PC-Compounds ::= { { id { id cid 46843860 }, 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 }, 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 11, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 22, 23, 23, 24, 25, 25, 26, 27, 27, 27, 28, 28, 28 }, aid2 { 6, 11, 13, 26, 10, 8, 9, 10, 18, 19, 43, 7, 13, 29, 10, 30, 31, 12, 32, 33, 11, 14, 15, 16, 17, 20, 23, 34, 24, 35, 21, 36, 22, 37, 21, 22, 27, 28, 38, 25, 39, 40, 41, 24, 42, 44, 26, 45, 52, 46, 47, 48, 49, 50, 51 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, double, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 1, top 7, bottom 13, below 29, 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, 48, 49, 50, 51, 52 }, conformers { { x { { 53021, 10, -4 }, { 27047, 10, -4 }, { 37037, 10, -4 }, { 53021, 10, -4 }, { 25925, 10, -4 }, { 43272, 10, -4 }, { 38933, 10, -4 }, { 55247, 10, -4 }, { 6084, 10, -3 }, { 43272, 10, -4 }, { 6084, 10, -3 }, { 47916, 10, -4 }, { 37037, 10, -4 }, { 69779, 10, -4 }, { 69779, 10, -4 }, { 3836, 10, -3 }, { 50141, 10, -4 }, { 33255, 10, -4 }, { 2815, 10, -3 }, { 39698, 10, -4 }, { 3103, 10, -3 }, { 42811, 10, -4 }, { 7884, 10, -3 }, { 7884, 10, -3 }, { 31352, 10, -4 }, { 23534, 10, -4 }, { 20819, 10, -4 }, { 37706, 10, -4 }, { 4532, 10, -3 }, { 34086, 10, -4 }, { 34086, 10, -4 }, { 6096, 10, -3 }, { 5861, 10, -3 }, { 69708, 10, -4 }, { 69708, 10, -4 }, { 36981, 10, -4 }, { 56066, 10, -4 }, { 22225, 10, -4 }, { 45502, 10, -4 }, { 25105, 10, -4 }, { 4419, 10, -3 }, { 84197, 10, -4 }, { 2, 10, 0 }, { 84197, 10, -4 }, { 31074, 10, -4 }, { 25036, 10, -4 }, { 16274, 10, -4 }, { 16602, 10, -4 }, { 39533, 10, -4 }, { 4363, 10, -3 }, { 35878, 10, -4 }, { 17557, 10, -4 } }, y { { -27618, 10, -4 }, { -32762, 10, -4 }, { 445, 10, -4 }, { -5148, 10, -4 }, { 31808, 10, -4 }, { -25392, 10, -4 }, { -16383, 10, -4 }, { 4601, 10, -4 }, { -11383, 10, -4 }, { -7373, 10, -4 }, { -21383, 10, -4 }, { 11403, 10, -4 }, { -33211, 10, -4 }, { -6036, 10, -4 }, { -26729, 10, -4 }, { 8456, 10, -4 }, { 21152, 10, -4 }, { 25007, 10, -4 }, { 41558, 10, -4 }, { -4285, 10, -3 }, { 15257, 10, -4 }, { 27954, 10, -4 }, { -11175, 10, -4 }, { -21591, 10, -4 }, { -48359, 10, -4 }, { -42124, 10, -4 }, { 48359, 10, -4 }, { 44505, 10, -4 }, { -31244, 10, -4 }, { -12517, 10, -4 }, { -20248, 10, -4 }, { 2193, 10, -4 }, { 981, 10, -3 }, { 163, 10, -4 }, { -32929, 10, -4 }, { 2411, 10, -4 }, { 2298, 10, -3 }, { 3973, 10, -3 }, { -45029, 10, -4 }, { 1343, 10, -3 }, { 33999, 10, -4 }, { -8054, 10, -4 }, { 29981, 10, -4 }, { -24712, 10, -4 }, { -54553, 10, -4 }, { 52904, 10, -4 }, { 52576, 10, -4 }, { 43814, 10, -4 }, { 38581, 10, -4 }, { 46333, 10, -4 }, { 5043, 10, -3 }, { -43774, 10, -4 } }, style { annotation { aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 6, 9, 9, 11, 12, 12, 13, 14, 15, 16, 17, 18, 18, 20, 23, 25 }, aid2 { 13, 26, 13, 11, 14, 15, 16, 17, 20, 23, 24, 21, 22, 21, 22, 25, 24, 26 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 521, 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 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 5 }, { 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 '00000371E07B30004000000000000000000000000001200000003060 0000058000000001D000001E04100000000C2CE5D806B2C583C004488802AD52D000820800252A 1008889D0E6CC80C2632E4B59B863928E4D611E8E987BFC8208E08000000000001001000000000 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 "2-(2-furyl)-5-[[4-(isopropylamino)phenyl]methyl]-2,3-dihyd ro-1,5-benzothiazepin-4-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 "2-(2-furanyl)-5-[[4-(propan-2-ylamino)phenyl]methyl]-2,3-d ihydro-1,5-benzothiazepin-4-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 "2-(furan-2-yl)-5-[[4-(propan-2-ylamino)phenyl]methyl]-2,3- dihydro-1,5-benzothiazepin-4-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 "2-(furan-2-yl)-5-[[4-(propan-2-ylamino)phenyl]methyl]-2,3- dihydro-1,5-benzothiazepin-4-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 "2-(furan-2-yl)-5-[[4-(propan-2-ylamino)phenyl]methyl]-2,3- dihydro-1,5-benzothiazepin-4-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 "2-(2-furyl)-5-[4-(isopropylamino)benzyl]-2,3-dihydro-1,5-b enzothiazepin-4-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/C23H24N2O2S/c1-16(2)24-18-11-9-17(10-12-18)15-25- 19-6-3-4-8-21(19)28-22(14-23(25)26)20-7-5-13-27-20/h3-13,16,22,24H,14-15H2,1-2 H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "DWDCVZPGGKXGKB-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 { 44, 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 "392.15584919" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C23H24N2O2S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "392.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C)NC1=CC=C(C=C1)CN2C(=O)CC(SC3=CC=CC=C32)C4=CC=CO4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C)NC1=CC=C(C=C1)CN2C(=O)CC(SC3=CC=CC=C32)C4=CC=CO4" }, { 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 { 708, 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 "392.15584919" } }, count { heavy-atom 28, 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 -1 } } }