PC-Compounds ::= { { id { id cid 20725727 }, 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 }, element { ac, o, o, n, n, 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 }, charge { { aid 4, value -1 } } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 5, 5, 6, 6, 7, 8, 8, 8, 9, 9, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25 }, aid2 { 4, 10, 11, 6, 12, 7, 13, 28, 7, 10, 11, 9, 10, 15, 11, 16, 14, 26, 27, 17, 29, 30, 20, 31, 32, 18, 33, 19, 34, 21, 22, 19, 35, 36, 37, 38, 39, 23, 40, 24, 41, 25, 42, 25, 43, 44 }, order { complex, double, double, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 45981, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 89561, 10, -4 }, { 89561, 10, -4 }, { 3732, 10, -3 }, { 98622, 10, -4 }, { 98622, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 60747, 10, -4 }, { 56762, 10, -4 }, { 54641, 10, -4 }, { 49966, 10, -4 }, { 41996, 10, -4 }, { 39875, 10, -4 }, { 4386, 10, -3 }, { 8949, 10, -3 }, { 8949, 10, -3 }, { 103979, 10, -4 }, { 103979, 10, -4 }, { 52181, 10, -4 }, { 45981, 10, -4 }, { 39781, 10, -4 }, { 2866, 10, -3 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 2866, 10, -3 }, { 14631, 10, -4 } }, y { { -0, 10, 0 }, { 15, 10, -1 }, { -25, 10, -1 }, { 5, 10, -1 }, { -15, 10, -1 }, { -0, 10, 0 }, { -1, 10, 0 }, { -0, 10, 0 }, { -1, 10, 0 }, { 5, 10, -1 }, { -15, 10, -1 }, { 15, 10, -1 }, { -1, 10, 0 }, { 2, 10, 0 }, { 5347, 10, -4 }, { -15347, 10, -4 }, { -15, 10, -1 }, { 208, 10, -4 }, { -10208, 10, -4 }, { 3, 10, 0 }, { -1, 10, 0 }, { -25, 10, -1 }, { -15, 10, -1 }, { -3, 10, 0 }, { -25, 10, -1 }, { 13923, 10, -4 }, { 20826, 10, -4 }, { -212, 10, -2 }, { -5251, 10, -4 }, { -5251, 10, -4 }, { 21077, 10, -4 }, { 14174, 10, -4 }, { 11546, 10, -4 }, { -21546, 10, -4 }, { 3329, 10, -4 }, { -13329, 10, -4 }, { 3, 10, 0 }, { 362, 10, -2 }, { 3, 10, 0 }, { -38, 10, -2 }, { -281, 10, -2 }, { -119, 10, -2 }, { -362, 10, -2 }, { -281, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 8, 9, 15, 16, 17, 17, 18, 21, 22, 23, 24 }, aid2 { 9, 15, 16, 18, 19, 21, 22, 19, 23, 24, 25, 25 } } } } } }, charge -1, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.01.29" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 512, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 6 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371E07B30000000000000000000000000000000000000003060 80000000000000814000001E00100000000C0CC19804320082C000008802A45240008200002400 000888818804C80820328095318421086080008889C71989808E80000000001000000000000000 200000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "actinium;[3-(benzylamino)-1,4-dioxo-2-naphthyl]-propyl-aza nide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "actinium;[1,4-dioxo-3-[(phenylmethyl)amino]-2-naphthalenyl ]-propylazanide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "actinium;[3-(benzylamino)-1,4-dioxonaphthalen-2-yl]-propyl azanide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "actinium;[3-(benzylamino)-1,4-dioxonaphthalen-2-yl]-propyl azanide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "actinium;[1,4-bis(oxidanylidene)-3-[(phenylmethyl)amino]na phthalen-2-yl]-propyl-azanide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "actinium;[3-(benzylamino)-1,4-diketo-2-naphthyl]-propyl-az anide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C20H20N2O2.Ac/c1-2-12-21-17-18(22-13-14-8-4-3-5-9 -14)20(24)16-11-7-6-10-15(16)19(17)23;/h3-11H,2,12-13H2,1H3,(H2,21,22,23,24);/ p-1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "QCDXLRYVRORHKM-UHFFFAOYSA-M" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "546.17240" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C20H19AcN2O2-" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "546.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCC[N-]C1=C(C(=O)C2=CC=CC=C2C1=O)NCC3=CC=CC=C3.[Ac]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCC[N-]C1=C(C(=O)C2=CC=CC=C2C1=O)NCC3=CC=CC=C3.[Ac]" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 472, 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 "546.17240" } }, count { heavy-atom 25, 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 2, tautomers -1 } } }