PC-Compounds ::= { { id { id cid 303873 }, 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, 49, 50, 51, 52, 53, 54, 55 }, 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, h, h, h, h, h, h, h, h, h, h, 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, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 22, 22, 23, 23, 24, 24, 25 }, aid2 { 17, 21, 5, 6, 7, 11, 16, 44, 8, 26, 27, 9, 28, 29, 10, 30, 31, 11, 32, 33, 12, 34, 35, 13, 36, 37, 38, 39, 14, 40, 41, 15, 42, 43, 45, 46, 47, 48, 49, 50, 17, 19, 18, 20, 22, 21, 51, 21, 23, 24, 52, 25, 53, 25, 54, 55 }, order { double, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, 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, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55 }, conformers { { x { { 106603, 10, -4 }, { 106603, 10, -4 }, { 54641, 10, -4 }, { 89282, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 80622, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 97942, 10, -4 }, { 106603, 10, -4 }, { 115263, 10, -4 }, { 97942, 10, -4 }, { 115263, 10, -4 }, { 106603, 10, -4 }, { 124202, 10, -4 }, { 124202, 10, -4 }, { 133263, 10, -4 }, { 133263, 10, -4 }, { 67287, 10, -4 }, { 59316, 10, -4 }, { 49966, 10, -4 }, { 41996, 10, -4 }, { 56762, 10, -4 }, { 60747, 10, -4 }, { 67976, 10, -4 }, { 75947, 10, -4 }, { 33335, 10, -4 }, { 41306, 10, -4 }, { 4386, 10, -3 }, { 39875, 10, -4 }, { 84607, 10, -4 }, { 76636, 10, -4 }, { 32646, 10, -4 }, { 24675, 10, -4 }, { 48101, 10, -4 }, { 52087, 10, -4 }, { 89282, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 3422, 10, -3 }, { 31951, 10, -4 }, { 4042, 10, -3 }, { 92573, 10, -4 }, { 124131, 10, -4 }, { 124131, 10, -4 }, { 13862, 10, -3 }, { 13862, 10, -3 } }, y { { -1, 10, 0 }, { 3, 10, 0 }, { 0, 10, 0 }, { -0, 10, 0 }, { 5, 10, -1 }, { 5, 10, -1 }, { -1, 10, 0 }, { -0, 10, 0 }, { 0, 10, 0 }, { -15, 10, -1 }, { 5, 10, -1 }, { 5, 10, -1 }, { -25, 10, -1 }, { 0, 10, 0 }, { -3, 10, 0 }, { 5, 10, -1 }, { -0, 10, 0 }, { 5, 10, -1 }, { 15, 10, -1 }, { 15, 10, -1 }, { 2, 10, 0 }, { -347, 10, -4 }, { 20347, 10, -4 }, { 4792, 10, -4 }, { 15208, 10, -4 }, { 9749, 10, -4 }, { 9749, 10, -4 }, { 9749, 10, -4 }, { 9749, 10, -4 }, { -15826, 10, -4 }, { -8923, 10, -4 }, { -4749, 10, -4 }, { -4749, 10, -4 }, { -4749, 10, -4 }, { -4749, 10, -4 }, { -9174, 10, -4 }, { -16077, 10, -4 }, { 9749, 10, -4 }, { 9749, 10, -4 }, { 9749, 10, -4 }, { 9749, 10, -4 }, { -30826, 10, -4 }, { -23923, 10, -4 }, { -62, 10, -2 }, { 5369, 10, -4 }, { -31, 10, -2 }, { -5369, 10, -4 }, { -24631, 10, -4 }, { -331, 10, -2 }, { -35369, 10, -4 }, { 181, 10, -2 }, { -6546, 10, -4 }, { 26546, 10, -4 }, { 1671, 10, -4 }, { 18329, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 18, 18, 20, 22, 23, 24 }, aid2 { 20, 22, 23, 24, 25, 25 } } } } } }, 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 "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 465, 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 11 }, { 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 00000000000000810000001E00100000000C0CC19804320083C000008802A45240000200002402 000888818800C808203280D5318421002090008889C71989808E80000000001000000000000000 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-[3-(dibutylamino)propylamino]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-[3-(dibutylamino)propylamino]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-[3-(dibutylamino)propylamino]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-[3-(dibutylamino)propylamino]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-[3-(dibutylamino)propylamino]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-[3-(dibutylamino)propylamino]-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/C21H30N2O2/c1-3-5-13-23(14-6-4-2)15-9-12-22-19-16 -20(24)17-10-7-8-11-18(17)21(19)25/h7-8,10-11,16,22H,3-6,9,12-15H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "HTRAAKBFYDCDRI-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 48, 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 "342.230728204" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C21H30N2O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "342.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCN(CCCC)CCCNC1=CC(=O)C2=CC=CC=C2C1=O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCN(CCCC)CCCNC1=CC(=O)C2=CC=CC=C2C1=O" }, { 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 { 494, 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 "342.230728204" } }, 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 1, tautomers -1 } } }