PC-Compounds ::= { { id { id cid 107780 }, 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, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68 }, element { o, o, o, n, 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, 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, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 16, 16, 17, 18, 18, 19, 20, 21, 21, 21, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 29, 30, 30, 31, 31, 32, 32, 33, 34, 34, 34, 36, 37, 37, 37 }, aid2 { 15, 21, 20, 8, 36, 9, 10, 13, 11, 12, 14, 17, 20, 52, 35, 36, 35, 11, 38, 39, 12, 40, 41, 42, 43, 44, 45, 15, 16, 46, 47, 48, 18, 17, 49, 19, 19, 50, 51, 22, 53, 54, 55, 26, 27, 24, 25, 30, 28, 29, 31, 34, 28, 56, 29, 57, 58, 59, 33, 60, 32, 61, 33, 35, 62, 63, 64, 65, 37, 66, 67, 68 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, 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, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68 }, conformers { { x { { 2866, 10, -3 }, { 54641, 10, -4 }, { 13475, 10, -3 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 133059, 10, -4 }, { 124968, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 2, 10, 0 }, { 71962, 10, -4 }, { 97942, 10, -4 }, { 89282, 10, -4 }, { 106603, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 97942, 10, -4 }, { 115263, 10, -4 }, { 115263, 10, -4 }, { 106603, 10, -4 }, { 106603, 10, -4 }, { 123923, 10, -4 }, { 13975, 10, -3 }, { 149695, 10, -4 }, { 56762, 10, -4 }, { 60747, 10, -4 }, { 31215, 10, -4 }, { 352, 10, -2 }, { 60747, 10, -4 }, { 56762, 10, -4 }, { 352, 10, -2 }, { 31215, 10, -4 }, { 52181, 10, -4 }, { 45981, 10, -4 }, { 39781, 10, -4 }, { 6001, 10, -3 }, { 31951, 10, -4 }, { 45981, 10, -4 }, { 68671, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 80622, 10, -4 }, { 66592, 10, -4 }, { 94651, 10, -4 }, { 80622, 10, -4 }, { 92573, 10, -4 }, { 120632, 10, -4 }, { 106603, 10, -4 }, { 112803, 10, -4 }, { 106603, 10, -4 }, { 100403, 10, -4 }, { 150343, 10, -4 }, { 155861, 10, -4 }, { 149047, 10, -4 } }, y { { 18512, 10, -4 }, { -16488, 10, -4 }, { -58512, 10, -4 }, { 28512, 10, -4 }, { 48512, 10, -4 }, { -1488, 10, -4 }, { -4242, 10, -3 }, { -56433, 10, -4 }, { 33512, 10, -4 }, { 33512, 10, -4 }, { 43512, 10, -4 }, { 43512, 10, -4 }, { 18512, 10, -4 }, { 58512, 10, -4 }, { 13512, 10, -4 }, { 13512, 10, -4 }, { 3512, 10, -4 }, { 3512, 10, -4 }, { -1488, 10, -4 }, { -11488, 10, -4 }, { 13512, 10, -4 }, { -16488, 10, -4 }, { -31488, 10, -4 }, { -26488, 10, -4 }, { -26488, 10, -4 }, { -11488, 10, -4 }, { -26488, 10, -4 }, { -16488, 10, -4 }, { -31488, 10, -4 }, { -41488, 10, -4 }, { -31488, 10, -4 }, { -41488, 10, -4 }, { -46488, 10, -4 }, { -16488, 10, -4 }, { -46488, 10, -4 }, { -49852, 10, -4 }, { -48807, 10, -4 }, { 27686, 10, -4 }, { 34589, 10, -4 }, { 34589, 10, -4 }, { 27686, 10, -4 }, { 42436, 10, -4 }, { 49338, 10, -4 }, { 49338, 10, -4 }, { 42436, 10, -4 }, { 58512, 10, -4 }, { 64712, 10, -4 }, { 58512, 10, -4 }, { 16612, 10, -4 }, { 412, 10, -4 }, { -7688, 10, -4 }, { 1612, 10, -4 }, { 18882, 10, -4 }, { 10412, 10, -4 }, { 8143, 10, -4 }, { -5288, 10, -4 }, { -29588, 10, -4 }, { -13388, 10, -4 }, { -37688, 10, -4 }, { -44588, 10, -4 }, { -28388, 10, -4 }, { -52688, 10, -4 }, { -16488, 10, -4 }, { -10288, 10, -4 }, { -16488, 10, -4 }, { -54973, 10, -4 }, { -48159, 10, -4 }, { -42641, 10, -4 } }, 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 }, aid1 { 3, 3, 7, 7, 8, 13, 13, 15, 16, 17, 18, 22, 22, 23, 23, 24, 24, 25, 26, 27, 30, 31, 32 }, aid2 { 8, 36, 35, 36, 35, 15, 16, 18, 17, 19, 19, 26, 27, 25, 30, 28, 29, 31, 28, 29, 33, 32, 33 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 739, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 7 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 6 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value binary '00000371E07BB0000000000000000000000000000001600000003C60 C100000000000001D400001E00140000000C0CC19B0633D687D81400A902277276008288092522 A02988213F6CD88E6EB2C4FDDB95312864D513D8E987B8C8C08EC0400200041010008080040008 202000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-4-[2-methyl -4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-[4-methoxy-3-(4-methyl-1-piperazinyl)phenyl]-4-[2-methyl -4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-4-[2 -methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-4-[2-methyl -4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-4-[2-methyl -4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-[4-methoxy-3-(4-methylpiperazino)phenyl]-4-[2-methyl-4-( 5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C29H31N5O3/c1-19-17-23(28-30-20(2)37-32-28)9-11-2 5(19)21-5-7-22(8-6-21)29(35)31-24-10-12-27(36-4)26(18-24)34-15-13-33(3)14-16-3 4/h5-12,17-18H,13-16H2,1-4H3,(H,31,35)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "YDBCEBYHYKAFRX-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 49, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "497.24268987" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C29H31N5O3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "497.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=C(C=CC(=C1)C2=NOC(=N2)C)C3=CC=C(C=C3)C(=O)NC4=CC(=C(C= C4)OC)N5CCN(CC5)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=C(C=CC(=C1)C2=NOC(=N2)C)C3=CC=C(C=C3)C(=O)NC4=CC(=C(C= C4)OC)N5CCN(CC5)C" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 837, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "497.24268987" } }, count { heavy-atom 37, 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 } } }