PC-Compounds ::= { { id { id cid 68652394 }, 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 }, element { cl, s, o, o, 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, 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, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 18, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 28, 29, 29, 30, 30, 31 }, aid2 { 57, 11, 13, 18, 24, 17, 28, 8, 9, 33, 11, 14, 10, 40, 41, 10, 11, 32, 12, 34, 35, 36, 37, 15, 16, 14, 20, 21, 17, 38, 19, 39, 18, 19, 42, 22, 43, 23, 44, 23, 45, 46, 25, 47, 48, 26, 27, 29, 49, 30, 50, 51, 52, 53, 31, 54, 31, 55, 56 }, order { single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, double, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 8, above 5, top 10, bottom 11, below 32, parity any, 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, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57 }, conformers { { x { { 47094, 10, -4 }, { 32152, 10, -4 }, { 82988, 10, -4 }, { 92988, 10, -4 }, { 52988, 10, -4 }, { 32152, 10, -4 }, { 62988, 10, -4 }, { 47988, 10, -4 }, { 62988, 10, -4 }, { 52988, 10, -4 }, { 37988, 10, -4 }, { 67988, 10, -4 }, { 2269, 10, -3 }, { 2269, 10, -3 }, { 77988, 10, -4 }, { 62988, 10, -4 }, { 82988, 10, -4 }, { 77988, 10, -4 }, { 67988, 10, -4 }, { 1403, 10, -3 }, { 1403, 10, -3 }, { 5369, 10, -4 }, { 5369, 10, -4 }, { 77988, 10, -4 }, { 82988, 10, -4 }, { 92988, 10, -4 }, { 77988, 10, -4 }, { 97988, 10, -4 }, { 97988, 10, -4 }, { 82988, 10, -4 }, { 92988, 10, -4 }, { 44888, 10, -4 }, { 49888, 10, -4 }, { 68814, 10, -4 }, { 61912, 10, -4 }, { 54065, 10, -4 }, { 47162, 10, -4 }, { 81088, 10, -4 }, { 56788, 10, -4 }, { 66088, 10, -4 }, { 66088, 10, -4 }, { 64888, 10, -4 }, { 1403, 10, -3 }, { 1403, 10, -3 }, { 0, 10, 0 }, { 0, 10, 0 }, { 73239, 10, -4 }, { 73239, 10, -4 }, { 96088, 10, -4 }, { 71788, 10, -4 }, { 103358, 10, -4 }, { 101088, 10, -4 }, { 92619, 10, -4 }, { 104188, 10, -4 }, { 79888, 10, -4 }, { 96088, 10, -4 }, { 57094, 10, -4 } }, y { { 0, 10, 0 }, { 116341, 10, -4 }, { 64992, 10, -4 }, { 82313, 10, -4 }, { 99633, 10, -4 }, { 100246, 10, -4 }, { 116954, 10, -4 }, { 108294, 10, -4 }, { 99633, 10, -4 }, { 116954, 10, -4 }, { 108294, 10, -4 }, { 90973, 10, -4 }, { 113294, 10, -4 }, { 103294, 10, -4 }, { 90973, 10, -4 }, { 82313, 10, -4 }, { 82313, 10, -4 }, { 73653, 10, -4 }, { 73653, 10, -4 }, { 118294, 10, -4 }, { 98294, 10, -4 }, { 113294, 10, -4 }, { 103294, 10, -4 }, { 56332, 10, -4 }, { 47672, 10, -4 }, { 47672, 10, -4 }, { 39012, 10, -4 }, { 90973, 10, -4 }, { 39012, 10, -4 }, { 30351, 10, -4 }, { 30351, 10, -4 }, { 102924, 10, -4 }, { 94264, 10, -4 }, { 101754, 10, -4 }, { 105739, 10, -4 }, { 12306, 10, -3 }, { 119074, 10, -4 }, { 96342, 10, -4 }, { 82313, 10, -4 }, { 122323, 10, -4 }, { 111585, 10, -4 }, { 68283, 10, -4 }, { 124494, 10, -4 }, { 92094, 10, -4 }, { 116394, 10, -4 }, { 100194, 10, -4 }, { 60318, 10, -4 }, { 52347, 10, -4 }, { 53041, 10, -4 }, { 39012, 10, -4 }, { 87873, 10, -4 }, { 96342, 10, -4 }, { 94073, 10, -4 }, { 39012, 10, -4 }, { 24982, 10, -4 }, { 24982, 10, -4 }, { 0, 10, 0 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 6, 6, 8, 12, 12, 13, 13, 14, 15, 16, 17, 18, 20, 21, 22, 25, 25, 26, 27, 29, 30 }, aid2 { 11, 13, 11, 14, 10, 15, 16, 14, 20, 21, 17, 19, 18, 19, 22, 23, 23, 26, 27, 29, 30, 31, 31 } } } } } }, 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 { 505, 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 6 }, { 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 3 }, { 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 9 }, { 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 '00000371E07B30004400000000000000000000000001600000003060 C000000000005801F400001E04100000000C2CE1DE0632C7B2C81408A4032462440083F8A0612A 384898BC3EEC980D66A2E4F19B96382AE4D011EAE807B0D0320E20000100000041004000020000 008200000000000000'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 "1-(1,3-benzothiazol-2-yl)-N-[(4-benzyloxy-3-methoxy-phenyl )methyl]ethane-1,2-diamine;hydrochloride" }, { 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 "1-(1,3-benzothiazol-2-yl)-N-[(3-methoxy-4-phenylmethoxyphe nyl)methyl]ethane-1,2-diamine;hydrochloride" }, { 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 "1-(1,3-benzothiazol-2-yl)-N-[(3-methoxy-4-phenylmet hoxyphenyl)methyl]ethane-1,2-diamine;hydrochloride" }, { 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 "1-(1,3-benzothiazol-2-yl)-N-[(3-methoxy-4-phenylmethoxyphe nyl)methyl]ethane-1,2-diamine;hydrochloride" }, { 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 "1-(1,3-benzothiazol-2-yl)-N-[(3-methoxy-4-phenylmethoxy-ph enyl)methyl]ethane-1,2-diamine;hydrochloride" }, { 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 "[2-amino-1-(1,3-benzothiazol-2-yl)ethyl]-(4-benzoxy-3-meth oxy-benzyl)amine;hydrochloride" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C24H25N3O2S.ClH/c1-28-22-13-18(11-12-21(22)29-16- 17-7-3-2-4-8-17)15-26-20(14-25)24-27-19-9-5-6-10-23(19)30-24;/h2-13,20,26H,14- 16,25H2,1H3;1H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "ZWONCDLBNGUNCC-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "455.1434259" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C24H26ClN3O2S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "456.0" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=C(C=CC(=C1)CNC(CN)C2=NC3=CC=CC=C3S2)OCC4=CC=CC=C4.Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=C(C=CC(=C1)CNC(CN)C2=NC3=CC=CC=C3S2)OCC4=CC=CC=C4.Cl" }, { 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 { 976, 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 "455.1434259" } }, count { heavy-atom 31, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 2, tautomers -1 } } }