PC-Compounds ::= { { id { id cid 50463 }, 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 }, 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, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 22, 22, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 30, 31, 31, 31 }, aid2 { 14, 17, 15, 18, 21, 28, 23, 29, 9, 10, 7, 8, 12, 9, 13, 10, 32, 33, 11, 34, 35, 16, 36, 37, 14, 38, 15, 39, 15, 19, 20, 24, 25, 40, 26, 27, 41, 21, 42, 22, 43, 23, 23, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 30, 57, 58, 31, 59, 60, 61, 62, 63, 64, 65, 66 }, order { single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, double, 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 } }, 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 }, conformers { { x { { 2866, 10, -3 }, { 2866, 10, -3 }, { 80437, 10, -4 }, { 97872, 10, -4 }, { 72641, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 6358, 10, -3 }, { 6358, 10, -3 }, { 72641, 10, -4 }, { 63465, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 72067, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 71951, 10, -4 }, { 80784, 10, -4 }, { 80553, 10, -4 }, { 89386, 10, -4 }, { 8927, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 7172, 10, -3 }, { 10659, 10, -3 }, { 71604, 10, -4 }, { 115192, 10, -4 }, { 67517, 10, -4 }, { 59534, 10, -4 }, { 7875, 10, -3 }, { 74732, 10, -4 }, { 57372, 10, -4 }, { 61277, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 3403, 10, -3 }, { 3403, 10, -3 }, { 66546, 10, -4 }, { 80856, 10, -4 }, { 94791, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 4042, 10, -3 }, { 4269, 10, -3 }, { 3422, 10, -3 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 3422, 10, -3 }, { 4269, 10, -3 }, { 4042, 10, -3 }, { 69667, 10, -4 }, { 65602, 10, -4 }, { 11063, 10, -3 }, { 10266, 10, -3 }, { 65404, 10, -4 }, { 71532, 10, -4 }, { 77804, 10, -4 }, { 11203, 10, -3 }, { 120525, 10, -4 }, { 118353, 10, -4 } }, y { { 30222, 10, -4 }, { 10221, 10, -4 }, { -30323, 10, -4 }, { -20524, 10, -4 }, { 15013, 10, -4 }, { 25222, 10, -4 }, { 15221, 10, -4 }, { 30568, 10, -4 }, { 9875, 10, -4 }, { 2543, 10, -3 }, { -124, 10, -4 }, { 30222, 10, -4 }, { 10221, 10, -4 }, { 25222, 10, -4 }, { 15221, 10, -4 }, { -5224, 10, -4 }, { 40222, 10, -4 }, { 222, 10, -4 }, { -15224, 10, -4 }, { -325, 10, -4 }, { -20323, 10, -4 }, { -5424, 10, -4 }, { -15424, 10, -4 }, { 45222, 10, -4 }, { 45222, 10, -4 }, { -4778, 10, -4 }, { -4778, 10, -4 }, { -35222, 10, -4 }, { -15624, 10, -4 }, { -45222, 10, -4 }, { -20724, 10, -4 }, { 35358, 10, -4 }, { 35266, 10, -4 }, { 24369, 10, -4 }, { 31267, 10, -4 }, { 1023, 10, -4 }, { -5926, 10, -4 }, { 36422, 10, -4 }, { 4022, 10, -4 }, { 37122, 10, -4 }, { 3322, 10, -4 }, { -18261, 10, -4 }, { 5875, 10, -4 }, { -2387, 10, -4 }, { 50591, 10, -4 }, { 48322, 10, -4 }, { 39852, 10, -4 }, { 39852, 10, -4 }, { 48322, 10, -4 }, { 50591, 10, -4 }, { 591, 10, -4 }, { -7878, 10, -4 }, { -10148, 10, -4 }, { -10148, 10, -4 }, { -7878, 10, -4 }, { 591, 10, -4 }, { -29372, 10, -4 }, { -36228, 10, -4 }, { -10921, 10, -4 }, { -10829, 10, -4 }, { -4515, 10, -3 }, { -51421, 10, -4 }, { -45293, 10, -4 }, { -26057, 10, -4 }, { -23886, 10, -4 }, { -15391, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 7, 12, 13, 14, 16, 16, 19, 20, 21, 22 }, aid2 { 7, 12, 13, 14, 15, 15, 19, 20, 21, 22, 23, 23 } } } } } }, 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 { 564, 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 5 }, { 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 10 }, { 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 '00000371F07A38000000000000000000000000000000000000003060 80000000000000814000001E00000000000C1CE19806320682000400A003206204000208002020 000888003688980D26A284B11B823822A4C0110AA80790D0F00EA0000100001040004000020000 208000000000000000'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 "1-[(3,4-diethoxyphenyl)methyl]-6,7-diisopropoxy-3,4-dihydr oisoquinoline" }, { 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 "1-[(3,4-diethoxyphenyl)methyl]-6,7-di(propan-2-yloxy)-3,4- dihydroisoquinoline" }, { 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 "1-[(3,4-diethoxyphenyl)methyl]-6,7-di(propan-2-yloxy)-3,4- dihydroisoquinoline" }, { 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 "1-[(3,4-diethoxyphenyl)methyl]-6,7-di(propan-2-yloxy)-3,4- dihydroisoquinoline" }, { 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 "1-[(3,4-diethoxyphenyl)methyl]-6,7-di(propan-2-yloxy)-3,4- dihydroisoquinoline" }, { 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 "1-(3,4-diethoxybenzyl)-6,7-diisopropoxy-3,4-dihydroisoquin oline" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C26H35NO4/c1-7-28-23-10-9-19(14-24(23)29-8-2)13-2 2-21-16-26(31-18(5)6)25(30-17(3)4)15-20(21)11-12-27-22/h9-10,14-18H,7-8,11-13H 2,1-6H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "APMMVXSVJLZZRR-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 { 55, 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 "425.25660860" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C26H35NO4" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "425.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCOC1=C(C=C(C=C1)CC2=NCCC3=CC(=C(C=C32)OC(C)C)OC(C)C)OCC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCOC1=C(C=C(C=C1)CC2=NCCC3=CC(=C(C=C32)OC(C)C)OC(C)C)OCC" }, { 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 { 493, 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 "425.25660860" } }, count { heavy-atom 31, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }