PC-Compounds ::= { { id { id cid 16018639 }, 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, c, c, 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, 7, 7, 7, 8, 8, 8, 9, 9, 10, 11, 11, 13, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 23, 23, 24, 24, 25, 25, 25, 26, 27, 28, 28, 28 }, aid2 { 12, 13, 10, 14, 7, 9, 10, 14, 18, 36, 12, 22, 8, 29, 30, 14, 31, 32, 12, 15, 11, 13, 16, 17, 19, 33, 20, 34, 21, 35, 23, 24, 22, 37, 21, 38, 39, 40, 26, 41, 27, 42, 26, 27, 28, 43, 44, 45, 46, 47 }, order { single, single, double, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, double, double, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, 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 { { 4883, 10, -3 }, { 58169, 10, -4 }, { 30814, 10, -4 }, { 4383, 10, -3 }, { 46419, 10, -4 }, { 32295, 10, -4 }, { 39491, 10, -4 }, { 45125, 10, -4 }, { 37595, 10, -4 }, { 5383, 10, -3 }, { 60065, 10, -4 }, { 3982, 10, -3 }, { 5784, 10, -3 }, { 40786, 10, -4 }, { 2769, 10, -3 }, { 6997, 10, -3 }, { 65365, 10, -4 }, { 4208, 10, -3 }, { 2, 10, 0 }, { 7766, 10, -3 }, { 75342, 10, -4 }, { 22318, 10, -4 }, { 47714, 10, -4 }, { 32108, 10, -4 }, { 33403, 10, -4 }, { 43375, 10, -4 }, { 27769, 10, -4 }, { 29064, 10, -4 }, { 35053, 10, -4 }, { 34457, 10, -4 }, { 49563, 10, -4 }, { 50159, 10, -4 }, { 2638, 10, -3 }, { 7128, 10, -3 }, { 63916, 10, -4 }, { 52602, 10, -4 }, { 14083, 10, -4 }, { 83578, 10, -4 }, { 79871, 10, -4 }, { 17789, 10, -4 }, { 53896, 10, -4 }, { 28616, 10, -4 }, { 46867, 10, -4 }, { 21587, 10, -4 }, { 3465, 10, -3 }, { 26374, 10, -4 }, { 23478, 10, -4 } }, y { { -44813, 10, -4 }, { -13897, 10, -4 }, { 4122, 10, -4 }, { -22907, 10, -4 }, { 11637, 10, -4 }, { -47676, 10, -4 }, { -13897, 10, -4 }, { -5635, 10, -4 }, { -30725, 10, -4 }, { -22907, 10, -4 }, { -30725, 10, -4 }, { -40474, 10, -4 }, { -40474, 10, -4 }, { 3375, 10, -4 }, { -27502, 10, -4 }, { -27502, 10, -4 }, { -47676, 10, -4 }, { 20647, 10, -4 }, { -34527, 10, -4 }, { -34528, 10, -4 }, { -44683, 10, -4 }, { -44682, 10, -4 }, { 2891, 10, -3 }, { 21394, 10, -4 }, { 38667, 10, -4 }, { 37919, 10, -4 }, { 30404, 10, -4 }, { 47676, 10, -4 }, { -9568, 10, -4 }, { -17516, 10, -4 }, { -9964, 10, -4 }, { -2016, 10, -4 }, { -21441, 10, -4 }, { -21442, 10, -4 }, { -53704, 10, -4 }, { 11174, 10, -4 }, { -32677, 10, -4 }, { -32678, 10, -4 }, { -48918, 10, -4 }, { -48917, 10, -4 }, { 28446, 10, -4 }, { 16272, 10, -4 }, { 43042, 10, -4 }, { 30868, 10, -4 }, { 50366, 10, -4 }, { 53262, 10, -4 }, { 44986, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 9, 9, 11, 11, 13, 15, 16, 17, 18, 18, 19, 20, 23, 24, 25, 25 }, aid2 { 12, 22, 12, 15, 13, 16, 17, 19, 20, 21, 23, 24, 22, 21, 26, 27, 26, 27 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 564, 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 "2021.10.14" }, value ival 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 "2021.10.14" }, value ival 4 }, { 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 "2021.10.14" }, value binary '00000371E07B30004000000000000000000000000000000000003C60 8000058000000001D000001E04100000000C08C1DA043EC193C81008A8023577540082D020751A 3008D83D3874D80860FAE0D591942108609600E8C9871888008E08000000000400001000000000 080000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "3-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)-N-(p-tolyl) propanamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-(4-methylphenyl)-3-(6-oxo-5-pyrido[2,3-b][1,4]benzothiaz epinyl)propanamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-(4-methylphenyl)-3-(6-oxopyrido[2,3-b][1,4]benzot hiazepin-5-yl)propanamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-(4-methylphenyl)-3-(6-oxopyrido[2,3-b][1,4]benzothiazepi n-5-yl)propanamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-(4-methylphenyl)-3-(6-oxidanylidenepyrido[2,3-b][1,4]ben zothiazepin-5-yl)propanamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "3-(6-ketopyrido[2,3-b][1,4]benzothiazepin-5-yl)-N-(p-tolyl )propionamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C22H19N3O2S/c1-15-8-10-16(11-9-15)24-20(26)12-14- 25-18-6-4-13-23-21(18)28-19-7-3-2-5-17(19)22(25)27/h2-11,13H,12,14H2,1H3,(H,24 ,26)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "CJQLSIOWCWLOKW-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 35, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "389.11979803" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C22H19N3O2S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "389.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=CC=C(C=C1)NC(=O)CCN2C3=C(N=CC=C3)SC4=CC=CC=C4C2=O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=CC=C(C=C1)NC(=O)CCN2C3=C(N=CC=C3)SC4=CC=CC=C4C2=O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 876, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "389.11979803" } }, count { heavy-atom 28, 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 } } }