PC-Compounds ::= { { id { id cid 70932679 }, 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 }, 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, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 23, 23, 25, 25, 26, 27, 28, 28, 29, 29, 30, 30, 31 }, aid2 { 24, 25, 14, 26, 10, 11, 14, 22, 26, 53, 7, 8, 9, 32, 10, 33, 34, 11, 35, 36, 12, 37, 38, 39, 40, 41, 42, 13, 15, 16, 43, 44, 17, 18, 45, 19, 46, 47, 20, 21, 19, 48, 49, 22, 50, 23, 51, 24, 24, 52, 27, 28, 27, 29, 30, 54, 31, 55, 31, 56, 57 }, 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, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, double, single, 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 }, conformers { { x { { 116434, 10, -4 }, { 75872, 10, -4 }, { 125773, 10, -4 }, { 70703, 10, -4 }, { 111434, 10, -4 }, { 5599, 10, -3 }, { 53802, 10, -4 }, { 65534, 10, -4 }, { 48633, 10, -4 }, { 61159, 10, -4 }, { 72891, 10, -4 }, { 39088, 10, -4 }, { 36901, 10, -4 }, { 7806, 10, -3 }, { 31732, 10, -4 }, { 27357, 10, -4 }, { 87604, 10, -4 }, { 22188, 10, -4 }, { 2, 10, 0 }, { 95294, 10, -4 }, { 89922, 10, -4 }, { 105199, 10, -4 }, { 99899, 10, -4 }, { 107424, 10, -4 }, { 125444, 10, -4 }, { 121434, 10, -4 }, { 127669, 10, -4 }, { 132969, 10, -4 }, { 137574, 10, -4 }, { 142946, 10, -4 }, { 145264, 10, -4 }, { 50072, 10, -4 }, { 50458, 10, -4 }, { 4808, 10, -3 }, { 62684, 10, -4 }, { 70462, 10, -4 }, { 45783, 10, -4 }, { 5356, 10, -3 }, { 64008, 10, -4 }, { 56231, 10, -4 }, { 76234, 10, -4 }, { 78613, 10, -4 }, { 43094, 10, -4 }, { 37696, 10, -4 }, { 33088, 10, -4 }, { 30206, 10, -4 }, { 22429, 10, -4 }, { 17626, 10, -4 }, { 14083, 10, -4 }, { 93985, 10, -4 }, { 85393, 10, -4 }, { 101348, 10, -4 }, { 108744, 10, -4 }, { 13152, 10, -3 }, { 138884, 10, -4 }, { 147475, 10, -4 }, { 151182, 10, -4 } }, y { { -6652, 10, -4 }, { 16376, 10, -4 }, { 24264, 10, -4 }, { -155, 10, -4 }, { 15254, 10, -4 }, { -13702, 10, -4 }, { -3944, 10, -4 }, { -16686, 10, -4 }, { -20475, 10, -4 }, { 2829, 10, -4 }, { -9913, 10, -4 }, { -17491, 10, -4 }, { -7733, 10, -4 }, { 6618, 10, -4 }, { -24264, 10, -4 }, { -4748, 10, -4 }, { 3634, 10, -4 }, { -2128, 10, -3 }, { -11522, 10, -4 }, { 1066, 10, -3 }, { -6521, 10, -4 }, { 7436, 10, -4 }, { -9515, 10, -4 }, { -2313, 10, -4 }, { -2313, 10, -4 }, { 15254, 10, -4 }, { 7436, 10, -4 }, { -9515, 10, -4 }, { 10659, 10, -4 }, { -6522, 10, -4 }, { 3633, 10, -4 }, { -11851, 10, -4 }, { 1277, 10, -4 }, { -633, 10, -3 }, { -22192, 10, -4 }, { -20449, 10, -4 }, { -25981, 10, -4 }, { -24238, 10, -4 }, { 8336, 10, -4 }, { 6592, 10, -4 }, { -15134, 10, -4 }, { -7527, 10, -4 }, { -7448, 10, -4 }, { -1584, 10, -4 }, { -30314, 10, -4 }, { 758, 10, -4 }, { -986, 10, -4 }, { -25479, 10, -4 }, { -9671, 10, -4 }, { 1672, 10, -3 }, { -10756, 10, -4 }, { -15543, 10, -4 }, { 2084, 10, -3 }, { -15543, 10, -4 }, { 16719, 10, -4 }, { -10756, 10, -4 }, { 5484, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 17, 17, 20, 21, 22, 23, 25, 25, 27, 28, 29, 30 }, aid2 { 20, 21, 22, 23, 24, 24, 27, 28, 29, 30, 31, 31 } } } } } }, 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 { 74, 10, 1 } }, { 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 3 }, { 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 '00000371E07B30004000000000000000000000000000000000003C60 81000580000000014000001E04100000000D08C1D80430C183C00008880225525000820000250A 1008881D0864C8082032E09591842108609600E8C9871C88C08E10000040000401002000008000 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 "3-[4-(cyclohexa-1,3-dien-1-ylmethyl)piperidine-1-carbonyl] -5H-benzo[b][1,4]benzothiazepin-6-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 "3-[[4-(1-cyclohexa-1,3-dienylmethyl)-1-piperidinyl]-oxomet hyl]-5H-benzo[b][1,4]benzothiazepin-6-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 "3-[4-(cyclohexa-1,3-dien-1-ylmethyl)piperidine-1-carbonyl] -5H-benzo[b][1,4]benzothiazepin-6-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 "3-[4-(cyclohexa-1,3-dien-1-ylmethyl)piperidine-1-carbonyl] -5H-benzo[b][1,4]benzothiazepin-6-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 "3-[4-(cyclohexa-1,3-dien-1-ylmethyl)piperidin-1-yl]carbony l-5H-benzo[b][1,4]benzothiazepin-6-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 "3-[4-(cyclohexa-1,3-dien-1-ylmethyl)piperidine-1-carbonyl] -5H-benzo[b][1,4]benzothiazepin-6-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/C26H26N2O2S/c29-25-21-8-4-5-9-23(21)31-24-11-10-2 0(17-22(24)27-25)26(30)28-14-12-19(13-15-28)16-18-6-2-1-3-7-18/h1-2,4-6,8-11,1 7,19H,3,7,12-16H2,(H,27,29)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "BSBBGCDCHXXTMS-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 { 49, 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 "430.17149925" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C26H26N2O2S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "430.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CC(=CC=C1)CC2CCN(CC2)C(=O)C3=CC4=C(C=C3)SC5=CC=CC=C5C(=O )N4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CC(=CC=C1)CC2CCN(CC2)C(=O)C3=CC4=C(C=C3)SC5=CC=CC=C5C(=O )N4" }, { 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 { 747, 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 "430.17149925" } }, count { heavy-atom 31, 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 } } }