PC-Compounds ::= { { id { id cid 65280755 }, 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 }, element { s, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 11, 11, 13, 13, 14, 14, 15, 15, 16, 17, 18, 18, 18, 19, 19, 19 }, aid2 { 5, 12, 6, 8, 12, 11, 29, 30, 12, 17, 17, 7, 11, 20, 9, 21, 22, 10, 23, 24, 10, 13, 14, 25, 26, 15, 27, 16, 28, 16, 31, 32, 18, 19, 33, 34, 35, 36, 37 }, order { single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 2, top 7, bottom 11, below 20, 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 }, conformers { { x { { 65026, 10, -4 }, { 55321, 10, -4 }, { 63981, 10, -4 }, { 73116, 10, -4 }, { 74808, 10, -4 }, { 55321, 10, -4 }, { 4666, 10, -3 }, { 4666, 10, -3 }, { 38, 10, -1 }, { 38, 10, -1 }, { 63981, 10, -4 }, { 63981, 10, -4 }, { 29061, 10, -4 }, { 29061, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 79808, 10, -4 }, { 89753, 10, -4 }, { 95631, 10, -4 }, { 6069, 10, -3 }, { 50646, 10, -4 }, { 42675, 10, -4 }, { 42675, 10, -4 }, { 50646, 10, -4 }, { 66101, 10, -4 }, { 70087, 10, -4 }, { 29132, 10, -4 }, { 29132, 10, -4 }, { 6935, 10, -3 }, { 58612, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 }, { 95325, 10, -4 }, { 88044, 10, -4 }, { 90615, 10, -4 }, { 99275, 10, -4 }, { 100647, 10, -4 } }, y { { -20483, 10, -4 }, { -5538, 10, -4 }, { 19462, 10, -4 }, { -647, 10, -3 }, { -22562, 10, -4 }, { 4462, 10, -4 }, { 9462, 10, -4 }, { -10538, 10, -4 }, { 4462, 10, -4 }, { -5538, 10, -4 }, { 9462, 10, -4 }, { -10538, 10, -4 }, { 9809, 10, -4 }, { -10884, 10, -4 }, { 467, 10, -3 }, { -5746, 10, -4 }, { -13902, 10, -4 }, { -12857, 10, -4 }, { -20947, 10, -4 }, { 1362, 10, -4 }, { 14212, 10, -4 }, { 14212, 10, -4 }, { -15287, 10, -4 }, { -15287, 10, -4 }, { 3636, 10, -4 }, { 10539, 10, -4 }, { 16008, 10, -4 }, { -17084, 10, -4 }, { 22562, 10, -4 }, { 22562, 10, -4 }, { 7791, 10, -4 }, { -8867, 10, -4 }, { -10139, 10, -4 }, { -6897, 10, -4 }, { -24591, 10, -4 }, { -25963, 10, -4 }, { -17302, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 4, 4, 5, 6, 9, 9, 10, 13, 14, 15 }, aid2 { 5, 12, 12, 17, 17, 11, 10, 13, 14, 15, 16, 16 } } } } } }, 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 "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 301, 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 5 }, { 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 3 }, { 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 '00000371E07380004000000000000000000000000001600000003C40 00000000000000B1C000001C04104000000C28C11B04331087481000A4022262240082D0092000 A80988803804888868228099119420086890028888071080800E80000000001000000000000000 200000000000000000'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 "[2-(3-ethyl-1,2,4-thiadiazol-5-yl)-3,4-dihydro-1H-isoquino lin-3-yl]methanamine" }, { 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 "[2-(3-ethyl-1,2,4-thiadiazol-5-yl)-3,4-dihydro-1H-isoquino lin-3-yl]methanamine" }, { 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 "[2-(3-ethyl-1,2,4-thiadiazol-5-yl)-3,4-dihydro-1H-i soquinolin-3-yl]methanamine" }, { 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 "[2-(3-ethyl-1,2,4-thiadiazol-5-yl)-3,4-dihydro-1H-isoquino lin-3-yl]methanamine" }, { 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 "[2-(3-ethyl-1,2,4-thiadiazol-5-yl)-3,4-dihydro-1H-isoquino lin-3-yl]methanamine" }, { 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 "[2-(3-ethyl-1,2,4-thiadiazol-5-yl)-3,4-dihydro-1H-isoquino lin-3-yl]methylamine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C14H18N4S/c1-2-13-16-14(19-17-13)18-9-11-6-4-3-5- 10(11)7-12(18)8-15/h3-6,12H,2,7-9,15H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "CNWFACVOSBYCJF-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 { 27, 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 "274.12521776" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C14H18N4S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "274.39" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCC1=NSC(=N1)N2CC3=CC=CC=C3CC2CN" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCC1=NSC(=N1)N2CC3=CC=CC=C3CC2CN" }, { 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 { 833, 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 "274.12521776" } }, count { heavy-atom 19, 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 } } }