PC-Compounds ::= { { id { id cid 59967903 }, 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 }, element { ac, s, s, o, o, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 5, 6, 6, 7, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 18, 18, 19, 19, 20, 20, 21, 21, 23, 24, 25, 26, 28, 28, 28 }, aid2 { 5, 15, 20, 26, 27, 17, 21, 36, 22, 37, 22, 23, 12, 28, 15, 17, 18, 16, 23, 33, 24, 25, 27, 27, 39, 40, 16, 29, 17, 30, 19, 22, 20, 21, 31, 32, 34, 35, 24, 25, 26, 38, 41, 42, 43 }, order { complex, single, single, single, single, double, single, single, single, single, double, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 15, above 2, top 10, bottom 16, below 29, parity any, type tetrahedral }, tetrahedral { center 16, above 11, top 15, bottom 17, below 30, parity any, type tetrahedral }, planar { left 12, ltop -1, lbottom 9, right 24, rtop 25, rbottom 23, 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, 42, 43 }, conformers { { x { { 2, 10, 0 }, { 54641, 10, -4 }, { 120414, 10, -4 }, { 80441, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 92713, 10, -4 }, { 84889, 10, -4 }, { 63301, 10, -4 }, { 80441, 10, -4 }, { 94554, 10, -4 }, { 114585, 10, -4 }, { 132311, 10, -4 }, { 63301, 10, -4 }, { 73384, 10, -4 }, { 73384, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 90105, 10, -4 }, { 97162, 10, -4 }, { 106826, 10, -4 }, { 110429, 10, -4 }, { 122983, 10, -4 }, { 82281, 10, -4 }, { 64894, 10, -4 }, { 79115, 10, -4 }, { 39875, 10, -4 }, { 4386, 10, -3 }, { 78824, 10, -4 }, { 41306, 10, -4 }, { 33335, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 107063, 10, -4 }, { 137137, 10, -4 }, { 133268, 10, -4 }, { 76296, 10, -4 }, { 80664, 10, -4 }, { 88267, 10, -4 } }, y { { 1366, 10, -3 }, { -634, 10, -3 }, { -1631, 10, -4 }, { 15787, 10, -4 }, { 866, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 3755, 10, -4 }, { -25206, 10, -4 }, { 866, 10, -3 }, { -8467, 10, -4 }, { -22638, 10, -4 }, { -16725, 10, -4 }, { -14899, 10, -4 }, { -134, 10, -3 }, { -1381, 10, -4 }, { 8702, 10, -4 }, { 1366, 10, -3 }, { 866, 10, -3 }, { -134, 10, -3 }, { 1366, 10, -3 }, { 2366, 10, -3 }, { -5898, 10, -4 }, { -12984, 10, -4 }, { -10416, 10, -4 }, { -1087, 10, -4 }, { -11296, 10, -4 }, { -3486, 10, -3 }, { -7332, 10, -4 }, { 986, 10, -4 }, { -263, 10, -4 }, { -7166, 10, -4 }, { -14452, 10, -4 }, { 1841, 10, -3 }, { 1841, 10, -3 }, { 246, 10, -3 }, { 3486, 10, -3 }, { 4119, 10, -4 }, { -11007, 10, -4 }, { -21024, 10, -4 }, { -33243, 10, -4 }, { -40846, 10, -4 }, { -36477, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, wavy, aromatic }, aid1 { 3, 3, 13, 13, 15, 16, 25 }, aid2 { 26, 27, 25, 27, 2, 11, 26 } } } } } }, 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 { 735, 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 11 }, { 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 4 }, { 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 '00000371C073B8006000000000000000000000005801600000002000 00000000100000018000001E04140800000C28E5D606A39913D81208AC0305F27C0000F0A9610A 39000895B8205882749820C421145000001602B011200000000000000000000000000000000000 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 "actinium;7-[[(2Z)-2-(2-aminothiazol-4-yl)-2-methoxyimino-a cetyl]amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-car boxylic 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 "actinium;7-[[(2Z)-2-(2-amino-4-thiazolyl)-2-methoxyimino-1 -oxoethyl]amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2 -carboxylic acid" }, { 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 "actinium;7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-me thoxyiminoacetyl]amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct- 2-ene-2-carboxylic acid" }, { 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 "actinium;7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyim inoacetyl]amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2 -carboxylic acid" }, { 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 "actinium;7-[[(2Z)-2-(2-azanyl-1,3-thiazol-4-yl)-2-methoxyi mino-ethanoyl]amino]-3-(hydroxymethyl)-8-oxidanylidene-5-thia-1-azabicyclo[4.2 .0]oct-2-ene-2-carboxylic acid" }, { 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 "actinium;7-[[(2Z)-2-(2-aminothiazol-4-yl)-2-methyloximino- acetyl]amino]-8-keto-3-methylol-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxyl ic 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/C14H15N5O6S2.Ac/c1-25-18-7(6-4-27-14(15)16-6)10(2 1)17-8-11(22)19-9(13(23)24)5(2-20)3-26-12(8)19;/h4,8,12,20H,2-3H2,1H3,(H2,15,1 6)(H,17,21)(H,23,24);/b18-7-;" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "GUIOYQSGJRQTPL-AMWHJWHASA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "640.07413" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C14H15AcN5O6S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "640.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CON=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)CO)C(=O)O.[Ac]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CO/N=C(/C1=CSC(=N1)N)\C(=O)NC2C3N(C2=O)C(=C(CS3)CO)C(=O)O. [Ac]" }, { 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 { 221, 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 "640.07413" } }, count { heavy-atom 28, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 2, tautomers -1 } } }