PC-Compounds ::= { { id { id cid 16192386 }, 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 }, element { o, o, 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, 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, 3, 4, 4, 4, 5, 5, 5, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 25, 26, 27, 28, 28, 28, 29, 29, 29 }, aid2 { 12, 15, 15, 7, 9, 15, 8, 10, 38, 6, 14, 17, 13, 8, 30, 31, 32, 33, 12, 34, 35, 11, 36, 37, 13, 14, 39, 40, 16, 41, 18, 19, 21, 22, 20, 42, 23, 43, 24, 28, 26, 44, 27, 45, 24, 46, 47, 26, 27, 29, 48, 49, 50, 51, 52, 53, 54, 55 }, order { single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, double, single, double, single, single, single, single, single, single, single, double, single, double, single, single, double, 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 }, conformers { { x { { 116177, 10, -4 }, { 108086, 10, -4 }, { 99996, 10, -4 }, { 73544, 10, -4 }, { 43511, 10, -4 }, { 40421, 10, -4 }, { 90486, 10, -4 }, { 83054, 10, -4 }, { 103086, 10, -4 }, { 66112, 10, -4 }, { 56602, 10, -4 }, { 113086, 10, -4 }, { 48511, 10, -4 }, { 53511, 10, -4 }, { 108086, 10, -4 }, { 48511, 10, -4 }, { 37634, 10, -4 }, { 39851, 10, -4 }, { 57172, 10, -4 }, { 39851, 10, -4 }, { 27688, 10, -4 }, { 41701, 10, -4 }, { 57172, 10, -4 }, { 48511, 10, -4 }, { 25878, 10, -4 }, { 2181, 10, -3 }, { 35823, 10, -4 }, { 31191, 10, -4 }, { 2, 10, 0 }, { 93396, 10, -4 }, { 856, 10, -2 }, { 80143, 10, -4 }, { 8794, 10, -3 }, { 97022, 10, -4 }, { 103734, 10, -4 }, { 63201, 10, -4 }, { 70998, 10, -4 }, { 72254, 10, -4 }, { 112438, 10, -4 }, { 119151, 10, -4 }, { 57156, 10, -4 }, { 34482, 10, -4 }, { 62541, 10, -4 }, { 25167, 10, -4 }, { 47867, 10, -4 }, { 62541, 10, -4 }, { 48511, 10, -4 }, { 15644, 10, -4 }, { 38345, 10, -4 }, { 28091, 10, -4 }, { 25822, 10, -4 }, { 34291, 10, -4 }, { 25016, 10, -4 }, { 16356, 10, -4 }, { 14984, 10, -4 } }, y { { 1115, 10, -4 }, { 16993, 10, -4 }, { 1115, 10, -4 }, { 604, 10, -4 }, { 6514, 10, -4 }, { -2997, 10, -4 }, { 4206, 10, -4 }, { -2486, 10, -4 }, { -8395, 10, -4 }, { -6087, 10, -4 }, { -2997, 10, -4 }, { -8395, 10, -4 }, { -8875, 10, -4 }, { 6514, 10, -4 }, { 6993, 10, -4 }, { -18874, 10, -4 }, { 14604, 10, -4 }, { -23874, 10, -4 }, { -23874, 10, -4 }, { -33874, 10, -4 }, { 13559, 10, -4 }, { 23739, 10, -4 }, { -33874, 10, -4 }, { -38874, 10, -4 }, { 30784, 10, -4 }, { 21649, 10, -4 }, { 3183, 10, -3 }, { -38874, 10, -4 }, { 38874, 10, -4 }, { 968, 10, -3 }, { 8023, 10, -4 }, { -796, 10, -3 }, { -6303, 10, -4 }, { -9684, 10, -4 }, { -14561, 10, -4 }, { -11561, 10, -4 }, { -9904, 10, -4 }, { 6669, 10, -4 }, { -14561, 10, -4 }, { -9684, 10, -4 }, { 1153, 10, -3 }, { -20775, 10, -4 }, { -20775, 10, -4 }, { 7895, 10, -4 }, { 24388, 10, -4 }, { -36974, 10, -4 }, { -45075, 10, -4 }, { 21001, 10, -4 }, { 37494, 10, -4 }, { -33505, 10, -4 }, { -41974, 10, -4 }, { -44244, 10, -4 }, { 42519, 10, -4 }, { 4389, 10, -3 }, { 3523, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 6, 11, 11, 16, 16, 17, 17, 18, 19, 20, 21, 22, 23, 25, 25 }, aid2 { 6, 14, 13, 13, 14, 18, 19, 21, 22, 20, 23, 24, 26, 27, 24, 26, 27 } } } } } }, 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 { 537, 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 4 }, { 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 7 }, { 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 '00000371E07BB000000000000000000000000000000162C000003060 0000000000000001D000001E00180000000C08E19E063EC893C80400AA0334675C009204203182 001898A02864980A60E2C0D1D19DA408609E00D8C8071080C00E08000200000000001000040000 000000000000000000'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 "3-[2-[[3-(m-tolyl)-1-(p-tolyl)pyrazol-4-yl]methylamino]eth yl]oxazolidin-2-one" }, { 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 "3-[2-[[3-(3-methylphenyl)-1-(4-methylphenyl)-4-pyrazolyl]m ethylamino]ethyl]-2-oxazolidinone" }, { 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 "3-[2-[[3-(3-methylphenyl)-1-(4-methylphenyl)pyrazol-4-yl]m ethylamino]ethyl]-1,3-oxazolidin-2-one" }, { 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 "3-[2-[[3-(3-methylphenyl)-1-(4-methylphenyl)pyrazol-4-yl]m ethylamino]ethyl]-1,3-oxazolidin-2-one" }, { 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 "3-[2-[[3-(3-methylphenyl)-1-(4-methylphenyl)pyrazol-4-yl]m ethylamino]ethyl]-1,3-oxazolidin-2-one" }, { 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 "3-[2-[[3-(m-tolyl)-1-(p-tolyl)pyrazol-4-yl]methylamino]eth yl]oxazolidin-2-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C23H26N4O2/c1-17-6-8-21(9-7-17)27-16-20(15-24-10- 11-26-12-13-29-23(26)28)22(25-27)19-5-3-4-18(2)14-19/h3-9,14,16,24H,10-13,15H2 ,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "GDGUXBRKAQITSV-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 { 33, 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 "390.20557608" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C23H26N4O2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "390.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=CC=C(C=C1)N2C=C(C(=N2)C3=CC=CC(=C3)C)CNCCN4CCOC4=O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=CC=C(C=C1)N2C=C(C(=N2)C3=CC=CC(=C3)C)CNCCN4CCOC4=O" }, { 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 { 594, 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 "390.20557608" } }, count { heavy-atom 29, 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 } } }