PC-Compounds ::= { { id { id cid 66921150 }, 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 }, 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, 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, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 24, 25, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 30, 31, 31, 31 }, aid2 { 2, 3, 5, 14, 13, 11, 12, 8, 40, 41, 13, 17, 42, 9, 10, 13, 11, 32, 33, 12, 34, 35, 36, 37, 38, 39, 15, 16, 19, 43, 20, 44, 22, 23, 19, 20, 21, 45, 46, 28, 29, 47, 25, 48, 26, 49, 25, 26, 27, 51, 52, 30, 31, 50, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64 }, order { double, double, single, single, double, 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, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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 }, conformers { { x { { 33486, 10, -4 }, { 23486, 10, -4 }, { 43486, 10, -4 }, { 3675, 10, -3 }, { 33486, 10, -4 }, { 25826, 10, -4 }, { 48486, 10, -4 }, { 33486, 10, -4 }, { 42147, 10, -4 }, { 24826, 10, -4 }, { 42147, 10, -4 }, { 24826, 10, -4 }, { 38486, 10, -4 }, { 33486, 10, -4 }, { 42147, 10, -4 }, { 24826, 10, -4 }, { 53486, 10, -4 }, { 33486, 10, -4 }, { 42147, 10, -4 }, { 24826, 10, -4 }, { 33486, 10, -4 }, { 48486, 10, -4 }, { 63486, 10, -4 }, { 63486, 10, -4 }, { 53486, 10, -4 }, { 68486, 10, -4 }, { 68486, 10, -4 }, { 24826, 10, -4 }, { 42147, 10, -4 }, { 78486, 10, -4 }, { 63486, 10, -4 }, { 48253, 10, -4 }, { 44267, 10, -4 }, { 22706, 10, -4 }, { 1872, 10, -3 }, { 44267, 10, -4 }, { 48253, 10, -4 }, { 1872, 10, -3 }, { 22706, 10, -4 }, { 2, 10, 0 }, { 26903, 10, -4 }, { 51586, 10, -4 }, { 47516, 10, -4 }, { 19457, 10, -4 }, { 47516, 10, -4 }, { 19457, 10, -4 }, { 33486, 10, -4 }, { 42286, 10, -4 }, { 66586, 10, -4 }, { 62286, 10, -4 }, { 50386, 10, -4 }, { 74686, 10, -4 }, { 21726, 10, -4 }, { 19457, 10, -4 }, { 27926, 10, -4 }, { 39047, 10, -4 }, { 47516, 10, -4 }, { 45247, 10, -4 }, { 78486, 10, -4 }, { 84686, 10, -4 }, { 78486, 10, -4 }, { 68856, 10, -4 }, { 60386, 10, -4 }, { 58117, 10, -4 } }, y { { -18481, 10, -4 }, { -18481, 10, -4 }, { -18481, 10, -4 }, { 30028, 10, -4 }, { -8481, 10, -4 }, { 17947, 10, -4 }, { 2018, 10, -3 }, { 11519, 10, -4 }, { 6519, 10, -4 }, { 6519, 10, -4 }, { -3481, 10, -4 }, { -3481, 10, -4 }, { 2018, 10, -3 }, { -28481, 10, -4 }, { -33481, 10, -4 }, { -33481, 10, -4 }, { 2884, 10, -3 }, { -48481, 10, -4 }, { -43481, 10, -4 }, { -43481, 10, -4 }, { -58481, 10, -4 }, { 375, 10, -2 }, { 2884, 10, -3 }, { 4616, 10, -3 }, { 4616, 10, -3 }, { 375, 10, -2 }, { 5482, 10, -3 }, { -63481, 10, -4 }, { -63481, 10, -4 }, { 5482, 10, -3 }, { 63481, 10, -4 }, { 5443, 10, -4 }, { 12345, 10, -4 }, { 12345, 10, -4 }, { 5443, 10, -4 }, { -9307, 10, -4 }, { -2404, 10, -4 }, { -2404, 10, -4 }, { -9307, 10, -4 }, { 15827, 10, -4 }, { 24053, 10, -4 }, { 1481, 10, -3 }, { -30381, 10, -4 }, { -30381, 10, -4 }, { -46581, 10, -4 }, { -46581, 10, -4 }, { -64681, 10, -4 }, { 375, 10, -2 }, { 2347, 10, -3 }, { 5482, 10, -3 }, { 5153, 10, -3 }, { 375, 10, -2 }, { -58111, 10, -4 }, { -66581, 10, -4 }, { -6885, 10, -3 }, { -6885, 10, -3 }, { -66581, 10, -4 }, { -58111, 10, -4 }, { 4862, 10, -3 }, { 5482, 10, -3 }, { 6102, 10, -3 }, { 66581, 10, -4 }, { 6885, 10, -3 }, { 60381, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 14, 14, 15, 16, 17, 17, 18, 18, 22, 23, 24, 24 }, aid2 { 15, 16, 19, 20, 22, 23, 19, 20, 25, 26, 25, 26 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 692, 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 "2021.10.14" }, 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 "2021.10.14" }, 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 "2021.10.14" }, 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 "2021.10.14" }, value binary '00000371F07B30004000000000000000000000000000000000003C60 80000000000000014000001E04104000000D88C1D80432C182C00002880225525070C200102102 00088819886488086032C0D191942008609400C8C8071480C00E98000000000000003000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-amino-N-(4-isopropylphenyl)-1-(4-isopropylphenyl)sulfony l-piperidine-4-carboxamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-amino-N-(4-propan-2-ylphenyl)-1-(4-propan-2-ylphenyl)sul fonyl-4-piperidinecarboxamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-amino-N-(4-propan-2-ylphenyl)-1-(4-propan-2-ylphe nyl)sulfonylpiperidine-4-carboxamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-amino-N-(4-propan-2-ylphenyl)-1-(4-propan-2-ylphenyl)sul fonylpiperidine-4-carboxamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-azanyl-N-(4-propan-2-ylphenyl)-1-(4-propan-2-ylphenyl)su lfonyl-piperidine-4-carboxamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-amino-N-p-cumenyl-1-p-cumenylsulfonyl-isonipecotamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C24H33N3O3S/c1-17(2)19-5-9-21(10-6-19)26-23(28)24 (25)13-15-27(16-14-24)31(29,30)22-11-7-20(8-12-22)18(3)4/h5-12,17-18H,13-16,25 H2,1-4H3,(H,26,28)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "NEIFKIIAAWLEEB-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 36, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "443.22426310" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C24H33N3O3S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "443.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(C)C1=CC=C(C=C1)NC(=O)C2(CCN(CC2)S(=O)(=O)C3=CC=C(C=C3)C (C)C)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(C)C1=CC=C(C=C1)NC(=O)C2(CCN(CC2)S(=O)(=O)C3=CC=C(C=C3)C (C)C)N" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 101, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "443.22426310" } }, 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 } } }