PC-Compounds ::= { { id { id cid 60258824 }, 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 }, element { s, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 17, 17, 18, 18, 19, 20, 20, 21, 21, 21, 22, 22, 22, 23 }, aid2 { 2, 3, 6, 11, 16, 16, 17, 32, 22, 33, 19, 23, 9, 10, 24, 25, 12, 13, 16, 26, 27, 14, 15, 14, 28, 15, 29, 30, 31, 18, 19, 20, 21, 34, 23, 35, 36, 37, 38, 39, 40, 41, 42 }, order { double, double, single, single, double, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, double, single, 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 }, conformers { { x { { 54641, 10, -4 }, { 64641, 10, -4 }, { 44641, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 56762, 10, -4 }, { 60747, 10, -4 }, { 4386, 10, -3 }, { 39875, 10, -4 }, { 40611, 10, -4 }, { 68671, 10, -4 }, { 40611, 10, -4 }, { 68671, 10, -4 }, { 31951, 10, -4 }, { 49272, 10, -4 }, { 5135, 10, -3 }, { 23291, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 66401, 10, -4 }, { 68671, 10, -4 }, { 60201, 10, -4 }, { 3732, 10, -3 } }, y { { 375, 10, -2 }, { 375, 10, -2 }, { 375, 10, -2 }, { -225, 10, -2 }, { -225, 10, -2 }, { 475, 10, -2 }, { -475, 10, -2 }, { -25, 10, -2 }, { 75, 10, -2 }, { -75, 10, -2 }, { 275, 10, -2 }, { 125, 10, -2 }, { 125, 10, -2 }, { 225, 10, -2 }, { 225, 10, -2 }, { -175, 10, -2 }, { -325, 10, -2 }, { -375, 10, -2 }, { -375, 10, -2 }, { -475, 10, -2 }, { -325, 10, -2 }, { 525, 10, -2 }, { -525, 10, -2 }, { -8326, 10, -4 }, { -1423, 10, -4 }, { -1674, 10, -4 }, { -8577, 10, -4 }, { 94, 10, -2 }, { 94, 10, -2 }, { 256, 10, -2 }, { 256, 10, -2 }, { -194, 10, -2 }, { 506, 10, -2 }, { -344, 10, -2 }, { -506, 10, -2 }, { -27131, 10, -4 }, { -294, 10, -2 }, { -37869, 10, -4 }, { 47131, 10, -4 }, { 556, 10, -2 }, { 57869, 10, -4 }, { -587, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 9, 9, 11, 11, 12, 13, 17, 17, 18, 20 }, aid2 { 19, 23, 12, 13, 14, 15, 14, 15, 18, 19, 20, 23 } } } } } }, 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 "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 481, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 6 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371E07B30004000000000000000000000000000000000003C40 0000000000000001C000001E04104000000C08C1DA043EC192C81002A80235775470C280303112 2008D8B9387498086072C09191942008609400C8C8071888808E10000000000000002000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-(4-methyl-3-pyridyl)-3-[4-(methylsulfamoyl)phenyl]propan amide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-(4-methyl-3-pyridinyl)-3-[4-(methylsulfamoyl)phenyl]prop anamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-(4-methylpyridin-3-yl)-3-[4-(methylsulfamoyl)phen yl]propanamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-(4-methylpyridin-3-yl)-3-[4-(methylsulfamoyl)phenyl]prop anamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-(4-methylpyridin-3-yl)-3-[4-(methylsulfamoyl)phenyl]prop anamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-(4-methyl-3-pyridyl)-3-[4-(methylsulfamoyl)phenyl]propio namide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C16H19N3O3S/c1-12-9-10-18-11-15(12)19-16(20)8-5-1 3-3-6-14(7-4-13)23(21,22)17-2/h3-4,6-7,9-11,17H,5,8H2,1-2H3,(H,19,20)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "LQMFXKWPULOMDD-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 12, 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 "333.11471265" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C16H19N3O3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "333.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=C(C=NC=C1)NC(=O)CCC2=CC=C(C=C2)S(=O)(=O)NC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=C(C=NC=C1)NC(=O)CCC2=CC=C(C=C2)S(=O)(=O)NC" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 965, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "333.11471265" } }, count { heavy-atom 23, 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 } } }