PC-Compounds ::= { { id { id cid 53206957 }, 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, 67, 68, 69, 70, 71, 72, 73, 74 }, 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, 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, h, h } }, bonds { aid1 { 1, 1, 1, 1, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 11, 11, 12, 12, 13, 13, 13, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 24, 26, 26, 26, 27, 27, 28, 29, 29, 30, 30, 31, 31, 31, 32, 32, 33, 33, 34, 34, 35, 36, 36, 37, 37, 38, 38, 38, 39, 39, 40, 40, 41 }, aid2 { 2, 3, 10, 11, 14, 25, 9, 13, 14, 21, 24, 31, 23, 25, 57, 10, 15, 16, 12, 20, 14, 22, 19, 42, 43, 17, 44, 18, 45, 18, 25, 46, 29, 30, 27, 49, 23, 47, 48, 28, 50, 53, 54, 26, 51, 52, 32, 55, 56, 28, 58, 59, 33, 60, 34, 61, 62, 63, 64, 36, 37, 35, 38, 35, 65, 66, 39, 67, 40, 68, 69, 70, 71, 41, 72, 41, 73, 74 }, order { double, double, single, single, double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, 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, 67, 68, 69, 70, 71, 72, 73, 74 }, conformers { { x { { 133335, 10, -4 }, { 128996, 10, -4 }, { 137674, 10, -4 }, { 142674, 10, -4 }, { 92773, 10, -4 }, { 128335, 10, -4 }, { 61159, 10, -4 }, { 87604, 10, -4 }, { 1221, 10, -2 }, { 124325, 10, -4 }, { 142345, 10, -4 }, { 14457, 10, -3 }, { 123996, 10, -4 }, { 138335, 10, -4 }, { 112195, 10, -4 }, { 1168, 10, -2 }, { 104505, 10, -4 }, { 106823, 10, -4 }, { 12963, 10, -3 }, { 14987, 10, -3 }, { 70703, 10, -4 }, { 154475, 10, -4 }, { 7806, 10, -3 }, { 53802, 10, -4 }, { 94961, 10, -4 }, { 44258, 10, -4 }, { 159847, 10, -4 }, { 162165, 10, -4 }, { 139602, 10, -4 }, { 125291, 10, -4 }, { 58971, 10, -4 }, { 36901, 10, -4 }, { 145235, 10, -4 }, { 130924, 10, -4 }, { 140896, 10, -4 }, { 39088, 10, -4 }, { 27357, 10, -4 }, { 155207, 10, -4 }, { 31732, 10, -4 }, { 2, 10, 0 }, { 22188, 10, -4 }, { 119558, 10, -4 }, { 118962, 10, -4 }, { 110886, 10, -4 }, { 118249, 10, -4 }, { 102294, 10, -4 }, { 67853, 10, -4 }, { 75631, 10, -4 }, { 148421, 10, -4 }, { 155785, 10, -4 }, { 50952, 10, -4 }, { 5873, 10, -3 }, { 8091, 10, -3 }, { 73132, 10, -4 }, { 47108, 10, -4 }, { 3933, 10, -3 }, { 8896, 10, -3 }, { 164376, 10, -4 }, { 168083, 10, -4 }, { 142292, 10, -4 }, { 119108, 10, -4 }, { 65021, 10, -4 }, { 57615, 10, -4 }, { 52921, 10, -4 }, { 128234, 10, -4 }, { 144389, 10, -4 }, { 45006, 10, -4 }, { 26, 10, -1 }, { 154744, 10, -4 }, { 16139, 10, -3 }, { 15567, 10, -3 }, { 33088, 10, -4 }, { 14083, 10, -4 }, { 17626, 10, -4 } }, y { { -17525, 10, -4 }, { -26534, 10, -4 }, { -26534, 10, -4 }, { 13391, 10, -4 }, { 5503, 10, -4 }, { 4382, 10, -4 }, { -11832, 10, -4 }, { -11028, 10, -4 }, { -3437, 10, -4 }, { -13186, 10, -4 }, { -13186, 10, -4 }, { -3437, 10, -4 }, { 13391, 10, -4 }, { 4382, 10, -4 }, { -213, 10, -4 }, { -20388, 10, -4 }, { -7239, 10, -4 }, { -17394, 10, -4 }, { 21654, 10, -4 }, { -20388, 10, -4 }, { -14817, 10, -4 }, { -213, 10, -4 }, { -8043, 10, -4 }, { -18606, 10, -4 }, { -4254, 10, -4 }, { -15621, 10, -4 }, { -17394, 10, -4 }, { -7239, 10, -4 }, { 20906, 10, -4 }, { 30664, 10, -4 }, { -2075, 10, -4 }, { -22395, 10, -4 }, { 29169, 10, -4 }, { 38926, 10, -4 }, { 38178, 10, -4 }, { -32152, 10, -4 }, { -1941, 10, -3 }, { 28421, 10, -4 }, { -38926, 10, -4 }, { -26184, 10, -4 }, { -35941, 10, -4 }, { 1772, 10, -3 }, { 9772, 10, -4 }, { 5847, 10, -4 }, { -26416, 10, -4 }, { -21629, 10, -4 }, { -20323, 10, -4 }, { -18579, 10, -4 }, { -26416, 10, -4 }, { 5847, 10, -4 }, { -24112, 10, -4 }, { -22368, 10, -4 }, { -2537, 10, -4 }, { -4281, 10, -4 }, { -10115, 10, -4 }, { -11859, 10, -4 }, { -17078, 10, -4 }, { -21629, 10, -4 }, { -5389, 10, -4 }, { 1532, 10, -3 }, { 31127, 10, -4 }, { -718, 10, -4 }, { 3975, 10, -4 }, { -3431, 10, -4 }, { 44512, 10, -4 }, { 43301, 10, -4 }, { -34003, 10, -4 }, { -1336, 10, -3 }, { 22239, 10, -4 }, { 27958, 10, -4 }, { 34604, 10, -4 }, { -44976, 10, -4 }, { -24333, 10, -4 }, { -40141, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 9, 9, 10, 11, 11, 12, 15, 16, 17, 19, 19, 20, 22, 27, 29, 30, 32, 32, 33, 34, 36, 37, 39, 40 }, aid2 { 10, 15, 16, 12, 20, 22, 17, 18, 18, 29, 30, 27, 28, 28, 33, 34, 36, 37, 35, 35, 39, 40, 41, 41 } } } } } }, 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 { 991, 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 9 }, { 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 '00000371F07F38004000000000000000000000000000000000003060 C1800580000000015400001E04100000000C08C1D80432C183C0000A880225525070C20000250A 1008889D0864C8086032E09591942108609600E8C9871C88C08E10000240000401002000048000 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-[methyl(2-phenylethyl)amino]ethyl]-5-(m-tolylmethyl)- 6,11,11-trioxo-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-[2-[methyl(2-phenylethyl)amino]ethyl]-5-[(3-methylphenyl )methyl]-6,11,11-trioxo-3-benzo[b][1,4]benzothiazepinecarboxamide" }, { 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-[methyl(2-phenylethyl)amino]ethyl]-5-[(3-methy lphenyl)methyl]-6,11,11-trioxobenzo[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-[2-[methyl(2-phenylethyl)amino]ethyl]-5-[(3-methylphenyl )methyl]-6,11,11-trioxobenzo[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-[2-[methyl(2-phenylethyl)amino]ethyl]-5-[(3-methylphenyl )methyl]-6,11,11-tris(oxidanylidene)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 "6,11,11-triketo-5-(3-methylbenzyl)-N-[2-[methyl(phenethyl) amino]ethyl]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/C33H33N3O4S/c1-24-9-8-12-26(21-24)23-36-29-22-27( 32(37)34-18-20-35(2)19-17-25-10-4-3-5-11-25)15-16-31(29)41(39,40)30-14-7-6-13- 28(30)33(36)38/h3-16,21-22H,17-20,23H2,1-2H3,(H,34,37)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "PRXRVBLOIWCEMO-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 "567.21917772" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C33H33N3O4S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "567.7" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC(=CC=C1)CN2C3=C(C=CC(=C3)C(=O)NCCN(C)CCC4=CC=CC=C4)S (=O)(=O)C5=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 "CC1=CC(=CC=C1)CN2C3=C(C=CC(=C3)C(=O)NCCN(C)CCC4=CC=CC=C4)S (=O)(=O)C5=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 { 952, 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 "567.21917772" } }, count { heavy-atom 41, 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 } } }