PC-Compounds ::= { { id { id cid 56951837 }, 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 }, element { o, o, n, n, c, c, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 8, 8, 8, 9, 9, 10, 10, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28 }, aid2 { 11, 12, 5, 6, 30, 7, 18, 34, 9, 13, 29, 7, 11, 12, 10, 11, 14, 16, 17, 12, 15, 31, 32, 33, 19, 35, 20, 36, 21, 37, 22, 38, 24, 25, 20, 39, 40, 23, 41, 23, 42, 43, 26, 44, 27, 45, 28, 46, 28, 47, 48 }, order { double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 5, above 3, top 9, bottom 13, below 29, parity clockwise, 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, 41, 42, 43, 44, 45, 46, 47, 48 }, conformers { { x { { 63301, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 3732, 10, -3 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 80901, 10, -4 }, { 80901, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 89962, 10, -4 }, { 89962, 10, -4 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 5135, 10, -3 }, { 40611, 10, -4 }, { 51541, 10, -4 }, { 6001, 10, -3 }, { 57741, 10, -4 }, { 40611, 10, -4 }, { 80829, 10, -4 }, { 80829, 10, -4 }, { 2866, 10, -3 }, { 4269, 10, -3 }, { 95319, 10, -4 }, { 95319, 10, -4 }, { 14631, 10, -4 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 6001, 10, -3 }, { 31951, 10, -4 }, { 6001, 10, -3 }, { 31951, 10, -4 }, { 45981, 10, -4 } }, y { { -2, 10, 0 }, { 2, 10, 0 }, { -1, 10, 0 }, { 1, 10, 0 }, { -2, 10, 0 }, { -5, 10, -1 }, { 5, 10, -1 }, { -5, 10, -1 }, { -25, 10, -1 }, { 5, 10, -1 }, { -1, 10, 0 }, { 1, 10, 0 }, { -25, 10, -1 }, { -10347, 10, -4 }, { 10347, 10, -4 }, { -2, 10, 0 }, { -35, 10, -1 }, { 2, 10, 0 }, { -5208, 10, -4 }, { 5208, 10, -4 }, { -25, 10, -1 }, { -4, 10, 0 }, { -35, 10, -1 }, { 25, 10, -1 }, { 25, 10, -1 }, { 35, 10, -1 }, { 35, 10, -1 }, { 4, 10, 0 }, { -169, 10, -2 }, { -69, 10, -2 }, { -30369, 10, -4 }, { -281, 10, -2 }, { -19631, 10, -4 }, { 69, 10, -2 }, { -16546, 10, -4 }, { 16546, 10, -4 }, { -138, 10, -2 }, { -381, 10, -2 }, { -8329, 10, -4 }, { 8329, 10, -4 }, { -219, 10, -2 }, { -462, 10, -2 }, { -381, 10, -2 }, { 219, 10, -2 }, { 219, 10, -2 }, { 381, 10, -2 }, { 381, 10, -2 }, { 462, 10, -2 } }, style { annotation { wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 8, 8, 9, 9, 10, 14, 15, 16, 17, 18, 18, 19, 21, 22, 24, 25, 26, 27 }, aid2 { 3, 10, 14, 16, 17, 15, 19, 20, 21, 22, 24, 25, 20, 23, 23, 26, 27, 28, 28 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.02.08" }, 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 { 614, 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 2 }, { 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 5 }, { 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 C1000000000000815000001E00100000000C2CC1980432C082C000008802A45240008200002502 000888818864C8082032C095B1842108609000C8C9C71989808E80000000001000000000000000 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 "2-anilino-3-[[(1R)-1-phenylethyl]amino]naphthalene-1,4-dio ne" }, { 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 "2-anilino-3-[[(1R)-1-phenylethyl]amino]naphthalene-1,4-dio ne" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-anilino-3-[[(1R)-1-phenylethyl]amino]naphthalene- 1,4-dione" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-anilino-3-[[(1R)-1-phenylethyl]amino]naphthalene-1,4-dio ne" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-phenylazanyl-3-[[(1R)-1-phenylethyl]amino]naphthalene-1, 4-dione" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-anilino-3-[[(1R)-1-phenylethyl]amino]-1,4-naphthoquinone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C24H20N2O2/c1-16(17-10-4-2-5-11-17)25-21-22(26-18 -12-6-3-7-13-18)24(28)20-15-9-8-14-19(20)23(21)27/h2-16,25-26H,1H3/t16-/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "MMYIGXGFQIEBOR-MRXNPFEDSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 53, 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 "368.152477885" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C24H20N2O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "368.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(C1=CC=CC=C1)NC2=C(C(=O)C3=CC=CC=C3C2=O)NC4=CC=CC=C4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C[C@H](C1=CC=CC=C1)NC2=C(C(=O)C3=CC=CC=C3C2=O)NC4=CC=CC=C4" }, { 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 { 582, 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 "368.152477885" } }, count { heavy-atom 28, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }