PC-Compounds ::= { { id { id cid 46377925 }, 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, 54, 55, 56 }, 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, 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, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 21, 21, 22, 22, 23, 23, 24, 24, 24, 25, 26, 28, 28, 28, 29, 29, 29 }, aid2 { 14, 15, 20, 27, 28, 27, 8, 9, 13, 15, 19, 20, 21, 47, 10, 30, 31, 11, 32, 33, 12, 34, 35, 12, 36, 37, 38, 39, 14, 40, 41, 42, 43, 16, 17, 44, 18, 45, 19, 20, 46, 22, 23, 25, 48, 26, 49, 25, 26, 27, 50, 51, 29, 52, 53, 54, 55, 56 }, order { single, single, double, 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, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, double, single, double, 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, 51, 52, 53, 54, 55, 56 }, conformers { { x { { 45981, 10, -4 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 67976, 10, -4 }, { 75947, 10, -4 }, { 61181, 10, -4 }, { 57196, 10, -4 }, { 82742, 10, -4 }, { 86728, 10, -4 }, { 75947, 10, -4 }, { 67976, 10, -4 }, { 86728, 10, -4 }, { 82742, 10, -4 }, { 5252, 10, -3 }, { 48535, 10, -4 }, { 56762, 10, -4 }, { 60747, 10, -4 }, { 31951, 10, -4 }, { 31951, 10, -4 }, { 6001, 10, -3 }, { 31951, 10, -4 }, { 23291, 10, -4 }, { 5135, 10, -3 }, { 23291, 10, -4 }, { 5135, 10, -3 }, { 30781, 10, -4 }, { 34766, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 } }, y { { 35, 10, -1 }, { -1, 10, 0 }, { -55, 10, -1 }, { -55, 10, -1 }, { 55, 10, -1 }, { 2, 10, 0 }, { -1, 10, 0 }, { 5, 10, 0 }, { 65, 10, -1 }, { 55, 10, -1 }, { 7, 10, 0 }, { 65, 10, -1 }, { 5, 10, 0 }, { 4, 10, 0 }, { 25, 10, -1 }, { 2, 10, 0 }, { 1, 10, 0 }, { 5, 10, -1 }, { 1, 10, 0 }, { -5, 10, -1 }, { -2, 10, 0 }, { -25, 10, -1 }, { -25, 10, -1 }, { -4, 10, 0 }, { -35, 10, -1 }, { -35, 10, -1 }, { -5, 10, 0 }, { -65, 10, -1 }, { -7, 10, 0 }, { 4525, 10, -3 }, { 4525, 10, -3 }, { 70826, 10, -4 }, { 63923, 10, -4 }, { 49174, 10, -4 }, { 56077, 10, -4 }, { 7475, 10, -3 }, { 7475, 10, -3 }, { 63923, 10, -4 }, { 70826, 10, -4 }, { 55826, 10, -4 }, { 48923, 10, -4 }, { 34174, 10, -4 }, { 41077, 10, -4 }, { 231, 10, -2 }, { 69, 10, -2 }, { 69, 10, -2 }, { -69, 10, -2 }, { -219, 10, -2 }, { -219, 10, -2 }, { -381, 10, -2 }, { -381, 10, -2 }, { -70826, 10, -4 }, { -63923, 10, -4 }, { -64631, 10, -4 }, { -731, 10, -2 }, { -75369, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 15, 16, 17, 18, 21, 21, 22, 23, 24, 24 }, aid2 { 15, 19, 16, 17, 18, 19, 22, 23, 25, 26, 25, 26 } } } } } }, 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 { 519, 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 6 }, { 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 9 }, { 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 '00000371E07B30004000000000000000000000000000000000003C58 8000000000000001C000001E04100000000C08E5DA06BEC993C81408A80235F75C0082D020750A 3008D839386CD80826FAE0F59986318864D401E8E9C798D9239E08000000000000001000000000 000000000000000000'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 "ethyl 4-[[6-[2-(1-piperidyl)ethylsulfanyl]pyridine-3-carbonyl]amino]benzoate" }, { 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 "4-[[oxo-[6-[2-(1-piperidinyl)ethylthio]-3-pyridinyl]methyl ]amino]benzoic acid ethyl ester" }, { 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 "ethyl 4-[[6-(2-piperidin-1-ylethylsulfanyl)pyridine-3-carbonyl]amino]benzoate" }, { 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 "ethyl 4-[[6-(2-piperidin-1-ylethylsulfanyl)pyridine-3-carbonyl]amino]benzoate" }, { 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 "ethyl 4-[[6-(2-piperidin-1-ylethylsulfanyl)pyridin-3-yl]carbonylamino]benzoate" }, { 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 "4-[[6-(2-piperidinoethylthio)nicotinoyl]amino]benzoic acid ethyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C22H27N3O3S/c1-2-28-22(27)17-6-9-19(10-7-17)24-21 (26)18-8-11-20(23-16-18)29-15-14-25-12-4-3-5-13-25/h6-11,16H,2-5,12-15H2,1H3,( H,24,26)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "JPUFXGJUUWNSTK-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 { 36, 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 "413.17731291" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C22H27N3O3S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "413.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCOC(=O)C1=CC=C(C=C1)NC(=O)C2=CN=C(C=C2)SCCN3CCCCC3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCOC(=O)C1=CC=C(C=C1)NC(=O)C2=CN=C(C=C2)SCCN3CCCCC3" }, { 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 { 968, 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 "413.17731291" } }, 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 } } }