PC-Compounds ::= { { id { id cid 15992136 }, 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 }, element { s, 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, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 18, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 24, 25, 26, 26, 27, 29, 30, 30, 31, 32, 32, 33, 33, 34, 34, 35 }, aid2 { 25, 31, 17, 28, 29, 10, 11, 17, 22, 24, 29, 21, 28, 61, 9, 10, 36, 37, 11, 38, 39, 40, 41, 42, 43, 13, 14, 44, 45, 15, 46, 47, 18, 19, 16, 48, 49, 19, 50, 51, 20, 21, 52, 53, 54, 23, 26, 55, 56, 23, 25, 57, 28, 58, 59, 27, 27, 60, 62, 30, 31, 32, 33, 34, 63, 35, 64, 35, 65, 66 }, order { 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, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, double, 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, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66 }, conformers { { x { { 80439, 10, -4 }, { 39877, 10, -4 }, { 86705, 10, -4 }, { 89778, 10, -4 }, { 34708, 10, -4 }, { 75439, 10, -4 }, { 72394, 10, -4 }, { 2, 10, 0 }, { 26773, 10, -4 }, { 24904, 10, -4 }, { 35863, 10, -4 }, { 89294, 10, -4 }, { 94927, 10, -4 }, { 79322, 10, -4 }, { 90589, 10, -4 }, { 80617, 10, -4 }, { 42064, 10, -4 }, { 73689, 10, -4 }, { 74983, 10, -4 }, { 51608, 10, -4 }, { 78028, 10, -4 }, { 69204, 10, -4 }, { 59299, 10, -4 }, { 711, 10, -2 }, { 71429, 10, -4 }, { 53926, 10, -4 }, { 63903, 10, -4 }, { 76733, 10, -4 }, { 85439, 10, -4 }, { 91674, 10, -4 }, { 89448, 10, -4 }, { 101579, 10, -4 }, { 96974, 10, -4 }, { 109269, 10, -4 }, { 106951, 10, -4 }, { 14944, 10, -4 }, { 15903, 10, -4 }, { 21798, 10, -4 }, { 29933, 10, -4 }, { 26754, 10, -4 }, { 19212, 10, -4 }, { 37844, 10, -4 }, { 41913, 10, -4 }, { 87764, 10, -4 }, { 94946, 10, -4 }, { 99366, 10, -4 }, { 99961, 10, -4 }, { 96557, 10, -4 }, { 89971, 10, -4 }, { 82146, 10, -4 }, { 74965, 10, -4 }, { 6925, 10, -3 }, { 68655, 10, -4 }, { 68801, 10, -4 }, { 82466, 10, -4 }, { 83062, 10, -4 }, { 57989, 10, -4 }, { 66662, 10, -4 }, { 66066, 10, -4 }, { 49398, 10, -4 }, { 66212, 10, -4 }, { 65353, 10, -4 }, { 102888, 10, -4 }, { 95524, 10, -4 }, { 115186, 10, -4 }, { 111479, 10, -4 } }, y { { -41695, 10, -4 }, { -18667, 10, -4 }, { -3264, 10, -4 }, { -10779, 10, -4 }, { -35198, 10, -4 }, { -19789, 10, -4 }, { 6493, 10, -4 }, { -41943, 10, -4 }, { -493, 10, -2 }, { -33228, 10, -4 }, { -45131, 10, -4 }, { 3128, 10, -3 }, { 39543, 10, -4 }, { 32028, 10, -4 }, { 48552, 10, -4 }, { 493, 10, -2 }, { -28425, 10, -4 }, { 23765, 10, -4 }, { 41037, 10, -4 }, { -31409, 10, -4 }, { 14756, 10, -4 }, { -27607, 10, -4 }, { -24383, 10, -4 }, { -10779, 10, -4 }, { -37356, 10, -4 }, { -41564, 10, -4 }, { -44558, 10, -4 }, { -2517, 10, -4 }, { -19789, 10, -4 }, { -27607, 10, -4 }, { -37356, 10, -4 }, { -24384, 10, -4 }, { -44558, 10, -4 }, { -3141, 10, -3 }, { -41565, 10, -4 }, { -38354, 10, -4 }, { -46596, 10, -4 }, { -52999, 10, -4 }, { -54634, 10, -4 }, { -2731, 10, -3 }, { -30769, 10, -4 }, { -51006, 10, -4 }, { -43775, 10, -4 }, { 25272, 10, -4 }, { 2873, 10, -3 }, { 35214, 10, -4 }, { 43162, 10, -4 }, { 50231, 10, -4 }, { 54722, 10, -4 }, { 55308, 10, -4 }, { 5185, 10, -3 }, { 28094, 10, -4 }, { 20146, 10, -4 }, { 41501, 10, -4 }, { 10426, 10, -4 }, { 18375, 10, -4 }, { -18323, 10, -4 }, { -645, 10, -3 }, { -14398, 10, -4 }, { -45799, 10, -4 }, { 6957, 10, -4 }, { -50586, 10, -4 }, { -18324, 10, -4 }, { -50586, 10, -4 }, { -29559, 10, -4 }, { -45799, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 20, 20, 22, 22, 25, 26, 30, 30, 31, 32, 33, 34 }, aid2 { 23, 26, 23, 25, 27, 27, 31, 32, 33, 34, 35, 35 } } } } } }, 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 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 6 }, { 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 '00000371E07B30004000000000000000000000000001600000003060 80000580000000014000001E04100000000C08C1D80430C183C00008880225525000820000250A 1008889D8864C8086032E095B1942108609600E8C9871C88808E10000040000401002000008000 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 "N-[2-(cyclohexen-1-yl)ethyl]-2-[6-oxo-3-(pyrrolidine-1-car bonyl)benzo[b][1,4]benzothiazepin-5-yl]acetamide" }, { 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 "N-[2-(1-cyclohexenyl)ethyl]-2-[6-oxo-3-[oxo(1-pyrrolidinyl )methyl]-5-benzo[b][1,4]benzothiazepinyl]acetamide" }, { 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 "N-[2-(cyclohexen-1-yl)ethyl]-2-[6-oxo-3-(pyrrolidin e-1-carbonyl)benzo[b][1,4]benzothiazepin-5-yl]acetamide" }, { 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 "N-[2-(cyclohexen-1-yl)ethyl]-2-[6-oxo-3-(pyrrolidine-1-car bonyl)benzo[b][1,4]benzothiazepin-5-yl]acetamide" }, { 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 "N-[2-(cyclohexen-1-yl)ethyl]-2-(6-oxidanylidene-3-pyrrolid in-1-ylcarbonyl-benzo[b][1,4]benzothiazepin-5-yl)ethanamide" }, { 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 "N-[2-(cyclohexen-1-yl)ethyl]-2-[6-keto-3-(pyrrolidine-1-ca rbonyl)benzo[b][1,4]benzothiazepin-5-yl]acetamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C28H31N3O3S/c32-26(29-15-14-20-8-2-1-3-9-20)19-31 -23-18-21(27(33)30-16-6-7-17-30)12-13-25(23)35-24-11-5-4-10-22(24)28(31)34/h4- 5,8,10-13,18H,1-3,6-7,9,14-17,19H2,(H,29,32)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "ONZCCGPXNUZTNX-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 "489.20861303" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C28H31N3O3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "489.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CCC(=CC1)CCNC(=O)CN2C3=C(C=CC(=C3)C(=O)N4CCCC4)SC5=CC=CC =C5C2=O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CCC(=CC1)CCNC(=O)CN2C3=C(C=CC(=C3)C(=O)N4CCCC4)SC5=CC=CC =C5C2=O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 95, 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 "489.20861303" } }, count { heavy-atom 35, 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 } } }