PC-Compounds ::= { { id { id cid 68813767 }, 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 }, 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, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 11, 12, 12, 13, 13, 14, 14, 16, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 31, 32, 32, 33, 33, 34, 35, 35, 35 }, aid2 { 3, 4, 5, 17, 15, 14, 16, 15, 19, 50, 24, 31, 9, 10, 14, 36, 12, 37, 38, 13, 39, 40, 12, 13, 15, 41, 42, 43, 44, 45, 46, 47, 18, 48, 49, 20, 21, 23, 24, 22, 51, 52, 25, 53, 26, 54, 28, 29, 27, 55, 56, 30, 57, 30, 58, 31, 59, 32, 60, 33, 61, 62, 63, 34, 64, 34, 65, 35, 66, 67, 68 }, order { double, double, single, single, double, single, single, single, single, single, single, double, 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, double, single, single, single, single, single, double, single, double, single, double, single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, 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, 65, 66, 67, 68 }, conformers { { x { { 54641, 10, -4 }, { 54641, 10, -4 }, { 44641, 10, -4 }, { 64641, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 2, 10, 0 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 71962, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 2866, 10, -3 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 54641, 10, -4 }, { 2, 10, 0 }, { 97942, 10, -4 }, { 89282, 10, -4 }, { 97942, 10, -4 }, { 106603, 10, -4 }, { 68671, 10, -4 }, { 74082, 10, -4 }, { 78067, 10, -4 }, { 48535, 10, -4 }, { 5252, 10, -3 }, { 68671, 10, -4 }, { 78067, 10, -4 }, { 74082, 10, -4 }, { 5252, 10, -3 }, { 48535, 10, -4 }, { 65422, 10, -4 }, { 69407, 10, -4 }, { 49966, 10, -4 }, { 41996, 10, -4 }, { 77331, 10, -4 }, { 69841, 10, -4 }, { 65856, 10, -4 }, { 40611, 10, -4 }, { 68671, 10, -4 }, { 4269, 10, -3 }, { 2866, 10, -3 }, { 40611, 10, -4 }, { 68671, 10, -4 }, { 2866, 10, -3 }, { 89282, 10, -4 }, { 75252, 10, -4 }, { 54641, 10, -4 }, { 14631, 10, -4 }, { 103312, 10, -4 }, { 89282, 10, -4 }, { 109703, 10, -4 }, { 111972, 10, -4 }, { 103503, 10, -4 } }, y { { -3, 10, 0 }, { 3, 10, 0 }, { -3, 10, 0 }, { -3, 10, 0 }, { -2, 10, 0 }, { 3, 10, 0 }, { -2, 10, 0 }, { -5, 10, -1 }, { -0, 10, 0 }, { 0, 10, 0 }, { 15, 10, -1 }, { 1, 10, 0 }, { 1, 10, 0 }, { -15, 10, -1 }, { 25, 10, -1 }, { -15, 10, -1 }, { -4, 10, 0 }, { -2, 10, 0 }, { 4, 10, 0 }, { -45, 10, -1 }, { -45, 10, -1 }, { 45, 10, -1 }, { -3, 10, 0 }, { -15, 10, -1 }, { -55, 10, -1 }, { -55, 10, -1 }, { -35, 10, -1 }, { 4, 10, 0 }, { 55, 10, -1 }, { -6, 10, 0 }, { -3, 10, 0 }, { 45, 10, -1 }, { 6, 10, 0 }, { 55, 10, -1 }, { 6, 10, 0 }, { -81, 10, -2 }, { -5826, 10, -4 }, { 1077, 10, -4 }, { 1077, 10, -4 }, { -5826, 10, -4 }, { 181, 10, -2 }, { 8923, 10, -4 }, { 15826, 10, -4 }, { 15826, 10, -4 }, { 8923, 10, -4 }, { -20826, 10, -4 }, { -13923, 10, -4 }, { -1025, 10, -3 }, { -1025, 10, -3 }, { 269, 10, -2 }, { 45826, 10, -4 }, { 38923, 10, -4 }, { -419, 10, -2 }, { -419, 10, -2 }, { -331, 10, -2 }, { -88, 10, -2 }, { -581, 10, -2 }, { -581, 10, -2 }, { -412, 10, -2 }, { 338, 10, -2 }, { 581, 10, -2 }, { -662, 10, -2 }, { -331, 10, -2 }, { 419, 10, -2 }, { 662, 10, -2 }, { 54631, 10, -4 }, { 631, 10, -2 }, { 65369, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 17, 17, 18, 18, 20, 21, 22, 22, 23, 25, 26, 27, 28, 29, 32, 33 }, aid2 { 24, 31, 20, 21, 23, 24, 25, 26, 28, 29, 27, 30, 30, 31, 32, 33, 34, 34 } } } } } }, 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 { 746, 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 1 }, { 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 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 "2021.10.14" }, value binary '00000371F07B30004000000000000000000000000000000000003C60 C100000000000001D000001E04104000000D00C1DA043E8192C81002A80231775470C280303102 2008D8B93864980820F2C0D191842008609600C8C8071888008E40000000000000008000000000 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-[[benzenesulfonyl(3-pyridylmethyl)amino]methyl]-N-(p-tol ylmethyl)cyclohexanecarboxamide" }, { 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-[[benzenesulfonyl(3-pyridinylmethyl)amino]methyl]-N-[(4- methylphenyl)methyl]-1-cyclohexanecarboxamide" }, { 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-[[benzenesulfonyl(pyridin-3-ylmethyl)amino]methyl]-N< /I>-[(4-methylphenyl)methyl]cyclohexane-1-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-[[benzenesulfonyl(pyridin-3-ylmethyl)amino]methyl]-N-[(4 -methylphenyl)methyl]cyclohexane-1-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 "N-[(4-methylphenyl)methyl]-4-[[phenylsulfonyl(pyridin-3-yl methyl)amino]methyl]cyclohexane-1-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-[[besyl(3-pyridylmethyl)amino]methyl]-N-(4-methylbenzyl) cyclohexanecarboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C28H33N3O3S/c1-22-9-11-23(12-10-22)19-30-28(32)26 -15-13-24(14-16-26)20-31(21-25-6-5-17-29-18-25)35(33,34)27-7-3-2-4-8-27/h2-12, 17-18,24,26H,13-16,19-21H2,1H3,(H,30,32)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "PDXLOEZPHISSEC-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 { 41, 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 "491.22426310" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C28H33N3O3S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "491.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=CC=C(C=C1)CNC(=O)C2CCC(CC2)CN(CC3=CN=CC=C3)S(=O)(=O)C4 =CC=CC=C4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=CC=C(C=C1)CNC(=O)C2CCC(CC2)CN(CC3=CN=CC=C3)S(=O)(=O)C4 =CC=CC=C4" }, { 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 { 878, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "491.22426310" } }, 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 } } }