PC-Compounds ::= { { id { id cid 646828 }, 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 }, element { s, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 10, 10, 10, 11, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 17, 17, 17, 18, 19, 19, 19, 20 }, aid2 { 20, 21, 11, 6, 9, 11, 18, 21, 21, 39, 40, 7, 10, 22, 8, 23, 24, 9, 12, 13, 25, 26, 27, 15, 14, 28, 16, 29, 16, 18, 17, 30, 31, 32, 19, 33, 34, 20, 35, 36, 37, 38 }, order { single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 6, above 3, top 7, bottom 10, below 22, 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 }, conformers { { x { { 25233, 10, -4 }, { 72931, 10, -4 }, { 76503, 10, -4 }, { 40015, 10, -4 }, { 26166, 10, -4 }, { 82339, 10, -4 }, { 76503, 10, -4 }, { 67041, 10, -4 }, { 67041, 10, -4 }, { 92339, 10, -4 }, { 7961, 10, -3 }, { 58381, 10, -4 }, { 58381, 10, -4 }, { 4972, 10, -3 }, { 89395, 10, -4 }, { 4972, 10, -3 }, { 92501, 10, -4 }, { 4106, 10, -3 }, { 102286, 10, -4 }, { 31925, 10, -4 }, { 30233, 10, -4 }, { 85156, 10, -4 }, { 81877, 10, -4 }, { 73993, 10, -4 }, { 92339, 10, -4 }, { 98539, 10, -4 }, { 92339, 10, -4 }, { 58381, 10, -4 }, { 58381, 10, -4 }, { 95533, 10, -4 }, { 89601, 10, -4 }, { 44351, 10, -4 }, { 86363, 10, -4 }, { 92296, 10, -4 }, { 101008, 10, -4 }, { 108353, 10, -4 }, { 103565, 10, -4 }, { 30636, 10, -4 }, { 2, 10, 0 }, { 2981, 10, -3 } }, y { { 10867, 10, -4 }, { -27492, 10, -4 }, { -10544, 10, -4 }, { 17448, 10, -4 }, { 28663, 10, -4 }, { -2497, 10, -4 }, { 5551, 10, -4 }, { 2503, 10, -4 }, { -7497, 10, -4 }, { -2497, 10, -4 }, { -20049, 10, -4 }, { 7503, 10, -4 }, { -12497, 10, -4 }, { 2503, 10, -4 }, { -22112, 10, -4 }, { -7497, 10, -4 }, { -31617, 10, -4 }, { 7503, 10, -4 }, { -33679, 10, -4 }, { 3436, 10, -4 }, { 19528, 10, -4 }, { -802, 10, -3 }, { 8643, 10, -4 }, { 1122, 10, -3 }, { -8697, 10, -4 }, { -2497, 10, -4 }, { 3703, 10, -4 }, { 13703, 10, -4 }, { -18697, 10, -4 }, { -21238, 10, -4 }, { -15915, 10, -4 }, { -10597, 10, -4 }, { -3249, 10, -3 }, { -37813, 10, -4 }, { -39746, 10, -4 }, { -34958, 10, -4 }, { -27612, 10, -4 }, { -2629, 10, -4 }, { 29311, 10, -4 }, { 33679, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 4, 4, 6, 8, 8, 9, 12, 13, 14, 18 }, aid2 { 20, 21, 18, 21, 10, 9, 12, 13, 14, 16, 16, 20 } } } } } }, 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 { 392, 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 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 '00000371E07B2000400000000000000000000000000162C000003000 0000000000005801C000001E04100000000C28C5DE04B3D193481008AC032572740082F0A9610A 390888353864988820B2E09191842008608602C8C8271080C00E08000200000200001000040000 040000000000000000'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 "1-[5-(2-aminothiazol-4-yl)-2-methyl-indolin-1-yl]butan-1-o ne" }, { 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 "1-[5-(2-amino-4-thiazolyl)-2-methyl-2,3-dihydroindol-1-yl] -1-butanone" }, { 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 "1-[5-(2-amino-1,3-thiazol-4-yl)-2-methyl-2,3-dihydroindol- 1-yl]butan-1-one" }, { 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 "1-[5-(2-amino-1,3-thiazol-4-yl)-2-methyl-2,3-dihydroindol- 1-yl]butan-1-one" }, { 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 "1-[5-(2-azanyl-1,3-thiazol-4-yl)-2-methyl-2,3-dihydroindol -1-yl]butan-1-one" }, { 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-[5-(2-aminothiazol-4-yl)-2-methyl-indolin-1-yl]butan-1-o ne" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C16H19N3OS/c1-3-4-15(20)19-10(2)7-12-8-11(5-6-14( 12)19)13-9-21-16(17)18-13/h5-6,8-10H,3-4,7H2,1-2H3,(H2,17,18)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "AEDOIDKXRHGTQB-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 { 29, 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 "301.12488341" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C16H19N3OS" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "301.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCC(=O)N1C(CC2=C1C=CC(=C2)C3=CSC(=N3)N)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCC(=O)N1C(CC2=C1C=CC(=C2)C3=CSC(=N3)N)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 { 875, 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 "301.12488341" } }, count { heavy-atom 21, 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 } } }