PC-Compounds ::= { { id { id cid 64748623 }, 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 }, element { cl, o, o, o, n, n, 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 }, charge { { aid 3, value -1 }, { aid 6, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 16, 16, 17, 17, 18, 19, 20, 20, 21 }, aid2 { 18, 15, 6, 6, 9, 15, 34, 19, 8, 10, 13, 22, 9, 23, 24, 11, 25, 12, 26, 27, 12, 28, 29, 30, 31, 14, 32, 33, 35, 36, 37, 16, 17, 18, 19, 38, 20, 21, 21, 39, 40 }, order { single, double, single, 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, double, double, single, single, single, double, single, single } }, stereo { tetrahedral { center 7, above 8, top 10, bottom 13, below 22, parity any, type tetrahedral }, tetrahedral { center 9, above 5, top 8, bottom 11, below 25, parity any, 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 }, conformers { { x { { 2, 10, 0 }, { 2866, 10, -3 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 31215, 10, -4 }, { 352, 10, -2 }, { 5135, 10, -3 }, { 49966, 10, -4 }, { 41996, 10, -4 }, { 56762, 10, -4 }, { 60747, 10, -4 }, { 60747, 10, -4 }, { 56762, 10, -4 }, { 22554, 10, -4 }, { 2654, 10, -3 }, { 5135, 10, -3 }, { 3486, 10, -3 }, { 2866, 10, -3 }, { 2246, 10, -3 }, { 5135, 10, -3 }, { 23291, 10, -4 }, { 3732, 10, -3 } }, y { { -125, 10, -2 }, { 25, 10, -2 }, { -425, 10, -2 }, { -275, 10, -2 }, { 25, 10, -2 }, { -325, 10, -2 }, { 275, 10, -2 }, { 175, 10, -2 }, { 125, 10, -2 }, { 325, 10, -2 }, { 175, 10, -2 }, { 275, 10, -2 }, { 325, 10, -2 }, { 425, 10, -2 }, { -25, 10, -2 }, { -125, 10, -2 }, { -175, 10, -2 }, { -175, 10, -2 }, { -275, 10, -2 }, { -275, 10, -2 }, { -325, 10, -2 }, { 337, 10, -2 }, { 18577, 10, -4 }, { 11674, 10, -4 }, { 94, 10, -2 }, { 3725, 10, -3 }, { 3725, 10, -3 }, { 11674, 10, -4 }, { 18577, 10, -4 }, { 26423, 10, -4 }, { 33326, 10, -4 }, { 33577, 10, -4 }, { 26674, 10, -4 }, { -6, 10, -2 }, { 425, 10, -2 }, { 487, 10, -2 }, { 425, 10, -2 }, { -144, 10, -2 }, { -306, 10, -2 }, { -387, 10, -2 } }, style { annotation { wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 9, 16, 16, 17, 18, 19, 20 }, aid2 { 13, 5, 17, 18, 19, 20, 21, 21 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.05.21" }, 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 { 386, 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 3 }, { 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 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 '00000371E07330000400000000000000000000000000000000003060 00000000000000010000001E02140000000D2AC1982432C082D040008902255253008200002407 002888810866CA08203281979184210860960088CD871C88808E00004040000100000000808000 020000000000000000'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-chloro-N-(3-ethylcyclohexyl)-5-nitro-benzamide" }, { 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-chloro-N-(3-ethylcyclohexyl)-5-nitrobenzamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-chloro-N-(3-ethylcyclohexyl)-5-nitrobenzamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-chloro-N-(3-ethylcyclohexyl)-5-nitrobenzamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-chloranyl-N-(3-ethylcyclohexyl)-5-nitro-benzamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-chloro-N-(3-ethylcyclohexyl)-5-nitro-benzamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C15H19ClN2O3/c1-2-10-4-3-5-11(8-10)17-15(19)13-9- 12(18(20)21)6-7-14(13)16/h6-7,9-11H,2-5,8H2,1H3,(H,17,19)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "XWFFUDHJUXPTCM-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 { 44, 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 "310.1084202" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C15H19ClN2O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "310.77" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCC1CCCC(C1)NC(=O)C2=C(C=CC(=C2)[N+](=O)[O-])Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCC1CCCC(C1)NC(=O)C2=C(C=CC(=C2)[N+](=O)[O-])Cl" }, { 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 { 749, 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 "310.1084202" } }, count { heavy-atom 21, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }