PC-Compounds ::= { { id { id cid 23790271 }, 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 }, element { s, o, o, 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, 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, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 15, 15, 16, 16, 17, 18, 18, 19, 20, 21, 21, 21, 22, 23, 23, 23, 25, 25, 26, 26, 27, 27, 27, 28, 28, 29 }, aid2 { 19, 22, 14, 23, 13, 14, 24, 9, 10, 13, 11, 12, 14, 17, 24, 41, 11, 30, 31, 12, 32, 33, 34, 35, 36, 37, 15, 16, 18, 17, 38, 19, 20, 39, 20, 40, 22, 24, 25, 26, 27, 42, 43, 28, 44, 29, 45, 46, 47, 48, 29, 49, 50 }, order { single, single, single, single, double, double, double, 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, single, single, 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, 43, 44, 45, 46, 47, 48, 49, 50 }, conformers { { x { { 114246, 10, -4 }, { 36901, 10, -4 }, { 73685, 10, -4 }, { 48633, 10, -4 }, { 123585, 10, -4 }, { 68516, 10, -4 }, { 53802, 10, -4 }, { 109247, 10, -4 }, { 70703, 10, -4 }, { 58971, 10, -4 }, { 63346, 10, -4 }, { 51614, 10, -4 }, { 75872, 10, -4 }, { 46445, 10, -4 }, { 85416, 10, -4 }, { 93107, 10, -4 }, { 103012, 10, -4 }, { 87734, 10, -4 }, { 105237, 10, -4 }, { 97711, 10, -4 }, { 125481, 10, -4 }, { 123256, 10, -4 }, { 29544, 10, -4 }, { 119247, 10, -4 }, { 135386, 10, -4 }, { 130782, 10, -4 }, { 2, 10, 0 }, { 143076, 10, -4 }, { 140759, 10, -4 }, { 74047, 10, -4 }, { 76425, 10, -4 }, { 61821, 10, -4 }, { 54044, 10, -4 }, { 60496, 10, -4 }, { 68274, 10, -4 }, { 48271, 10, -4 }, { 45892, 10, -4 }, { 91797, 10, -4 }, { 83206, 10, -4 }, { 9916, 10, -3 }, { 106557, 10, -4 }, { 26694, 10, -4 }, { 34472, 10, -4 }, { 136696, 10, -4 }, { 129332, 10, -4 }, { 2185, 10, -3 }, { 14083, 10, -4 }, { 1815, 10, -3 }, { 148994, 10, -4 }, { 145287, 10, -4 } }, y { { -3668, 10, -4 }, { -14506, 10, -4 }, { 19361, 10, -4 }, { -27248, 10, -4 }, { 27248, 10, -4 }, { 2829, 10, -4 }, { -10717, 10, -4 }, { 18239, 10, -4 }, { -6928, 10, -4 }, { 5814, 10, -4 }, { -13702, 10, -4 }, { -96, 10, -3 }, { 9603, 10, -4 }, { -17491, 10, -4 }, { 6618, 10, -4 }, { 13644, 10, -4 }, { 10421, 10, -4 }, { -3537, 10, -4 }, { 671, 10, -4 }, { -653, 10, -3 }, { 1042, 10, -3 }, { 671, 10, -4 }, { -2128, 10, -3 }, { 18239, 10, -4 }, { 13644, 10, -4 }, { -6531, 10, -4 }, { -18295, 10, -4 }, { 6618, 10, -4 }, { -3537, 10, -4 }, { -1215, 10, -3 }, { -4542, 10, -4 }, { 1132, 10, -3 }, { 9576, 10, -4 }, { -19208, 10, -4 }, { -17464, 10, -4 }, { 4262, 10, -4 }, { -3346, 10, -4 }, { 19704, 10, -4 }, { -7771, 10, -4 }, { -12559, 10, -4 }, { 23825, 10, -4 }, { -26786, 10, -4 }, { -25042, 10, -4 }, { 19704, 10, -4 }, { -12559, 10, -4 }, { -12378, 10, -4 }, { -16445, 10, -4 }, { -24213, 10, -4 }, { 8468, 10, -4 }, { -7772, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 15, 15, 16, 17, 18, 19, 21, 21, 22, 25, 26, 28 }, aid2 { 16, 18, 17, 19, 20, 20, 22, 25, 26, 28, 29, 29 } } } } } }, 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 { 637, 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 3 }, { 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 '00000371E07B38004000000000000000000000000000000000003C60 80000580000000014000001E04100000000C08E1D80632C983C00408880225525800820000250A 1008881D0864C8086032E095919C2108609600E8C9871C88008E10000040000401002000008000 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 "ethyl 4-(6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)piperazine-1-carboxylate" }, { 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-[oxo-(6-oxo-5H-benzo[b][1,4]benzothiazepin-3-yl)methyl]- 1-piperazinecarboxylic acid ethyl ester" }, { 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 "ethyl 4-(6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)piperazine-1-carbo xylate" }, { 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 "ethyl 4-(6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)piperazine-1-carboxylate" }, { 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 "ethyl 4-[(6-oxidanylidene-5H-benzo[b][1,4]benzothiazepin-3-yl)carbonyl]piperazine-1 -carboxylate" }, { 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-(6-keto-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)piper azine-1-carboxylic acid ethyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C21H21N3O4S/c1-2-28-21(27)24-11-9-23(10-12-24)20( 26)14-7-8-18-16(13-14)22-19(25)15-5-3-4-6-17(15)29-18/h3-8,13H,2,9-12H2,1H3,(H ,22,25)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "RNIOOKTXSSZMMR-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 { 24, 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 "411.12527733" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C21H21N3O4S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "411.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCOC(=O)N1CCN(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 "CCOC(=O)N1CCN(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 { 104, 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 "411.12527733" } }, count { heavy-atom 29, 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 } } }