PC-Compound ::= { id { id cid 3572905 }, 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 }, element { cl, s, o, o, o, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 2, 5, 5, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28 }, aid2 { 29, 3, 4, 6, 15, 23, 24, 18, 45, 8, 9, 10, 11, 12, 30, 31, 13, 14, 32, 33, 34, 35, 36, 37, 38, 39, 40, 16, 41, 17, 42, 16, 17, 43, 44, 19, 20, 21, 46, 22, 47, 23, 48, 23, 49, 25, 26, 27, 50, 28, 51, 29, 52, 29, 53 }, order { single, double, double, 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, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, double, 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, 52, 53 }, conformers { { x { { 64641, 10, -4 }, { 3, 10, 0 }, { 4, 10, 0 }, { 2, 10, 0 }, { 64641, 10, -4 }, { 3, 10, 0 }, { 3, 10, 0 }, { 3, 10, 0 }, { 3, 10, 0 }, { 2, 10, 0 }, { 4, 10, 0 }, { 2134, 10, -3 }, { 3866, 10, -3 }, { 2134, 10, -3 }, { 3, 10, 0 }, { 3866, 10, -3 }, { 2134, 10, -3 }, { 3866, 10, -3 }, { 4732, 10, -3 }, { 3866, 10, -3 }, { 55981, 10, -4 }, { 4732, 10, -3 }, { 55981, 10, -4 }, { 64641, 10, -4 }, { 73301, 10, -4 }, { 55981, 10, -4 }, { 73301, 10, -4 }, { 55981, 10, -4 }, { 64641, 10, -4 }, { 3212, 10, -3 }, { 36106, 10, -4 }, { 2, 10, 0 }, { 138, 10, -2 }, { 2, 10, 0 }, { 4, 10, 0 }, { 462, 10, -2 }, { 4, 10, 0 }, { 1824, 10, -3 }, { 1597, 10, -3 }, { 2444, 10, -3 }, { 4403, 10, -3 }, { 1597, 10, -3 }, { 4403, 10, -3 }, { 1597, 10, -3 }, { 24631, 10, -4 }, { 4732, 10, -3 }, { 33291, 10, -4 }, { 6135, 10, -3 }, { 4732, 10, -3 }, { 78671, 10, -4 }, { 50611, 10, -4 }, { 78671, 10, -4 }, { 50611, 10, -4 } }, y { { 625, 10, -2 }, { -75, 10, -2 }, { -75, 10, -2 }, { -75, 10, -2 }, { 225, 10, -2 }, { 25, 10, -2 }, { -475, 10, -2 }, { -575, 10, -2 }, { -375, 10, -2 }, { -475, 10, -2 }, { -475, 10, -2 }, { -625, 10, -2 }, { -325, 10, -2 }, { -325, 10, -2 }, { -175, 10, -2 }, { -225, 10, -2 }, { -225, 10, -2 }, { 75, 10, -2 }, { 25, 10, -2 }, { 175, 10, -2 }, { 75, 10, -2 }, { 225, 10, -2 }, { 175, 10, -2 }, { 325, 10, -2 }, { 375, 10, -2 }, { 375, 10, -2 }, { 475, 10, -2 }, { 475, 10, -2 }, { 525, 10, -2 }, { -63326, 10, -4 }, { -56423, 10, -4 }, { -413, 10, -2 }, { -475, 10, -2 }, { -537, 10, -2 }, { -537, 10, -2 }, { -475, 10, -2 }, { -413, 10, -2 }, { -57131, 10, -4 }, { -656, 10, -2 }, { -67869, 10, -4 }, { -356, 10, -2 }, { -356, 10, -2 }, { -194, 10, -2 }, { -194, 10, -2 }, { 56, 10, -2 }, { -37, 10, -2 }, { 206, 10, -2 }, { 44, 10, -2 }, { 287, 10, -2 }, { 344, 10, -2 }, { 344, 10, -2 }, { 506, 10, -2 }, { 506, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 9, 9, 13, 14, 15, 15, 18, 18, 19, 20, 21, 22, 24, 24, 25, 26, 27, 28 }, aid2 { 13, 14, 16, 17, 16, 17, 19, 20, 21, 22, 23, 23, 25, 26, 27, 28, 29, 29 } } } } } }, 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 { 594, 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 1 }, { 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 '00000371E07A30004400000000000000000000000000000000003060C0 000000000000015000001E06104000000E0E81D82032C780400402800224424070C20810202700 088818066E880C262285B39B823820E4D01108E807B0C0C00F906000000000000020C000000000 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 "N-[4-(4-chlorophenoxy)phenyl]-4-(1,1-dimethylpropyl)benzenes ulfonamide" }, { 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-[4-(4-chlorophenoxy)phenyl]-4-(2-methylbutan-2-yl)benzenes ulfonamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "N-[4-(4-chlorophenoxy)phenyl]-4-(2-methylbutan-2-yl)benzenes ulfonamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "N-[4-(4-chloranylphenoxy)phenyl]-4-(2-methylbutan-2-yl)benze nesulfonamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "4-tert-amyl-N-[4-(4-chlorophenoxy)phenyl]benzenesulfonamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "InChI=1S/C23H24ClNO3S/c1-4-23(2,3)17-5-15-22(16-6-17)29(26,2 7)25-19-9-13-21(14-10-19)28-20-11-7-18(24)8-12-20/h5-16,25H,4H2,1-3H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "POCBZGARJYXEKU-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2011.09.13" }, value fval { 71, 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 { 429116542, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C23H24ClNO3S" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 42995956, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CCC(C)(C)C1=CC=C(C=C1)S(=O)(=O)NC2=CC=C(C=C2)OC3=CC=C(C=C3)Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CCC(C)(C)C1=CC=C(C=C1)S(=O)(=O)NC2=CC=C(C=C2)OC3=CC=C(C=C3)Cl" }, { 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 { 638, 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 { 429116542, 10, -6 } } }, count { heavy-atom 29, 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 } }