PC-Compounds ::= { { id { id cid 70625322 }, 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 }, element { s, o, o, o, o, 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, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 8, 9, 9, 9, 9, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 16, 16, 16, 17, 17, 18, 18, 18, 19, 19 }, aid2 { 15, 16, 20, 40, 21, 41, 20, 21, 10, 15, 33, 15, 17, 10, 11, 12, 22, 10, 13, 14, 23, 24, 12, 25, 26, 27, 28, 14, 29, 30, 31, 32, 17, 34, 35, 36, 37, 19, 20, 38, 21, 39 }, order { single, single, single, single, single, single, double, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single } }, stereo { planar { left 18, ltop 20, lbottom 38, right 19, rtop 39, rbottom 21, parity opposite, type planar } }, 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 }, conformers { { x { { 7889, 10, -4 }, { 5369, 10, -4 }, { 48671, 10, -4 }, { 1403, 10, -3 }, { 4001, 10, -3 }, { 15979, 10, -4 }, { 24069, 10, -4 }, { 24639, 10, -4 }, { 333, 10, -2 }, { 24639, 10, -4 }, { 29639, 10, -4 }, { 19639, 10, -4 }, { 383, 10, -2 }, { 433, 10, -2 }, { 15979, 10, -4 }, { 10979, 10, -4 }, { 20979, 10, -4 }, { 2269, 10, -3 }, { 3135, 10, -3 }, { 1403, 10, -3 }, { 4001, 10, -3 }, { 1865, 10, -3 }, { 28915, 10, -4 }, { 1927, 10, -3 }, { 35465, 10, -4 }, { 30716, 10, -4 }, { 18563, 10, -4 }, { 13813, 10, -4 }, { 3355, 10, -3 }, { 43049, 10, -4 }, { 49126, 10, -4 }, { 44376, 10, -4 }, { 1061, 10, -3 }, { 4914, 10, -4 }, { 11627, 10, -4 }, { 20331, 10, -4 }, { 27043, 10, -4 }, { 2269, 10, -3 }, { 3135, 10, -3 }, { 0, 10, 0 }, { 5404, 10, -3 } }, y { { 15677, 10, -4 }, { 9632, 10, -3 }, { 9132, 10, -3 }, { 8132, 10, -3 }, { 106321, 10, -4 }, { 31554, 10, -4 }, { 15677, 10, -4 }, { 46554, 10, -4 }, { 31554, 10, -4 }, { 36554, 10, -4 }, { 55215, 10, -4 }, { 55215, 10, -4 }, { 22894, 10, -4 }, { 31554, 10, -4 }, { 21554, 10, -4 }, { 6166, 10, -4 }, { 6166, 10, -4 }, { 9632, 10, -3 }, { 9132, 10, -3 }, { 9132, 10, -3 }, { 9632, 10, -3 }, { 4495, 10, -3 }, { 2717, 10, -3 }, { 39654, 10, -4 }, { 53094, 10, -4 }, { 6132, 10, -3 }, { 6132, 10, -3 }, { 53094, 10, -4 }, { 18909, 10, -4 }, { 18909, 10, -4 }, { 29434, 10, -4 }, { 3766, 10, -3 }, { 34654, 10, -4 }, { 4877, 10, -4 }, { 0, 10, 0 }, { 0, 10, 0 }, { 4877, 10, -4 }, { 102521, 10, -4 }, { 8512, 10, -3 }, { 93221, 10, -4 }, { 9442, 10, -3 } } } } } }, 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 { 338, 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 6 }, { 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 3 }, { 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 6 }, { 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 '00000371E07338004000000000000000000018300001000000000000 00000000000000000000001E04100800000D28C5C004810802C00208A80020D22C000010014000 100908800800400004020088000410000010000011810080000C00000000000000000000000000 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-(dicyclopropylmethyl)-4,5-dihydrothiazol-2-amine;fumaric acid" }, { 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 "(E)-2-butenedioic acid;N-(dicyclopropylmethyl)-4,5-dihydrothiazol-2-amine" }, { 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 "(E)-but-2-enedioic acid;N-(dicyclopropylmethyl)-4,5-dihydro-1,3-thiazol-2-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 "(E)-but-2-enedioic acid;N-(dicyclopropylmethyl)-4,5-dihydro-1,3-thiazol-2-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 "(E)-but-2-enedioic acid;N-(dicyclopropylmethyl)-4,5-dihydro-1,3-thiazol-2-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 "dicyclopropylmethyl(2-thiazolin-2-yl)amine;fumaric acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C10H16N2S.C4H4O4/c1-2-7(1)9(8-3-4-8)12-10-11-5-6- 13-10;5-3(6)1-2-4(7)8/h7-9H,1-6H2,(H,11,12);1-2H,(H,5,6)(H,7,8)/b;2-1+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "YRALHJMPIRNRDU-WLHGVMLRSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "312.11437830" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C14H20N2O4S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "312.39" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CC1C(C2CC2)NC3=NCCS3.C(=CC(=O)O)C(=O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CC1C(C2CC2)NC3=NCCS3.C(=C/C(=O)O)\C(=O)O" }, { 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 { 124, 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 "312.11437830" } }, count { heavy-atom 21, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 2, tautomers -1 } } }