PC-Compounds ::= { { id { id cid 10402061 }, 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 }, element { br, o, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 8, 8, 9, 10, 11, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17 }, aid2 { 11, 9, 4, 7, 20, 10, 21, 10, 17, 7, 8, 9, 18, 11, 19, 12, 14, 13, 13, 22, 23, 15, 24, 16, 25, 17, 26, 27 }, order { single, double, single, single, single, single, single, single, double, double, single, single, single, double, single, single, double, single, double, single, single, single, single, double, single, single, single, single } }, stereo { planar { left 6, ltop 8, lbottom 9, right 7, rtop 18, rbottom 3, parity opposite, 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 }, conformers { { x { { 71962, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 6001, 10, -3 }, { 68671, 10, -4 }, { 40611, 10, -4 }, { 5135, 10, -3 }, { 40611, 10, -4 }, { 54641, 10, -4 }, { 4269, 10, -3 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 } }, y { { -325, 10, -2 }, { -125, 10, -2 }, { 25, 10, -2 }, { 125, 10, -2 }, { 125, 10, -2 }, { -125, 10, -2 }, { -25, 10, -2 }, { -175, 10, -2 }, { -175, 10, -2 }, { 175, 10, -2 }, { -275, 10, -2 }, { -275, 10, -2 }, { -325, 10, -2 }, { 275, 10, -2 }, { 325, 10, -2 }, { 275, 10, -2 }, { 175, 10, -2 }, { 6, 10, -2 }, { -144, 10, -2 }, { -6, 10, -2 }, { 156, 10, -2 }, { -306, 10, -2 }, { -387, 10, -2 }, { 306, 10, -2 }, { 387, 10, -2 }, { 306, 10, -2 }, { 144, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 10, 14, 15, 16 }, aid2 { 10, 17, 14, 15, 16, 17 } } } } } }, 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 { 387, 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 3 }, { 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 '00000371C07320000010000000000000000000000000000000002C40 00000000000000018000001E00580000018C04C192043DB0926A1000A802B27764008284293102 221CF8A13864D88820E2C09191842008609002C8C9E61000000000000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(6Z)-4-bromo-6-[[2-(2-pyridyl)hydrazino]methylene]cyclohex a-2,4-dien-1-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 "(6Z)-4-bromo-6-[(2-pyridinylhydrazo)methylidene]-1-cyclohe xa-2,4-dienone" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(6Z)-4-bromo-6-[(2-pyridin-2-ylhydrazinyl)methylide ne]cyclohexa-2,4-dien-1-one" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(6Z)-4-bromo-6-[(2-pyridin-2-ylhydrazinyl)methylidene]cycl ohexa-2,4-dien-1-one" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(6Z)-4-bromanyl-6-[(2-pyridin-2-ylhydrazinyl)methylidene]c yclohexa-2,4-dien-1-one" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(6Z)-4-bromo-6-[[N '-(2-pyridyl)hydrazino]methylene]cyclohexa-2,4-dien-1-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/C12H10BrN3O/c13-10-4-5-11(17)9(7-10)8-15-16-12-3- 1-2-6-14-12/h1-8,15H,(H,14,16)/b9-8-" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "ONQRPMCVVMYTLD-HJWRWDBZSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 34, 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 "291.00072" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C12H10BrN3O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "292.13" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1=CC=NC(=C1)NNC=C2C=C(C=CC2=O)Br" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1=CC=NC(=C1)NN/C=C\2/C=C(C=CC2=O)Br" }, { 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 { 54, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "291.00072" } }, count { heavy-atom 17, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }