PC-Compounds ::= { { id { id cid 3034011 }, 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 }, element { i, o, 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, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 18, 19, 19, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 31 }, aid2 { 30, 9, 10, 4, 5, 8, 6, 32, 33, 7, 34, 35, 7, 36, 37, 38, 39, 9, 40, 41, 42, 43, 14, 15, 12, 13, 19, 17, 18, 16, 20, 17, 44, 18, 45, 21, 46, 47, 48, 49, 22, 23, 24, 25, 50, 51, 52, 26, 53, 27, 54, 28, 55, 29, 56, 30, 57, 30, 58, 31, 59, 31, 60, 61 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single } }, stereo { planar { left 11, ltop 12, lbottom 19, right 13, rtop 20, rbottom 16, parity opposite, 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 }, conformers { { x { { 89282, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 28185, 10, -4 }, { 36275, 10, -4 }, { 21494, 10, -4 }, { 26494, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 80622, 10, -4 }, { 2, 10, 0 }, { 31285, 10, -4 }, { 23169, 10, -4 }, { 36923, 10, -4 }, { 42475, 10, -4 }, { 17345, 10, -4 }, { 16478, 10, -4 }, { 2083, 10, -3 }, { 2841, 10, -3 }, { 48101, 10, -4 }, { 52087, 10, -4 }, { 4386, 10, -3 }, { 39875, 10, -4 }, { 40611, 10, -4 }, { 68671, 10, -4 }, { 52087, 10, -4 }, { 48101, 10, -4 }, { 40611, 10, -4 }, { 68671, 10, -4 }, { 4042, 10, -3 }, { 31951, 10, -4 }, { 3422, 10, -3 }, { 71962, 10, -4 }, { 57932, 10, -4 }, { 4269, 10, -3 }, { 2866, 10, -3 }, { 85991, 10, -4 }, { 71962, 10, -4 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 } }, y { { 46012, 10, -4 }, { -13988, 10, -4 }, { -33988, 10, -4 }, { -2992, 10, -3 }, { -43933, 10, -4 }, { -37352, 10, -4 }, { -46012, 10, -4 }, { -28988, 10, -4 }, { -18988, 10, -4 }, { -3988, 10, -4 }, { 26012, 10, -4 }, { 16012, 10, -4 }, { 31012, 10, -4 }, { 1012, 10, -4 }, { 1012, 10, -4 }, { 41012, 10, -4 }, { 11012, 10, -4 }, { 11012, 10, -4 }, { 31012, 10, -4 }, { 26012, 10, -4 }, { 46012, 10, -4 }, { 26012, 10, -4 }, { 41012, 10, -4 }, { 16012, 10, -4 }, { 31012, 10, -4 }, { 31012, 10, -4 }, { 46012, 10, -4 }, { 11012, 10, -4 }, { 26012, 10, -4 }, { 41012, 10, -4 }, { 16012, 10, -4 }, { -24551, 10, -4 }, { -26276, 10, -4 }, { -50099, 10, -4 }, { -43933, 10, -4 }, { -32744, 10, -4 }, { -40996, 10, -4 }, { -48534, 10, -4 }, { -51909, 10, -4 }, { -34814, 10, -4 }, { -27911, 10, -4 }, { -13162, 10, -4 }, { -20064, 10, -4 }, { -2088, 10, -4 }, { -2088, 10, -4 }, { 39936, 10, -4 }, { 46838, 10, -4 }, { 14112, 10, -4 }, { 14112, 10, -4 }, { 51382, 10, -4 }, { 49112, 10, -4 }, { 40643, 10, -4 }, { 19812, 10, -4 }, { 44112, 10, -4 }, { 12912, 10, -4 }, { 37212, 10, -4 }, { 27912, 10, -4 }, { 52212, 10, -4 }, { 4812, 10, -4 }, { 29112, 10, -4 }, { 12912, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 10, 10, 12, 12, 14, 15, 19, 19, 20, 20, 22, 23, 24, 25, 26, 27, 28, 29 }, aid2 { 14, 15, 17, 18, 17, 18, 22, 23, 24, 25, 26, 27, 28, 29, 30, 30, 31, 31 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 547, 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 "2021.10.14" }, value ival 2 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 "2021.10.14" }, value ival 8 }, { 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 "2021.10.14" }, value binary '00000371E07A20000002000000000000000000000001600000003060 C0000000000000015000001E00200000000C04E398063206830004008002204200000208002020 000888000E08880E262284B11A873820A4C01198A80780C0E00E20000000000000004000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "1-[2-[4-[(E)-1-(4-iodophenyl)-2-phenyl-but-1-enyl]phenoxy] ethyl]pyrrolidine" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "1-[2-[4-[(E)-1-(4-iodophenyl)-2-phenylbut-1-enyl]phenoxy]e thyl]pyrrolidine" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "1-[2-[4-[(E)-1-(4-iodophenyl)-2-phenylbut-1-enyl]ph enoxy]ethyl]pyrrolidine" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "1-[2-[4-[(E)-1-(4-iodophenyl)-2-phenylbut-1-enyl]phenoxy]e thyl]pyrrolidine" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "1-[2-[4-[(E)-1-(4-iodophenyl)-2-phenyl-but-1-enyl]phenoxy] ethyl]pyrrolidine" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "1-[2-[4-[(E)-1-(4-iodophenyl)-2-phenyl-but-1-enyl]phenoxy] ethyl]pyrrolidine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C28H30INO/c1-2-27(22-8-4-3-5-9-22)28(23-10-14-25( 29)15-11-23)24-12-16-26(17-13-24)31-21-20-30-18-6-7-19-30/h3-5,8-17H,2,6-7,18- 21H2,1H3/b28-27-" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "JJKOTMDDZAJTGQ-DQSJHHFOSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 83, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "523.13721" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C28H30INO" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "523.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCC(=C(C1=CC=C(C=C1)OCCN2CCCC2)C3=CC=C(C=C3)I)C4=CC=CC=C4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC/C(=C(/C1=CC=C(C=C1)OCCN2CCCC2)\C3=CC=C(C=C3)I)/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 "2021.10.14" }, value fval { 125, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "523.13721" } }, count { heavy-atom 31, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }