PC-Compounds ::= { { id { id cid 58707167 }, 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 }, element { s, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 14, 14, 15, 16, 17, 17, 18, 19, 19, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 25, 26 }, aid2 { 13, 14, 11, 12, 8, 9, 10, 13, 15, 16, 18, 18, 21, 41, 21, 26, 11, 27, 28, 12, 29, 30, 13, 31, 32, 33, 34, 35, 36, 15, 16, 37, 17, 19, 38, 20, 20, 39, 40, 22, 23, 42, 24, 25, 26, 43, 44, 45, 46, 47 }, order { single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, 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 }, conformers { { x { { 58338, 10, -4 }, { 24067, 10, -4 }, { 35823, 10, -4 }, { 56646, 10, -4 }, { 84793, 10, -4 }, { 102114, 10, -4 }, { 110774, 10, -4 }, { 3989, 10, -3 }, { 25878, 10, -4 }, { 41701, 10, -4 }, { 34013, 10, -4 }, { 2, 10, 0 }, { 51646, 10, -4 }, { 67473, 10, -4 }, { 66428, 10, -4 }, { 76133, 10, -4 }, { 76133, 10, -4 }, { 93454, 10, -4 }, { 84793, 10, -4 }, { 93454, 10, -4 }, { 110774, 10, -4 }, { 119434, 10, -4 }, { 128095, 10, -4 }, { 128095, 10, -4 }, { 136755, 10, -4 }, { 119434, 10, -4 }, { 44197, 10, -4 }, { 4503, 10, -3 }, { 27587, 10, -4 }, { 20305, 10, -4 }, { 4341, 10, -3 }, { 36128, 10, -4 }, { 32304, 10, -4 }, { 39585, 10, -4 }, { 15693, 10, -4 }, { 1486, 10, -3 }, { 71035, 10, -4 }, { 70764, 10, -4 }, { 84793, 10, -4 }, { 98823, 10, -4 }, { 102114, 10, -4 }, { 119434, 10, -4 }, { 133464, 10, -4 }, { 133655, 10, -4 }, { 142124, 10, -4 }, { 139855, 10, -4 }, { 119434, 10, -4 } }, y { { 7885, 10, -4 }, { -22772, 10, -4 }, { -6592, 10, -4 }, { -8207, 10, -4 }, { 3817, 10, -4 }, { 3817, 10, -4 }, { 18817, 10, -4 }, { -15727, 10, -4 }, { -5546, 10, -4 }, { 1498, 10, -4 }, { -23817, 10, -4 }, { -13637, 10, -4 }, { 453, 10, -4 }, { 3817, 10, -4 }, { -6128, 10, -4 }, { 8817, 10, -4 }, { 18817, 10, -4 }, { 8817, 10, -4 }, { 23817, 10, -4 }, { 18817, 10, -4 }, { 8817, 10, -4 }, { 3817, 10, -4 }, { 8817, 10, -4 }, { 18817, 10, -4 }, { 3817, 10, -4 }, { 23817, 10, -4 }, { -20187, 10, -4 }, { -1226, 10, -3 }, { 413, 10, -4 }, { -2828, 10, -4 }, { 7458, 10, -4 }, { 4216, 10, -4 }, { -29777, 10, -4 }, { -26535, 10, -4 }, { -9177, 10, -4 }, { -17104, 10, -4 }, { -10276, 10, -4 }, { 21917, 10, -4 }, { 30017, 10, -4 }, { 21917, 10, -4 }, { -2383, 10, -4 }, { -2383, 10, -4 }, { 21917, 10, -4 }, { -1552, 10, -4 }, { 717, 10, -4 }, { 9187, 10, -4 }, { 30017, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 4, 4, 5, 5, 7, 7, 14, 16, 17, 18, 19, 21, 22, 23, 24 }, aid2 { 13, 14, 13, 15, 16, 18, 21, 26, 15, 17, 19, 20, 20, 22, 23, 24, 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 { 436, 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 5 }, { 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 '00000371E07BA0004000000000000000000000000001600000002C58 B000000000000001F800001E04100000000C08E1DE063FB193C81408A4033667640082F0A9710A 3849D82C3864988A60E2E0D991972008689002F8C8271080000A00000000000000000000000000 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 "N-(4-methyl-2-pyridyl)-6-[2-(morpholinomethyl)thiazol-5-yl ]pyridin-2-amine" }, { 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-(4-methyl-2-pyridinyl)-6-[2-(4-morpholinylmethyl)-5-thia zolyl]-2-pyridinamine" }, { 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-(4-methylpyridin-2-yl)-6-[2-(morpholin-4-ylmethyl )-1,3-thiazol-5-yl]pyridin-2-amine" }, { 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-(4-methylpyridin-2-yl)-6-[2-(morpholin-4-ylmethyl)-1,3-t hiazol-5-yl]pyridin-2-amine" }, { 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-(4-methylpyridin-2-yl)-6-[2-(morpholin-4-ylmethyl)-1,3-t hiazol-5-yl]pyridin-2-amine" }, { 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-methyl-2-pyridyl)-[6-[2-(morpholinomethyl)thiazol-5-yl] -2-pyridyl]amine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C19H21N5OS/c1-14-5-6-20-18(11-14)23-17-4-2-3-15(2 2-17)16-12-21-19(26-16)13-24-7-9-25-10-8-24/h2-6,11-12H,7-10,13H2,1H3,(H,20,22 ,23)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "VQBUYVKVYOXYNK-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 { 26, 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 "367.14668148" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C19H21N5OS" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "367.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=CC(=NC=C1)NC2=CC=CC(=N2)C3=CN=C(S3)CN4CCOCC4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=CC(=NC=C1)NC2=CC=CC(=N2)C3=CN=C(S3)CN4CCOCC4" }, { 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 { 914, 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 "367.14668148" } }, 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 } } }