PC-Compounds ::= { { id { id cid 16187772 }, 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 }, element { s, s, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 3, 6, 6, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 23, 23, 24, 25, 25, 25, 26, 26, 26 }, aid2 { 4, 5, 7, 16, 16, 24, 14, 39, 22, 26, 11, 12, 9, 10, 13, 14, 11, 27, 28, 12, 29, 30, 31, 32, 33, 34, 15, 35, 36, 37, 38, 17, 18, 19, 20, 40, 21, 41, 23, 25, 22, 42, 22, 43, 24, 44, 45, 46, 47, 48, 49, 50, 51 }, order { 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, single, single, single, single, single, double, single, double, single, single, double, single, single, single, double, single, single, single, double, 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 }, conformers { { x { { 381, 10, -2 }, { 4619, 10, -3 }, { 231, 10, -2 }, { 281, 10, -2 }, { 481, 10, -2 }, { 831, 10, -2 }, { 381, 10, -2 }, { 381, 10, -2 }, { 2944, 10, -3 }, { 4676, 10, -3 }, { 2944, 10, -3 }, { 4676, 10, -3 }, { 431, 10, -2 }, { 331, 10, -2 }, { 531, 10, -2 }, { 381, 10, -2 }, { 581, 10, -2 }, { 581, 10, -2 }, { 3001, 10, -3 }, { 681, 10, -2 }, { 681, 10, -2 }, { 731, 10, -2 }, { 331, 10, -2 }, { 431, 10, -2 }, { 20499, 10, -4 }, { 881, 10, -2 }, { 27319, 10, -4 }, { 23334, 10, -4 }, { 52866, 10, -4 }, { 48881, 10, -4 }, { 23334, 10, -4 }, { 27319, 10, -4 }, { 48881, 10, -4 }, { 52866, 10, -4 }, { 44177, 10, -4 }, { 37274, 10, -4 }, { 38926, 10, -4 }, { 32023, 10, -4 }, { 2, 10, 0 }, { 55, 10, -1 }, { 55, 10, -1 }, { 712, 10, -2 }, { 712, 10, -2 }, { 29456, 10, -4 }, { 46744, 10, -4 }, { 22415, 10, -4 }, { 14603, 10, -4 }, { 18583, 10, -4 }, { 93469, 10, -4 }, { 912, 10, -2 }, { 82731, 10, -4 } }, y { { -10966, 10, -4 }, { -26844, 10, -4 }, { 27694, 10, -4 }, { -10966, 10, -4 }, { -10966, 10, -4 }, { 27694, 10, -4 }, { -966, 10, -4 }, { 19034, 10, -4 }, { 14034, 10, -4 }, { 14034, 10, -4 }, { 4034, 10, -4 }, { 4034, 10, -4 }, { 27694, 10, -4 }, { 27694, 10, -4 }, { 27694, 10, -4 }, { -20966, 10, -4 }, { 36354, 10, -4 }, { 19034, 10, -4 }, { -26844, 10, -4 }, { 36354, 10, -4 }, { 19034, 10, -4 }, { 27694, 10, -4 }, { -36354, 10, -4 }, { -36354, 10, -4 }, { -23754, 10, -4 }, { 36354, 10, -4 }, { 1986, 10, -3 }, { 12957, 10, -4 }, { 12957, 10, -4 }, { 1986, 10, -3 }, { 5111, 10, -4 }, { -1792, 10, -4 }, { -1792, 10, -4 }, { 5111, 10, -4 }, { 338, 10, -2 }, { 29815, 10, -4 }, { 29815, 10, -4 }, { 338, 10, -2 }, { 33064, 10, -4 }, { 41724, 10, -4 }, { 13665, 10, -4 }, { 41724, 10, -4 }, { 13665, 10, -4 }, { -4137, 10, -3 }, { -4137, 10, -3 }, { -17857, 10, -4 }, { -21838, 10, -4 }, { -2965, 10, -3 }, { 33254, 10, -4 }, { 41724, 10, -4 }, { 39454, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 15, 15, 16, 17, 18, 19, 20, 21, 23 }, aid2 { 16, 24, 17, 18, 19, 20, 21, 23, 22, 22, 24 } } } } } }, 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 { 546, 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 6 }, { 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 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 '00000371E07A38006000000000000000000000000001200000003C40 0000000000000001C000001E04004800000E04E5D806B2078200060A8402204200704309902028 104888180E08880C3622A4B11A84702024C011A8A807B0C0E00F20000000000000004000000000 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-[(4-methoxyphenyl)methyl]-1-[(3-methyl-2-thienyl)sulfon yl]-4-piperidyl]methanol" }, { 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-[(4-methoxyphenyl)methyl]-1-[(3-methyl-2-thiophenyl)sul fonyl]-4-piperidinyl]methanol" }, { 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-[(4-methoxyphenyl)methyl]-1-(3-methylthiophen-2-yl)sulf onylpiperidin-4-yl]methanol" }, { 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-[(4-methoxyphenyl)methyl]-1-(3-methylthiophen-2-yl)sulf onylpiperidin-4-yl]methanol" }, { 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-[(4-methoxyphenyl)methyl]-1-(3-methylthiophen-2-yl)sulf onyl-piperidin-4-yl]methanol" }, { 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 "[1-[(3-methyl-2-thienyl)sulfonyl]-4-p-anisyl-4-piperidyl]m ethanol" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C19H25NO4S2/c1-15-7-12-25-18(15)26(22,23)20-10-8- 19(14-21,9-11-20)13-16-3-5-17(24-2)6-4-16/h3-7,12,21H,8-11,13-14H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "PSNMXKKVBPYKTK-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 { 33, 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 "395.12250063" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C19H25NO4S2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "395.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=C(SC=C1)S(=O)(=O)N2CCC(CC2)(CC3=CC=C(C=C3)OC)CO" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=C(SC=C1)S(=O)(=O)N2CCC(CC2)(CC3=CC=C(C=C3)OC)CO" }, { 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 { 104, 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 "395.12250063" } }, count { heavy-atom 26, 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 } } }