PC-Compounds ::= { { id { id cid 46377963 }, 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, o, n, n, n, 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, 3, 3, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 18, 19, 20, 20, 21, 23, 24, 24, 25, 25, 26, 28, 28, 28, 29, 29, 29 }, aid2 { 27, 15, 16, 13, 14, 23, 28, 26, 29, 22, 10, 11, 12, 16, 21, 20, 22, 45, 13, 30, 31, 14, 32, 33, 15, 34, 35, 36, 37, 38, 39, 40, 41, 17, 19, 42, 19, 21, 22, 43, 23, 24, 44, 25, 27, 46, 26, 47, 27, 48, 49, 50, 51, 52, 53 }, order { single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, double, 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, 51, 52, 53 }, conformers { { x { { 63301, 10, -4 }, { 54641, 10, -4 }, { 89282, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 69841, 10, -4 }, { 65856, 10, -4 }, { 76636, 10, -4 }, { 84607, 10, -4 }, { 61181, 10, -4 }, { 57196, 10, -4 }, { 84607, 10, -4 }, { 76636, 10, -4 }, { 91403, 10, -4 }, { 95388, 10, -4 }, { 65422, 10, -4 }, { 69407, 10, -4 }, { 68671, 10, -4 }, { 68671, 10, -4 }, { 40611, 10, -4 }, { 40611, 10, -4 }, { 6001, 10, -3 }, { 31951, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 3422, 10, -3 }, { 31951, 10, -4 }, { 4042, 10, -3 } }, y { { -475, 10, -2 }, { 275, 10, -2 }, { 575, 10, -2 }, { -275, 10, -2 }, { -575, 10, -2 }, { -175, 10, -2 }, { 475, 10, -2 }, { 125, 10, -2 }, { -175, 10, -2 }, { 575, 10, -2 }, { 425, 10, -2 }, { 425, 10, -2 }, { 625, 10, -2 }, { 475, 10, -2 }, { 325, 10, -2 }, { 175, 10, -2 }, { 125, 10, -2 }, { -25, 10, -2 }, { 25, 10, -2 }, { -275, 10, -2 }, { 25, 10, -2 }, { -125, 10, -2 }, { -325, 10, -2 }, { -325, 10, -2 }, { -425, 10, -2 }, { -475, 10, -2 }, { -425, 10, -2 }, { -325, 10, -2 }, { -625, 10, -2 }, { 63326, 10, -4 }, { 56423, 10, -4 }, { 3775, 10, -3 }, { 3775, 10, -3 }, { 48326, 10, -4 }, { 41423, 10, -4 }, { 6725, 10, -3 }, { 6725, 10, -3 }, { 41674, 10, -4 }, { 48577, 10, -4 }, { 26674, 10, -4 }, { 33577, 10, -4 }, { 156, 10, -2 }, { -6, 10, -2 }, { -6, 10, -2 }, { -144, 10, -2 }, { -294, 10, -2 }, { -456, 10, -2 }, { -27131, 10, -4 }, { -356, 10, -2 }, { -37869, 10, -4 }, { -57131, 10, -4 }, { -656, 10, -2 }, { -67869, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 8, 16, 17, 18, 18, 20, 20, 23, 24, 25, 26 }, aid2 { 16, 21, 17, 19, 19, 21, 23, 24, 25, 27, 26, 27 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 512, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 7 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 8 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value binary '00000371E07B38004400000000000000000000000000000000003C58 8000000000000001C000001E06100000000C0EE5DA26BEC793C81408A8023577540082D820752F 7008D8393F6FD80E27FBE5F79B8731A865D415F8E9C7B8610C0C006000080200180000C0001004 003000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-(5-chloro-2,4-dimethoxy-phenyl)-6-(2-morpholinoethylsulf anyl)pyridine-3-carboxamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-(5-chloro-2,4-dimethoxyphenyl)-6-[2-(4-morpholinyl)ethyl thio]-3-pyridinecarboxamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-(5-chloro-2,4-dimethoxyphenyl)-6-(2-morpholin-4-y lethylsulfanyl)pyridine-3-carboxamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-(5-chloro-2,4-dimethoxyphenyl)-6-(2-morpholin-4-ylethyls ulfanyl)pyridine-3-carboxamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-(5-chloranyl-2,4-dimethoxy-phenyl)-6-(2-morpholin-4-ylet hylsulfanyl)pyridine-3-carboxamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-(5-chloro-2,4-dimethoxy-phenyl)-6-(2-morpholinoethylthio )nicotinamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C20H24ClN3O4S/c1-26-17-12-18(27-2)16(11-15(17)21) 23-20(25)14-3-4-19(22-13-14)29-10-7-24-5-8-28-9-6-24/h3-4,11-13H,5-10H2,1-2H3, (H,23,25)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "VKKUHHNOSCZAOM-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 28, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "437.1176051" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C20H24ClN3O4S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "437.9" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC1=CC(=C(C=C1NC(=O)C2=CN=C(C=C2)SCCN3CCOCC3)Cl)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC1=CC(=C(C=C1NC(=O)C2=CN=C(C=C2)SCCN3CCOCC3)Cl)OC" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 982, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "437.1176051" } }, 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 } } }