PC-Compounds ::= { { id { id cid 70290699 }, 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, 11, 11, 11, 12, 12, 12, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 26, 27, 27, 28, 28, 29, 29, 30 }, aid2 { 13, 14, 7, 9, 11, 14, 17, 43, 13, 44, 45, 23, 26, 8, 13, 31, 10, 34, 35, 10, 32, 33, 36, 37, 12, 14, 38, 15, 39, 40, 16, 41, 42, 18, 19, 20, 23, 21, 46, 22, 47, 24, 48, 25, 49, 25, 50, 51, 26, 27, 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, single, double, single, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 7, above 3, top 8, bottom 13, below 31, parity any, type tetrahedral }, tetrahedral { center 11, above 3, top 12, bottom 14, below 38, 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 { { 78135, 10, -4 }, { 72641, 10, -4 }, { 89962, 10, -4 }, { 63981, 10, -4 }, { 94609, 10, -4 }, { 4666, 10, -3 }, { 91007, 10, -4 }, { 100788, 10, -4 }, { 99097, 10, -4 }, { 105788, 10, -4 }, { 81301, 10, -4 }, { 81301, 10, -4 }, { 87917, 10, -4 }, { 72641, 10, -4 }, { 89962, 10, -4 }, { 89962, 10, -4 }, { 55321, 10, -4 }, { 98622, 10, -4 }, { 81301, 10, -4 }, { 4666, 10, -3 }, { 98622, 10, -4 }, { 81301, 10, -4 }, { 55321, 10, -4 }, { 38, 10, -1 }, { 89962, 10, -4 }, { 38, 10, -1 }, { 29061, 10, -4 }, { 29061, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 84841, 10, -4 }, { 104113, 10, -4 }, { 95997, 10, -4 }, { 98872, 10, -4 }, { 106452, 10, -4 }, { 110804, 10, -4 }, { 109937, 10, -4 }, { 81301, 10, -4 }, { 79181, 10, -4 }, { 75196, 10, -4 }, { 92082, 10, -4 }, { 96067, 10, -4 }, { 63981, 10, -4 }, { 92693, 10, -4 }, { 100673, 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 { { -30142, 10, -4 }, { -18608, 10, -4 }, { -8608, 10, -4 }, { -3608, 10, -4 }, { -35495, 10, -4 }, { -23608, 10, -4 }, { -18553, 10, -4 }, { -20632, 10, -4 }, { -4541, 10, -4 }, { -11972, 10, -4 }, { -3608, 10, -4 }, { 6392, 10, -4 }, { -28064, 10, -4 }, { -8608, 10, -4 }, { 11392, 10, -4 }, { 21392, 10, -4 }, { -8608, 10, -4 }, { 26392, 10, -4 }, { 26392, 10, -4 }, { -3608, 10, -4 }, { 36392, 10, -4 }, { 36392, 10, -4 }, { -18608, 10, -4 }, { -8608, 10, -4 }, { 41392, 10, -4 }, { -18608, 10, -4 }, { -3262, 10, -4 }, { -23955, 10, -4 }, { -84, 10, -2 }, { -18816, 10, -4 }, { -17905, 10, -4 }, { -896, 10, -4 }, { 829, 10, -4 }, { -26529, 10, -4 }, { -23154, 10, -4 }, { -15616, 10, -4 }, { -7365, 10, -4 }, { -9808, 10, -4 }, { 12218, 10, -4 }, { 5315, 10, -4 }, { 5566, 10, -4 }, { 12468, 10, -4 }, { 2592, 10, -4 }, { -41392, 10, -4 }, { -34206, 10, -4 }, { 23292, 10, -4 }, { 23292, 10, -4 }, { 2592, 10, -4 }, { 39492, 10, -4 }, { 39492, 10, -4 }, { -21708, 10, -4 }, { 47592, 10, -4 }, { 2938, 10, -4 }, { -30154, 10, -4 }, { -5279, 10, -4 }, { -21937, 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, 11, 16, 16, 17, 17, 18, 19, 20, 21, 22, 24, 24, 26, 27, 28, 29 }, aid2 { 23, 26, 13, 12, 18, 19, 20, 23, 21, 22, 24, 25, 25, 26, 27, 28, 29, 30, 30 } } } } } }, 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 "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 592, 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 2 }, { 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 80000000000000B1F400001E00100000000C28C19E043CC0F3C81000A803357754008280203112 2008D821B874980860F2C091B1942008609400C8C8071889808E00000000000200000000000000 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 "1-[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 "1-[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 "1-[1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]pyrroli dine-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 "1-[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 "1-[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 "1-[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/c25-23(29)21-11-6-14-28(21)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/h1-5,7-10,15-16,21-22H ,6,11-14H2,(H2,25,29)(H,27,30)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "WMHIEAMROAXKSM-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(N(C1)C(CCC2=CC=CC=C2)C(=O)NC3=CC4=CC=CC=C4N=C3)C(=O)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CC(N(C1)C(CCC2=CC=CC=C2)C(=O)NC3=CC4=CC=CC=C4N=C3)C(=O)N" }, { 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 { 883, 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 } } }