PC-Compound ::= { id { id cid 71587 }, 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 { cl, cl, o, n, 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, 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, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 29 }, aid2 { 59, 60, 15, 54, 7, 8, 11, 9, 10, 13, 14, 16, 17, 9, 30, 31, 10, 32, 33, 34, 35, 36, 37, 12, 38, 39, 14, 40, 41, 15, 42, 43, 44, 45, 46, 47, 18, 21, 19, 20, 22, 25, 23, 24, 27, 48, 26, 49, 23, 50, 51, 28, 52, 29, 53, 29, 56, 28, 55, 57, 58 }, 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, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { 0, 10, 0 }, { 68632, 10, -4 }, { 30278, 10, -4 }, { 64919, 10, -4 }, { 47598, 10, -4 }, { 8224, 10, -3 }, { 64919, 10, -4 }, { 56259, 10, -4 }, { 56258, 10, -4 }, { 47598, 10, -4 }, { 73579, 10, -4 }, { 73579, 10, -4 }, { 38938, 10, -4 }, { 8224, 10, -3 }, { 38938, 10, -4 }, { 7323, 10, -3 }, { 91249, 10, -4 }, { 71005, 10, -4 }, { 93475, 10, -4 }, { 98775, 10, -4 }, { 65704, 10, -4 }, { 7724, 10, -3 }, { 8724, 10, -3 }, { 10338, 10, -3 }, { 611, 10, -2 }, { 55727, 10, -4 }, { 108752, 10, -4 }, { 11107, 10, -3 }, { 5341, 10, -3 }, { 67039, 10, -4 }, { 71025, 10, -4 }, { 60244, 10, -4 }, { 52273, 10, -4 }, { 52273, 10, -4 }, { 60244, 10, -4 }, { 45478, 10, -4 }, { 41492, 10, -4 }, { 757, 10, -2 }, { 79685, 10, -4 }, { 71459, 10, -4 }, { 67473, 10, -4 }, { 36818, 10, -4 }, { 32832, 10, -4 }, { 8436, 10, -3 }, { 88345, 10, -4 }, { 41058, 10, -4 }, { 45044, 10, -4 }, { 97325, 10, -4 }, { 67154, 10, -4 }, { 7455, 10, -3 }, { 8993, 10, -3 }, { 104689, 10, -4 }, { 5979, 10, -3 }, { 30278, 10, -4 }, { 11328, 10, -3 }, { 51199, 10, -4 }, { 116987, 10, -4 }, { 47492, 10, -4 }, { 1, 10, 0 }, { 78632, 10, -4 } }, y { { 56985, 10, -4 }, { 0, 10, 0 }, { 31547, 10, -4 }, { 61547, 10, -4 }, { 51547, 10, -4 }, { 91546, 10, -4 }, { 51547, 10, -4 }, { 66547, 10, -4 }, { 46547, 10, -4 }, { 61547, 10, -4 }, { 66547, 10, -4 }, { 76547, 10, -4 }, { 46547, 10, -4 }, { 81546, 10, -4 }, { 36547, 10, -4 }, { 95885, 10, -4 }, { 95885, 10, -4 }, { 105635, 10, -4 }, { 105635, 10, -4 }, { 88684, 10, -4 }, { 88684, 10, -4 }, { 113453, 10, -4 }, { 113453, 10, -4 }, { 108858, 10, -4 }, { 108858, 10, -4 }, { 91677, 10, -4 }, { 91677, 10, -4 }, { 101832, 10, -4 }, { 101832, 10, -4 }, { 45721, 10, -4 }, { 52623, 10, -4 }, { 71296, 10, -4 }, { 71296, 10, -4 }, { 41797, 10, -4 }, { 41797, 10, -4 }, { 67373, 10, -4 }, { 6047, 10, -3 }, { 6072, 10, -3 }, { 67623, 10, -4 }, { 82373, 10, -4 }, { 7547, 10, -3 }, { 52373, 10, -4 }, { 4547, 10, -3 }, { 7572, 10, -3 }, { 82623, 10, -4 }, { 30721, 10, -4 }, { 37623, 10, -4 }, { 82655, 10, -4 }, { 82656, 10, -4 }, { 119039, 10, -4 }, { 119039, 10, -4 }, { 114918, 10, -4 }, { 114918, 10, -4 }, { 25347, 10, -4 }, { 87442, 10, -4 }, { 87443, 10, -4 }, { 103682, 10, -4 }, { 103683, 10, -4 }, { 56985, 10, -4 }, { 0, 10, 0 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 16, 16, 17, 17, 18, 19, 20, 21, 24, 25, 26, 27 }, aid2 { 18, 21, 19, 20, 25, 24, 27, 26, 28, 29, 29, 28 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.07.16" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 448, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 3 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 6 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value binary '00000371E07B20000600000000000000000000000000000000003C6080 000400000000014000001E00000800000C08E1980630C083000200800224424000820000210200 0888000864880A7062C0D191942008608000D8C8071080000E0000000000020000000000000004 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "2-[4-(3-benzo[b][1]benzazepin-11-ylpropyl)piperazin-1-yl]eth anol;dihydrochloride" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "2-[4-[3-(11-benzo[b][1]benzazepinyl)propyl]-1-piperazinyl]et hanol;dihydrochloride" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "2-[4-(3-benzo[b][1]benzazepin-11-ylpropyl)piperazin-1-yl]eth anol;dihydrochloride" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "2-[4-(3-benzo[b][1]benzazepin-11-ylpropyl)piperazin-1-yl]eth anol;dihydrochloride" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "2-[4-(3-benzo[b][1]benzazepin-11-ylpropyl)piperazino]ethanol ;dihydrochloride" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "InChI=1S/C23H29N3O.2ClH/c27-19-18-25-16-14-24(15-17-25)12-5- 13-26-22-8-3-1-6-20(22)10-11-21-7-2-4-9-23(21)26;;/h1-4,6-11,27H,5,12-19H2;2*1H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "DLTOEESOSYKJBK-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 435184418, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "C23H31Cl2N3O" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 43641774, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "C1CN(CCN1CCCN2C3=CC=CC=C3C=CC4=CC=CC=C42)CCO.Cl.Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "C1CN(CCN1CCCN2C3=CC=CC=C3C=CC4=CC=CC=C42)CCO.Cl.Cl" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 3, 10, 1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 435184418, 10, -6 } } }, count { heavy-atom 29, 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 3, tautomers 1 } }