PC-Compounds ::= { { id { id cid 16324405 }, 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 }, element { o, o, o, o, n, n, n, 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 }, charge { { aid 3, value -1 }, { aid 7, value 1 } } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 14, 14, 15, 15, 16, 17, 17, 18, 19, 19, 20, 21, 21, 22, 22, 23, 24, 24, 24, 25, 26, 26, 27, 27, 27 }, aid2 { 16, 26, 27, 7, 7, 8, 16, 35, 20, 24, 41, 23, 9, 11, 28, 10, 29, 30, 12, 31, 32, 13, 14, 13, 33, 34, 15, 17, 36, 18, 37, 19, 18, 38, 39, 20, 21, 22, 23, 40, 25, 42, 25, 26, 43, 44, 45, 46, 47, 48, 49, 50 }, order { double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 5, top 9, bottom 11, below 28, 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, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50 }, conformers { { x { { 63301, 10, -4 }, { 2866, 10, -3 }, { 89282, 10, -4 }, { 97942, 10, -4 }, { 80622, 10, -4 }, { 54641, 10, -4 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 98222, 10, -4 }, { 98222, 10, -4 }, { 71962, 10, -4 }, { 107282, 10, -4 }, { 107282, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 45981, 10, -4 }, { 71962, 10, -4 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 75252, 10, -4 }, { 65856, 10, -4 }, { 69841, 10, -4 }, { 69841, 10, -4 }, { 65856, 10, -4 }, { 84607, 10, -4 }, { 76636, 10, -4 }, { 85991, 10, -4 }, { 9815, 10, -3 }, { 9815, 10, -3 }, { 112639, 10, -4 }, { 112639, 10, -4 }, { 85991, 10, -4 }, { 54641, 10, -4 }, { 57932, 10, -4 }, { 41996, 10, -4 }, { 49966, 10, -4 }, { 71962, 10, -4 }, { 41306, 10, -4 }, { 33335, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 } }, y { { 7327, 10, -4 }, { -12673, 10, -4 }, { -37673, 10, -4 }, { -22673, 10, -4 }, { 7327, 10, -4 }, { -7673, 10, -4 }, { -27673, 10, -4 }, { 17327, 10, -4 }, { 22327, 10, -4 }, { 32327, 10, -4 }, { 22327, 10, -4 }, { 37327, 10, -4 }, { 32327, 10, -4 }, { 1698, 10, -3 }, { 37673, 10, -4 }, { 2327, 10, -4 }, { 22118, 10, -4 }, { 32535, 10, -4 }, { -7673, 10, -4 }, { -12673, 10, -4 }, { -12673, 10, -4 }, { -22673, 10, -4 }, { -22673, 10, -4 }, { -12673, 10, -4 }, { -27673, 10, -4 }, { -7673, 10, -4 }, { -7673, 10, -4 }, { 14227, 10, -4 }, { 23403, 10, -4 }, { 16501, 10, -4 }, { 38153, 10, -4 }, { 3125, 10, -3 }, { 42076, 10, -4 }, { 42076, 10, -4 }, { 4227, 10, -4 }, { 1078, 10, -3 }, { 43873, 10, -4 }, { 18998, 10, -4 }, { 35656, 10, -4 }, { -9573, 10, -4 }, { -1473, 10, -4 }, { -25773, 10, -4 }, { -17423, 10, -4 }, { -17423, 10, -4 }, { -33873, 10, -4 }, { -2924, 10, -4 }, { -2924, 10, -4 }, { -2304, 10, -4 }, { -4573, 10, -4 }, { -13043, 10, -4 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 11, 11, 13, 14, 15, 17, 19, 19, 20, 21, 22, 23 }, aid2 { 5, 13, 14, 15, 17, 18, 18, 20, 21, 22, 23, 25, 25 } } } } } }, 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 { 51, 10, 1 } }, { 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 6 }, { 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 '00000371E07B38000000000000000000000000000000000000003060 C0000000000000C14000001E00140000000C28E1980632C082D044008902255253008200002502 002888810864CA0A203AC0D591852188609600D8C9C71C88808E80008040001200000001008000 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 "2-(2-methoxyethylamino)-5-nitro-N-tetralin-1-yl-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-(2-methoxyethylamino)-5-nitro-N-(1,2,3,4-tetrahydronapht halen-1-yl)benzamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-(2-methoxyethylamino)-5-nitro-N-(1,2,3,4-tetrahyd ronaphthalen-1-yl)benzamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-(2-methoxyethylamino)-5-nitro-N-(1,2,3,4-tetrahydronapht halen-1-yl)benzamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-(2-methoxyethylamino)-5-nitro-N-(1,2,3,4-tetrahydronapht halen-1-yl)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-(2-methoxyethylamino)-5-nitro-N-tetralin-1-yl-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/C20H23N3O4/c1-27-12-11-21-18-10-9-15(23(25)26)13- 17(18)20(24)22-19-8-4-6-14-5-2-3-7-16(14)19/h2-3,5,7,9-10,13,19,21H,4,6,8,11-1 2H2,1H3,(H,22,24)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "KMCVDMYSVHRKIF-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 { 37, 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 "369.16885622" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C20H23N3O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "369.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "COCCNC1=C(C=C(C=C1)[N+](=O)[O-])C(=O)NC2CCCC3=CC=CC=C23" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "COCCNC1=C(C=C(C=C1)[N+](=O)[O-])C(=O)NC2CCCC3=CC=CC=C23" }, { 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 { 962, 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 "369.16885622" } }, count { heavy-atom 27, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }