PC-Compound ::= { id { id cid 56639546 }, 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 }, element { s, 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, 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, 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, 14, 14, 15, 15, 16, 16, 17, 18, 19, 20, 20, 20, 21, 23, 23, 24, 24, 25, 25, 26 }, aid2 { 18, 21, 13, 22, 9, 10, 11, 7, 13, 36, 17, 22, 43, 8, 9, 27, 10, 28, 29, 30, 31, 32, 33, 12, 34, 35, 37, 38, 39, 14, 15, 16, 17, 40, 19, 41, 18, 19, 42, 21, 22, 23, 24, 25, 44, 26, 45, 26, 46, 47 }, order { 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, double, single, single, single, double, single, double, single, single, single, single, double, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 7, above 5, top 8, bottom 9, below 27, 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 }, conformers { { x { { 108435, 10, -4 }, { 67874, 10, -4 }, { 117775, 10, -4 }, { 36981, 10, -4 }, { 62705, 10, -4 }, { 103436, 10, -4 }, { 5316, 10, -3 }, { 49965, 10, -4 }, { 45136, 10, -4 }, { 39965, 10, -4 }, { 27505, 10, -4 }, { 2, 10, 0 }, { 70061, 10, -4 }, { 79606, 10, -4 }, { 87296, 10, -4 }, { 81923, 10, -4 }, { 97201, 10, -4 }, { 99426, 10, -4 }, { 919, 10, -2 }, { 11967, 10, -3 }, { 117445, 10, -4 }, { 113436, 10, -4 }, { 129576, 10, -4 }, { 124971, 10, -4 }, { 137266, 10, -4 }, { 134948, 10, -4 }, { 54198, 10, -4 }, { 56015, 10, -4 }, { 49248, 10, -4 }, { 41039, 10, -4 }, { 49335, 10, -4 }, { 40545, 10, -4 }, { 33887, 10, -4 }, { 22662, 10, -4 }, { 30476, 10, -4 }, { 64061, 10, -4 }, { 24097, 10, -4 }, { 15347, 10, -4 }, { 15903, 10, -4 }, { 85986, 10, -4 }, { 77395, 10, -4 }, { 9335, 10, -3 }, { 100746, 10, -4 }, { 130885, 10, -4 }, { 123521, 10, -4 }, { 143183, 10, -4 }, { 139476, 10, -4 } }, y { { -14026, 10, -4 }, { 9002, 10, -4 }, { 1689, 10, -3 }, { -4725, 10, -4 }, { -753, 10, -3 }, { 788, 10, -3 }, { -4545, 10, -4 }, { 4931, 10, -4 }, { -10512, 10, -4 }, { 482, 10, -3 }, { -792, 10, -3 }, { -1312, 10, -4 }, { -756, 10, -4 }, { -3741, 10, -4 }, { 3285, 10, -4 }, { -13896, 10, -4 }, { 62, 10, -4 }, { -9688, 10, -4 }, { -16889, 10, -4 }, { 62, 10, -4 }, { -9688, 10, -4 }, { 788, 10, -3 }, { 3285, 10, -4 }, { -1689, 10, -3 }, { -3741, 10, -4 }, { -13896, 10, -4 }, { -10658, 10, -4 }, { 6287, 10, -4 }, { 11089, 10, -4 }, { -15166, 10, -4 }, { -15074, 10, -4 }, { 10992, 10, -4 }, { 6041, 10, -4 }, { -11791, 10, -4 }, { -13362, 10, -4 }, { -13579, 10, -4 }, { 3341, 10, -4 }, { 2785, 10, -4 }, { -5965, 10, -4 }, { 9345, 10, -4 }, { -1813, 10, -3 }, { -22918, 10, -4 }, { 13466, 10, -4 }, { 9345, 10, -4 }, { -22918, 10, -4 }, { -1891, 10, -4 }, { -18131, 10, -4 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 14, 14, 15, 16, 17, 18, 20, 20, 21, 23, 24, 25 }, aid2 { 5, 15, 16, 17, 19, 18, 19, 21, 23, 24, 25, 26, 26 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.02.08" }, 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 { 543, 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 2 }, { 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 3 }, { 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 '00000371E07B3000400000000000000000000000000160000000306000 000580000000014000001E04100000000C28C1D80432C183C00008880225525000820000250A10 08889D0864C8086032E0D591942108609600E8C9871C88008E1000004000040100200000800008 0200000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "N-(1-ethylpyrrolidin-3-yl)-6-oxo-5H-benzo[b][1,4]benzothiaze pine-3-carboxamide" }, { 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 "N-(1-ethyl-3-pyrrolidinyl)-6-oxo-5H-benzo[b][1,4]benzothiaze pine-3-carboxamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "N-(1-ethylpyrrolidin-3-yl)-6-oxo-5H-benzo[b][1,4]benzothiaze pine-3-carboxamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "N-(1-ethylpyrrolidin-3-yl)-6-oxidanylidene-5H-benzo[b][1,4]b enzothiazepine-3-carboxamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "N-(1-ethylpyrrolidin-3-yl)-6-keto-5H-benzo[b][1,4]benzothiaz epine-3-carboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "InChI=1S/C20H21N3O2S/c1-2-23-10-9-14(12-23)21-19(24)13-7-8-1 8-16(11-13)22-20(25)15-5-3-4-6-17(15)26-18/h3-8,11,14H,2,9-10,12H2,1H3,(H,21,2 4)(H,22,25)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "LPECGKQKUJFUTQ-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.11.26" }, value fval { 28, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 367135448, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "C20H21N3O2S" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 36746464, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "CCN1CCC(C1)NC(=O)C2=CC3=C(C=C2)SC4=CC=CC=C4C(=O)N3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "CCN1CCC(C1)NC(=O)C2=CC3=C(C=C2)SC4=CC=CC=C4C(=O)N3" }, { 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 { 867, 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 { 367135448, 10, -6 } } }, count { heavy-atom 26, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } }