PC-Compound ::= { id { id cid 4301635 }, 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 }, element { s, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 13, 13, 14, 14, 15, 16, 17, 17, 17, 18, 19, 19, 20, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 27, 27, 27, 28, 28, 28 }, aid2 { 16, 20, 12, 6, 7, 10, 11, 12, 41, 14, 18, 43, 8, 31, 32, 9, 29, 30, 9, 33, 34, 35, 36, 11, 37, 38, 39, 40, 13, 15, 19, 15, 16, 42, 21, 18, 20, 22, 26, 21, 44, 24, 45, 23, 46, 25, 27, 25, 47, 48, 28, 49, 50, 51, 52, 53, 54, 55 }, order { single, single, double, 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, single, double, single, single, single, double, single, double, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 18, ltop 5, lbottom 17, right 26, rtop 28, rbottom 49, parity any, type planar } }, 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 }, conformers { { x { { 108356, 10, -4 }, { 67794, 10, -4 }, { 36179, 10, -4 }, { 62625, 10, -4 }, { 103356, 10, -4 }, { 32984, 10, -4 }, { 28155, 10, -4 }, { 22984, 10, -4 }, { 2, 10, 0 }, { 45724, 10, -4 }, { 5308, 10, -3 }, { 69981, 10, -4 }, { 79526, 10, -4 }, { 97121, 10, -4 }, { 87216, 10, -4 }, { 99346, 10, -4 }, { 119591, 10, -4 }, { 113356, 10, -4 }, { 81843, 10, -4 }, { 117365, 10, -4 }, { 9182, 10, -3 }, { 129496, 10, -4 }, { 137186, 10, -4 }, { 124891, 10, -4 }, { 134868, 10, -4 }, { 117695, 10, -4 }, { 14673, 10, -3 }, { 112061, 10, -4 }, { 24058, 10, -4 }, { 32354, 10, -4 }, { 39034, 10, -4 }, { 32267, 10, -4 }, { 23564, 10, -4 }, { 16906, 10, -4 }, { 14308, 10, -4 }, { 1696, 10, -3 }, { 42874, 10, -4 }, { 50651, 10, -4 }, { 5593, 10, -3 }, { 48153, 10, -4 }, { 63981, 10, -4 }, { 85906, 10, -4 }, { 100666, 10, -4 }, { 77315, 10, -4 }, { 9327, 10, -3 }, { 130805, 10, -4 }, { 123441, 10, -4 }, { 139396, 10, -4 }, { 123877, 10, -4 }, { 14858, 10, -3 }, { 152647, 10, -4 }, { 14488, 10, -3 }, { 117184, 10, -4 }, { 108569, 10, -4 }, { 106939, 10, -4 } }, y { { -18158, 10, -4 }, { 487, 10, -3 }, { -12465, 10, -4 }, { -11661, 10, -4 }, { 3749, 10, -4 }, { -299, 10, -3 }, { -18432, 10, -4 }, { -3101, 10, -4 }, { -12645, 10, -4 }, { -1545, 10, -3 }, { -8676, 10, -4 }, { -4887, 10, -4 }, { -7872, 10, -4 }, { -407, 10, -3 }, { -846, 10, -4 }, { -13819, 10, -4 }, { -407, 10, -3 }, { 3749, 10, -4 }, { -18027, 10, -4 }, { -13819, 10, -4 }, { -21021, 10, -4 }, { -846, 10, -4 }, { -7872, 10, -4 }, { -21021, 10, -4 }, { -18027, 10, -4 }, { 12758, 10, -4 }, { -4888, 10, -4 }, { 21021, 10, -4 }, { -23086, 10, -4 }, { -22994, 10, -4 }, { -1633, 10, -4 }, { 3169, 10, -4 }, { 3072, 10, -4 }, { -1879, 10, -4 }, { -10186, 10, -4 }, { -18048, 10, -4 }, { -20956, 10, -4 }, { -19212, 10, -4 }, { -317, 10, -3 }, { -4914, 10, -4 }, { -17711, 10, -4 }, { 5214, 10, -4 }, { 9335, 10, -4 }, { -22262, 10, -4 }, { -27049, 10, -4 }, { 5214, 10, -4 }, { -27049, 10, -4 }, { -22262, 10, -4 }, { 13222, 10, -4 }, { -10805, 10, -4 }, { -3038, 10, -4 }, { 103, 10, -3 }, { 24513, 10, -4 }, { 26144, 10, -4 }, { 17528, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, crossed, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 13, 13, 14, 14, 16, 17, 17, 18, 19, 20, 22, 23, 24 }, aid2 { 15, 19, 15, 16, 21, 20, 22, 26, 21, 24, 23, 25, 25 } } } } } }, 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 { 574, 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 4 }, { 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 2 }, { 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 4 }, { 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 '00000371E07B2000400000000000000000000000000160000000306000 000580000000014000001E04100000000C08C1D80432C183C00008880225525000820000250A10 08889D0864C8086032E09591942108609600E8C9871C88408E1000024000040100200004800008 0200000000000000'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-ethylidene-8-methyl-N-(2-pyrrolidin-1-ylethyl)-5H-benzo[b] [1,4]benzothiazepine-3-carboxamide" }, { 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-ethylidene-8-methyl-N-[2-(1-pyrrolidinyl)ethyl]-5H-benzo[b ][1,4]benzothiazepine-3-carboxamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "6-ethylidene-8-methyl-N-(2-pyrrolidin-1-ylethyl)-5H-benzo[b] [1,4]benzothiazepine-3-carboxamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "6-ethylidene-8-methyl-N-(2-pyrrolidin-1-ylethyl)-5H-benzo[b] [1,4]benzothiazepine-3-carboxamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "6-ethylidene-8-methyl-N-(2-pyrrolidinoethyl)-5H-benzo[b][1,4 ]benzothiazepine-3-carboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "InChI=1S/C23H27N3OS/c1-3-19-18-14-16(2)6-8-21(18)28-22-9-7-1 7(15-20(22)25-19)23(27)24-10-13-26-11-4-5-12-26/h3,6-9,14-15,25H,4-5,10-13H2,1 -2H3,(H,24,27)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "QPGLSSAFKKKAAS-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 { 46, 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 { 393187483, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C23H27N3OS" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 39354498, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CC=C1C2=C(C=CC(=C2)C)SC3=C(N1)C=C(C=C3)C(=O)NCCN4CCCC4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CC=C1C2=C(C=CC(=C2)C)SC3=C(N1)C=C(C=C3)C(=O)NCCN4CCCC4" }, { 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 { 697, 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 { 393187483, 10, -6 } } }, count { heavy-atom 28, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 4 } }