PC-Compounds ::= { { id { id cid 60618618 }, 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 }, element { o, o, 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 11, 11, 12, 12, 12, 13, 13, 14, 15, 15, 15, 16, 16, 17, 18, 18, 19, 20, 21, 21, 21, 22, 22, 23, 23, 24, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 31, 31, 31 }, aid2 { 9, 15, 10, 16, 14, 31, 20, 7, 20, 21, 7, 8, 13, 32, 33, 11, 18, 10, 14, 17, 26, 27, 17, 19, 22, 23, 34, 19, 16, 35, 36, 37, 38, 39, 24, 40, 41, 25, 42, 43, 44, 25, 45, 24, 46, 47, 48, 28, 49, 29, 50, 30, 51, 30, 52, 53, 54, 55, 56 }, order { single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, double, double, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single } }, stereo { planar { left 22, ltop 12, lbottom 45, right 25, rtop 48, rbottom 20, parity opposite, 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, 56 }, conformers { { x { { 115542, 10, -4 }, { 115542, 10, -4 }, { 97942, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 106603, 10, -4 }, { 106603, 10, -4 }, { 2866, 10, -3 }, { 89282, 10, -4 }, { 3732, 10, -3 }, { 97942, 10, -4 }, { 124603, 10, -4 }, { 124603, 10, -4 }, { 97942, 10, -4 }, { 2, 10, 0 }, { 89282, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 80622, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 71962, 10, -4 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 89282, 10, -4 }, { 49966, 10, -4 }, { 41996, 10, -4 }, { 4269, 10, -3 }, { 126693, 10, -4 }, { 130711, 10, -4 }, { 130711, 10, -4 }, { 126693, 10, -4 }, { 97942, 10, -4 }, { 14631, 10, -4 }, { 83913, 10, -4 }, { 48441, 10, -4 }, { 54641, 10, -4 }, { 60841, 10, -4 }, { 80622, 10, -4 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 71962, 10, -4 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 2866, 10, -3 }, { 86182, 10, -4 }, { 83913, 10, -4 }, { 92382, 10, -4 } }, y { { -17847, 10, -4 }, { 2847, 10, -4 }, { -275, 10, -2 }, { 125, 10, -2 }, { -25, 10, -2 }, { -25, 10, -2 }, { 25, 10, -2 }, { 25, 10, -2 }, { -125, 10, -2 }, { -25, 10, -2 }, { 125, 10, -2 }, { -25, 10, -2 }, { -125, 10, -2 }, { -175, 10, -2 }, { -12708, 10, -4 }, { -2292, 10, -4 }, { 25, 10, -2 }, { -25, 10, -2 }, { -125, 10, -2 }, { 25, 10, -2 }, { -125, 10, -2 }, { 25, 10, -2 }, { -175, 10, -2 }, { -125, 10, -2 }, { -25, 10, -2 }, { 175, 10, -2 }, { 175, 10, -2 }, { 275, 10, -2 }, { 275, 10, -2 }, { 325, 10, -2 }, { -325, 10, -2 }, { 7249, 10, -4 }, { 7249, 10, -4 }, { -156, 10, -2 }, { -18545, 10, -4 }, { -11647, 10, -4 }, { -3353, 10, -4 }, { 3545, 10, -4 }, { 87, 10, -2 }, { 6, 10, -2 }, { -156, 10, -2 }, { -125, 10, -2 }, { -187, 10, -2 }, { -125, 10, -2 }, { 87, 10, -2 }, { -237, 10, -2 }, { -156, 10, -2 }, { -87, 10, -2 }, { 144, 10, -2 }, { 144, 10, -2 }, { 306, 10, -2 }, { 306, 10, -2 }, { 387, 10, -2 }, { -27131, 10, -4 }, { -356, 10, -2 }, { -37869, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 8, 9, 9, 10, 11, 11, 12, 12, 13, 14, 18, 23, 26, 27, 28, 29 }, aid2 { 8, 13, 18, 10, 14, 17, 26, 27, 17, 19, 23, 19, 24, 24, 28, 29, 30, 30 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.05.21" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 602, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 6 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371E07A38000000000000000000000000000000000000003460 C1000000000000915000001E00000000000C04E198063206830004008802215210008208002020 000888000E8CC80D272284B11B86382AE5C6158AA98790E0DC0EA0000108001040004000021000 208000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methy l-N-[(2-phenylphenyl)methyl]prop-2-enamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methy l-N-[(2-phenylphenyl)methyl]-2-propenamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)- N-methyl-N-[(2-phenylphenyl)methyl]prop-2-enamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methy l-N-[(2-phenylphenyl)methyl]prop-2-enamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methy l-N-[(2-phenylphenyl)methyl]prop-2-enamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methy l-N-(2-phenylbenzyl)acrylamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C26H25NO4/c1-27(18-21-10-6-7-11-22(21)20-8-4-3-5- 9-20)25(28)13-12-19-16-23(29-2)26-24(17-19)30-14-15-31-26/h3-13,16-17H,14-15,1 8H2,1-2H3/b13-12+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "RUZSYYOCXJRDMQ-OUKQBFOZSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 46, 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 "415.17835828" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C26H25NO4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "415.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CN(CC1=CC=CC=C1C2=CC=CC=C2)C(=O)C=CC3=CC4=C(C(=C3)OC)OCCO4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CN(CC1=CC=CC=C1C2=CC=CC=C2)C(=O)/C=C/C3=CC4=C(C(=C3)OC)OCC O4" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 48, 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 "415.17835828" } }, count { heavy-atom 31, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }