PC-Compounds ::= { { id { id cid 20885143 }, 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 }, 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, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 21, 21, 22, 23, 24, 24, 24, 25, 27, 27, 28, 28, 29, 29, 30 }, aid2 { 22, 25, 17, 26, 10, 11, 12, 16, 17, 51, 20, 26, 55, 9, 10, 13, 31, 9, 11, 14, 32, 33, 34, 35, 36, 37, 38, 15, 39, 40, 41, 42, 43, 44, 45, 46, 16, 47, 48, 49, 50, 18, 19, 21, 20, 52, 22, 23, 53, 23, 54, 25, 26, 27, 28, 29, 56, 30, 57, 30, 58, 59 }, order { 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, 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, double, single, single } }, stereo { tetrahedral { center 7, above 9, top 10, bottom 13, below 31, parity any, type tetrahedral }, tetrahedral { center 8, above 9, top 11, bottom 14, below 32, 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, 53, 54, 55, 56, 57, 58, 59 }, conformers { { x { { 125978, 10, -4 }, { 85416, 10, -4 }, { 135317, 10, -4 }, { 46445, 10, -4 }, { 80247, 10, -4 }, { 120978, 10, -4 }, { 29544, 10, -4 }, { 41276, 10, -4 }, { 31732, 10, -4 }, { 36901, 10, -4 }, { 48633, 10, -4 }, { 53802, 10, -4 }, { 2, 10, 0 }, { 43464, 10, -4 }, { 63346, 10, -4 }, { 70703, 10, -4 }, { 87604, 10, -4 }, { 97148, 10, -4 }, { 104838, 10, -4 }, { 114743, 10, -4 }, { 99466, 10, -4 }, { 116969, 10, -4 }, { 109443, 10, -4 }, { 137213, 10, -4 }, { 134988, 10, -4 }, { 130978, 10, -4 }, { 147118, 10, -4 }, { 142513, 10, -4 }, { 154808, 10, -4 }, { 15249, 10, -3 }, { 24983, 10, -4 }, { 36715, 10, -4 }, { 25538, 10, -4 }, { 30937, 10, -4 }, { 39751, 10, -4 }, { 31973, 10, -4 }, { 51976, 10, -4 }, { 54355, 10, -4 }, { 56652, 10, -4 }, { 48874, 10, -4 }, { 2185, 10, -3 }, { 14083, 10, -4 }, { 1815, 10, -3 }, { 37414, 10, -4 }, { 4482, 10, -3 }, { 49514, 10, -4 }, { 60496, 10, -4 }, { 68274, 10, -4 }, { 73553, 10, -4 }, { 65775, 10, -4 }, { 81604, 10, -4 }, { 103529, 10, -4 }, { 94937, 10, -4 }, { 110892, 10, -4 }, { 118288, 10, -4 }, { 148428, 10, -4 }, { 141064, 10, -4 }, { 160726, 10, -4 }, { 157019, 10, -4 } }, y { { -1773, 10, -4 }, { 21255, 10, -4 }, { 29143, 10, -4 }, { -2854, 10, -4 }, { 4724, 10, -4 }, { 20133, 10, -4 }, { -6643, 10, -4 }, { -19385, 10, -4 }, { -16401, 10, -4 }, { 13, 10, -3 }, { -12612, 10, -4 }, { 3919, 10, -4 }, { -3658, 10, -4 }, { -29143, 10, -4 }, { 935, 10, -4 }, { 7708, 10, -4 }, { 11497, 10, -4 }, { 8513, 10, -4 }, { 15539, 10, -4 }, { 12315, 10, -4 }, { -1642, 10, -4 }, { 2566, 10, -4 }, { -4636, 10, -4 }, { 12315, 10, -4 }, { 2566, 10, -4 }, { 20133, 10, -4 }, { 15538, 10, -4 }, { -4636, 10, -4 }, { 8512, 10, -4 }, { -1643, 10, -4 }, { -10842, 10, -4 }, { -23585, 10, -4 }, { -16686, 10, -4 }, { -2255, 10, -3 }, { 5637, 10, -4 }, { 3893, 10, -4 }, { -17833, 10, -4 }, { -10226, 10, -4 }, { 9426, 10, -4 }, { 7682, 10, -4 }, { 2259, 10, -4 }, { -1808, 10, -4 }, { -9576, 10, -4 }, { -30499, 10, -4 }, { -35193, 10, -4 }, { -27787, 10, -4 }, { -4571, 10, -4 }, { -2828, 10, -4 }, { 13214, 10, -4 }, { 11471, 10, -4 }, { -1326, 10, -4 }, { 21599, 10, -4 }, { -5877, 10, -4 }, { -10664, 10, -4 }, { 25719, 10, -4 }, { 21598, 10, -4 }, { -10664, 10, -4 }, { 10363, 10, -4 }, { -5877, 10, -4 } }, style { annotation { wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 8, 18, 18, 19, 20, 21, 22, 24, 24, 25, 27, 28, 29 }, aid2 { 13, 14, 19, 21, 20, 22, 23, 23, 25, 27, 28, 29, 30, 30 } } } } } }, 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 { 605, 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 2 }, { 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 '00000371E07B30004000000000000000000000000000000000003C60 80000580000000014000001E04100000000D08C1D80432C183C00008880225525000820000250A 1008889D0864C8082032E0D591842108609600E8C9871C88008E10000040000401002000008000 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-[3-(3,5-dimethyl-1-piperidyl)propyl]-6-oxo-5H-benzo[b][1 ,4]benzothiazepine-3-carboxamide" }, { 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-[3-(3,5-dimethyl-1-piperidinyl)propyl]-6-oxo-5H-benzo[b] [1,4]benzothiazepine-3-carboxamide" }, { 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-[3-(3,5-dimethylpiperidin-1-yl)propyl]-6-oxo-5 H-benzo[b][1,4]benzothiazepine-3-carboxamide" }, { 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-[3-(3,5-dimethylpiperidin-1-yl)propyl]-6-oxo-5H-benzo[b] [1,4]benzothiazepine-3-carboxamide" }, { 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-[3-(3,5-dimethylpiperidin-1-yl)propyl]-6-oxidanylidene-5 H-benzo[b][1,4]benzothiazepine-3-carboxamide" }, { 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-[3-(3,5-dimethylpiperidino)propyl]-6-keto-5H-benzo[b][1, 4]benzothiazepine-3-carboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C24H29N3O2S/c1-16-12-17(2)15-27(14-16)11-5-10-25- 23(28)18-8-9-22-20(13-18)26-24(29)19-6-3-4-7-21(19)30-22/h3-4,6-9,13,16-17H,5, 10-12,14-15H2,1-2H3,(H,25,28)(H,26,29)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "BOTWRIPCHUAZIU-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 { 43, 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 "423.19804835" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C24H29N3O2S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "423.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1CC(CN(C1)CCCNC(=O)C2=CC3=C(C=C2)SC4=CC=CC=C4C(=O)N3)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1CC(CN(C1)CCCNC(=O)C2=CC3=C(C=C2)SC4=CC=CC=C4C(=O)N3)C" }, { 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 { 867, 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 "423.19804835" } }, count { heavy-atom 30, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }