PC-Compounds ::= { { id { id cid 10789369 }, 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 }, element { br, s, 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, 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 1, value -1 }, { aid 5, value 1 } } }, bonds { aid1 { 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 15, 16, 17, 18, 19, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 27, 27 }, aid2 { 14, 16, 8, 9, 6, 7, 10, 13, 14, 19, 8, 28, 29, 9, 30, 31, 32, 33, 34, 35, 11, 12, 17, 36, 18, 37, 16, 22, 20, 17, 18, 21, 23, 38, 39, 26, 40, 41, 21, 42, 43, 24, 44, 25, 45, 25, 46, 47, 27, 48, 49, 50 }, order { single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, double, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, double, single, single, single } }, stereo { planar { left 20, ltop 14, lbottom 42, right 21, rtop 43, rbottom 15, 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 }, conformers { { x { { 54409, 10, -4 }, { 32152, 10, -4 }, { 112988, 10, -4 }, { 92988, 10, -4 }, { 32152, 10, -4 }, { 97988, 10, -4 }, { 97988, 10, -4 }, { 107988, 10, -4 }, { 107988, 10, -4 }, { 82988, 10, -4 }, { 77988, 10, -4 }, { 77988, 10, -4 }, { 2269, 10, -3 }, { 37988, 10, -4 }, { 62988, 10, -4 }, { 2269, 10, -3 }, { 67988, 10, -4 }, { 67988, 10, -4 }, { 35259, 10, -4 }, { 47988, 10, -4 }, { 52988, 10, -4 }, { 1403, 10, -3 }, { 1403, 10, -3 }, { 5369, 10, -4 }, { 5369, 10, -4 }, { 2858, 10, -3 }, { 31687, 10, -4 }, { 92162, 10, -4 }, { 99065, 10, -4 }, { 99065, 10, -4 }, { 92162, 10, -4 }, { 106912, 10, -4 }, { 113814, 10, -4 }, { 113814, 10, -4 }, { 106912, 10, -4 }, { 81088, 10, -4 }, { 81088, 10, -4 }, { 64888, 10, -4 }, { 64888, 10, -4 }, { 40728, 10, -4 }, { 39084, 10, -4 }, { 51088, 10, -4 }, { 49888, 10, -4 }, { 1403, 10, -3 }, { 1403, 10, -3 }, { 0, 10, 0 }, { 0, 10, 0 }, { 22514, 10, -4 }, { 37754, 10, -4 }, { 27546, 10, -4 } }, y { { 0, 10, 0 }, { 40359, 10, -4 }, { 39746, 10, -4 }, { 39746, 10, -4 }, { 56453, 10, -4 }, { 31085, 10, -4 }, { 48406, 10, -4 }, { 31085, 10, -4 }, { 48406, 10, -4 }, { 39746, 10, -4 }, { 31085, 10, -4 }, { 48406, 10, -4 }, { 53406, 10, -4 }, { 48406, 10, -4 }, { 39746, 10, -4 }, { 43406, 10, -4 }, { 31085, 10, -4 }, { 48406, 10, -4 }, { 65958, 10, -4 }, { 48406, 10, -4 }, { 39746, 10, -4 }, { 58406, 10, -4 }, { 38406, 10, -4 }, { 53406, 10, -4 }, { 43406, 10, -4 }, { 73401, 10, -4 }, { 82907, 10, -4 }, { 28965, 10, -4 }, { 2498, 10, -3 }, { 54512, 10, -4 }, { 50526, 10, -4 }, { 2498, 10, -3 }, { 28965, 10, -4 }, { 50526, 10, -4 }, { 54512, 10, -4 }, { 25716, 10, -4 }, { 53775, 10, -4 }, { 25716, 10, -4 }, { 53775, 10, -4 }, { 63038, 10, -4 }, { 70838, 10, -4 }, { 53775, 10, -4 }, { 34376, 10, -4 }, { 64606, 10, -4 }, { 32206, 10, -4 }, { 56506, 10, -4 }, { 40306, 10, -4 }, { 72123, 10, -4 }, { 84185, 10, -4 }, { 87521, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 5, 5, 10, 10, 11, 12, 13, 13, 15, 15, 16, 22, 23, 24 }, aid2 { 14, 16, 13, 14, 11, 12, 17, 18, 16, 22, 17, 18, 23, 24, 25, 25 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 483, 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 "2021.05.07" }, value ival 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 "2021.05.07" }, value ival 5 }, { 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 "2021.05.07" }, value binary '00000371E07B20004010000000000000000000000001600000003C60 8000000000005801F400001E04000000000C08E1DE0630C1B30C1408A4032462440083F0A0610A 3848D83C3864980A20A2E09191872008608000F8C8071080000E08000000000001001000000000 000200000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "4-[4-[(E)-2-(3-allyl-1,3-benzothiazol-3-ium-2-yl)vinyl]phe nyl]morpholine;bromide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "4-[4-[(E)-2-(3-prop-2-enyl-1,3-benzothiazol-3-ium-2-yl)eth enyl]phenyl]morpholine;bromide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "4-[4-[(E)-2-(3-prop-2-enyl-1,3-benzothiazol-3-ium-2 -yl)ethenyl]phenyl]morpholine;bromide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "4-[4-[(E)-2-(3-prop-2-enyl-1,3-benzothiazol-3-ium-2-yl)eth enyl]phenyl]morpholine;bromide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "4-[4-[(E)-2-(3-prop-2-enyl-1,3-benzothiazol-3-ium-2-yl)eth enyl]phenyl]morpholine;bromide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "4-[4-[(E)-2-(3-allyl-1,3-benzothiazol-3-ium-2-yl)vinyl]phe nyl]morpholine;bromide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C22H23N2OS.BrH/c1-2-13-24-20-5-3-4-6-21(20)26-22( 24)12-9-18-7-10-19(11-8-18)23-14-16-25-17-15-23;/h2-12H,1,13-17H2;1H/q+1;/p-1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "KUVJWHXBRMELJV-UHFFFAOYSA-M" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "442.07145" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H23BrN2OS" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "443.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C=CC[N+]1=C(SC2=CC=CC=C21)C=CC3=CC=C(C=C3)N4CCOCC4.[Br-]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C=CC[N+]1=C(SC2=CC=CC=C21)/C=C/C3=CC=C(C=C3)N4CCOCC4.[Br-]" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 446, 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 "442.07145" } }, count { heavy-atom 27, 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 2, tautomers -1 } } }