PC-Compounds ::= { { id { id cid 6552076 }, 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 }, element { cl, o, o, o, 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, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 18, 18, 19, 19, 20, 20, 22, 22, 23, 23, 25, 25, 26, 26, 27, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 33, 35, 35, 35 }, aid2 { 34, 17, 33, 17, 21, 35, 21, 7, 9, 18, 11, 24, 24, 10, 12, 13, 11, 14, 17, 36, 37, 15, 19, 16, 20, 21, 38, 39, 16, 22, 23, 29, 30, 25, 40, 26, 41, 27, 42, 28, 43, 27, 44, 28, 45, 46, 47, 31, 48, 32, 49, 34, 50, 34, 51, 52, 53, 54, 55, 56, 57 }, order { single, single, single, double, single, single, double, single, single, single, single, single, triple, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 9, top 11, bottom 14, below 17, parity clockwise, 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, 57 }, conformers { { x { { 2, 10, 0 }, { 78907, 10, -4 }, { 91508, 10, -4 }, { 95197, 10, -4 }, { 100265, 10, -4 }, { 59126, 10, -4 }, { 62216, 10, -4 }, { 5046, 10, -3 }, { 67216, 10, -4 }, { 75306, 10, -4 }, { 72216, 10, -4 }, { 59126, 10, -4 }, { 75306, 10, -4 }, { 81184, 10, -4 }, { 62216, 10, -4 }, { 72216, 10, -4 }, { 81998, 10, -4 }, { 49344, 10, -4 }, { 48972, 10, -4 }, { 8546, 10, -3 }, { 91129, 10, -4 }, { 55366, 10, -4 }, { 79066, 10, -4 }, { 56338, 10, -4 }, { 41942, 10, -4 }, { 9249, 10, -3 }, { 45161, 10, -4 }, { 89271, 10, -4 }, { 42653, 10, -4 }, { 46254, 10, -4 }, { 32872, 10, -4 }, { 36472, 10, -4 }, { 85599, 10, -4 }, { 29782, 10, -4 }, { 105142, 10, -4 }, { 71568, 10, -4 }, { 78281, 10, -4 }, { 82893, 10, -4 }, { 75612, 10, -4 }, { 47124, 10, -4 }, { 87308, 10, -4 }, { 5735, 10, -3 }, { 77082, 10, -4 }, { 35883, 10, -4 }, { 98549, 10, -4 }, { 4103, 10, -3 }, { 93402, 10, -4 }, { 44569, 10, -4 }, { 50402, 10, -4 }, { 28723, 10, -4 }, { 34556, 10, -4 }, { 80991, 10, -4 }, { 89747, 10, -4 }, { 90206, 10, -4 }, { 104494, 10, -4 }, { 111308, 10, -4 }, { 10579, 10, -3 } }, y { { -10028, 10, -4 }, { -18653, 10, -4 }, { -12233, 10, -4 }, { -3802, 10, -4 }, { 9401, 10, -4 }, { -1711, 10, -4 }, { -11222, 10, -4 }, { -27402, 10, -4 }, { 4166, 10, -4 }, { -1711, 10, -4 }, { -11222, 10, -4 }, { 10044, 10, -4 }, { 10044, 10, -4 }, { 6379, 10, -4 }, { 19555, 10, -4 }, { 19555, 10, -4 }, { -9143, 10, -4 }, { -379, 10, -3 }, { 7722, 10, -4 }, { 7722, 10, -4 }, { 5334, 10, -4 }, { 27402, 10, -4 }, { 27402, 10, -4 }, { -19312, 10, -4 }, { 15409, 10, -4 }, { 15409, 10, -4 }, { 25315, 10, -4 }, { 25315, 10, -4 }, { 3641, 10, -4 }, { -133, 10, -2 }, { 1562, 10, -4 }, { -15379, 10, -4 }, { -26085, 10, -4 }, { -7949, 10, -4 }, { -4847, 10, -4 }, { -17388, 10, -4 }, { -12511, 10, -4 }, { 12339, 10, -4 }, { 9097, 10, -4 }, { 1804, 10, -4 }, { 1804, 10, -4 }, { 33276, 10, -4 }, { 33276, 10, -4 }, { 14096, 10, -4 }, { 14096, 10, -4 }, { 29939, 10, -4 }, { 29939, 10, -4 }, { 9538, 10, -4 }, { -17908, 10, -4 }, { 6169, 10, -4 }, { -21276, 10, -4 }, { -30233, 10, -4 }, { -30692, 10, -4 }, { -21936, 10, -4 }, { -11013, 10, -4 }, { -5495, 10, -4 }, { 1319, 10, -4 } }, style { annotation { wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 10, 12, 12, 13, 13, 15, 16, 18, 18, 19, 20, 22, 23, 25, 26, 29, 30, 31, 32 }, aid2 { 14, 15, 19, 16, 20, 22, 23, 29, 30, 25, 26, 27, 28, 27, 28, 31, 32, 34, 34 } } } } } }, 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 { 859, 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 7 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 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 "2021.05.07" }, value binary '00000371E07B38000400000000000000000000000001E20000003060 C0000000000060015000001E02080000000E8AC1982633C882000400980224D248008204002107 0018880108668808203AC1D391842008668000C8C807FFC8F08F80004000001000000000800000 200001200009000000'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 "methyl (4'S)-2'-(4-chlorophenyl)-1'-cyano-4 '-(2-methoxy-2-oxo-ethyl)spiro[fluorene-9,3'-pyrazolidine]-4'-carboxylate" }, { 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 "(4'S)-2'-(4-chlorophenyl)-1'-cyano-4 '-(2-methoxy-2-oxoethyl)-4'-spiro[fluorene-9,3'-pyrazolidine]carboxylic acid methyl ester" }, { 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 "methyl (4'S)-2'-(4-chlorophenyl)-1'-cyano-4'-(2-methoxy-2 -oxoethyl)spiro[fluorene-9,3'-pyrazolidine]-4'-carboxylate" }, { 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 "methyl (4'S)-2'-(4-chlorophenyl)-1'-cyano-4 '-(2-methoxy-2-oxoethyl)spiro[fluorene-9,3'-pyrazolidine]-4'-carboxylate" }, { 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 "methyl (4'S)-2'-(4-chlorophenyl)-1'-cyano-4 '-(2-methoxy-2-oxidanylidene-ethyl)spiro[fluorene-9,3'-pyrazolidine]-4 '-carboxylate" }, { 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 "(4'S)-2'-(4-chlorophenyl)-1'-cyano-4 '-(2-keto-2-methoxy-ethyl)spiro[fluorene-9,3'-pyrazolidine]-4'-carboxylic acid methyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C27H22ClN3O4/c1-34-24(32)15-26(25(33)35-2)16-30(1 7-29)31(19-13-11-18(28)12-14-19)27(26)22-9-5-3-7-20(22)21-8-4-6-10-23(21)27/h3 -14H,15-16H2,1-2H3/t26-/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "MELXVKLJUAWSEL-AREMUKBSSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 52, 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 "487.1298839" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C27H22ClN3O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "487.9" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC(=O)CC1(CN(N(C12C3=CC=CC=C3C4=CC=CC=C24)C5=CC=C(C=C5)Cl )C#N)C(=O)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC(=O)C[C@@]1(CN(N(C12C3=CC=CC=C3C4=CC=CC=C24)C5=CC=C(C=C 5)Cl)C#N)C(=O)OC" }, { 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 { 829, 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 "487.1298839" } }, count { heavy-atom 35, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }