PC-Compound ::= { id { id cid 4792964 }, 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 }, element { s, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 2, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 17, 18, 18, 19, 19, 20, 20, 20, 21, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26 }, aid2 { 3, 4, 7, 10, 5, 6, 8, 12, 9, 15, 24, 25, 11, 27, 28, 13, 14, 18, 19, 16, 17, 16, 29, 17, 30, 31, 32, 33, 34, 35, 21, 36, 22, 37, 21, 22, 23, 38, 39, 26, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50 }, order { double, double, single, single, double, double, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, 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 }, conformers { { x { { 3, 10, 0 }, { 3, 10, 0 }, { 4, 10, 0 }, { 2, 10, 0 }, { 2, 10, 0 }, { 4, 10, 0 }, { 3, 10, 0 }, { 3, 10, 0 }, { 3866, 10, -3 }, { 3, 10, 0 }, { 3866, 10, -3 }, { 3, 10, 0 }, { 2134, 10, -3 }, { 3866, 10, -3 }, { 2134, 10, -3 }, { 2134, 10, -3 }, { 3866, 10, -3 }, { 4732, 10, -3 }, { 3, 10, 0 }, { 3866, 10, -3 }, { 4732, 10, -3 }, { 3, 10, 0 }, { 3866, 10, -3 }, { 2134, 10, -3 }, { 3866, 10, -3 }, { 4732, 10, -3 }, { 40781, 10, -4 }, { 44766, 10, -4 }, { 1597, 10, -3 }, { 4403, 10, -3 }, { 2444, 10, -3 }, { 1597, 10, -3 }, { 1824, 10, -3 }, { 1597, 10, -3 }, { 4403, 10, -3 }, { 5269, 10, -3 }, { 24631, 10, -4 }, { 5269, 10, -3 }, { 24631, 10, -4 }, { 3654, 10, -3 }, { 32554, 10, -4 }, { 1824, 10, -3 }, { 1597, 10, -3 }, { 2444, 10, -3 }, { 3556, 10, -3 }, { 4403, 10, -3 }, { 4176, 10, -3 }, { 5042, 10, -3 }, { 5269, 10, -3 }, { 4422, 10, -3 } }, y { { -25, 10, -2 }, { -425, 10, -2 }, { -25, 10, -2 }, { -25, 10, -2 }, { -425, 10, -2 }, { -425, 10, -2 }, { 75, 10, -2 }, { -525, 10, -2 }, { 125, 10, -2 }, { -125, 10, -2 }, { 225, 10, -2 }, { -325, 10, -2 }, { -175, 10, -2 }, { -175, 10, -2 }, { 125, 10, -2 }, { -275, 10, -2 }, { -275, 10, -2 }, { 275, 10, -2 }, { 275, 10, -2 }, { 425, 10, -2 }, { 375, 10, -2 }, { 375, 10, -2 }, { 525, 10, -2 }, { -575, 10, -2 }, { -575, 10, -2 }, { 575, 10, -2 }, { 6674, 10, -4 }, { 13577, 10, -4 }, { -144, 10, -2 }, { -144, 10, -2 }, { 17869, 10, -4 }, { 156, 10, -2 }, { 7131, 10, -4 }, { -306, 10, -2 }, { -306, 10, -2 }, { 244, 10, -2 }, { 244, 10, -2 }, { 406, 10, -2 }, { 406, 10, -2 }, { 58326, 10, -4 }, { 51423, 10, -4 }, { -52131, 10, -4 }, { -606, 10, -2 }, { -62869, 10, -4 }, { -62869, 10, -4 }, { -606, 10, -2 }, { -52131, 10, -4 }, { 52131, 10, -4 }, { 606, 10, -2 }, { 62869, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 10, 10, 11, 11, 12, 12, 13, 14, 18, 19, 20, 20 }, aid2 { 13, 14, 18, 19, 16, 17, 16, 17, 21, 22, 21, 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 { 634, 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 6 }, { 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 7 }, { 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 '00000371E07B3800600000000000000000000000000000000000306000 000000000000014000001C04004000000C00C15804320182000002800220420070C20010200000 0888180804880820228091118420086080000888071080C00E4008000000000000801000000000 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 "N4-[(4-ethylphenyl)methyl]-N1,N1,N4-trimethyl-benzene-1,4-di sulfonamide" }, { 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 "N4-[(4-ethylphenyl)methyl]-N1,N1,N4-trimethylbenzene-1,4-dis ulfonamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "4-N-[(4-ethylphenyl)methyl]-1-N,1-N,4-N-trimethylbenzene-1,4 -disulfonamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "N4-[(4-ethylphenyl)methyl]-N1,N1,N4-trimethyl-benzene-1,4-di sulfonamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "N'-(4-ethylbenzyl)-N,N,N'-trimethyl-benzene-1,4-disulfonamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "InChI=1S/C18H24N2O4S2/c1-5-15-6-8-16(9-7-15)14-20(4)26(23,24 )18-12-10-17(11-13-18)25(21,22)19(2)3/h6-13H,5,14H2,1-4H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "IGCUABPOYNYAAS-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 { 25, 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 { 396117749, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C18H24N2O4S2" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 39652416, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CCC1=CC=C(C=C1)CN(C)S(=O)(=O)C2=CC=C(C=C2)S(=O)(=O)N(C)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CCC1=CC=C(C=C1)CN(C)S(=O)(=O)C2=CC=C(C=C2)S(=O)(=O)N(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 { 915, 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 { 396117749, 10, -6 } } }, 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 } }