PC-Compounds ::= { { id { id cid 33649 }, 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, o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 6, 6, 6, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 25 }, aid2 { 4, 5, 7, 19, 11, 43, 18, 12, 18, 42, 18, 44, 9, 11, 13, 15, 10, 16, 17, 12, 14, 26, 12, 27, 28, 14, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 20, 21, 22, 45, 23, 46, 24, 47, 24, 48, 25, 49, 50, 51 }, order { double, double, 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, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 9, top 11, bottom 13, below 15, parity any, type tetrahedral }, tetrahedral { center 10, above 9, top 12, bottom 14, below 26, parity any, type tetrahedral }, tetrahedral { center 11, above 2, top 8, bottom 12, below 27, parity any, type tetrahedral }, tetrahedral { center 12, above 6, top 10, bottom 11, below 28, parity any, 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 }, conformers { { x { { 52766, 10, -4 }, { 86469, 10, -4 }, { 70892, 10, -4 }, { 4703, 10, -3 }, { 58502, 10, -4 }, { 78212, 10, -4 }, { 60958, 10, -4 }, { 104423, 10, -4 }, { 99645, 10, -4 }, { 107011, 10, -4 }, { 90696, 10, -4 }, { 87275, 10, -4 }, { 118412, 10, -4 }, { 121, 10, -1 }, { 101834, 10, -4 }, { 10069, 10, -3 }, { 90509, 10, -4 }, { 70021, 10, -4 }, { 44575, 10, -4 }, { 35512, 10, -4 }, { 45446, 10, -4 }, { 2732, 10, -3 }, { 37255, 10, -4 }, { 28192, 10, -4 }, { 2, 10, 0 }, { 10687, 10, -3 }, { 95015, 10, -4 }, { 87686, 10, -4 }, { 116463, 10, -4 }, { 124352, 10, -4 }, { 12694, 10, -3 }, { 122949, 10, -4 }, { 95846, 10, -4 }, { 10023, 10, -3 }, { 107823, 10, -4 }, { 106856, 10, -4 }, { 101338, 10, -4 }, { 94524, 10, -4 }, { 93031, 10, -4 }, { 84845, 10, -4 }, { 87987, 10, -4 }, { 77672, 10, -4 }, { 80293, 10, -4 }, { 60417, 10, -4 }, { 34971, 10, -4 }, { 51065, 10, -4 }, { 21701, 10, -4 }, { 37795, 10, -4 }, { 16444, 10, -4 }, { 14921, 10, -4 }, { 23556, 10, -4 } }, y { { -3015, 10, -4 }, { -18456, 10, -4 }, { -11467, 10, -4 }, { 5177, 10, -4 }, { -11206, 10, -4 }, { 423, 10, -3 }, { 2721, 10, -4 }, { -3473, 10, -4 }, { 16013, 10, -4 }, { 6187, 10, -4 }, { -9393, 10, -4 }, { 4, 10, -4 }, { -8561, 10, -4 }, { 1099, 10, -4 }, { -13132, 10, -4 }, { 25958, 10, -4 }, { 2008, 10, -3 }, { -1505, 10, -4 }, { -8751, 10, -4 }, { -4525, 10, -4 }, { -18713, 10, -4 }, { -1026, 10, -3 }, { -24449, 10, -4 }, { -20222, 10, -4 }, { -25958, 10, -4 }, { -12, 10, -4 }, { -1384, 10, -3 }, { 6191, 10, -4 }, { -14446, 10, -4 }, { -10338, 10, -4 }, { -679, 10, -4 }, { 6984, 10, -4 }, { -11527, 10, -4 }, { -19121, 10, -4 }, { -14736, 10, -4 }, { 2531, 10, -3 }, { 32124, 10, -4 }, { 26606, 10, -4 }, { 25744, 10, -4 }, { 22602, 10, -4 }, { 14416, 10, -4 }, { 10407, 10, -4 }, { -18996, 10, -4 }, { 8897, 10, -4 }, { 1652, 10, -4 }, { -21333, 10, -4 }, { -764, 10, -3 }, { -30625, 10, -4 }, { -20879, 10, -4 }, { -29514, 10, -4 }, { -31037, 10, -4 } }, style { annotation { wavy, wavy, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 10, 11, 12, 19, 19, 20, 21, 22, 23 }, aid2 { 15, 14, 2, 6, 20, 21, 22, 23, 24, 24 } } } } } }, 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 { 634, 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 4 }, { 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 3 }, { 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 3 }, { 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 '00000371E07B38004000000000000000000000000001830000003060 00000000000000010000001E04104800000F3CE1D806330182C002028802204210704200102000 000888980800888A302280911084600024960218880790D0F20F9000000000000000A000028000 142001A0000D080000'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 "1-(3-hydroxy-4,7,7-trimethyl-norbornan-2-yl)-3-(p-tolylsul fonyl)urea" }, { 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 "1-(3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-3-( 4-methylphenyl)sulfonylurea" }, { 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 "1-(3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-3-( 4-methylphenyl)sulfonylurea" }, { 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 "1-(3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-3-( 4-methylphenyl)sulfonylurea" }, { 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 "1-(4-methylphenyl)sulfonyl-3-(4,7,7-trimethyl-3-oxidanyl-2 -bicyclo[2.2.1]heptanyl)urea" }, { 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 "1-(3-hydroxy-4,7,7-trimethyl-norbornan-2-yl)-3-tosyl-urea" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C18H26N2O4S/c1-11-5-7-12(8-6-11)25(23,24)20-16(22 )19-14-13-9-10-18(4,15(14)21)17(13,2)3/h5-8,13-15,21H,9-10H2,1-4H3,(H2,19,20,2 2)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "RMTYNAPTNBJHQI-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 { 32, 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 "366.16132849" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C18H26N2O4S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "366.5" }, { 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=C(C=C1)S(=O)(=O)NC(=O)NC2C3CCC(C2O)(C3(C)C)C" }, { 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=C(C=C1)S(=O)(=O)NC(=O)NC2C3CCC(C2O)(C3(C)C)C" }, { 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 { 104, 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 "366.16132849" } }, count { heavy-atom 25, atom-chiral 4, atom-chiral-def 0, atom-chiral-undef 4, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }