PC-Compounds ::= { { id { id cid 4289208 }, 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 }, element { s, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13, 13, 14, 15, 15, 16, 17, 18, 18, 18, 19, 21, 21, 22, 22, 23, 23, 24 }, aid2 { 16, 19, 11, 20, 9, 10, 11, 14, 20, 38, 7, 8, 25, 26, 9, 27, 28, 10, 29, 30, 31, 32, 33, 34, 12, 13, 15, 14, 35, 16, 17, 36, 17, 37, 19, 20, 21, 22, 23, 39, 24, 40, 24, 41, 42 }, 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, double, single, single, single, double, double, single, single, single, single, single, double, double, 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, 42 }, conformers { { x { { 82632, 10, -4 }, { 4207, 10, -3 }, { 91971, 10, -4 }, { 36901, 10, -4 }, { 77632, 10, -4 }, { 22188, 10, -4 }, { 2, 10, 0 }, { 31732, 10, -4 }, { 27357, 10, -4 }, { 39088, 10, -4 }, { 44258, 10, -4 }, { 53802, 10, -4 }, { 61492, 10, -4 }, { 71397, 10, -4 }, { 5612, 10, -3 }, { 73622, 10, -4 }, { 66097, 10, -4 }, { 93867, 10, -4 }, { 91642, 10, -4 }, { 87632, 10, -4 }, { 103772, 10, -4 }, { 99167, 10, -4 }, { 111462, 10, -4 }, { 109144, 10, -4 }, { 15994, 10, -4 }, { 21393, 10, -4 }, { 16656, 10, -4 }, { 14278, 10, -4 }, { 28882, 10, -4 }, { 3666, 10, -3 }, { 30206, 10, -4 }, { 22429, 10, -4 }, { 42432, 10, -4 }, { 44811, 10, -4 }, { 60182, 10, -4 }, { 51591, 10, -4 }, { 67546, 10, -4 }, { 74942, 10, -4 }, { 105082, 10, -4 }, { 97718, 10, -4 }, { 117379, 10, -4 }, { 113673, 10, -4 } }, y { { -10441, 10, -4 }, { 12587, 10, -4 }, { 20475, 10, -4 }, { -3944, 10, -4 }, { 11466, 10, -4 }, { -17491, 10, -4 }, { -7733, 10, -4 }, { -20475, 10, -4 }, { -96, 10, -3 }, { -13702, 10, -4 }, { 2829, 10, -4 }, { -155, 10, -4 }, { 6871, 10, -4 }, { 3647, 10, -4 }, { -1031, 10, -3 }, { -6102, 10, -4 }, { -13304, 10, -4 }, { 3647, 10, -4 }, { -6102, 10, -4 }, { 11466, 10, -4 }, { 687, 10, -3 }, { -13304, 10, -4 }, { -155, 10, -4 }, { -10311, 10, -4 }, { -17776, 10, -4 }, { -2364, 10, -3 }, { -2512, 10, -4 }, { -10119, 10, -4 }, { -25981, 10, -4 }, { -24238, 10, -4 }, { 4547, 10, -4 }, { 2803, 10, -4 }, { -18923, 10, -4 }, { -11316, 10, -4 }, { 12931, 10, -4 }, { -14545, 10, -4 }, { -19332, 10, -4 }, { 17052, 10, -4 }, { 1293, 10, -3 }, { -19332, 10, -4 }, { 1695, 10, -4 }, { -14545, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 12, 12, 13, 14, 15, 16, 18, 18, 19, 21, 22, 23 }, aid2 { 13, 15, 14, 16, 17, 17, 19, 21, 22, 23, 24, 24 } } } } } }, 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 "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 492, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 3 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 1 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value binary '00000371E07B30004000000000000000000000000000000000003C60 80000580000000014000001E04100000000C08C1D80430C183C00008880225525000820000250A 1008881D0864C8082032E09591842108609600E8C9871C88008E10000040000401002000008000 080200000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "3-(piperidine-1-carbonyl)-5H-benzo[b][1,4]benzothiazepin-6 -one" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "3-[oxo(1-piperidinyl)methyl]-5H-benzo[b][1,4]benzothiazepi n-6-one" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "3-(piperidine-1-carbonyl)-5H-benzo[b][1,4]benzothia zepin-6-one" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "3-(piperidine-1-carbonyl)-5H-benzo[b][1,4]benzothiazepin-6 -one" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "3-piperidin-1-ylcarbonyl-5H-benzo[b][1,4]benzothiazepin-6- one" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "3-(piperidine-1-carbonyl)-5H-benzo[b][1,4]benzothiazepin-6 -one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C19H18N2O2S/c22-18-14-6-2-3-7-16(14)24-17-9-8-13( 12-15(17)20-18)19(23)21-10-4-1-5-11-21/h2-3,6-9,12H,1,4-5,10-11H2,(H,20,22)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "WMMWDSNVGKRYLS-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 32, 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 "338.10889899" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C19H18N2O2S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "338.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CCN(CC1)C(=O)C2=CC3=C(C=C2)SC4=CC=CC=C4C(=O)N3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CCN(CC1)C(=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 "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 "338.10889899" } }, count { heavy-atom 24, 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 } } }