PC-Compounds ::= { { id { id cid 60258686 }, 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 }, element { s, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 23, 23, 23, 24, 24, 25, 25, 25, 26 }, aid2 { 2, 3, 5, 14, 13, 11, 12, 13, 17, 36, 22, 26, 9, 10, 13, 27, 11, 28, 29, 12, 30, 31, 32, 33, 34, 35, 15, 16, 18, 37, 19, 38, 21, 22, 20, 39, 20, 40, 23, 24, 25, 41, 42, 43, 44, 26, 45, 46, 47, 48, 49 }, order { double, double, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 3, 10, 0 }, { 2, 10, 0 }, { 4, 10, 0 }, { 2134, 10, -3 }, { 3, 10, 0 }, { 3866, 10, -3 }, { 3, 10, 0 }, { 3, 10, 0 }, { 2134, 10, -3 }, { 3866, 10, -3 }, { 2134, 10, -3 }, { 3866, 10, -3 }, { 3, 10, 0 }, { 3, 10, 0 }, { 2134, 10, -3 }, { 3866, 10, -3 }, { 3866, 10, -3 }, { 2134, 10, -3 }, { 3866, 10, -3 }, { 3, 10, 0 }, { 4732, 10, -3 }, { 3, 10, 0 }, { 3, 10, 0 }, { 4732, 10, -3 }, { 55981, 10, -4 }, { 3866, 10, -3 }, { 35369, 10, -4 }, { 19219, 10, -4 }, { 15234, 10, -4 }, { 44766, 10, -4 }, { 40781, 10, -4 }, { 15234, 10, -4 }, { 19219, 10, -4 }, { 40781, 10, -4 }, { 44766, 10, -4 }, { 4403, 10, -3 }, { 1597, 10, -3 }, { 4403, 10, -3 }, { 1597, 10, -3 }, { 4403, 10, -3 }, { 24631, 10, -4 }, { 238, 10, -2 }, { 3, 10, 0 }, { 362, 10, -2 }, { 5269, 10, -3 }, { 52881, 10, -4 }, { 6135, 10, -3 }, { 59081, 10, -4 }, { 3866, 10, -3 } }, y { { -175, 10, -2 }, { -175, 10, -2 }, { -175, 10, -2 }, { 275, 10, -2 }, { -75, 10, -2 }, { 275, 10, -2 }, { 525, 10, -2 }, { 125, 10, -2 }, { 75, 10, -2 }, { 75, 10, -2 }, { -25, 10, -2 }, { -25, 10, -2 }, { 225, 10, -2 }, { -275, 10, -2 }, { -325, 10, -2 }, { -325, 10, -2 }, { 375, 10, -2 }, { -425, 10, -2 }, { -425, 10, -2 }, { -475, 10, -2 }, { 425, 10, -2 }, { 425, 10, -2 }, { -575, 10, -2 }, { 525, 10, -2 }, { 375, 10, -2 }, { 575, 10, -2 }, { 156, 10, -2 }, { 13326, 10, -4 }, { 6423, 10, -4 }, { 6423, 10, -4 }, { 13326, 10, -4 }, { -1423, 10, -4 }, { -8326, 10, -4 }, { -8326, 10, -4 }, { -1423, 10, -4 }, { 244, 10, -2 }, { -294, 10, -2 }, { -294, 10, -2 }, { -456, 10, -2 }, { -456, 10, -2 }, { 394, 10, -2 }, { -575, 10, -2 }, { -637, 10, -2 }, { -575, 10, -2 }, { 556, 10, -2 }, { 32131, 10, -4 }, { 344, 10, -2 }, { 42869, 10, -4 }, { 637, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 14, 14, 15, 16, 17, 17, 18, 19, 21, 24 }, aid2 { 22, 26, 15, 16, 18, 19, 21, 22, 20, 20, 24, 26 } } } } } }, 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 { 573, 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 1 }, { 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 4 }, { 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 '00000371E07B30004000000000000000000000000000000000003C58 8000000000000001C000001E04104000000D08C1DA043EC192C81002A80235775470C280303112 2008D839387498086072C09191942008609400C8C8071480000E10000000000000002000000000 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)-1-(p-tolylsulfonyl)piperidine-4-car boxamide" }, { 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 "1-(4-methylphenyl)sulfonyl-N-(4-methyl-3-pyridinyl)-4-pipe ridinecarboxamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-(4-methylphenyl)sulfonyl-N-(4-methylpyridin-3-yl) piperidine-4-carboxamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-(4-methylphenyl)sulfonyl-N-(4-methylpyridin-3-yl)piperid ine-4-carboxamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-(4-methylphenyl)sulfonyl-N-(4-methylpyridin-3-yl)piperid ine-4-carboxamide" }, { 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)-1-tosyl-isonipecotamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C19H23N3O3S/c1-14-3-5-17(6-4-14)26(24,25)22-11-8- 16(9-12-22)19(23)21-18-13-20-10-7-15(18)2/h3-7,10,13,16H,8-9,11-12H2,1-2H3,(H, 21,23)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "MSKFJWWAGWNBLH-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 { 21, 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 "373.14601278" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C19H23N3O3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "373.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=CC=C(C=C1)S(=O)(=O)N2CCC(CC2)C(=O)NC3=C(C=CN=C3)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=CC=C(C=C1)S(=O)(=O)N2CCC(CC2)C(=O)NC3=C(C=CN=C3)C" }, { 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 { 878, 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 "373.14601278" } }, 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 } } }