PC-Compounds ::= { { id { id cid 12625195 }, 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 { o, o, o, 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, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 12, 13, 13, 13, 14, 14, 15, 15, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21 }, aid2 { 6, 13, 12, 16, 7, 10, 30, 11, 38, 39, 7, 8, 9, 22, 23, 24, 25, 26, 27, 28, 29, 11, 12, 16, 14, 18, 31, 32, 15, 17, 16, 19, 20, 33, 35, 36, 37, 21, 34, 21, 40, 41 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 3732, 10, -3 }, { 80622, 10, -4 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 40981, 10, -4 }, { 50981, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 2866, 10, -3 }, { 89282, 10, -4 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 98222, 10, -4 }, { 2, 10, 0 }, { 98222, 10, -4 }, { 107282, 10, -4 }, { 107282, 10, -4 }, { 58626, 10, -4 }, { 50656, 10, -4 }, { 4635, 10, -3 }, { 37881, 10, -4 }, { 35611, 10, -4 }, { 45611, 10, -4 }, { 54081, 10, -4 }, { 5635, 10, -3 }, { 63301, 10, -4 }, { 32646, 10, -4 }, { 24675, 10, -4 }, { 9815, 10, -3 }, { 9815, 10, -3 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 63301, 10, -4 }, { 57932, 10, -4 }, { 112639, 10, -4 }, { 112639, 10, -4 } }, y { { -15, 10, -1 }, { -2, 10, 0 }, { 2, 10, 0 }, { -1, 10, 0 }, { 1, 10, 0 }, { -1, 10, 0 }, { -5, 10, -1 }, { -134, 10, -3 }, { -1866, 10, -3 }, { -5, 10, -1 }, { 5, 10, -1 }, { -1, 10, 0 }, { -1, 10, 0 }, { -5, 10, -1 }, { 5, 10, -1 }, { 1, 10, 0 }, { -10347, 10, -4 }, { -15, 10, -1 }, { 10347, 10, -4 }, { -5208, 10, -4 }, { 5208, 10, -4 }, { -251, 10, -4 }, { -251, 10, -4 }, { 176, 10, -3 }, { 403, 10, -3 }, { -444, 10, -3 }, { -2176, 10, -3 }, { -2403, 10, -3 }, { -1556, 10, -3 }, { -162, 10, -2 }, { -5251, 10, -4 }, { -5251, 10, -4 }, { -16546, 10, -4 }, { 16546, 10, -4 }, { -9631, 10, -4 }, { -181, 10, -2 }, { -20369, 10, -4 }, { 162, 10, -2 }, { 69, 10, -2 }, { -8329, 10, -4 }, { 8329, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 14, 14, 15, 17, 19, 20 }, aid2 { 15, 17, 19, 20, 21, 21 } } } } } }, charge 0, 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 { 468, 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 5 }, { 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 '00000371E07B30000000000000000000000000000000000000003040 00000000000000810000001E00100000000C4CE19806320082C004008802A45240000200002400 000888818800C80A20328095318721002080009889C71989808E80000000001000000000000000 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-amino-3-[(2-ethoxy-2-methyl-propyl)amino]naphthalene-1,4 -dione" }, { 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-amino-3-[(2-ethoxy-2-methylpropyl)amino]naphthalene-1,4- dione" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-amino-3-[(2-ethoxy-2-methylpropyl)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-amino-3-[(2-ethoxy-2-methylpropyl)amino]naphthalene-1,4- dione" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-azanyl-3-[(2-ethoxy-2-methyl-propyl)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-amino-3-[(2-ethoxy-2-methyl-propyl)amino]-1,4-naphthoqui none" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C16H20N2O3/c1-4-21-16(2,3)9-18-13-12(17)14(19)10- 7-5-6-8-11(10)15(13)20/h5-8,18H,4,9,17H2,1-3H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "LXZVCALCUIFZQR-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 2, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "288.14739250" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C16H20N2O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "288.34" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCOC(C)(C)CNC1=C(C(=O)C2=CC=CC=C2C1=O)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCOC(C)(C)CNC1=C(C(=O)C2=CC=CC=C2C1=O)N" }, { 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 { 814, 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 "288.14739250" } }, count { heavy-atom 21, 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 1, tautomers -1 } } }