PC-Compounds ::= { { id { id cid 65280180 }, 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 }, element { s, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 10, 10, 10, 11, 11, 12, 12, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 20, 20, 20 }, aid2 { 4, 9, 5, 8, 24, 9, 13, 13, 6, 7, 21, 9, 22, 23, 11, 12, 10, 25, 26, 15, 27, 28, 16, 29, 17, 30, 14, 18, 31, 32, 33, 34, 35, 19, 38, 19, 39, 20, 36, 37, 40, 41, 42, 43 }, order { single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 2, top 6, bottom 7, below 21, parity any, type tetrahedral } }, 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 }, conformers { { x { { 55211, 10, -4 }, { 45981, 10, -4 }, { 71391, 10, -4 }, { 58301, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 63301, 10, -4 }, { 2866, 10, -3 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 68301, 10, -4 }, { 74179, 10, -4 }, { 2, 10, 0 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 70112, 10, -4 }, { 54641, 10, -4 }, { 7599, 10, -3 }, { 54641, 10, -4 }, { 65422, 10, -4 }, { 69407, 10, -4 }, { 45981, 10, -4 }, { 33335, 10, -4 }, { 41306, 10, -4 }, { 32646, 10, -4 }, { 24675, 10, -4 }, { 68671, 10, -4 }, { 40611, 10, -4 }, { 78486, 10, -4 }, { 79319, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 65805, 10, -4 }, { 64972, 10, -4 }, { 68671, 10, -4 }, { 40611, 10, -4 }, { 54641, 10, -4 }, { 81006, 10, -4 }, { 79634, 10, -4 }, { 70974, 10, -4 } }, y { { 8026, 10, -4 }, { -7852, 10, -4 }, { 8026, 10, -4 }, { 17536, 10, -4 }, { -12852, 10, -4 }, { -7852, 10, -4 }, { -22852, 10, -4 }, { -12852, 10, -4 }, { 2148, 10, -4 }, { -7852, 10, -4 }, { -27852, 10, -4 }, { -27852, 10, -4 }, { 17536, 10, -4 }, { 25626, 10, -4 }, { -12852, 10, -4 }, { -37852, 10, -4 }, { -37852, 10, -4 }, { 34762, 10, -4 }, { -42852, 10, -4 }, { 42852, 10, -4 }, { -6652, 10, -4 }, { -13678, 10, -4 }, { -6775, 10, -4 }, { -1652, 10, -4 }, { -17602, 10, -4 }, { -17602, 10, -4 }, { -3103, 10, -4 }, { -3103, 10, -4 }, { -24752, 10, -4 }, { -24752, 10, -4 }, { 21167, 10, -4 }, { 29094, 10, -4 }, { -7483, 10, -4 }, { -15952, 10, -4 }, { -18222, 10, -4 }, { 39222, 10, -4 }, { 31295, 10, -4 }, { -40952, 10, -4 }, { -40952, 10, -4 }, { -49052, 10, -4 }, { 39208, 10, -4 }, { 47868, 10, -4 }, { 46496, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 3, 3, 4, 5, 7, 7, 11, 12, 16, 17 }, aid2 { 4, 9, 9, 13, 13, 6, 11, 12, 16, 17, 19, 19 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 256, 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 "2021.05.07" }, value ival 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 "2021.05.07" }, 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 "2021.05.07" }, value binary '00000371E07B00004000000000000000000000000001600000003000 0000000000000001C000001C04104000000C28C15B04331086C81000A4022262240082D0092000 A809888038048888282280D9118420086090028888071080800E00000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-[1-phenyl-2-(3-propyl-1,2,4-thiadiazol-5-yl)ethyl]propan -1-amine" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-[1-phenyl-2-(3-propyl-1,2,4-thiadiazol-5-yl)ethyl]-1-pro panamine" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-[1-phenyl-2-(3-propyl-1,2,4-thiadiazol-5-yl)ethyl ]propan-1-amine" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-[1-phenyl-2-(3-propyl-1,2,4-thiadiazol-5-yl)ethyl]propan -1-amine" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-[1-phenyl-2-(3-propyl-1,2,4-thiadiazol-5-yl)ethyl]propan -1-amine" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "[1-phenyl-2-(3-propyl-1,2,4-thiadiazol-5-yl)ethyl]-propyl- amine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C16H23N3S/c1-3-8-15-18-16(20-19-15)12-14(17-11-4- 2)13-9-6-5-7-10-13/h5-7,9-10,14,17H,3-4,8,11-12H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "MMBMGYWCYIJDIL-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 42, 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 "289.16126892" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C16H23N3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "289.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCC1=NSC(=N1)CC(C2=CC=CC=C2)NCCC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCC1=NSC(=N1)CC(C2=CC=CC=C2)NCCC" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 66, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "289.16126892" } }, count { heavy-atom 20, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }