PC-Compounds ::= { { id { id cid 69294165 }, 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, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100 }, element { br, o, o, 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, 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, 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, 4, 4, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 29, 29, 30, 30, 31, 32, 32, 33, 34, 34, 35, 35, 36, 36, 37, 37, 38, 38, 39, 39, 40, 40 }, aid2 { 41, 24, 28, 25, 29, 6, 8, 42, 43, 7, 9, 44, 45, 10, 46, 47, 11, 48, 49, 12, 50, 51, 13, 52, 53, 14, 54, 55, 15, 56, 57, 16, 58, 59, 17, 60, 61, 18, 62, 63, 19, 64, 65, 20, 66, 67, 21, 68, 69, 22, 70, 71, 23, 72, 73, 24, 74, 75, 25, 76, 77, 26, 78, 79, 27, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 30, 32, 31, 33, 31, 34, 92, 33, 93, 94, 35, 95, 36, 96, 37, 38, 39, 97, 40, 98, 41, 99, 41, 100 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, double, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { planar { left 34, ltop 30, lbottom 95, right 35, rtop 36, rbottom 96, parity any, 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, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100 }, conformers { { x { { 149904, 10, -4 }, { 123923, 10, -4 }, { 158564, 10, -4 }, { 71962, 10, -4 }, { 184545, 10, -4 }, { 63301, 10, -4 }, { 184545, 10, -4 }, { 80622, 10, -4 }, { 175885, 10, -4 }, { 54641, 10, -4 }, { 193205, 10, -4 }, { 89282, 10, -4 }, { 175885, 10, -4 }, { 45981, 10, -4 }, { 193205, 10, -4 }, { 97942, 10, -4 }, { 167224, 10, -4 }, { 3732, 10, -3 }, { 201865, 10, -4 }, { 106603, 10, -4 }, { 167224, 10, -4 }, { 2866, 10, -3 }, { 201865, 10, -4 }, { 115263, 10, -4 }, { 158564, 10, -4 }, { 2, 10, 0 }, { 210526, 10, -4 }, { 132583, 10, -4 }, { 149904, 10, -4 }, { 141244, 10, -4 }, { 149904, 10, -4 }, { 132583, 10, -4 }, { 141244, 10, -4 }, { 141244, 10, -4 }, { 149904, 10, -4 }, { 149904, 10, -4 }, { 141244, 10, -4 }, { 158564, 10, -4 }, { 141244, 10, -4 }, { 158564, 10, -4 }, { 149904, 10, -4 }, { 75947, 10, -4 }, { 67976, 10, -4 }, { 190651, 10, -4 }, { 186665, 10, -4 }, { 59316, 10, -4 }, { 67287, 10, -4 }, { 178439, 10, -4 }, { 182424, 10, -4 }, { 76636, 10, -4 }, { 84607, 10, -4 }, { 169779, 10, -4 }, { 173764, 10, -4 }, { 58626, 10, -4 }, { 50656, 10, -4 }, { 199311, 10, -4 }, { 195326, 10, -4 }, { 93267, 10, -4 }, { 85297, 10, -4 }, { 18199, 10, -3 }, { 178005, 10, -4 }, { 41996, 10, -4 }, { 49966, 10, -4 }, { 187099, 10, -4 }, { 191085, 10, -4 }, { 93957, 10, -4 }, { 101928, 10, -4 }, { 161119, 10, -4 }, { 165104, 10, -4 }, { 41306, 10, -4 }, { 33335, 10, -4 }, { 207971, 10, -4 }, { 203986, 10, -4 }, { 110588, 10, -4 }, { 102617, 10, -4 }, { 17333, 10, -3 }, { 169345, 10, -4 }, { 24675, 10, -4 }, { 32646, 10, -4 }, { 19576, 10, -3 }, { 199745, 10, -4 }, { 111278, 10, -4 }, { 119248, 10, -4 }, { 152458, 10, -4 }, { 156444, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 207426, 10, -4 }, { 215895, 10, -4 }, { 213626, 10, -4 }, { 155273, 10, -4 }, { 127214, 10, -4 }, { 141244, 10, -4 }, { 135874, 10, -4 }, { 155273, 10, -4 }, { 135874, 10, -4 }, { 163933, 10, -4 }, { 135874, 10, -4 }, { 163933, 10, -4 } }, y { { 825, 10, -2 }, { 275, 10, -2 }, { 75, 10, -2 }, { 275, 10, -2 }, { -375, 10, -2 }, { 225, 10, -2 }, { -475, 10, -2 }, { 225, 10, -2 }, { -325, 10, -2 }, { 275, 10, -2 }, { -525, 10, -2 }, { 275, 10, -2 }, { -225, 10, -2 }, { 225, 10, -2 }, { -625, 10, -2 }, { 225, 10, -2 }, { -175, 10, -2 }, { 275, 10, -2 }, { -675, 10, -2 }, { 275, 10, -2 }, { -75, 10, -2 }, { 225, 10, -2 }, { -775, 10, -2 }, { 225, 10, -2 }, { -25, 10, -2 }, { 275, 10, -2 }, { -825, 10, -2 }, { 225, 10, -2 }, { 125, 10, -2 }, { 275, 10, -2 }, { 225, 10, -2 }, { 125, 10, -2 }, { 75, 10, -2 }, { 375, 10, -2 }, { 425, 10, -2 }, { 525, 10, -2 }, { 575, 10, -2 }, { 575, 10, -2 }, { 675, 10, -2 }, { 675, 10, -2 }, { 725, 10, -2 }, { 3225, 10, -3 }, { 3225, 10, -3 }, { -38577, 10, -4 }, { -31674, 10, -4 }, { 1775, 10, -3 }, { 1775, 10, -3 }, { -46423, 10, -4 }, { -53326, 10, -4 }, { 1775, 10, -3 }, { 1775, 10, -3 }, { -31423, 10, -4 }, { -38326, 10, -4 }, { 3225, 10, -3 }, { 3225, 10, -3 }, { -53577, 10, -4 }, { -46674, 10, -4 }, { 3225, 10, -3 }, { 3225, 10, -3 }, { -23577, 10, -4 }, { -16674, 10, -4 }, { 1775, 10, -3 }, { 1775, 10, -3 }, { -61423, 10, -4 }, { -68326, 10, -4 }, { 1775, 10, -3 }, { 1775, 10, -3 }, { -16423, 10, -4 }, { -23326, 10, -4 }, { 3225, 10, -3 }, { 3225, 10, -3 }, { -68577, 10, -4 }, { -61674, 10, -4 }, { 3225, 10, -3 }, { 3225, 10, -3 }, { -8577, 10, -4 }, { -1674, 10, -4 }, { 1775, 10, -3 }, { 1775, 10, -3 }, { -76423, 10, -4 }, { -83326, 10, -4 }, { 1775, 10, -3 }, { 1775, 10, -3 }, { -1423, 10, -4 }, { -8326, 10, -4 }, { 32869, 10, -4 }, { 306, 10, -2 }, { 22131, 10, -4 }, { -87869, 10, -4 }, { -856, 10, -2 }, { -77131, 10, -4 }, { 256, 10, -2 }, { 94, 10, -2 }, { 13, 10, -2 }, { 406, 10, -2 }, { 394, 10, -2 }, { 544, 10, -2 }, { 544, 10, -2 }, { 706, 10, -2 }, { 706, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, crossed, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 28, 28, 29, 29, 30, 32, 34, 36, 36, 37, 38, 39, 40 }, aid2 { 30, 32, 31, 33, 31, 33, 35, 37, 38, 39, 40, 41, 41 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 585, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 2 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 26 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371F07C30000010000000000000000000000000000000003060 00000000000000014000001A0040000001AC04A098023206800004008002204200000208002020 040888000608A80C262284311A823820A4C01108AA17C0C0B00E03000100000800000600020000 100000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[2-(4-bromophenyl)vinyl]-1,4-didodecoxy-benzene" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[2-(4-bromophenyl)ethenyl]-1,4-didodecoxybenzene" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[2-(4-bromophenyl)ethenyl]-1,4-didodecoxybenzene" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[2-(4-bromophenyl)ethenyl]-1,4-didodecoxybenzene" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[2-(4-bromophenyl)ethenyl]-1,4-didodecoxy-benzene" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[2-(4-bromophenyl)vinyl]-1,4-dilauryloxy-benzene" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C38H59BrO2/c1-3-5-7-9-11-13-15-17-19-21-31-40-37- 29-30-38(35(33-37)26-23-34-24-27-36(39)28-25-34)41-32-22-20-18-16-14-12-10-8-6 -4-2/h23-30,33H,3-22,31-32H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "ITTZMXRMGWWADL-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 16, 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 "626.36984" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C38H59BrO2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "627.8" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCCCCCCCCCOC1=CC(=C(C=C1)OCCCCCCCCCCCC)C=CC2=CC=C(C=C2)Br" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCCCCCCCCCOC1=CC(=C(C=C1)OCCCCCCCCCCCC)C=CC2=CC=C(C=C2)Br" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 185, 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 "626.36984" } }, count { heavy-atom 41, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers -1 } } }