PC-Compounds ::= { { id { id cid 16746411 }, 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, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80 }, element { o, 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, 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, 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, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 25, 25, 26, 26, 27, 27, 29, 29, 31, 31, 32, 32, 32, 33, 33, 34, 34, 35, 35, 35, 36, 36, 36, 37, 37, 37, 38, 38, 39, 39, 40 }, aid2 { 18, 30, 19, 32, 24, 37, 30, 8, 10, 12, 28, 35, 36, 8, 9, 15, 41, 42, 43, 11, 44, 45, 11, 46, 47, 48, 49, 13, 50, 51, 14, 52, 53, 16, 17, 54, 55, 56, 57, 18, 19, 21, 22, 20, 23, 24, 25, 26, 58, 27, 59, 24, 60, 29, 31, 28, 61, 28, 62, 30, 63, 33, 34, 64, 65, 66, 38, 67, 39, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 40, 78, 40, 79, 80 }, order { single, single, single, single, single, single, 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, double, double, single, double, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 7, above 8, top 9, bottom 15, below 41, parity any, type tetrahedral }, tetrahedral { center 14, above 13, top 16, bottom 17, below 54, 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, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80 }, conformers { { x { { 80901, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 98602, 10, -4 }, { 80622, 10, -4 }, { 2866, 10, -3 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 97942, 10, -4 }, { 89282, 10, -4 }, { 97942, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 89282, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 80901, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 89962, 10, -4 }, { 89962, 10, -4 }, { 80785, 10, -4 }, { 3732, 10, -3 }, { 72068, 10, -4 }, { 89387, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 54641, 10, -4 }, { 71952, 10, -4 }, { 89271, 10, -4 }, { 80554, 10, -4 }, { 94651, 10, -4 }, { 74516, 10, -4 }, { 78501, 10, -4 }, { 100063, 10, -4 }, { 104048, 10, -4 }, { 93267, 10, -4 }, { 85297, 10, -4 }, { 104048, 10, -4 }, { 100063, 10, -4 }, { 65856, 10, -4 }, { 69841, 10, -4 }, { 78067, 10, -4 }, { 74082, 10, -4 }, { 68671, 10, -4 }, { 83082, 10, -4 }, { 89282, 10, -4 }, { 95482, 10, -4 }, { 45981, 10, -4 }, { 6001, 10, -3 }, { 49272, 10, -4 }, { 31951, 10, -4 }, { 45981, 10, -4 }, { 95319, 10, -4 }, { 4042, 10, -3 }, { 31951, 10, -4 }, { 3422, 10, -3 }, { 66735, 10, -4 }, { 94792, 10, -4 }, { 2246, 10, -3 }, { 2866, 10, -3 }, { 3486, 10, -3 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 57741, 10, -4 }, { 49272, 10, -4 }, { 51541, 10, -4 }, { 66547, 10, -4 }, { 94605, 10, -4 }, { 80482, 10, -4 } }, y { { 1981, 10, -4 }, { 2328, 10, -4 }, { 32328, 10, -4 }, { 2086, 10, -4 }, { -27672, 10, -4 }, { -27672, 10, -4 }, { -42672, 10, -4 }, { -37672, 10, -4 }, { -37672, 10, -4 }, { -22672, 10, -4 }, { -27672, 10, -4 }, { -22672, 10, -4 }, { -12672, 10, -4 }, { -7672, 10, -4 }, { -52672, 10, -4 }, { 2328, 10, -4 }, { -12672, 10, -4 }, { 7328, 10, -4 }, { 7328, 10, -4 }, { 17328, 10, -4 }, { -7672, 10, -4 }, { -22672, 10, -4 }, { 17328, 10, -4 }, { 22328, 10, -4 }, { 22674, 10, -4 }, { -12672, 10, -4 }, { -27672, 10, -4 }, { -22672, 10, -4 }, { 17536, 10, -4 }, { 712, 10, -3 }, { 32674, 10, -4 }, { 7328, 10, -4 }, { 37573, 10, -4 }, { 37773, 10, -4 }, { -37672, 10, -4 }, { -22672, 10, -4 }, { 37328, 10, -4 }, { 47572, 10, -4 }, { 47773, 10, -4 }, { 52672, 10, -4 }, { -45772, 10, -4 }, { -36596, 10, -4 }, { -43498, 10, -4 }, { -43498, 10, -4 }, { -36596, 10, -4 }, { -17923, 10, -4 }, { -17923, 10, -4 }, { -28749, 10, -4 }, { -21846, 10, -4 }, { -21596, 10, -4 }, { -28498, 10, -4 }, { -13749, 10, -4 }, { -6846, 10, -4 }, { -4572, 10, -4 }, { -52672, 10, -4 }, { -58872, 10, -4 }, { -52672, 10, -4 }, { -1472, 10, -4 }, { -25772, 10, -4 }, { 20428, 10, -4 }, { -9572, 10, -4 }, { -33872, 10, -4 }, { 20657, 10, -4 }, { 12697, 10, -4 }, { 10428, 10, -4 }, { 1958, 10, -4 }, { 34411, 10, -4 }, { 34736, 10, -4 }, { -37672, 10, -4 }, { -43872, 10, -4 }, { -37672, 10, -4 }, { -17303, 10, -4 }, { -19572, 10, -4 }, { -28042, 10, -4 }, { 42697, 10, -4 }, { 40428, 10, -4 }, { 31958, 10, -4 }, { 5061, 10, -3 }, { 50935, 10, -4 }, { 58872, 10, -4 } }, style { annotation { aromatic, aromatic, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 7, 14, 16, 16, 17, 17, 18, 19, 20, 20, 21, 22, 23, 25, 26, 27, 29, 31, 31, 33, 34, 38, 39 }, aid2 { 18, 30, 15, 13, 18, 19, 21, 22, 20, 23, 24, 25, 26, 27, 24, 29, 28, 28, 30, 33, 34, 38, 39, 40, 40 } } } } } }, 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 { 847, 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 6 }, { 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 '00000371F07F38000000000000000000000000000000000000003C60 C1020000000000815000001E00000000000D0CC1980632CE83000400880224D248008208002122 000888000E6CC80C2722C4B19B863A28E5C015C8E90790F0FE0EA8000208000800005000041000 100000000000000000'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 "8-[1-[4-(dimethylamino)phenyl]-3-(3-methyl-1-piperidyl)pro pyl]-5,7-dimethoxy-4-phenyl-chromen-2-one" }, { 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 "8-[1-[4-(dimethylamino)phenyl]-3-(3-methyl-1-piperidinyl)p ropyl]-5,7-dimethoxy-4-phenyl-1-benzopyran-2-one" }, { 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 "8-[1-[4-(dimethylamino)phenyl]-3-(3-methylpiperidin-1-yl)p ropyl]-5,7-dimethoxy-4-phenylchromen-2-one" }, { 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 "8-[1-[4-(dimethylamino)phenyl]-3-(3-methylpiperidin-1-yl)p ropyl]-5,7-dimethoxy-4-phenylchromen-2-one" }, { 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 "8-[1-[4-(dimethylamino)phenyl]-3-(3-methylpiperidin-1-yl)p ropyl]-5,7-dimethoxy-4-phenyl-chromen-2-one" }, { 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 "8-[1-[4-(dimethylamino)phenyl]-3-(3-methylpiperidino)propy l]-5,7-dimethoxy-4-phenyl-coumarin" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C34H40N2O4/c1-23-10-9-18-36(22-23)19-17-27(25-13- 15-26(16-14-25)35(2)3)32-29(38-4)21-30(39-5)33-28(20-31(37)40-34(32)33)24-11-7 -6-8-12-24/h6-8,11-16,20-21,23,27H,9-10,17-19,22H2,1-5H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "DIIOKAPUKRNPAJ-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 65, 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 "540.29880776" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C34H40N2O4" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "540.7" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1CCCN(C1)CCC(C2=CC=C(C=C2)N(C)C)C3=C(C=C(C4=C3OC(=O)C=C4 C5=CC=CC=C5)OC)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1CCCN(C1)CCC(C2=CC=C(C=C2)N(C)C)C3=C(C=C(C4=C3OC(=O)C=C4 C5=CC=CC=C5)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 "2021.10.14" }, value fval { 512, 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 "540.29880776" } }, count { heavy-atom 40, 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 } } }