PC-Compounds ::= { { id { id cid 53299903 }, 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, 57 }, element { s, s, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 10, 11, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 16, 16, 18, 19, 22, 22, 22, 23, 23, 24, 25, 25, 26, 26, 26, 27, 27, 28, 28, 29, 29, 29, 30, 30, 31, 31, 32 }, aid2 { 16, 17, 20, 21, 15, 15, 17, 42, 17, 19, 9, 20, 23, 18, 21, 21, 26, 47, 10, 24, 12, 13, 14, 15, 33, 34, 35, 36, 37, 38, 39, 40, 41, 18, 19, 20, 22, 43, 44, 45, 24, 46, 25, 27, 28, 29, 48, 49, 30, 50, 31, 51, 52, 53, 54, 32, 55, 32, 56, 57 }, order { single, single, single, single, double, single, single, single, double, 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, double, double, single, single, single, single, double, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, 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, 57 }, conformers { { x { { 69881, 10, -4 }, { 4419, 10, -3 }, { 99772, 10, -4 }, { 85759, 10, -4 }, { 82972, 10, -4 }, { 60068, 10, -4 }, { 4919, 10, -3 }, { 3159, 10, -3 }, { 70068, 10, -4 }, { 73158, 10, -4 }, { 101582, 10, -4 }, { 10746, 10, -3 }, { 109672, 10, -4 }, { 93492, 10, -4 }, { 95704, 10, -4 }, { 66791, 10, -4 }, { 79881, 10, -4 }, { 57281, 10, -4 }, { 74881, 10, -4 }, { 5419, 10, -3 }, { 411, 10, -2 }, { 74881, 10, -4 }, { 56978, 10, -4 }, { 65068, 10, -4 }, { 65068, 10, -4 }, { 29511, 10, -4 }, { 73728, 10, -4 }, { 56408, 10, -4 }, { 2, 10, 0 }, { 73728, 10, -4 }, { 56408, 10, -4 }, { 65068, 10, -4 }, { 112476, 10, -4 }, { 111104, 10, -4 }, { 102444, 10, -4 }, { 106028, 10, -4 }, { 114688, 10, -4 }, { 113317, 10, -4 }, { 97136, 10, -4 }, { 88476, 10, -4 }, { 89848, 10, -4 }, { 83237, 10, -4 }, { 68681, 10, -4 }, { 74881, 10, -4 }, { 81081, 10, -4 }, { 51082, 10, -4 }, { 26982, 10, -4 }, { 35707, 10, -4 }, { 30373, 10, -4 }, { 79098, 10, -4 }, { 51039, 10, -4 }, { 21916, 10, -4 }, { 14103, 10, -4 }, { 18084, 10, -4 }, { 79098, 10, -4 }, { 51039, 10, -4 }, { 65068, 10, -4 } }, y { { 26182, 10, -4 }, { 4071, 10, -4 }, { 24092, 10, -4 }, { 34272, 10, -4 }, { 16672, 10, -4 }, { -4019, 10, -4 }, { 19459, 10, -4 }, { 16672, 10, -4 }, { -4019, 10, -4 }, { -1353, 10, -3 }, { 41317, 10, -4 }, { 49408, 10, -4 }, { 3544, 10, -3 }, { 47195, 10, -4 }, { 33227, 10, -4 }, { 16672, 10, -4 }, { 26182, 10, -4 }, { 13582, 10, -4 }, { 10794, 10, -4 }, { 4071, 10, -4 }, { 13582, 10, -4 }, { 794, 10, -4 }, { -1353, 10, -3 }, { -19408, 10, -4 }, { -29408, 10, -4 }, { 26453, 10, -4 }, { -34408, 10, -4 }, { -34408, 10, -4 }, { 29543, 10, -4 }, { -44408, 10, -4 }, { -44408, 10, -4 }, { -49408, 10, -4 }, { 45763, 10, -4 }, { 54424, 10, -4 }, { 53052, 10, -4 }, { 30424, 10, -4 }, { 31795, 10, -4 }, { 40455, 10, -4 }, { 52211, 10, -4 }, { 5084, 10, -3 }, { 42179, 10, -4 }, { 39936, 10, -4 }, { 794, 10, -4 }, { -5406, 10, -4 }, { 794, 10, -4 }, { -15446, 10, -4 }, { 12523, 10, -4 }, { 2667, 10, -3 }, { 32593, 10, -4 }, { -31308, 10, -4 }, { -31308, 10, -4 }, { 3544, 10, -3 }, { 31459, 10, -4 }, { 23647, 10, -4 }, { -47508, 10, -4 }, { -47508, 10, -4 }, { -55608, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 2, 2, 5, 5, 6, 6, 7, 7, 9, 10, 16, 18, 23, 25, 25, 27, 28, 30, 31 }, aid2 { 16, 17, 20, 21, 17, 19, 9, 23, 18, 21, 10, 24, 19, 20, 24, 27, 28, 30, 31, 32, 32 } } } } } }, 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 { 642, 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 8 }, { 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 2 }, { 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 7 }, { 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 '00000371E07BA000600000000000000000000000000162C580003000 0000000000000001FC00001E04180000000E08C1DE043F9192C81008AE033577740082F4AD719A 391998B53874988860E2E0D911942008689102C8C8271080800E00000000000000000000000000 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-[5-[2-(ethylamino)-5-(4-phenyltriazol-1-yl)thiazol-4-yl] -4-methyl-thiazol-2-yl]-2,2-dimethyl-propanamide" }, { 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-[5-[2-(ethylamino)-5-(4-phenyl-1-triazolyl)-4-thiazolyl] -4-methyl-2-thiazolyl]-2,2-dimethylpropanamide" }, { 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-[5-[2-(ethylamino)-5-(4-phenyltriazol-1-yl)-1,3-t hiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]-2,2-dimethylpropanamide" }, { 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-[5-[2-(ethylamino)-5-(4-phenyltriazol-1-yl)-1,3-thiazol- 4-yl]-4-methyl-1,3-thiazol-2-yl]-2,2-dimethylpropanamide" }, { 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-[5-[2-(ethylamino)-5-(4-phenyl-1,2,3-triazol-1-yl)-1,3-t hiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]-2,2-dimethyl-propanamide" }, { 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 "N-[5-[2-(ethylamino)-5-(4-phenyltriazol-1-yl)thiazol-4-yl] -4-methyl-thiazol-2-yl]-2,2-dimethyl-propionamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C22H25N7OS2/c1-6-23-20-25-16(17-13(2)24-21(31-17) 26-19(30)22(3,4)5)18(32-20)29-12-15(27-28-29)14-10-8-7-9-11-14/h7-12H,6H2,1-5H 3,(H,23,25)(H,24,26,30)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "ZBEGUWVJHMOTRQ-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 { 51, 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 "467.15620079" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H25N7OS2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "467.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCNC1=NC(=C(S1)N2C=C(N=N2)C3=CC=CC=C3)C4=C(N=C(S4)NC(=O)C( C)(C)C)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCNC1=NC(=C(S1)N2C=C(N=N2)C3=CC=CC=C3)C4=C(N=C(S4)NC(=O)C( C)(C)C)C" }, { 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 { 154, 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 "467.15620079" } }, count { heavy-atom 32, 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 } } }