PC-Compounds ::= { { id { id cid 70784819 }, 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 }, element { 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, 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, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 11, 11, 12, 12, 13, 14, 14, 14, 15, 16, 16, 17, 17, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25 }, aid2 { 10, 5, 7, 10, 6, 8, 12, 15, 16, 19, 6, 9, 26, 11, 8, 27, 28, 29, 30, 14, 31, 32, 15, 13, 33, 13, 34, 35, 36, 37, 38, 17, 18, 20, 18, 39, 40, 41, 42, 43, 21, 22, 23, 44, 24, 45, 25, 46, 25, 47, 48 }, order { double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, double, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 5, above 2, top 6, bottom 9, below 26, 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 }, conformers { { x { { 74323, 10, -4 }, { 82983, 10, -4 }, { 100303, 10, -4 }, { 56527, 10, -4 }, { 91643, 10, -4 }, { 100303, 10, -4 }, { 82983, 10, -4 }, { 91643, 10, -4 }, { 91643, 10, -4 }, { 74323, 10, -4 }, { 109766, 10, -4 }, { 109766, 10, -4 }, { 115602, 10, -4 }, { 100303, 10, -4 }, { 65662, 10, -4 }, { 49836, 10, -4 }, { 64617, 10, -4 }, { 54836, 10, -4 }, { 54448, 10, -4 }, { 3989, 10, -3 }, { 35823, 10, -4 }, { 34013, 10, -4 }, { 25878, 10, -4 }, { 24067, 10, -4 }, { 2, 10, 0 }, { 86274, 10, -4 }, { 80862, 10, -4 }, { 76877, 10, -4 }, { 95628, 10, -4 }, { 87658, 10, -4 }, { 85537, 10, -4 }, { 89523, 10, -4 }, { 111692, 10, -4 }, { 111692, 10, -4 }, { 121802, 10, -4 }, { 97203, 10, -4 }, { 105673, 10, -4 }, { 103403, 10, -4 }, { 69225, 10, -4 }, { 52314, 10, -4 }, { 48383, 10, -4 }, { 53159, 10, -4 }, { 60512, 10, -4 }, { 39467, 10, -4 }, { 36534, 10, -4 }, { 23356, 10, -4 }, { 20423, 10, -4 }, { 13834, 10, -4 } }, y { { -125, 10, -2 }, { 25, 10, -2 }, { 125, 10, -2 }, { -1567, 10, -4 }, { -25, 10, -2 }, { 25, 10, -2 }, { 125, 10, -2 }, { 175, 10, -2 }, { -125, 10, -2 }, { -25, 10, -2 }, { -547, 10, -4 }, { 15547, 10, -4 }, { 75, 10, -2 }, { -175, 10, -2 }, { 25, 10, -2 }, { 5864, 10, -4 }, { 12445, 10, -4 }, { 14524, 10, -4 }, { -11349, 10, -4 }, { 4819, 10, -4 }, { -4317, 10, -4 }, { 12909, 10, -4 }, { -5362, 10, -4 }, { 11864, 10, -4 }, { 2728, 10, -4 }, { -56, 10, -2 }, { 18326, 10, -4 }, { 11423, 10, -4 }, { 2225, 10, -3 }, { 2225, 10, -3 }, { -11423, 10, -4 }, { -18326, 10, -4 }, { -6441, 10, -4 }, { 2144, 10, -3 }, { 75, 10, -2 }, { -22869, 10, -4 }, { -206, 10, -2 }, { -12131, 10, -4 }, { 16594, 10, -4 }, { 20188, 10, -4 }, { -1006, 10, -3 }, { -17413, 10, -4 }, { -12638, 10, -4 }, { -9333, 10, -4 }, { 18573, 10, -4 }, { -11026, 10, -4 }, { 1688, 10, -3 }, { 208, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 4, 4, 5, 6, 11, 12, 15, 16, 17, 20, 20, 21, 22, 23, 24 }, aid2 { 6, 12, 15, 16, 9, 11, 13, 13, 17, 18, 18, 21, 22, 23, 24, 25, 25 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 476, 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 1 }, { 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 0 }, { 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 3 }, { 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 '00000371E07B2000000000000000000000000000000162C000003C40 0000000000005801F000001E00000000000C28C19E043E80930C1000A803357754008280203702 2008D821B864D80860F2C095B1942108608600C8C9871889C09E00000000000000000000000000 000000000000000000'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-ethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-(1-met hyl-5-phenyl-pyrrol-2-yl)methanone" }, { 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-ethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-(1-met hyl-5-phenyl-2-pyrrolyl)methanone" }, { 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-ethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl) -(1-methyl-5-phenylpyrrol-2-yl)methanone" }, { 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-ethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-(1-met hyl-5-phenylpyrrol-2-yl)methanone" }, { 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-ethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-(1-met hyl-5-phenyl-pyrrol-2-yl)methanone" }, { 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-ethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-(1-met hyl-5-phenyl-pyrrol-2-yl)methanone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C21H23N3O/c1-3-17-19-10-7-13-23(19)14-15-24(17)21 (25)20-12-11-18(22(20)2)16-8-5-4-6-9-16/h4-13,17H,3,14-15H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "VFSPPWMIIDHQSK-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 { 3, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "333.184112366" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C21H23N3O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "333.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCC1C2=CC=CN2CCN1C(=O)C3=CC=C(N3C)C4=CC=CC=C4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCC1C2=CC=CN2CCN1C(=O)C3=CC=C(N3C)C4=CC=CC=C4" }, { 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 { 302, 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 "333.184112366" } }, count { heavy-atom 25, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }