PC-Compounds ::= { { id { id cid 54765446 }, 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 }, element { s, 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, 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, 2, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 21, 23, 23, 23, 24, 24, 24, 25, 25, 26, 27, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 34, 34, 34 }, aid2 { 3, 4, 7, 16, 22, 26, 15, 33, 34, 10, 12, 15, 22, 44, 22, 25, 11, 15, 35, 13, 36, 37, 14, 38, 39, 14, 40, 41, 42, 43, 17, 18, 20, 45, 21, 46, 20, 21, 23, 47, 48, 24, 49, 50, 27, 51, 52, 26, 28, 56, 53, 54, 55, 29, 30, 31, 57, 32, 58, 33, 59, 33, 60, 61, 62, 63 }, order { double, double, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 7, top 15, bottom 11, below 35, parity counterclockwise, 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, 60, 61, 62, 63 }, conformers { { x { { 91682, 10, -4 }, { 47906, 10, -4 }, { 101682, 10, -4 }, { 81682, 10, -4 }, { 74362, 10, -4 }, { 29945, 10, -4 }, { 91682, 10, -4 }, { 65702, 10, -4 }, { 55996, 10, -4 }, { 83022, 10, -4 }, { 83022, 10, -4 }, { 100343, 10, -4 }, { 91682, 10, -4 }, { 100343, 10, -4 }, { 74362, 10, -4 }, { 91682, 10, -4 }, { 83022, 10, -4 }, { 100343, 10, -4 }, { 91682, 10, -4 }, { 83022, 10, -4 }, { 100343, 10, -4 }, { 57041, 10, -4 }, { 91682, 10, -4 }, { 100343, 10, -4 }, { 46215, 10, -4 }, { 41215, 10, -4 }, { 100343, 10, -4 }, { 42147, 10, -4 }, { 48025, 10, -4 }, { 32202, 10, -4 }, { 43958, 10, -4 }, { 28135, 10, -4 }, { 34013, 10, -4 }, { 2, 10, 0 }, { 83022, 10, -4 }, { 80902, 10, -4 }, { 76916, 10, -4 }, { 102463, 10, -4 }, { 106449, 10, -4 }, { 95668, 10, -4 }, { 87697, 10, -4 }, { 106449, 10, -4 }, { 102463, 10, -4 }, { 65702, 10, -4 }, { 77653, 10, -4 }, { 105712, 10, -4 }, { 77653, 10, -4 }, { 105712, 10, -4 }, { 85577, 10, -4 }, { 89562, 10, -4 }, { 106449, 10, -4 }, { 102463, 10, -4 }, { 94143, 10, -4 }, { 100343, 10, -4 }, { 106543, 10, -4 }, { 35049, 10, -4 }, { 54191, 10, -4 }, { 28558, 10, -4 }, { 47602, 10, -4 }, { 21969, 10, -4 }, { 19352, 10, -4 }, { 13834, 10, -4 }, { 20648, 10, -4 } }, y { { 125, 10, -2 }, { 26567, 10, -4 }, { 125, 10, -2 }, { 125, 10, -2 }, { 125, 10, -2 }, { -26066, 10, -4 }, { 225, 10, -2 }, { 275, 10, -2 }, { 12555, 10, -4 }, { 275, 10, -2 }, { 375, 10, -2 }, { 275, 10, -2 }, { 425, 10, -2 }, { 375, 10, -2 }, { 225, 10, -2 }, { 25, 10, -2 }, { -25, 10, -2 }, { -25, 10, -2 }, { -175, 10, -2 }, { -125, 10, -2 }, { -125, 10, -2 }, { 225, 10, -2 }, { -275, 10, -2 }, { -325, 10, -2 }, { 10476, 10, -4 }, { 19136, 10, -4 }, { -425, 10, -2 }, { 134, 10, -3 }, { -675, 10, -3 }, { 295, 10, -4 }, { -15885, 10, -4 }, { -8841, 10, -4 }, { -16931, 10, -4 }, { -27111, 10, -4 }, { 213, 10, -2 }, { 43326, 10, -4 }, { 36423, 10, -4 }, { 21674, 10, -4 }, { 28577, 10, -4 }, { 4725, 10, -3 }, { 4725, 10, -3 }, { 36423, 10, -4 }, { 43326, 10, -4 }, { 337, 10, -2 }, { 6, 10, -2 }, { 6, 10, -2 }, { -156, 10, -2 }, { -156, 10, -2 }, { -26423, 10, -4 }, { -33326, 10, -4 }, { -33577, 10, -4 }, { -26674, 10, -4 }, { -425, 10, -2 }, { -487, 10, -2 }, { -425, 10, -2 }, { 19784, 10, -4 }, { -6102, 10, -4 }, { 5311, 10, -4 }, { -20901, 10, -4 }, { -9489, 10, -4 }, { -20945, 10, -4 }, { -2776, 10, -3 }, { -33278, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 9, 9, 10, 16, 16, 17, 18, 19, 19, 25, 28, 28, 29, 30, 31, 32 }, aid2 { 22, 26, 22, 25, 15, 17, 18, 20, 21, 20, 21, 26, 29, 30, 31, 32, 33, 33 } } } } } }, 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 { 759, 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 7 }, { 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 8 }, { 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 '00000371E07B38006000000000000000000000000001600000003C60 8000000000000001D000001E04104000000C2CC5DE06B39792C8140AAC0325727470C2F8B9612A 3909883DBE2C988C66B2A4B93B9430286CD11388A82798D8830E30000000000000006000000000 000000000000000000'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 "(2R)-N-[4-(4-methoxyphenyl)thiazol-2-yl]-1-(4-propylphenyl )sulfonyl-piperidine-2-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 "(2R)-N-[4-(4-methoxyphenyl)-2-thiazolyl]-1-(4-propylphenyl )sulfonyl-2-piperidinecarboxamide" }, { 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 "(2R)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl ]-1-(4-propylphenyl)sulfonylpiperidine-2-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 "(2R)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-1-(4-propylp henyl)sulfonylpiperidine-2-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 "(2R)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-1-(4-propylp henyl)sulfonyl-piperidine-2-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 "(2R)-N-[4-(4-methoxyphenyl)thiazol-2-yl]-1-(4-propylphenyl )sulfonyl-pipecolinamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C25H29N3O4S2/c1-3-6-18-8-14-21(15-9-18)34(30,31)2 8-16-5-4-7-23(28)24(29)27-25-26-22(17-33-25)19-10-12-20(32-2)13-11-19/h8-15,17 ,23H,3-7,16H2,1-2H3,(H,26,27,29)/t23-/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "XJYFAQRRMUXSRE-HSZRJFAPSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 52, 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 "499.15994876" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C25H29N3O4S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "499.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCC1=CC=C(C=C1)S(=O)(=O)N2CCCCC2C(=O)NC3=NC(=CS3)C4=CC=C( C=C4)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCC1=CC=C(C=C1)S(=O)(=O)N2CCCC[C@@H]2C(=O)NC3=NC(=CS3)C4= CC=C(C=C4)OC" }, { 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 { 125, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "499.15994876" } }, count { heavy-atom 34, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }