PC-Compounds ::= { { id { id cid 67242432 }, 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, f, o, o, 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, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 11, 11, 12, 12, 13, 14, 14, 15, 16, 16, 16, 16, 17, 17, 19, 19, 19, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25 }, aid2 { 9, 10, 26, 13, 18, 7, 8, 13, 17, 18, 40, 10, 11, 9, 27, 28, 29, 30, 14, 12, 31, 15, 18, 20, 15, 32, 33, 17, 19, 34, 35, 36, 37, 21, 38, 39, 22, 23, 41, 42, 43, 24, 44, 25, 45, 26, 46, 26, 47 }, order { single, single, single, double, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, 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, 46, 47 }, conformers { { x { { 98222, 10, -4 }, { 132513, 10, -4 }, { 89388, 10, -4 }, { 63301, 10, -4 }, { 98222, 10, -4 }, { 54641, 10, -4 }, { 89282, 10, -4 }, { 107282, 10, -4 }, { 107282, 10, -4 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 98106, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 2866, 10, -3 }, { 106708, 10, -4 }, { 2, 10, 0 }, { 115425, 10, -4 }, { 106592, 10, -4 }, { 124027, 10, -4 }, { 115194, 10, -4 }, { 123911, 10, -4 }, { 109373, 10, -4 }, { 113391, 10, -4 }, { 113391, 10, -4 }, { 109373, 10, -4 }, { 80622, 10, -4 }, { 80622, 10, -4 }, { 66592, 10, -4 }, { 41306, 10, -4 }, { 33335, 10, -4 }, { 41996, 10, -4 }, { 49966, 10, -4 }, { 24675, 10, -4 }, { 32646, 10, -4 }, { 54641, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 115497, 10, -4 }, { 101187, 10, -4 }, { 129432, 10, -4 }, { 115122, 10, -4 } }, y { { 25546, 10, -4 }, { -25546, 10, -4 }, { -10046, 10, -4 }, { -4801, 10, -4 }, { 4853, 10, -4 }, { 10199, 10, -4 }, { 10199, 10, -4 }, { 9991, 10, -4 }, { 20407, 10, -4 }, { 20199, 10, -4 }, { 5199, 10, -4 }, { 10199, 10, -4 }, { -5147, 10, -4 }, { 25199, 10, -4 }, { 20199, 10, -4 }, { 10199, 10, -4 }, { 5199, 10, -4 }, { 5199, 10, -4 }, { 5199, 10, -4 }, { -10246, 10, -4 }, { 10199, 10, -4 }, { -5347, 10, -4 }, { -20246, 10, -4 }, { -10447, 10, -4 }, { -25346, 10, -4 }, { -20446, 10, -4 }, { 4154, 10, -4 }, { 11052, 10, -4 }, { 19346, 10, -4 }, { 26244, 10, -4 }, { -1001, 10, -4 }, { 31399, 10, -4 }, { 23299, 10, -4 }, { 14949, 10, -4 }, { 14949, 10, -4 }, { 45, 10, -3 }, { 45, 10, -3 }, { 45, 10, -3 }, { 45, 10, -3 }, { 16399, 10, -4 }, { 15569, 10, -4 }, { 13299, 10, -4 }, { 483, 10, -3 }, { 853, 10, -4 }, { -23284, 10, -4 }, { -7409, 10, -4 }, { -31545, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 10, 11, 12, 14, 20, 20, 22, 23, 24, 25 }, aid2 { 10, 11, 14, 12, 15, 15, 22, 23, 24, 25, 26, 26 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 496, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 5 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371E07B31004000000000000000000000000000000000003C60 80000000000000B14000001F04100000000C08C5D80CB2C183C00008880225525000820000250A 1008889D0864C8082032E09591842108609600E8C9871C88008E10000040000001002000008000 000200000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-butyl-4-(4-fluorobenzoyl)-2,3-dihydro-1,4-benzothiazine- 6-carboxamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-butyl-4-[(4-fluorophenyl)-oxomethyl]-2,3-dihydro-1,4-ben zothiazine-6-carboxamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-butyl-4-(4-fluorobenzoyl)-2,3-dihydro-1,4-benzoth iazine-6-carboxamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-butyl-4-(4-fluorobenzoyl)-2,3-dihydro-1,4-benzothiazine- 6-carboxamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-butyl-4-(4-fluorophenyl)carbonyl-2,3-dihydro-1,4-benzoth iazine-6-carboxamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-butyl-4-(4-fluorobenzoyl)-2,3-dihydro-1,4-benzothiazine- 6-carboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C20H21FN2O2S/c1-2-3-10-22-19(24)15-6-9-18-17(13-1 5)23(11-12-26-18)20(25)14-4-7-16(21)8-5-14/h4-9,13H,2-3,10-12H2,1H3,(H,22,24)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "HITPOMMVTVLUHZ-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 39, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "372.13077725" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C20H21FN2O2S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "372.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCNC(=O)C1=CC2=C(C=C1)SCCN2C(=O)C3=CC=C(C=C3)F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCNC(=O)C1=CC2=C(C=C1)SCCN2C(=O)C3=CC=C(C=C3)F" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 747, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "372.13077725" } }, count { heavy-atom 26, 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 } } }