PC-Compounds ::= { { id { id cid 70290702 }, 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 }, 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, 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, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 12, 12, 12, 13, 13, 13, 14, 14, 14, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 26, 27, 27, 28, 28, 29, 29, 30 }, aid2 { 11, 15, 7, 10, 38, 11, 12, 40, 15, 17, 45, 24, 26, 8, 11, 31, 9, 32, 33, 10, 34, 35, 36, 37, 13, 15, 39, 14, 41, 42, 16, 43, 44, 18, 19, 20, 24, 21, 46, 22, 47, 23, 48, 25, 49, 25, 50, 26, 27, 51, 52, 28, 29, 53, 30, 54, 30, 55, 56 }, order { double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 7, above 3, top 8, bottom 11, below 31, parity any, type tetrahedral }, tetrahedral { center 12, above 4, top 13, bottom 15, below 39, 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, 51, 52, 53, 54, 55, 56 }, conformers { { x { { 98622, 10, -4 }, { 72641, 10, -4 }, { 116418, 10, -4 }, { 89962, 10, -4 }, { 63981, 10, -4 }, { 4666, 10, -3 }, { 107282, 10, -4 }, { 108327, 10, -4 }, { 118109, 10, -4 }, { 123109, 10, -4 }, { 98622, 10, -4 }, { 81301, 10, -4 }, { 81301, 10, -4 }, { 89962, 10, -4 }, { 72641, 10, -4 }, { 89962, 10, -4 }, { 55321, 10, -4 }, { 98622, 10, -4 }, { 81301, 10, -4 }, { 4666, 10, -3 }, { 98622, 10, -4 }, { 81301, 10, -4 }, { 38, 10, -1 }, { 55321, 10, -4 }, { 89962, 10, -4 }, { 38, 10, -1 }, { 29061, 10, -4 }, { 29061, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 107607, 10, -4 }, { 102127, 10, -4 }, { 107679, 10, -4 }, { 116193, 10, -4 }, { 123773, 10, -4 }, { 128125, 10, -4 }, { 127257, 10, -4 }, { 117707, 10, -4 }, { 81301, 10, -4 }, { 89962, 10, -4 }, { 79181, 10, -4 }, { 75196, 10, -4 }, { 92082, 10, -4 }, { 96067, 10, -4 }, { 63981, 10, -4 }, { 103991, 10, -4 }, { 75932, 10, -4 }, { 4666, 10, -3 }, { 103991, 10, -4 }, { 75932, 10, -4 }, { 6069, 10, -3 }, { 89962, 10, -4 }, { 29132, 10, -4 }, { 29132, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 } }, y { { -2327, 10, -4 }, { -27327, 10, -4 }, { -13259, 10, -4 }, { -17327, 10, -4 }, { -12327, 10, -4 }, { -32327, 10, -4 }, { -17327, 10, -4 }, { -27272, 10, -4 }, { -29351, 10, -4 }, { -20691, 10, -4 }, { -12327, 10, -4 }, { -12327, 10, -4 }, { -2327, 10, -4 }, { 2673, 10, -4 }, { -17327, 10, -4 }, { 12673, 10, -4 }, { -17327, 10, -4 }, { 17673, 10, -4 }, { 17673, 10, -4 }, { -12327, 10, -4 }, { 27673, 10, -4 }, { 27673, 10, -4 }, { -17327, 10, -4 }, { -27327, 10, -4 }, { 32673, 10, -4 }, { -27327, 10, -4 }, { -1198, 10, -3 }, { -32673, 10, -4 }, { -17118, 10, -4 }, { -27535, 10, -4 }, { -11135, 10, -4 }, { -27272, 10, -4 }, { -33438, 10, -4 }, { -35248, 10, -4 }, { -31873, 10, -4 }, { -24335, 10, -4 }, { -16083, 10, -4 }, { -7195, 10, -4 }, { -18527, 10, -4 }, { -23527, 10, -4 }, { 3499, 10, -4 }, { -3403, 10, -4 }, { -3153, 10, -4 }, { 375, 10, -3 }, { -6127, 10, -4 }, { 14573, 10, -4 }, { 14573, 10, -4 }, { -6127, 10, -4 }, { 30773, 10, -4 }, { 30773, 10, -4 }, { -30427, 10, -4 }, { 38873, 10, -4 }, { -578, 10, -3 }, { -38873, 10, -4 }, { -13998, 10, -4 }, { -30656, 10, -4 } }, style { annotation { aromatic, aromatic, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 7, 12, 16, 16, 17, 17, 18, 19, 20, 21, 22, 23, 23, 26, 27, 28, 29 }, aid2 { 24, 26, 11, 13, 18, 19, 20, 24, 21, 22, 23, 25, 25, 26, 27, 28, 29, 30, 30 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 578, 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 "2021.05.07" }, 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 "2021.05.07" }, value ival 3 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 "2021.05.07" }, value binary '00000371E07BB0000000000000000000000000000001600000003C60 80000000000000B1F400001E00100000000C28C19E043CC0F2C81000A803357754008280203112 2008D8A1B874980860F2C091B1942008609600C8C8071889808E00000000000200000000000000 040000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-[3-phenyl-1-(3-quinolylcarbamoyl)propyl]pyrrolidine-2-ca rboxamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-[1-oxo-4-phenyl-1-(3-quinolinylamino)butan-2-yl]-2-pyrro lidinecarboxamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-[1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl] pyrrolidine-2-carboxamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-[1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]pyrroli dine-2-carboxamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-[1-oxidanylidene-4-phenyl-1-(quinolin-3-ylamino)butan-2- yl]pyrrolidine-2-carboxamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-[3-phenyl-1-(3-quinolylcarbamoyl)propyl]pyrrolidine-2-ca rboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C24H26N4O2/c29-23(21-11-6-14-25-21)28-22(13-12-17 -7-2-1-3-8-17)24(30)27-19-15-18-9-4-5-10-20(18)26-16-19/h1-5,7-10,15-16,21-22, 25H,6,11-14H2,(H,27,30)(H,28,29)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "GKBPWWIVMHEDFS-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 32, 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 "402.20557608" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C24H26N4O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "402.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CC(NC1)C(=O)NC(CCC2=CC=CC=C2)C(=O)NC3=CC4=CC=CC=C4N=C3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CC(NC1)C(=O)NC(CCC2=CC=CC=C2)C(=O)NC3=CC4=CC=CC=C4N=C3" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 831, 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 "402.20557608" } }, count { heavy-atom 30, 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 } } }