PC-Compound ::= { id { id cid 3964 }, 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 }, element { cl, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 11, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 17, 17, 18, 19, 20, 20, 21, 21, 22, 22, 23 }, aid2 { 18, 13, 16, 6, 7, 10, 8, 9, 11, 10, 14, 8, 26, 27, 9, 24, 25, 30, 31, 28, 29, 12, 32, 33, 34, 13, 15, 17, 16, 20, 18, 35, 21, 19, 36, 19, 37, 22, 38, 23, 39, 23, 40, 41 }, order { single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, double, single, double, double, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 2, 10, 0 }, { 58374, 10, -4 }, { 49036, 10, -4 }, { 40358, 10, -4 }, { 63374, 10, -4 }, { 39064, 10, -4 }, { 54669, 10, -4 }, { 34725, 10, -4 }, { 5033, 10, -3 }, { 53374, 10, -4 }, { 36019, 10, -4 }, { 47139, 10, -4 }, { 49364, 10, -4 }, { 69609, 10, -4 }, { 37234, 10, -4 }, { 67384, 10, -4 }, { 41839, 10, -4 }, { 29544, 10, -4 }, { 31862, 10, -4 }, { 79514, 10, -4 }, { 74909, 10, -4 }, { 87204, 10, -4 }, { 84886, 10, -4 }, { 59107, 10, -4 }, { 59703, 10, -4 }, { 33095, 10, -4 }, { 39681, 10, -4 }, { 56298, 10, -4 }, { 49713, 10, -4 }, { 30286, 10, -4 }, { 29691, 10, -4 }, { 41605, 10, -4 }, { 33329, 10, -4 }, { 30433, 10, -4 }, { 35925, 10, -4 }, { 43288, 10, -4 }, { 27333, 10, -4 }, { 80824, 10, -4 }, { 7346, 10, -3 }, { 93122, 10, -4 }, { 89415, 10, -4 } }, y { { -14271, 10, -4 }, { -27541, 10, -4 }, { 3375, 10, -4 }, { 21394, 10, -4 }, { -5635, 10, -4 }, { 4122, 10, -4 }, { 11637, 10, -4 }, { 13132, 10, -4 }, { 20647, 10, -4 }, { -5635, 10, -4 }, { 30404, 10, -4 }, { -13453, 10, -4 }, { -23202, 10, -4 }, { -13453, 10, -4 }, { -1023, 10, -3 }, { -23202, 10, -4 }, { -30404, 10, -4 }, { -17255, 10, -4 }, { -2741, 10, -3 }, { -1023, 10, -3 }, { -30404, 10, -4 }, { -17256, 10, -4 }, { -27411, 10, -4 }, { 7308, 10, -4 }, { 15257, 10, -4 }, { 2443, 10, -4 }, { -2047, 10, -4 }, { 22326, 10, -4 }, { 26816, 10, -4 }, { 17461, 10, -4 }, { 9513, 10, -4 }, { 33094, 10, -4 }, { 3599, 10, -3 }, { 27714, 10, -4 }, { -4169, 10, -4 }, { -36432, 10, -4 }, { -31645, 10, -4 }, { -417, 10, -3 }, { -36432, 10, -4 }, { -15405, 10, -4 }, { -31645, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 12, 12, 13, 14, 14, 15, 16, 17, 18, 20, 21, 22 }, aid2 { 13, 15, 17, 16, 20, 18, 21, 19, 19, 22, 23, 23 } } } } } }, 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 "2011.04.04" }, value fval { 45, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.04.04" }, value ival 3 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.04.04" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.04.04" }, value ival 1 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.384", software "Cactvs", source "xemistry.com", release "2011.04.04" }, value binary '00000371E07B20000400000000000000000000000000000000003C6080 000400000000014000001E02000000000C0EC1982433C683000400A00226626400820801202700 0988002F6E980E66A285BB9B973828E6C01188E80790C0200E0020002000081000004000400010 2000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.04.04" }, value sval "8-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzoxazepine" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.04.04" }, value sval "8-chloro-6-(4-methyl-1-piperazinyl)benzo[b][1,4]benzoxazepine" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.04.04" }, value sval "8-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzoxazepine" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.04.04" }, value sval "8-chloranyl-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzoxaze pine" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.04.04" }, value sval "8-chloro-6-(4-methylpiperazino)benzo[b][1,4]benzoxazepine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.04.04" }, value sval "InChI=1S/C18H18ClN3O/c1-21-8-10-22(11-9-21)18-14-12-13(19)6- 7-16(14)23-17-5-3-2-4-15(17)20-18/h2-7,12H,8-11H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.04.04" }, value sval "XJGVXQDUIWGIRW-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2011.04.04" }, value fval { 31, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value fval { 32711384, 10, -5 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "C18H18ClN3O" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value fval { 32780802, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.04.04" }, value sval "CN1CCN(CC1)C2=NC3=CC=CC=C3OC4=C2C=C(C=C4)Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.04.04" }, value sval "CN1CCN(CC1)C2=NC3=CC=CC=C3OC4=C2C=C(C=C4)Cl" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.384", software "Cactvs", source "xemistry.com", release "2011.04.04" }, value fval { 281, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value fval { 32711384, 10, -5 } } }, count { heavy-atom 23, 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 } }