PC-Compound ::= { id { id cid 49878499 }, 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, 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, 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 } }, bonds { aid1 { 1, 1, 1, 2, 3, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 20, 21, 21, 22, 22, 22, 23, 24, 25, 25, 26, 27, 27, 27, 28, 28, 29, 29, 30, 30, 31 }, aid2 { 4, 19, 26, 16, 24, 8, 10, 13, 15, 16, 48, 18, 22, 24, 9, 14, 32, 11, 33, 34, 12, 35, 36, 12, 37, 38, 39, 40, 15, 41, 42, 43, 44, 45, 46, 47, 17, 20, 21, 19, 20, 23, 49, 23, 50, 27, 51, 52, 53, 25, 26, 28, 29, 55, 56, 57, 30, 54, 31, 58, 31, 59, 60 }, order { double, single, single, double, 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, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 1, above 4, top 19, bottom 26, below -1, parity any, type tetrahedral }, tetrahedral { center 8, above 5, top 9, bottom 14, below 32, 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 { { 111265, 10, -4 }, { 70703, 10, -4 }, { 120604, 10, -4 }, { 111265, 10, -4 }, { 39088, 10, -4 }, { 65534, 10, -4 }, { 106265, 10, -4 }, { 36901, 10, -4 }, { 27357, 10, -4 }, { 31732, 10, -4 }, { 2, 10, 0 }, { 22188, 10, -4 }, { 48633, 10, -4 }, { 44258, 10, -4 }, { 5599, 10, -3 }, { 72891, 10, -4 }, { 82435, 10, -4 }, { 10003, 10, -3 }, { 102255, 10, -4 }, { 90125, 10, -4 }, { 84753, 10, -4 }, { 101926, 10, -4 }, { 9473, 10, -3 }, { 116265, 10, -4 }, { 1225, 10, -2 }, { 120274, 10, -4 }, { 107559, 10, -4 }, { 132405, 10, -4 }, { 1278, 10, -2 }, { 140095, 10, -4 }, { 137777, 10, -4 }, { 42819, 10, -4 }, { 30206, 10, -4 }, { 22429, 10, -4 }, { 28882, 10, -4 }, { 3666, 10, -3 }, { 16656, 10, -4 }, { 14278, 10, -4 }, { 15994, 10, -4 }, { 21393, 10, -4 }, { 45783, 10, -4 }, { 5356, 10, -3 }, { 48457, 10, -4 }, { 48819, 10, -4 }, { 40058, 10, -4 }, { 58839, 10, -4 }, { 51062, 10, -4 }, { 6689, 10, -3 }, { 88815, 10, -4 }, { 80224, 10, -4 }, { 97488, 10, -4 }, { 96892, 10, -4 }, { 96179, 10, -4 }, { 133715, 10, -4 }, { 112682, 10, -4 }, { 111052, 10, -4 }, { 102437, 10, -4 }, { 12635, 10, -3 }, { 146012, 10, -4 }, { 142306, 10, -4 } }, y { { -14589, 10, -4 }, { 8439, 10, -4 }, { 16327, 10, -4 }, { -24589, 10, -4 }, { -8897, 10, -4 }, { -8092, 10, -4 }, { 7317, 10, -4 }, { 861, 10, -4 }, { 3845, 10, -4 }, { -1567, 10, -3 }, { -2928, 10, -4 }, { -12686, 10, -4 }, { -11881, 10, -4 }, { 7634, 10, -4 }, { -5108, 10, -4 }, { -1319, 10, -4 }, { -4303, 10, -4 }, { -501, 10, -4 }, { -1025, 10, -3 }, { 2722, 10, -4 }, { -14459, 10, -4 }, { 16327, 10, -4 }, { -17452, 10, -4 }, { 7317, 10, -4 }, { -501, 10, -4 }, { -1025, 10, -3 }, { 24589, 10, -4 }, { 2722, 10, -4 }, { -17452, 10, -4 }, { -4304, 10, -4 }, { -14459, 10, -4 }, { -989, 10, -4 }, { 9352, 10, -4 }, { 7608, 10, -4 }, { -21176, 10, -4 }, { -19433, 10, -4 }, { 2293, 10, -4 }, { -5314, 10, -4 }, { -12971, 10, -4 }, { -18835, 10, -4 }, { -17388, 10, -4 }, { -15644, 10, -4 }, { 3073, 10, -4 }, { 11834, 10, -4 }, { 12196, 10, -4 }, { 398, 10, -4 }, { -1345, 10, -4 }, { -14142, 10, -4 }, { 8782, 10, -4 }, { -18693, 10, -4 }, { 20656, 10, -4 }, { 12708, 10, -4 }, { -2348, 10, -3 }, { 8782, 10, -4 }, { 21097, 10, -4 }, { 29712, 10, -4 }, { 28082, 10, -4 }, { -23481, 10, -4 }, { -2454, 10, -4 }, { -18694, 10, -4 } }, style { annotation { wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 8, 17, 17, 18, 18, 19, 21, 25, 25, 26, 28, 29, 30 }, aid2 { 26, 14, 20, 21, 19, 20, 23, 23, 26, 28, 29, 30, 31, 31 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.01.31" }, 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 { 687, 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 5 }, { 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 1 }, { 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 5 }, { 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 '00000371E07B30004000000000000000000000000000000000003C6080 000580000000014000001E04100000000C28C1D80432C183C0000A880225525040C20000250A10 08889D0864C8086032E09591942108609600E8C9871C88008E1000004000040100200000800008 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 "5-ethyl-N-[2-(2-methyl-1-piperidyl)ethyl]-6,11-dioxo-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 "5-ethyl-N-[2-(2-methyl-1-piperidinyl)ethyl]-6,11-dioxo-3-ben zo[b][1,4]benzothiazepinecarboxamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "5-ethyl-N-[2-(2-methylpiperidin-1-yl)ethyl]-6,11-dioxobenzo[ 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 "5-ethyl-N-[2-(2-methylpiperidin-1-yl)ethyl]-6,11-bis(oxidany lidene)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 "5-ethyl-6,11-diketo-N-[2-(2-methylpiperidino)ethyl]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/C24H29N3O3S/c1-3-27-20-16-18(23(28)25-13-15-26-14-7 -6-8-17(26)2)11-12-22(20)31(30)21-10-5-4-9-19(21)24(27)29/h4-5,9-12,16-17H,3,6 -8,13-15H2,1-2H3,(H,25,28)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "YRBJIDTYSJSLSQ-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 { 28, 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 { 439192963, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C24H29N3O3S" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 43957036, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CCN1C2=C(C=CC(=C2)C(=O)NCCN3CCCCC3C)S(=O)C4=CC=CC=C4C1=O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CCN1C2=C(C=CC(=C2)C(=O)NCCN3CCCCC3C)S(=O)C4=CC=CC=C4C1=O" }, { 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 { 889, 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 { 439192963, 10, -6 } } }, count { heavy-atom 31, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } }