PC-Compounds ::= { { id { id cid 68784912 }, 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, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70 }, element { s, f, 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, 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, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 19, 21, 22, 23, 23, 24, 24, 24, 25, 26, 26, 27, 27, 28, 28, 29, 30, 31, 31, 32, 32, 33, 34, 34, 35, 36, 36, 37, 37, 38 }, aid2 { 21, 22, 33, 15, 20, 8, 9, 12, 14, 15, 53, 17, 18, 20, 10, 39, 40, 11, 41, 42, 11, 43, 44, 45, 46, 13, 47, 48, 14, 49, 50, 51, 52, 16, 26, 27, 22, 28, 23, 54, 55, 20, 21, 56, 57, 25, 31, 33, 34, 25, 29, 30, 58, 29, 59, 30, 60, 32, 61, 62, 63, 35, 64, 35, 65, 36, 37, 66, 67, 38, 68, 38, 69, 70 }, order { single, 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, double, single, single, double, single, single, single, single, single, single, single, double, double, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single } }, stereo { planar { left 21, ltop 1, lbottom 19, right 25, rtop 24, rbottom 58, parity any, type planar } }, 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, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70 }, conformers { { x { { 46272, 10, -4 }, { 52948, 10, -4 }, { 5479, 10, -3 }, { 30288, 10, -4 }, { 33504, 10, -4 }, { 38667, 10, -4 }, { 46272, 10, -4 }, { 36164, 10, -4 }, { 23514, 10, -4 }, { 27818, 10, -4 }, { 2, 10, 0 }, { 39739, 10, -4 }, { 36085, 10, -4 }, { 4232, 10, -3 }, { 44902, 10, -4 }, { 41248, 10, -4 }, { 5409, 10, -3 }, { 48497, 10, -4 }, { 32184, 10, -4 }, { 36523, 10, -4 }, { 36523, 10, -4 }, { 5409, 10, -3 }, { 41167, 10, -4 }, { 33941, 10, -4 }, { 30288, 10, -4 }, { 47483, 10, -4 }, { 3136, 10, -3 }, { 6303, 10, -3 }, { 4383, 10, -3 }, { 27706, 10, -4 }, { 6303, 10, -3 }, { 7209, 10, -3 }, { 43392, 10, -4 }, { 31611, 10, -4 }, { 7209, 10, -3 }, { 36062, 10, -4 }, { 2428, 10, -3 }, { 26506, 10, -4 }, { 3902, 10, -3 }, { 41936, 10, -4 }, { 24438, 10, -4 }, { 17513, 10, -4 }, { 23467, 10, -4 }, { 31756, 10, -4 }, { 14455, 10, -4 }, { 16662, 10, -4 }, { 43841, 10, -4 }, { 45029, 10, -4 }, { 31983, 10, -4 }, { 30795, 10, -4 }, { 46422, 10, -4 }, { 4761, 10, -3 }, { 32536, 10, -4 }, { 5421, 10, -3 }, { 51861, 10, -4 }, { 27337, 10, -4 }, { 27337, 10, -4 }, { 24157, 10, -4 }, { 53614, 10, -4 }, { 27494, 10, -4 }, { 62958, 10, -4 }, { 47695, 10, -4 }, { 21576, 10, -4 }, { 62958, 10, -4 }, { 77448, 10, -4 }, { 30231, 10, -4 }, { 77448, 10, -4 }, { 37441, 10, -4 }, { 18356, 10, -4 }, { 21961, 10, -4 } }, y { { 22239, 10, -4 }, { 73956, 10, -4 }, { -2208, 10, -3 }, { 50302, 10, -4 }, { -62662, 10, -4 }, { -28408, 10, -4 }, { 44708, 10, -4 }, { -72302, 10, -4 }, { -62213, 10, -4 }, { -7781, 10, -3 }, { -71576, 10, -4 }, { -54844, 10, -4 }, { -45535, 10, -4 }, { -37716, 10, -4 }, { -20589, 10, -4 }, { -11281, 10, -4 }, { 38474, 10, -4 }, { 54458, 10, -4 }, { 33474, 10, -4 }, { 42483, 10, -4 }, { 24464, 10, -4 }, { 28474, 10, -4 }, { 61259, 10, -4 }, { 7337, 10, -4 }, { 16646, 10, -4 }, { -3462, 10, -4 }, { -979, 10, -3 }, { 4382, 10, -3 }, { 5846, 10, -4 }, { -482, 10, -4 }, { 23127, 10, -4 }, { 38682, 10, -4 }, { 71009, 10, -4 }, { 58312, 10, -4 }, { 28265, 10, -4 }, { 7781, 10, -3 }, { 65114, 10, -4 }, { 74863, 10, -4 }, { -77804, 10, -4 }, { -70036, 10, -4 }, { -56082, 10, -4 }, { -60653, 10, -4 }, { -82227, 10, -4 }, { -82599, 10, -4 }, { -68802, 10, -4 }, { -768, 10, -2 }, { -59492, 10, -4 }, { -51611, 10, -4 }, { -40886, 10, -4 }, { -48768, 10, -4 }, { -42365, 10, -4 }, { -34484, 10, -4 }, { -27484, 10, -4 }, { 52049, 10, -4 }, { 59666, 10, -4 }, { 37339, 10, -4 }, { 29608, 10, -4 }, { 1757, 10, -3 }, { -4386, 10, -4 }, { -14638, 10, -4 }, { 5002, 10, -3 }, { 10694, 10, -4 }, { 443, 10, -4 }, { 16927, 10, -4 }, { 41802, 10, -4 }, { 52267, 10, -4 }, { 25145, 10, -4 }, { 83855, 10, -4 }, { 63286, 10, -4 }, { 7908, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, crossed, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 16, 16, 17, 17, 21, 22, 23, 23, 24, 24, 26, 27, 28, 31, 32, 33, 34, 36, 37 }, aid2 { 26, 27, 22, 28, 25, 31, 33, 34, 29, 30, 29, 30, 32, 35, 35, 36, 37, 38, 38 } } } } } }, 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 { 824, 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 5 }, { 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 8 }, { 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 '00000371F07B31004000000000000000000000000001600000003060 C0000580000000015000001F04100000000C08C1D80C30C183C00008880225525000820000250A 1008889D0864C8082032E0D591842108609600E8C9871888008E40000000000001008000000000 000200000000000000'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 "4-[[5-[(2-fluorophenyl)methyl]-4-oxo-1,5-benzothiazepin-2- ylidene]methyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide" }, { 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 "4-[[5-[(2-fluorophenyl)methyl]-4-oxo-1,5-benzothiazepin-2- ylidene]methyl]-N-[3-(1-pyrrolidinyl)propyl]benzamide" }, { 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 "4-[[5-[(2-fluorophenyl)methyl]-4-oxo-1,5-benzothiazepin-2- ylidene]methyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide" }, { 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 "4-[[5-[(2-fluorophenyl)methyl]-4-oxo-1,5-benzothiazepin-2- ylidene]methyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide" }, { 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 "4-[[5-[(2-fluorophenyl)methyl]-4-oxidanylidene-1,5-benzoth iazepin-2-ylidene]methyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide" }, { 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 "4-[[5-(2-fluorobenzyl)-4-keto-1,5-benzothiazepin-2-ylidene ]methyl]-N-(3-pyrrolidinopropyl)benzamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C31H32FN3O2S/c32-27-9-2-1-8-25(27)22-35-28-10-3-4 -11-29(28)38-26(21-30(35)36)20-23-12-14-24(15-13-23)31(37)33-16-7-19-34-17-5-6 -18-34/h1-4,8-15,20H,5-7,16-19,21-22H2,(H,33,37)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "WGFCGKBPVWXKOX-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 { 52, 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 "529.21992661" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C31H32FN3O2S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "529.7" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CCN(C1)CCCNC(=O)C2=CC=C(C=C2)C=C3CC(=O)N(C4=CC=CC=C4S3)C C5=CC=CC=C5F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CCN(C1)CCCNC(=O)C2=CC=C(C=C2)C=C3CC(=O)N(C4=CC=CC=C4S3)C C5=CC=CC=C5F" }, { 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 { 78, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "529.21992661" } }, count { heavy-atom 38, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers -1 } } }