 }, { 63301, 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 }, { 94448, 10, -4 }, { 86652, 10, -4 }, { 76313, 10, -4 }, { 83026, 10, -4 }, { 60897, 10, -4 }, { 6761, 10, -3 }, { 60771, 10, -4 }, { 58207, 10, -4 }, { 89884, 10, -4 }, { 94032, 10, -4 }, { 112439, 10, -4 }, { 104859, 10, -4 }, { 101984, 10, -4 }, { 1101, 10, -2 }, { 115924, 10, -4 }, { 116791, 10, -4 }, { 57932, 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 { { -3254, 10, -4 }, { 36746, 10, -4 }, { 26746, 10, -4 }, { -27733, 10, -4 }, { -18254, 10, -4 }, { -24132, 10, -4 }, { -21042, 10, -4 }, { -33643, 10, -4 }, { -33643, 10, -4 }, { -24132, 10, -4 }, { -37678, 10, -4 }, { -25654, 10, -4 }, { -41746, 10, -4 }, { -34314, 10, -4 }, { -8254, 10, -4 }, { -3254, 10, -4 }, { 6746, 10, -4 }, { 11746, 10, -4 }, { 21746, 10, -4 }, { 6746, 10, -4 }, { 26746, 10, -4 }, { 11746, 10, -4 }, { 21746, 10, -4 }, { 41746, 10, -4 }, { 21746, 10, -4 }, { -18008, 10, -4 }, { -17225, 10, -4 }, { -15568, 10, -4 }, { -39809, 10, -4 }, { -34932, 10, -4 }, { -34932, 10, -4 }, { -39809, 10, -4 }, { -18763, 10, -4 }, { -26654, 10, -4 }, { -36389, 10, -4 }, { -43575, 10, -4 }, { -23132, 10, -4 }, { -19758, 10, -4 }, { -47115, 10, -4 }, { -4539, 10, -3 }, { -38922, 10, -4 }, { -3067, 10, -3 }, { -6354, 10, -4 }, { 9846, 10, -4 }, { 24846, 10, -4 }, { 546, 10, -4 }, { 8646, 10, -4 }, { 36376, 10, -4 }, { 44846, 10, -4 }, { 47115, 10, -4 }, { 27115, 10, -4 }, { 18646, 10, -4 }, { 16376, 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, 22, 23, 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 { 462, 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 6 }, { 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 '00000371E07B3000000000000000000000000000000162C000003000 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 "3-(3,4-dimethoxyphenyl)-1-[2-(pyrrolidin-1-ylmethyl)pyrrol idin-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-(3,4-dimethoxyphenyl)-1-[2-(1-pyrrolidinylmethyl)-1-pyrr olidinyl]-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-(3,4-dimethoxyphenyl)-1-[2-(pyrrolidin-1-ylmethyl)pyrrol idin-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-(3,4-dimethoxyphenyl)-1-[2-(pyrrolidin-1-ylmethyl)pyrrol idin-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-(3,4-dimethoxyphenyl)-1-[2-(pyrrolidin-1-ylmethyl)pyrrol idin-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-(3,4-dimethoxyphenyl)-1-[2-(pyrrolidinomethyl)pyrrolidin o]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/C20H28N2O3/c1-24-18-9-7-16(14-19(18)25-2)8-10-20( 23)22-13-5-6-17(22)15-21-11-3-4-12-21/h7-10,14,17H,3-6,11-13,15H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "BIHCQMZRBOIATQ-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 { 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 "344.20999276" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C20H28N2O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "344.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=C(C=C(C=C1)C=CC(=O)N2CCCC2CN3CCCC3)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=C(C=C(C=C1)C=CC(=O)N2CCCC2CN3CCCC3)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 "344.20999276" } }, 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 } } }