PC-Compound ::= { id { id cid 6376860 }, 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, 58, 59, 60, 61, 62 }, element { o, o, o, o, o, 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, 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, h, h, h, h }, charge { { aid 3, value -1 }, { aid 7, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 24, 24, 25, 25, 26, 26, 26, 27, 27, 28, 28, 30, 30, 30, 31, 31, 31, 32, 32, 32 }, aid2 { 13, 14, 15, 23, 26, 29, 32, 8, 9, 13, 10, 16, 17, 38, 11, 12, 33, 10, 34, 35, 36, 37, 14, 15, 18, 19, 14, 20, 42, 43, 44, 39, 40, 41, 21, 45, 22, 46, 24, 25, 23, 47, 23, 48, 27, 49, 28, 50, 30, 31, 51, 29, 52, 29, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62 }, order { double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 6, top 11, bottom 12, below 33, parity any, type tetrahedral }, planar { left 11, ltop 8, lbottom 14, right 15, rtop 3, rbottom 20, parity same, type planar } }, 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, 58, 59, 60, 61, 62 }, conformers { { x { { 53176, 10, -4 }, { 74931, 10, -4 }, { 83733, 10, -4 }, { 64053, 10, -4 }, { 11138, 10, -3 }, { 55963, 10, -4 }, { 29511, 10, -4 }, { 64053, 10, -4 }, { 46453, 10, -4 }, { 39021, 10, -4 }, { 72144, 10, -4 }, { 64053, 10, -4 }, { 59053, 10, -4 }, { 69053, 10, -4 }, { 81654, 10, -4 }, { 2, 10, 0 }, { 2642, 10, -3 }, { 55393, 10, -4 }, { 72714, 10, -4 }, { 89086, 10, -4 }, { 55393, 10, -4 }, { 72714, 10, -4 }, { 64053, 10, -4 }, { 98596, 10, -4 }, { 87006, 10, -4 }, { 55393, 10, -4 }, { 106028, 10, -4 }, { 94438, 10, -4 }, { 103948, 10, -4 }, { 55393, 10, -4 }, { 46733, 10, -4 }, { 12089, 10, -3 }, { 5648, 10, -3 }, { 41567, 10, -4 }, { 49363, 10, -4 }, { 43907, 10, -4 }, { 3611, 10, -3 }, { 31426, 10, -4 }, { 32317, 10, -4 }, { 24504, 10, -4 }, { 20524, 10, -4 }, { 18084, 10, -4 }, { 14103, 10, -4 }, { 21916, 10, -4 }, { 50024, 10, -4 }, { 78083, 10, -4 }, { 50024, 10, -4 }, { 78083, 10, -4 }, { 99885, 10, -4 }, { 8111, 10, -3 }, { 60762, 10, -4 }, { 111924, 10, -4 }, { 93149, 10, -4 }, { 49193, 10, -4 }, { 55393, 10, -4 }, { 61593, 10, -4 }, { 49833, 10, -4 }, { 41363, 10, -4 }, { 43633, 10, -4 }, { 118975, 10, -4 }, { 126787, 10, -4 }, { 122806, 10, -4 } }, y { { 36202, 10, -4 }, { 36202, 10, -4 }, { 573, 10, -3 }, { -27276, 10, -4 }, { 42276, 10, -4 }, { 18601, 10, -4 }, { 19112, 10, -4 }, { 12724, 10, -4 }, { 15511, 10, -4 }, { 22202, 10, -4 }, { 18601, 10, -4 }, { 2724, 10, -4 }, { 28112, 10, -4 }, { 28112, 10, -4 }, { 15511, 10, -4 }, { 16022, 10, -4 }, { 28623, 10, -4 }, { -2276, 10, -4 }, { -2276, 10, -4 }, { 22202, 10, -4 }, { -12276, 10, -4 }, { -12276, 10, -4 }, { -17276, 10, -4 }, { 19112, 10, -4 }, { 31984, 10, -4 }, { -32276, 10, -4 }, { 25804, 10, -4 }, { 38675, 10, -4 }, { 35585, 10, -4 }, { -42276, 10, -4 }, { -27276, 10, -4 }, { 39186, 10, -4 }, { 8865, 10, -4 }, { 11694, 10, -4 }, { 10037, 10, -4 }, { 2602, 10, -3 }, { 27677, 10, -4 }, { 13216, 10, -4 }, { 30539, 10, -4 }, { 3452, 10, -3 }, { 26707, 10, -4 }, { 21919, 10, -4 }, { 14106, 10, -4 }, { 10126, 10, -4 }, { 824, 10, -4 }, { 824, 10, -4 }, { -15376, 10, -4 }, { -15376, 10, -4 }, { 13048, 10, -4 }, { 339, 10, -2 }, { -35376, 10, -4 }, { 23888, 10, -4 }, { 4474, 10, -3 }, { -42276, 10, -4 }, { -48476, 10, -4 }, { -42276, 10, -4 }, { -21907, 10, -4 }, { -24176, 10, -4 }, { -32646, 10, -4 }, { 3329, 10, -3 }, { 3727, 10, -3 }, { 45083, 10, -4 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 12, 12, 18, 19, 20, 20, 21, 22, 24, 25, 27, 28 }, aid2 { 33, 18, 19, 21, 22, 24, 25, 23, 23, 27, 28, 29, 29 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value fval { 688, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 8 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value binary '00000371E07B3800000000000000000000000000000160000000306000 000000000000014000001E00100000000C3CE19806320683C004008802A1521000820800202000 0888818E0CC80C663A84B13B963828E4D61188A9079CF8AF8E2000000000000000400000000000 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "(E)-[1-[2-(dimethylammonio)ethyl]-2-(4-isopropoxyphenyl)-4,5 -dioxo-pyrrolidin-3-ylidene]-(4-methoxyphenyl)methanolate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "(E)-[1-[2-(dimethylammonio)ethyl]-4,5-dioxo-2-(4-propan-2-yl oxyphenyl)-3-pyrrolidinylidene]-(4-methoxyphenyl)methanolate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "(E)-[1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxo-2-(4-propan-2- yloxyphenyl)pyrrolidin-3-ylidene]-(4-methoxyphenyl)methanolate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "(E)-[1-[2-(dimethylazaniumyl)ethyl]-4,5-bis(oxidanylidene)-2 -(4-propan-2-yloxyphenyl)pyrrolidin-3-ylidene]-(4-methoxyphenyl)methanolate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "(E)-[1-[2-(dimethylammonio)ethyl]-2-(4-isopropoxyphenyl)-4,5 -diketo-pyrrolidin-3-ylidene]-(4-methoxyphenyl)methanolate" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "InChI=1S/C25H30N2O5/c1-16(2)32-20-12-6-17(7-13-20)22-21(23(2 8)18-8-10-19(31-5)11-9-18)24(29)25(30)27(22)15-14-26(3)4/h6-13,16,22,28H,14-15 H2,1-5H3/b23-21+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "MODPOOCCSPIEAP-XTQSDGFTSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2011.09.13" }, value fval { 38, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 438215472, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C25H30N2O5" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 4385161, 10, -4 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CC(C)OC1=CC=C(C=C1)C2C(=C(C3=CC=C(C=C3)OC)[O-])C(=O)C(=O)N2C C[NH+](C)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CC(C)OC1=CC=C(C=C1)C2/C(=C(/C3=CC=C(C=C3)OC)\[O-])/C(=O)C(=O )N2CC[NH+](C)C" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value fval { 833, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 438215472, 10, -6 } } }, count { heavy-atom 32, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }