PC-Compound ::= { id { id cid 441075 }, 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 }, element { o, o, n, n, 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, 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 21, 21, 22, 23 }, aid2 { 12, 37, 22, 45, 6, 10, 11, 18, 20, 7, 8, 9, 24, 7, 12, 25, 26, 27, 10, 13, 28, 11, 29, 30, 31, 32, 33, 34, 14, 35, 16, 36, 15, 17, 18, 19, 38, 39, 20, 40, 21, 22, 41, 42, 23, 43, 23, 44 }, order { 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, single, double, single, double, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single } }, stereo { tetrahedral { center 5, above 7, top 8, bottom 9, below 24, parity any, type tetrahedral }, tetrahedral { center 6, above 3, top 7, bottom 12, below 25, parity clockwise, type tetrahedral }, tetrahedral { center 8, above 5, top 13, bottom 10, below 28, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 1, top 6, bottom 14, below 35, 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 }, conformers { { x { { 628, 10, -2 }, { 89441, 10, -4 }, { 40731, 10, -4 }, { 5414, 10, -3 }, { 35731, 10, -4 }, { 4548, 10, -3 }, { 3582, 10, -3 }, { 62638, 10, -4 }, { 2, 10, 0 }, { 6005, 10, -3 }, { 25, 10, -1 }, { 5414, 10, -3 }, { 71298, 10, -4 }, { 5414, 10, -3 }, { 628, 10, -2 }, { 79958, 10, -4 }, { 4548, 10, -3 }, { 628, 10, -2 }, { 7174, 10, -3 }, { 4548, 10, -3 }, { 7174, 10, -3 }, { 808, 10, -2 }, { 808, 10, -2 }, { 37836, 10, -4 }, { 52298, 10, -4 }, { 3691, 10, -3 }, { 29646, 10, -4 }, { 61499, 10, -4 }, { 16444, 10, -4 }, { 14771, 10, -4 }, { 58445, 10, -4 }, { 66039, 10, -4 }, { 19771, 10, -4 }, { 28556, 10, -4 }, { 5414, 10, -3 }, { 71298, 10, -4 }, { 6817, 10, -3 }, { 79958, 10, -4 }, { 85328, 10, -4 }, { 4011, 10, -3 }, { 71668, 10, -4 }, { 4011, 10, -3 }, { 71668, 10, -4 }, { 86158, 10, -4 }, { 94822, 10, -4 } }, y { { -1609, 10, -4 }, { 1315, 10, -3 }, { -21667, 10, -4 }, { 33391, 10, -4 }, { -13007, 10, -4 }, { -1609, 10, -4 }, { 979, 10, -4 }, { -17184, 10, -4 }, { -25078, 10, -4 }, { -26843, 10, -4 }, { -33738, 10, -4 }, { 3391, 10, -4 }, { -12184, 10, -4 }, { 13391, 10, -4 }, { 18391, 10, -4 }, { -17184, 10, -4 }, { 18391, 10, -4 }, { 28391, 10, -4 }, { 13045, 10, -4 }, { 28391, 10, -4 }, { 33738, 10, -4 }, { 18183, 10, -4 }, { 28599, 10, -4 }, { -21242, 10, -4 }, { -6684, 10, -4 }, { 7083, 10, -4 }, { 1546, 10, -4 }, { -1109, 10, -3 }, { -19999, 10, -4 }, { -28409, 10, -4 }, { -32832, 10, -4 }, { -28448, 10, -4 }, { -37069, 10, -4 }, { -38817, 10, -4 }, { -2809, 10, -4 }, { -5984, 10, -4 }, { 1491, 10, -4 }, { -23384, 10, -4 }, { -14084, 10, -4 }, { 15291, 10, -4 }, { 6845, 10, -4 }, { 31491, 10, -4 }, { 39938, 10, -4 }, { 3172, 10, -3 }, { 16229, 10, -4 } }, style { annotation { aromatic, aromatic, wavy, wedge-down, wedge-up, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 5, 6, 8, 12, 14, 14, 15, 15, 17, 18, 19, 21, 22 }, aid2 { 18, 20, 24, 25, 13, 1, 15, 17, 18, 19, 20, 21, 22, 23, 23 } } } } } }, 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 { 443, 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 4 }, { 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 2 }, { 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 3 }, { 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 '00000371E07B30000000000000000000000000000000000000003C58B1 620000000000B1F000001E00000800000D3CE19E063CC6F3081200A00334674400828020312220 08D8203E6C980A36E2C2919384700864C011D8D807B0E0F40E8040010000020000008002000004 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 "4-[(R)-hydroxy-[(2S,5R)-5-vinylquinuclidin-2-yl]methyl]quino lin-6-ol" }, { 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 "4-[(R)-[(2S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-hyd roxymethyl]-6-quinolinol" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "4-[(R)-[(2S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-hyd roxymethyl]quinolin-6-ol" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "4-[(R)-[(2S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-oxi danyl-methyl]quinolin-6-ol" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "4-[(R)-hydroxy-[(2S,5R)-5-vinylquinuclidin-2-yl]methyl]quino lin-6-ol" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "InChI=1S/C19H22N2O2/c1-2-12-11-21-8-6-13(12)9-18(21)19(23)15 -5-7-20-17-4-3-14(22)10-16(15)17/h2-5,7,10,12-13,18-19,22-23H,1,6,8-9,11H2/t12 -,13?,18-,19+/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "VJFMSYZSFUWQPZ-BPBOJLQBSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2011.09.13" }, value fval { 26, 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 { 310168128, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C19H22N2O2" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 31039018, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "C=CC1CN2CCC1CC2C(C3=C4C=C(C=CC4=NC=C3)O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "C=C[C@H]1CN2CCC1C[C@H]2[C@@H](C3=C4C=C(C=CC4=NC=C3)O)O" }, { 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 { 566, 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 { 310168128, 10, -6 } } }, count { heavy-atom 23, atom-chiral 4, atom-chiral-def 3, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } }