PC-Compound ::= { id { id cid 2801 }, 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 }, element { cl, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 20, 21, 21, 21, 22, 22, 22 }, aid2 { 17, 4, 5, 6, 12, 21, 22, 11, 23, 24, 9, 13, 10, 14, 8, 9, 25, 26, 10, 27, 28, 15, 16, 12, 29, 30, 31, 32, 17, 33, 18, 34, 19, 35, 20, 36, 19, 20, 37, 38, 39, 40, 41, 45, 42, 43, 44 }, order { single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, 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 }, conformers { { x { { 2, 10, 0 }, { 53816, 10, -4 }, { 71137, 10, -4 }, { 53816, 10, -4 }, { 44807, 10, -4 }, { 62826, 10, -4 }, { 48817, 10, -4 }, { 58817, 10, -4 }, { 42582, 10, -4 }, { 65052, 10, -4 }, { 62477, 10, -4 }, { 62476, 10, -4 }, { 37281, 10, -4 }, { 70352, 10, -4 }, { 32677, 10, -4 }, { 74956, 10, -4 }, { 27304, 10, -4 }, { 80329, 10, -4 }, { 24986, 10, -4 }, { 82646, 10, -4 }, { 71137, 10, -4 }, { 79797, 10, -4 }, { 47711, 10, -4 }, { 51696, 10, -4 }, { 50196, 10, -4 }, { 43231, 10, -4 }, { 64403, 10, -4 }, { 57437, 10, -4 }, { 68582, 10, -4 }, { 64597, 10, -4 }, { 56371, 10, -4 }, { 60356, 10, -4 }, { 38731, 10, -4 }, { 68902, 10, -4 }, { 31367, 10, -4 }, { 76266, 10, -4 }, { 84857, 10, -4 }, { 19069, 10, -4 }, { 88564, 10, -4 }, { 64937, 10, -4 }, { 71137, 10, -4 }, { 82897, 10, -4 }, { 85166, 10, -4 }, { 76697, 10, -4 }, { 77337, 10, -4 } }, y { { 2348, 10, -4 }, { 9047, 10, -4 }, { -20953, 10, -4 }, { -953, 10, -4 }, { 13386, 10, -4 }, { 13386, 10, -4 }, { 30953, 10, -4 }, { 30953, 10, -4 }, { 23135, 10, -4 }, { 23135, 10, -4 }, { -5953, 10, -4 }, { -15953, 10, -4 }, { 6184, 10, -4 }, { 6184, 10, -4 }, { 26358, 10, -4 }, { 26358, 10, -4 }, { 9178, 10, -4 }, { 9177, 10, -4 }, { 19333, 10, -4 }, { 19332, 10, -4 }, { -30953, 10, -4 }, { -15953, 10, -4 }, { 123, 10, -4 }, { -6779, 10, -4 }, { 36998, 10, -4 }, { 33643, 10, -4 }, { 33643, 10, -4 }, { 36998, 10, -4 }, { -703, 10, -3 }, { -127, 10, -4 }, { -14877, 10, -4 }, { -21779, 10, -4 }, { 156, 10, -4 }, { 156, 10, -4 }, { 32419, 10, -4 }, { 32418, 10, -4 }, { 4943, 10, -4 }, { 21183, 10, -4 }, { 21183, 10, -4 }, { -30953, 10, -4 }, { -37153, 10, -4 }, { -21323, 10, -4 }, { -12853, 10, -4 }, { -10584, 10, -4 }, { -30953, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 6, 6, 9, 10, 13, 14, 15, 16, 17, 18 }, aid2 { 9, 13, 10, 14, 15, 16, 17, 18, 19, 20, 19, 20 } } } } } }, 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 "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value fval { 346, 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 2 }, { 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 0 }, { 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 4 }, { 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 '00000371E07B0000040000000000000000000000000000000000306000 000580000000014000001C02000000000C0AC1182432C083000000800224424000820000210700 088800086688082062C1D391842008608000C8C8071080C00E0400000002020000080000000404 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dime thyl-propan-1-amine" }, { 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 "3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dime thyl-1-propanamine" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dime thylpropan-1-amine" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "3-(2-chloranyl-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-d imethyl-propan-1-amine" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl-di methyl-amine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "InChI=1S/C19H23ClN2/c1-21(2)12-5-13-22-18-7-4-3-6-15(18)8-9- 16-10-11-17(20)14-19(16)22/h3-4,6-7,10-11,14H,5,8-9,12-13H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "GDLIGKIOYRNHDA-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2011.09.13" }, value fval { 52, 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 { 314154976, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C19H23ClN2" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 31485232, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CN(C)CCCN1C2=CC=CC=C2CCC3=C1C=C(C=C3)Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CN(C)CCCN1C2=CC=CC=C2CCC3=C1C=C(C=C3)Cl" }, { 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 { 65, 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 { 314154976, 10, -6 } } }, count { heavy-atom 22, 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 } }