PC-Compounds ::= { { id { id cid 70143043 }, 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 }, element { 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, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 11, 11, 11, 12, 12, 13, 14, 14, 15, 15, 15, 16, 16, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 24, 24, 25, 25, 26, 26, 27, 28, 28, 29, 30, 30, 31 }, aid2 { 10, 17, 9, 10, 33, 15, 17, 44, 29, 31, 7, 8, 12, 10, 14, 18, 19, 13, 16, 13, 17, 21, 20, 32, 34, 22, 35, 24, 36, 37, 23, 38, 25, 39, 26, 40, 22, 42, 23, 41, 43, 45, 28, 29, 27, 46, 27, 47, 48, 30, 49, 50, 31, 51, 52 }, order { double, double, single, single, single, single, single, single, single, double, single, single, double, single, double, double, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, double, double, single, single, single, single, double, single, single, single, 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 }, conformers { { x { { 45981, 10, -4 }, { 89282, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 97942, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 45981, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 89282, 10, -4 }, { 54641, 10, -4 }, { 80622, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 89282, 10, -4 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 80622, 10, -4 }, { 97942, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 40611, 10, -4 }, { 68671, 10, -4 }, { 77331, 10, -4 }, { 68671, 10, -4 }, { 91403, 10, -4 }, { 95388, 10, -4 }, { 49272, 10, -4 }, { 2866, 10, -3 }, { 4269, 10, -3 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 68671, 10, -4 }, { 75252, 10, -4 }, { 49272, 10, -4 }, { 14631, 10, -4 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 75252, 10, -4 }, { 103312, 10, -4 }, { 75252, 10, -4 }, { 89282, 10, -4 } }, y { { -2, 10, 0 }, { 5, 10, -1 }, { -2, 10, 0 }, { 2, 10, 0 }, { 5, 10, 0 }, { -4, 10, 0 }, { -35, 10, -1 }, { -35, 10, -1 }, { -1, 10, 0 }, { -25, 10, -1 }, { 5, 10, -1 }, { -5, 10, 0 }, { -5, 10, -1 }, { -4, 10, 0 }, { 25, 10, -1 }, { -5, 10, -1 }, { 1, 10, 0 }, { -4, 10, 0 }, { -25, 10, -1 }, { -55, 10, -1 }, { 1, 10, 0 }, { -5, 10, 0 }, { 5, 10, -1 }, { 35, 10, -1 }, { -35, 10, -1 }, { -2, 10, 0 }, { -25, 10, -1 }, { 4, 10, 0 }, { 4, 10, 0 }, { 5, 10, 0 }, { 55, 10, -1 }, { -531, 10, -2 }, { -231, 10, -2 }, { -81, 10, -2 }, { -369, 10, -2 }, { 19174, 10, -4 }, { 26077, 10, -4 }, { -81, 10, -2 }, { -462, 10, -2 }, { -219, 10, -2 }, { 162, 10, -2 }, { -612, 10, -2 }, { -531, 10, -2 }, { 231, 10, -2 }, { 81, 10, -2 }, { -381, 10, -2 }, { -138, 10, -2 }, { -219, 10, -2 }, { 369, 10, -2 }, { 369, 10, -2 }, { 531, 10, -2 }, { 612, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 6, 6, 7, 8, 8, 9, 9, 11, 11, 12, 14, 16, 18, 19, 20, 21, 24, 24, 25, 26, 28, 30 }, aid2 { 29, 31, 7, 12, 14, 18, 19, 13, 16, 13, 21, 20, 22, 23, 25, 26, 22, 23, 28, 29, 27, 27, 30, 31 } } } } } }, 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 { 589, 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 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 '00000371E07B30000000000000000000000000000000000000003C60 C100000000000001D400001E00100000000C08C19A043CC092C81000A802357754008280203502 2008D8A13864D80820F2C0D591842108609600C8C9871C88C08E80000040001000000000008000 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-phenyl-N-[3-(3-pyridylmethylcarbamoyl)phenyl]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 "N-[3-[oxo-(3-pyridinylmethylamino)methyl]phenyl]-2-phenylb enzamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-phenyl-N-[3-(pyridin-3-ylmethylcarbamoyl)phenyl]b enzamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-phenyl-N-[3-(pyridin-3-ylmethylcarbamoyl)phenyl]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-phenyl-N-[3-(pyridin-3-ylmethylcarbamoyl)phenyl]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-phenyl-N-[3-(3-pyridylmethylcarbamoyl)phenyl]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/C26H21N3O2/c30-25(28-18-19-8-7-15-27-17-19)21-11- 6-12-22(16-21)29-26(31)24-14-5-4-13-23(24)20-9-2-1-3-10-20/h1-17H,18H2,(H,28,3 0)(H,29,31)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "AOJZXMMLHSMBSN-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 { 41, 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 "407.16337692" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C26H21N3O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "407.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1=CC=C(C=C1)C2=CC=CC=C2C(=O)NC3=CC=CC(=C3)C(=O)NCC4=CN=CC =C4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1=CC=C(C=C1)C2=CC=CC=C2C(=O)NC3=CC=CC(=C3)C(=O)NCC4=CN=CC =C4" }, { 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 { 711, 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 "407.16337692" } }, count { heavy-atom 31, 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 } } }