PC-Compound ::= { id { id cid 73400 }, 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, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90 }, element { o, o, 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, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 18, 19, 19, 19, 20, 20, 20, 21, 21, 22, 22, 22, 23, 23, 24, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 30, 33, 33, 34, 34, 35, 35, 36, 36, 37, 38, 38, 39, 40, 41, 41, 43, 43, 43, 44, 44, 44, 45, 45, 45, 46, 46, 46 }, aid2 { 29, 43, 30, 44, 31, 45, 32, 46, 37, 38, 42, 90, 9, 13, 22, 10, 14, 24, 11, 19, 47, 12, 20, 48, 17, 21, 18, 23, 15, 49, 50, 16, 51, 52, 17, 53, 54, 18, 55, 56, 26, 28, 25, 57, 58, 27, 59, 60, 29, 61, 62, 63, 64, 30, 65, 66, 67, 68, 33, 34, 31, 69, 35, 36, 32, 70, 31, 32, 37, 71, 41, 72, 39, 73, 40, 74, 42, 39, 40, 75, 76, 42, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89 }, order { 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, double, single, single, single, single, single, single, single, single, single, single, single, single, double, double, 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, double, single, single, double, single, single, single, double, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 7, top 11, bottom 19, below 47, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 8, top 12, bottom 20, below 48, parity clockwise, 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, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90 }, conformers { { x { { 46901, 10, -4 }, { 28774, 10, -4 }, { 46901, 10, -4 }, { 28311, 10, -4 }, { 98678, 10, -4 }, { 116113, 10, -4 }, { 90882, 10, -4 }, { 72632, 10, -4 }, { 81821, 10, -4 }, { 63692, 10, -4 }, { 72882, 10, -4 }, { 54632, 10, -4 }, { 90882, 10, -4 }, { 72391, 10, -4 }, { 81821, 10, -4 }, { 63214, 10, -4 }, { 72882, 10, -4 }, { 544, 10, -2 }, { 81706, 10, -4 }, { 63808, 10, -4 }, { 64222, 10, -4 }, { 99523, 10, -4 }, { 46089, 10, -4 }, { 81387, 10, -4 }, { 90307, 10, -4 }, { 64222, 10, -4 }, { 72526, 10, -4 }, { 45627, 10, -4 }, { 55561, 10, -4 }, { 37316, 10, -4 }, { 55561, 10, -4 }, { 37085, 10, -4 }, { 90192, 10, -4 }, { 99025, 10, -4 }, { 81127, 10, -4 }, { 72641, 10, -4 }, { 98794, 10, -4 }, { 8996, 10, -3 }, { 89845, 10, -4 }, { 81359, 10, -4 }, { 107627, 10, -4 }, { 107511, 10, -4 }, { 46901, 10, -4 }, { 2, 10, 0 }, { 46901, 10, -4 }, { 2808, 10, -3 }, { 8716, 10, -3 }, { 69103, 10, -4 }, { 9699, 10, -3 }, { 92972, 10, -4 }, { 74346, 10, -4 }, { 78522, 10, -4 }, { 85758, 10, -4 }, { 77775, 10, -4 }, { 5906, 10, -3 }, { 67038, 10, -4 }, { 75613, 10, -4 }, { 79518, 10, -4 }, { 61755, 10, -4 }, { 5769, 10, -3 }, { 64222, 10, -4 }, { 96402, 10, -4 }, { 10488, 10, -3 }, { 102643, 10, -4 }, { 46233, 10, -4 }, { 84383, 10, -4 }, { 86815, 10, -4 }, { 78391, 10, -4 }, { 64222, 10, -4 }, { 45484, 10, -4 }, { 84787, 10, -4 }, { 99097, 10, -4 }, { 81056, 10, -4 }, { 67308, 10, -4 }, { 95178, 10, -4 }, { 8143, 10, -3 }, { 113032, 10, -4 }, { 40701, 10, -4 }, { 46901, 10, -4 }, { 53101, 10, -4 }, { 17025, 10, -4 }, { 1456, 10, -3 }, { 22975, 10, -4 }, { 53101, 10, -4 }, { 46901, 10, -4 }, { 40701, 10, -4 }, { 21881, 10, -4 }, { 27936, 10, -4 }, { 34278, 10, -4 }, { 121518, 10, -4 } }, y { { 34836, 10, -4 }, { -34844, 10, -4 }, { 54836, 10, -4 }, { -54839, 10, -4 }, { -5708, 10, -4 }, { 4091, 10, -4 }, { 39628, 10, -4 }, { -40652, 10, -4 }, { 3449, 10, -3 }, { -35305, 10, -4 }, { 39836, 10, -4 }, { -40444, 10, -4 }, { 50044, 10, -4 }, { -51066, 10, -4 }, { 55183, 10, -4 }, { -55993, 10, -4 }, { 49836, 10, -4 }, { -50441, 10, -4 }, { 2449, 10, -3 }, { -25306, 10, -4 }, { 34836, 10, -4 }, { 34595, 10, -4 }, { -35245, 10, -4 }, { -3582, 10, -3 }, { 19391, 10, -4 }, { 54836, 10, -4 }, { -20406, 10, -4 }, { -5524, 10, -3 }, { 39836, 10, -4 }, { -40043, 10, -4 }, { 49836, 10, -4 }, { -50041, 10, -4 }, { 9391, 10, -4 }, { 2429, 10, -3 }, { -25506, 10, -4 }, { -10407, 10, -4 }, { 4291, 10, -4 }, { -10607, 10, -4 }, { -20607, 10, -4 }, { -5508, 10, -4 }, { 1919, 10, -3 }, { 9191, 10, -4 }, { 24836, 10, -4 }, { -39643, 10, -4 }, { 64836, 10, -4 }, { -64836, 10, -4 }, { 31338, 10, -4 }, { -32278, 10, -4 }, { 48984, 10, -4 }, { 55881, 10, -4 }, { -56949, 10, -4 }, { -50146, 10, -4 }, { 59973, 10, -4 }, { 59881, 10, -4 }, { -60596, 10, -4 }, { -60873, 10, -4 }, { 25638, 10, -4 }, { 18689, 10, -4 }, { -19456, 10, -4 }, { -26312, 10, -4 }, { 28636, 10, -4 }, { 29237, 10, -4 }, { 31474, 10, -4 }, { 39952, 10, -4 }, { -29046, 10, -4 }, { -41248, 10, -4 }, { -32824, 10, -4 }, { -30392, 10, -4 }, { 61036, 10, -4 }, { -61438, 10, -4 }, { 6354, 10, -4 }, { 3049, 10, -3 }, { -31706, 10, -4 }, { -7245, 10, -4 }, { -23769, 10, -4 }, { 692, 10, -4 }, { 22228, 10, -4 }, { 24836, 10, -4 }, { 18636, 10, -4 }, { 24836, 10, -4 }, { -34203, 10, -4 }, { -42618, 10, -4 }, { -45082, 10, -4 }, { 64836, 10, -4 }, { 71036, 10, -4 }, { 64836, 10, -4 }, { -64693, 10, -4 }, { -71035, 10, -4 }, { -6498, 10, -3 }, { 7129, 10, -4 } }, style { annotation { wedge-down, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 9, 10, 11, 11, 12, 12, 17, 18, 21, 23, 25, 25, 26, 27, 27, 28, 29, 30, 33, 34, 35, 36, 37, 38, 38, 41 }, aid2 { 19, 20, 17, 21, 18, 23, 26, 28, 29, 30, 33, 34, 31, 35, 36, 32, 31, 32, 37, 41, 39, 40, 42, 39, 40, 42 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.01.29" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value fval { 933, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 8 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 10 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value binary '00000371F07F38000000000000000000000000000000000000003C78C1 820000000000B15400001E00000800000C2CC19806320683000600800220420000820800202000 0888000E8C880D262286B11B86782BE4C0118BB807B0D0F30EA000010000104000400002000020 8000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "4-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1 -yl]methyl]-2-[4-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl ]methyl]phenoxy]phenol" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "4-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1 -yl]methyl]-2-[4-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl ]methyl]phenoxy]phenol" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "4-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1 -yl]methyl]-2-[4-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl ]methyl]phenoxy]phenol" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "4-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1 -yl]methyl]-2-[4-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl ]methyl]phenoxy]phenol" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "4-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1 -yl]methyl]-2-[4-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl ]methyl]phenoxy]phenol" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "InChI=1S/C38H44N2O6/c1-39-15-13-26-20-35(42-3)37(44-5)22-29( 26)31(39)17-24-7-10-28(11-8-24)46-34-19-25(9-12-33(34)41)18-32-30-23-38(45-6)3 6(43-4)21-27(30)14-16-40(32)2/h7-12,19-23,31-32,41H,13-18H2,1-6H3/t31-,32-/m1/ s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "AQASRZOCERRGBL-ROJLCIKYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2011.09.13" }, value fval { 67, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 624319937, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C38H44N2O6" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 62476576, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)CC5C6=CC(=C (C=C6CCN5C)OC)OC)O)OC)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CN1CCC2=CC(=C(C=C2[C@H]1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)C[C@@H] 5C6=CC(=C(C=C6CCN5C)OC)OC)O)OC)OC" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value fval { 729, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 624319937, 10, -6 } } }, count { heavy-atom 46, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } }