PC-Compound ::= { id { id cid 367947 }, 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, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 24 }, aid2 { 3, 4, 6, 13, 10, 12, 12, 7, 12, 8, 9, 25, 11, 26, 27, 28, 29, 30, 14, 15, 16, 19, 31, 32, 17, 18, 39, 40, 41, 36, 37, 38, 33, 34, 35, 20, 42, 21, 43, 23, 44, 22, 45, 22, 46, 24, 47, 48, 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, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 6, top 8, bottom 9, below 25, 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 { { 45981, 10, -4 }, { 54641, 10, -4 }, { 55981, 10, -4 }, { 35981, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 63301, 10, -4 }, { 2866, 10, -3 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 71962, 10, -4 }, { 58301, 10, -4 }, { 68301, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 2, 10, 0 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 43426, 10, -4 }, { 39441, 10, -4 }, { 2556, 10, -3 }, { 23291, 10, -4 }, { 3176, 10, -3 }, { 22554, 10, -4 }, { 2654, 10, -3 }, { 62932, 10, -4 }, { 71401, 10, -4 }, { 73671, 10, -4 }, { 63671, 10, -4 }, { 55201, 10, -4 }, { 52932, 10, -4 }, { 75062, 10, -4 }, { 77331, 10, -4 }, { 68862, 10, -4 }, { 31951, 10, -4 }, { 6001, 10, -3 }, { 3403, 10, -3 }, { 31951, 10, -4 }, { 6001, 10, -3 }, { 2, 10, 0 }, { 14631, 10, -4 }, { 39781, 10, -4 }, { 45981, 10, -4 }, { 52181, 10, -4 } }, y { { -25, 10, -2 }, { 225, 10, -2 }, { -25, 10, -2 }, { -25, 10, -2 }, { 75, 10, -2 }, { 75, 10, -2 }, { 125, 10, -2 }, { 225, 10, -2 }, { 75, 10, -2 }, { 275, 10, -2 }, { 275, 10, -2 }, { 125, 10, -2 }, { -125, 10, -2 }, { 325, 10, -2 }, { 3616, 10, -3 }, { 1884, 10, -3 }, { -175, 10, -2 }, { -175, 10, -2 }, { 375, 10, -2 }, { -275, 10, -2 }, { -275, 10, -2 }, { -325, 10, -2 }, { 425, 10, -2 }, { -425, 10, -2 }, { 63, 10, -2 }, { 21423, 10, -4 }, { 28326, 10, -4 }, { 12869, 10, -4 }, { 44, 10, -2 }, { 2131, 10, -4 }, { 28577, 10, -4 }, { 21674, 10, -4 }, { 1574, 10, -3 }, { 1347, 10, -3 }, { 2194, 10, -3 }, { 3926, 10, -3 }, { 4153, 10, -3 }, { 3306, 10, -3 }, { 27131, 10, -4 }, { 356, 10, -2 }, { 37869, 10, -4 }, { -144, 10, -2 }, { -144, 10, -2 }, { 406, 10, -2 }, { -306, 10, -2 }, { -306, 10, -2 }, { 487, 10, -2 }, { 394, 10, -2 }, { -425, 10, -2 }, { -487, 10, -2 }, { -425, 10, -2 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 13, 13, 17, 18, 20, 21 }, aid2 { 9, 17, 18, 20, 21, 22, 22 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value fval { 522, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 8 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value binary '00000371E07A3800400000000000000000000000000000000000300000 000000000000010000001E04004000000C6CC1D804320982000402880220421870420010200000 0888180800880820228091108C20002086000888070080000E1000000000000000200000000000 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "tert-butyl N-(1-methylpent-4-enyl)-N-(p-tolylsulfonyl)carbamate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "N-hex-5-en-2-yl-N-(4-methylphenyl)sulfonylcarbamic acid tert-butyl ester" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "tert-butyl N-hex-5-en-2-yl-N-(4-methylphenyl)sulfonylcarbamate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "tert-butyl N-hex-5-en-2-yl-N-(4-methylphenyl)sulfonyl-carbamate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "N-(1-methylpent-4-enyl)-N-tosyl-carbamic acid tert-butyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "InChI=1S/C18H27NO4S/c1-7-8-9-15(3)19(17(20)23-18(4,5)6)24(21 ,22)16-12-10-14(2)11-13-16/h7,10-13,15H,1,8-9H2,2-6H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "XJXNQSXNZHNNMH-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2011.09.13" }, value fval { 45, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 353166079, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C18H27NO4S" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 35347628, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CC1=CC=C(C=C1)S(=O)(=O)N(C(C)CCC=C)C(=O)OC(C)(C)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CC1=CC=C(C=C1)S(=O)(=O)N(C(C)CCC=C)C(=O)OC(C)(C)C" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value fval { 721, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 353166079, 10, -6 } } }, count { heavy-atom 24, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }