PC-Compounds ::= { { id { id cid 9551998 }, 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 }, element { br, br, 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 }, charge { { aid 2, value -1 }, { aid 3, value 1 } } }, bonds { aid1 { 1, 3, 3, 3, 4, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 11, 11, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 28, 29, 29, 30, 30, 32, 32, 32 }, aid2 { 31, 6, 9, 12, 6, 11, 14, 13, 27, 7, 8, 33, 34, 10, 35, 36, 10, 13, 15, 12, 17, 37, 16, 19, 20, 18, 38, 18, 21, 22, 23, 39, 24, 40, 25, 41, 28, 42, 29, 43, 30, 44, 26, 45, 26, 46, 32, 28, 47, 48, 31, 49, 31, 50, 51, 52, 53 }, order { single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, double, single, single, double, double, single, double, single, single, single, double, single, single, single, single, double, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single } }, 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 }, conformers { { x { { 25423, 10, -4 }, { 0, 10, 0 }, { 80722, 10, -4 }, { 71259, 10, -4 }, { 79702, 10, -4 }, { 80722, 10, -4 }, { 89382, 10, -4 }, { 98042, 10, -4 }, { 89382, 10, -4 }, { 98042, 10, -4 }, { 65423, 10, -4 }, { 71259, 10, -4 }, { 89221, 10, -4 }, { 68153, 10, -4 }, { 107142, 10, -4 }, { 98202, 10, -4 }, { 55423, 10, -4 }, { 107222, 10, -4 }, { 58368, 10, -4 }, { 74831, 10, -4 }, { 98285, 10, -4 }, { 50423, 10, -4 }, { 50423, 10, -4 }, { 55261, 10, -4 }, { 71724, 10, -4 }, { 61939, 10, -4 }, { 79535, 10, -4 }, { 88889, 10, -4 }, { 40423, 10, -4 }, { 40423, 10, -4 }, { 35423, 10, -4 }, { 58833, 10, -4 }, { 93367, 10, -4 }, { 85396, 10, -4 }, { 104148, 10, -4 }, { 100163, 10, -4 }, { 69333, 10, -4 }, { 112475, 10, -4 }, { 112604, 10, -4 }, { 54227, 10, -4 }, { 80898, 10, -4 }, { 103666, 10, -4 }, { 53523, 10, -4 }, { 53523, 10, -4 }, { 49194, 10, -4 }, { 75865, 10, -4 }, { 7413, 10, -3 }, { 88865, 10, -4 }, { 37323, 10, -4 }, { 37323, 10, -4 }, { 64726, 10, -4 }, { 56907, 10, -4 }, { 5294, 10, -3 } }, y { { 48167, 10, -4 }, { 47522, 10, -4 }, { 43167, 10, -4 }, { 56214, 10, -4 }, { 22546, 10, -4 }, { 53167, 10, -4 }, { 58167, 10, -4 }, { 53167, 10, -4 }, { 38167, 10, -4 }, { 43167, 10, -4 }, { 48167, 10, -4 }, { 4012, 10, -3 }, { 27752, 10, -4 }, { 6572, 10, -3 }, { 38099, 10, -4 }, { 22475, 10, -4 }, { 48167, 10, -4 }, { 27683, 10, -4 }, { 67782, 10, -4 }, { 73163, 10, -4 }, { 11625, 10, -4 }, { 56827, 10, -4 }, { 39507, 10, -4 }, { 77287, 10, -4 }, { 82668, 10, -4 }, { 8473, 10, -3 }, { 11697, 10, -4 }, { 62, 10, -2 }, { 56827, 10, -4 }, { 39507, 10, -4 }, { 48167, 10, -4 }, { 94235, 10, -4 }, { 62917, 10, -4 }, { 62917, 10, -4 }, { 52091, 10, -4 }, { 58993, 10, -4 }, { 34227, 10, -4 }, { 41261, 10, -4 }, { 24603, 10, -4 }, { 63167, 10, -4 }, { 71884, 10, -4 }, { 8546, 10, -4 }, { 62197, 10, -4 }, { 34138, 10, -4 }, { 78566, 10, -4 }, { 87283, 10, -4 }, { 866, 10, -3 }, { 0, 10, 0 }, { 62197, 10, -4 }, { 34138, 10, -4 }, { 96161, 10, -4 }, { 100129, 10, -4 }, { 92309, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 4, 4, 5, 5, 9, 9, 10, 11, 13, 14, 14, 15, 16, 16, 17, 17, 19, 20, 21, 22, 23, 24, 25, 27, 29, 30 }, aid2 { 6, 12, 6, 11, 13, 27, 10, 13, 15, 12, 16, 19, 20, 18, 18, 21, 22, 23, 24, 25, 28, 29, 30, 26, 26, 28, 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 { 612, 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 2 }, { 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 '00000371E07B00000018000000000000000000000001600000003C78 C1020000000058B1FC00001C0040000001AC08C11F043FD0F70C1000A0033667640082802D3112 A409D8203874B88868E2C09991942008688002C8CA371080C00E4A000040000200209400008000 040040000000000000'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 "10-(4-bromophenyl)-9-(p-tolyl)-7,8-dihydroimidazo[1,2-a][1 ,10]phenanthrolin-12-ium;bromide" }, { 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 "10-(4-bromophenyl)-9-(4-methylphenyl)-7,8-dihydroimidazo[1 ,2-a][1,10]phenanthrolin-12-ium;bromide" }, { 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 "10-(4-bromophenyl)-9-(4-methylphenyl)-7,8-dihydroimidazo[1 ,2-a][1,10]phenanthrolin-12-ium;bromide" }, { 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 "10-(4-bromophenyl)-9-(4-methylphenyl)-7,8-dihydroimidazo[1 ,2-a][1,10]phenanthrolin-12-ium;bromide" }, { 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 "10-(4-bromophenyl)-9-(4-methylphenyl)-7,8-dihydroimidazo[1 ,2-a][1,10]phenanthrolin-12-ium;bromide" }, { 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 "10-(4-bromophenyl)-9-(p-tolyl)-7,8-dihydroimidazo[1,2-a][1 ,10]phenanthrolin-12-ium;bromide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C27H21BrN3.BrH/c1-18-4-13-23(14-5-18)31-24(19-8-1 1-22(28)12-9-19)17-30-25(31)15-10-21-7-6-20-3-2-16-29-26(20)27(21)30;/h2-9,11- 14,16-17H,10,15H2,1H3;1H/q+1;/p-1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "RNPPZAGTOGYHEM-UHFFFAOYSA-M" }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "547.00817" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C27H21Br2N3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "547.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=CC=C(C=C1)N2C3=[N+](C=C2C4=CC=C(C=C4)Br)C5=C(CC3)C=CC6 =C5N=CC=C6.[Br-]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=CC=C(C=C1)N2C3=[N+](C=C2C4=CC=C(C=C4)Br)C5=C(CC3)C=CC6 =C5N=CC=C6.[Br-]" }, { 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 { 217, 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 "545.01022" } }, count { heavy-atom 32, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 2, tautomers -1 } } }