PC-Compounds ::= { { id { id cid 69174164 }, 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 }, element { o, n, n, 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, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 27, 27, 27, 28, 28, 29 }, aid2 { 16, 4, 6, 36, 5, 6, 13, 17, 7, 8, 9, 10, 30, 11, 31, 12, 32, 33, 34, 35, 12, 37, 38, 14, 16, 15, 18, 19, 22, 20, 21, 24, 23, 39, 20, 40, 41, 26, 27, 25, 42, 25, 43, 28, 44, 45, 29, 46, 47, 48, 49, 29, 50, 51 }, order { double, single, single, single, double, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, double, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 6, above 2, top 3, bottom 7, below 8, parity any, type tetrahedral }, tetrahedral { center 7, above 6, top 9, bottom 10, below 30, parity any, type tetrahedral }, planar { left 4, ltop -1, lbottom 2, right 13, rtop 14, rbottom 16, parity any, 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, 44, 45, 46, 47, 48, 49, 50, 51 }, conformers { { x { { 54641, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 58301, 10, -4 }, { 73301, 10, -4 }, { 63301, 10, -4 }, { 48301, 10, -4 }, { 78301, 10, -4 }, { 73301, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 89561, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 2866, 10, -3 }, { 89561, 10, -4 }, { 98622, 10, -4 }, { 3732, 10, -3 }, { 98622, 10, -4 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 55201, 10, -4 }, { 76401, 10, -4 }, { 60201, 10, -4 }, { 48301, 10, -4 }, { 42101, 10, -4 }, { 48301, 10, -4 }, { 57932, 10, -4 }, { 84501, 10, -4 }, { 76401, 10, -4 }, { 8949, 10, -3 }, { 71962, 10, -4 }, { 57932, 10, -4 }, { 8949, 10, -3 }, { 103979, 10, -4 }, { 4269, 10, -3 }, { 103979, 10, -4 }, { 14631, 10, -4 }, { 2246, 10, -3 }, { 2866, 10, -3 }, { 3486, 10, -3 }, { 2866, 10, -3 }, { 14631, 10, -4 } }, y { { 10987, 10, -4 }, { -4013, 10, -4 }, { -9013, 10, -4 }, { 987, 10, -4 }, { -14013, 10, -4 }, { -14013, 10, -4 }, { -22673, 10, -4 }, { -14013, 10, -4 }, { -31334, 10, -4 }, { -22673, 10, -4 }, { -22673, 10, -4 }, { -31334, 10, -4 }, { 10987, 10, -4 }, { 15987, 10, -4 }, { 25987, 10, -4 }, { 15987, 10, -4 }, { -9013, 10, -4 }, { 1064, 10, -3 }, { 30987, 10, -4 }, { 25987, 10, -4 }, { -14013, 10, -4 }, { 31334, 10, -4 }, { 15779, 10, -4 }, { 987, 10, -4 }, { 26195, 10, -4 }, { -9013, 10, -4 }, { -24013, 10, -4 }, { 5987, 10, -4 }, { 987, 10, -4 }, { -17304, 10, -4 }, { -8644, 10, -4 }, { -36703, 10, -4 }, { -16473, 10, -4 }, { -22673, 10, -4 }, { -28873, 10, -4 }, { -913, 10, -4 }, { -22673, 10, -4 }, { -36703, 10, -4 }, { 4441, 10, -4 }, { 37187, 10, -4 }, { 29087, 10, -4 }, { 37533, 10, -4 }, { 12658, 10, -4 }, { 4087, 10, -4 }, { 29316, 10, -4 }, { -12113, 10, -4 }, { -24013, 10, -4 }, { -30213, 10, -4 }, { -24013, 10, -4 }, { 12187, 10, -4 }, { 4087, 10, -4 } }, style { annotation { crossed, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 6, 7, 14, 14, 15, 17, 17, 18, 21, 22, 23, 24, 26, 28 }, aid2 { 13, 2, 10, 15, 18, 22, 21, 24, 23, 26, 25, 25, 28, 29, 29 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, 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 { 765, 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 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 4 }, { 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 '00000371E07BA0000000000000000000000000000000000000003060 81000000000000814000001E00180000000D0C81980033C080620000AA03A47240009200002002 001C88012064D80820B280959180200060980008C9871888808E80000000001200000000000000 240000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-[[6-methyl-1-(o-tolylazo)cyclohexa-2,4-dien-1-yl]hydrazo no]naphthalen-2-one" }, { 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 "1-[[6-methyl-1-(2-methylphenyl)azo-1-cyclohexa-2,4-dienyl] hydrazinylidene]-2-naphthalenone" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-[[6-methyl-1-[(2-methylphenyl)diazenyl]cyclohexa-2,4-die n-1-yl]hydrazinylidene]naphthalen-2-one" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-[[6-methyl-1-[(2-methylphenyl)diazenyl]cyclohexa-2,4-die n-1-yl]hydrazinylidene]naphthalen-2-one" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-[[6-methyl-1-[(2-methylphenyl)diazenyl]cyclohexa-2,4-die n-1-yl]hydrazinylidene]naphthalen-2-one" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-[[6-methyl-1-(o-tolylazo)cyclohexa-2,4-dien-1-yl]hydrazo no]naphthalen-2-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C24H22N4O/c1-17-9-3-6-13-21(17)25-27-24(16-8-7-10 -18(24)2)28-26-23-20-12-5-4-11-19(20)14-15-22(23)29/h3-16,18,28H,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "PUCXHQVSFFRZGY-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 { 61, 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 "382.17936134" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C24H22N4O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "382.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1C=CC=CC1(NN=C2C(=O)C=CC3=CC=CC=C32)N=NC4=CC=CC=C4C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1C=CC=CC1(NN=C2C(=O)C=CC3=CC=CC=C32)N=NC4=CC=CC=C4C" }, { 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 { 662, 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 "382.17936134" } }, count { heavy-atom 29, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers -1 } } }