PC-Compound ::= { id { id cid 4253007 }, 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 }, element { s, o, o, 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, 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, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 14, 15, 15, 16, 16, 17, 18, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 27, 29, 29, 29, 30, 30, 30, 31, 31, 31, 32, 32, 32, 33, 33, 33 }, aid2 { 14, 23, 18, 29, 19, 30, 17, 26, 31, 27, 32, 28, 33, 9, 11, 17, 10, 14, 34, 13, 15, 12, 35, 36, 13, 37, 38, 16, 20, 18, 39, 19, 40, 21, 19, 22, 41, 24, 25, 23, 42, 43, 27, 44, 26, 45, 28, 28, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, double, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 8, top 10, bottom 14, below 34, 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 }, conformers { { x { { 88712, 10, -4 }, { 115923, 10, -4 }, { 115923, 10, -4 }, { 63301, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 98222, 10, -4 }, { 98222, 10, -4 }, { 63301, 10, -4 }, { 107282, 10, -4 }, { 107282, 10, -4 }, { 72532, 10, -4 }, { 54641, 10, -4 }, { 75622, 10, -4 }, { 85622, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 124602, 10, -4 }, { 115884, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 75252, 10, -4 }, { 69841, 10, -4 }, { 65856, 10, -4 }, { 84607, 10, -4 }, { 76636, 10, -4 }, { 9815, 10, -3 }, { 9815, 10, -3 }, { 66635, 10, -4 }, { 71978, 10, -4 }, { 89266, 10, -4 }, { 6001, 10, -3 }, { 45981, 10, -4 }, { 127682, 10, -4 }, { 129984, 10, -4 }, { 121523, 10, -4 }, { 122084, 10, -4 }, { 115861, 10, -4 }, { 109685, 10, -4 }, { 2246, 10, -3 }, { 2866, 10, -3 }, { 3486, 10, -3 }, { 4042, 10, -3 }, { 31951, 10, -4 }, { 3422, 10, -3 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 } }, y { { -20684, 10, -4 }, { -5047, 10, -4 }, { 15436, 10, -4 }, { -14806, 10, -4 }, { -4806, 10, -4 }, { 25194, 10, -4 }, { 15194, 10, -4 }, { 194, 10, -4 }, { -4806, 10, -4 }, { 194, 10, -4 }, { 10194, 10, -4 }, { 15194, 10, -4 }, { 10194, 10, -4 }, { -14806, 10, -4 }, { -5152, 10, -4 }, { 15541, 10, -4 }, { -4806, 10, -4 }, { -14, 10, -4 }, { 10402, 10, -4 }, { -20684, 10, -4 }, { 194, 10, -4 }, { -30194, 10, -4 }, { -30194, 10, -4 }, { 10194, 10, -4 }, { -4806, 10, -4 }, { 194, 10, -4 }, { 15194, 10, -4 }, { 10194, 10, -4 }, { -81, 10, -4 }, { 25436, 10, -4 }, { -14806, 10, -4 }, { 30194, 10, -4 }, { 10194, 10, -4 }, { -7906, 10, -4 }, { 1602, 10, -3 }, { 9118, 10, -4 }, { 19944, 10, -4 }, { 19944, 10, -4 }, { -11352, 10, -4 }, { 2174, 10, -3 }, { -18768, 10, -4 }, { -3521, 10, -3 }, { -3521, 10, -3 }, { 13294, 10, -4 }, { -11006, 10, -4 }, { -5462, 10, -4 }, { 2999, 10, -4 }, { 5301, 10, -4 }, { 2546, 10, -3 }, { 31636, 10, -4 }, { 25412, 10, -4 }, { -14806, 10, -4 }, { -21006, 10, -4 }, { -14806, 10, -4 }, { 35564, 10, -4 }, { 33294, 10, -4 }, { 24825, 10, -4 }, { 15564, 10, -4 }, { 7094, 10, -4 }, { 4825, 10, -4 } }, style { annotation { aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 9, 10, 10, 13, 14, 15, 16, 18, 20, 21, 21, 22, 24, 25, 26, 27 }, aid2 { 14, 23, 14, 13, 15, 16, 20, 18, 19, 19, 22, 24, 25, 23, 27, 26, 28, 28 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value fval { 638, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 7 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 7 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value binary '00000371E07A38004000000000000000000000000001200000003C6080 000000000000B1D000001E04000000000C2CC5D806B207830004088C0221521000830880242810 4888190E8CC80D2732A4B51B84312A65C615AAA987BAFCFFCEA000010800104000400002100020 8000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "[6,7-dimethoxy-1-(2-thienyl)-3,4-dihydro-1H-isoquinolin-2-yl ]-(3,4,5-trimethoxyphenyl)methanone" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2- yl)-(3,4,5-trimethoxyphenyl)methanone" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2- yl)-(3,4,5-trimethoxyphenyl)methanone" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2- yl)-(3,4,5-trimethoxyphenyl)methanone" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "[6,7-dimethoxy-1-(2-thienyl)-3,4-dihydro-1H-isoquinolin-2-yl ]-(3,4,5-trimethoxyphenyl)methanone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.02.08" }, value sval "InChI=1S/C25H27NO6S/c1-28-18-11-15-8-9-26(23(22-7-6-10-33-22 )17(15)14-19(18)29-2)25(27)16-12-20(30-3)24(32-5)21(13-16)31-4/h6-7,10-14,23H, 8-9H2,1-5H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.02.08" }, value sval "VVIAOQIVHHNVGL-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.02.08" }, value fval { 42, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 469155909, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C25H27NO6S" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 46954998, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "COC1=CC(=CC(=C1OC)OC)C(=O)N2CCC3=CC(=C(C=C3C2C4=CC=CS4)OC)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "COC1=CC(=CC(=C1OC)OC)C(=O)N2CCC3=CC(=C(C=C3C2C4=CC=CS4)OC)OC" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value fval { 947, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 469155909, 10, -6 } } }, count { heavy-atom 33, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }