PC-Compounds ::= { { id { id cid 69877054 }, 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 }, element { cl, cl, cl, 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, 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, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 15, 15, 16, 17, 17, 18, 19, 19, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29 }, aid2 { 30, 55, 56, 20, 25, 8, 14, 42, 14, 18, 16, 18, 9, 10, 31, 11, 32, 33, 12, 34, 35, 13, 36, 37, 13, 38, 39, 40, 41, 15, 16, 17, 19, 20, 43, 22, 21, 44, 21, 45, 23, 46, 24, 47, 26, 27, 48, 49, 50, 28, 51, 29, 52, 30, 53, 30, 54 }, order { single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single } }, stereo { planar { left 22, ltop 18, lbottom 46, right 23, rtop 24, rbottom 47, 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 }, conformers { { x { { 131458, 10, -4 }, { 0, 10, 0 }, { 75796, 10, -4 }, { 44195, 10, -4 }, { 79496, 10, -4 }, { 88156, 10, -4 }, { 79496, 10, -4 }, { 88156, 10, -4 }, { 88156, 10, -4 }, { 96817, 10, -4 }, { 96817, 10, -4 }, { 105477, 10, -4 }, { 105477, 10, -4 }, { 79496, 10, -4 }, { 70836, 10, -4 }, { 70836, 10, -4 }, { 61897, 10, -4 }, { 88156, 10, -4 }, { 61897, 10, -4 }, { 52836, 10, -4 }, { 52836, 10, -4 }, { 96817, 10, -4 }, { 96817, 10, -4 }, { 105477, 10, -4 }, { 35516, 10, -4 }, { 105477, 10, -4 }, { 114137, 10, -4 }, { 114137, 10, -4 }, { 122798, 10, -4 }, { 122798, 10, -4 }, { 88156, 10, -4 }, { 82051, 10, -4 }, { 86036, 10, -4 }, { 100802, 10, -4 }, { 92831, 10, -4 }, { 92831, 10, -4 }, { 100802, 10, -4 }, { 111583, 10, -4 }, { 107598, 10, -4 }, { 107598, 10, -4 }, { 111583, 10, -4 }, { 74127, 10, -4 }, { 61968, 10, -4 }, { 61968, 10, -4 }, { 47479, 10, -4 }, { 102186, 10, -4 }, { 91447, 10, -4 }, { 38595, 10, -4 }, { 30134, 10, -4 }, { 32436, 10, -4 }, { 100108, 10, -4 }, { 114137, 10, -4 }, { 114137, 10, -4 }, { 128167, 10, -4 }, { 1, 10, 0 }, { 85796, 10, -4 } }, y { { 8475, 10, -3 }, { 55542, 10, -4 }, { 111084, 10, -4 }, { 34508, 10, -4 }, { 2475, 10, -3 }, { 3975, 10, -3 }, { 5475, 10, -3 }, { 1975, 10, -3 }, { 9749, 10, -4 }, { 2475, 10, -3 }, { 4749, 10, -4 }, { 1975, 10, -3 }, { 9749, 10, -4 }, { 3475, 10, -3 }, { 3975, 10, -3 }, { 4975, 10, -3 }, { 34403, 10, -4 }, { 4975, 10, -3 }, { 55096, 10, -4 }, { 39541, 10, -4 }, { 49958, 10, -4 }, { 5475, 10, -3 }, { 6475, 10, -3 }, { 6975, 10, -3 }, { 39475, 10, -4 }, { 7975, 10, -3 }, { 6475, 10, -3 }, { 8475, 10, -3 }, { 6975, 10, -3 }, { 7975, 10, -3 }, { 2595, 10, -3 }, { 10826, 10, -4 }, { 3923, 10, -4 }, { 29499, 10, -4 }, { 29499, 10, -4 }, { 0, 10, 0 }, { 0, 10, 0 }, { 18673, 10, -4 }, { 25576, 10, -4 }, { 3923, 10, -4 }, { 10826, 10, -4 }, { 2165, 10, -3 }, { 28203, 10, -4 }, { 61296, 10, -4 }, { 53078, 10, -4 }, { 5165, 10, -3 }, { 6785, 10, -3 }, { 44856, 10, -4 }, { 42554, 10, -4 }, { 34093, 10, -4 }, { 8285, 10, -3 }, { 5855, 10, -3 }, { 9095, 10, -3 }, { 6665, 10, -3 }, { 55542, 10, -4 }, { 111084, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, crossed, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 7, 7, 14, 15, 15, 16, 17, 19, 20, 22, 24, 24, 26, 27, 28, 29 }, aid2 { 14, 18, 16, 18, 15, 16, 17, 19, 20, 21, 21, 23, 26, 27, 28, 29, 30, 30 } } } } } }, 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 { 502, 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 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 "2021.10.14" }, 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 "2021.10.14" }, value binary '00000371E07B20000600000000000000000000000000000000003C60 C1000000000000B1F400001E02100000000C2EC19F2633F6F6C81400A003266264008288292127 A00998A03E6E988C2EA2C5FBDB8434286CD013C8E827B0C0100E04400100000200000880020000 040000000000000000'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 "2-[2-(4-chlorophenyl)vinyl]-N-cyclohexyl-6-methoxy-quinazo lin-4-amine;dihydrochloride" }, { 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 "2-[2-(4-chlorophenyl)ethenyl]-N-cyclohexyl-6-methoxy-4-qui nazolinamine;dihydrochloride" }, { 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 "2-[2-(4-chlorophenyl)ethenyl]-N-cyclohexyl-6-methox yquinazolin-4-amine;dihydrochloride" }, { 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 "2-[2-(4-chlorophenyl)ethenyl]-N-cyclohexyl-6-methoxyquinaz olin-4-amine;dihydrochloride" }, { 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 "2-[2-(4-chlorophenyl)ethenyl]-N-cyclohexyl-6-methoxy-quina zolin-4-amine;dihydrochloride" }, { 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 "[2-[2-(4-chlorophenyl)vinyl]-6-methoxy-quinazolin-4-yl]-cy clohexyl-amine;dihydrochloride" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C23H24ClN3O.2ClH/c1-28-19-12-13-21-20(15-19)23(25 -18-5-3-2-4-6-18)27-22(26-21)14-9-16-7-10-17(24)11-8-16;;/h7-15,18H,2-6H2,1H3, (H,25,26,27);2*1H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "NIVSZBIFOYWYNW-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "465.114146" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C23H26Cl3N3O" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "466.8" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC1=CC2=C(C=C1)N=C(N=C2NC3CCCCC3)C=CC4=CC=C(C=C4)Cl.Cl.Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC1=CC2=C(C=C1)N=C(N=C2NC3CCCCC3)C=CC4=CC=C(C=C4)Cl.Cl.Cl" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 47, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "465.114146" } }, count { heavy-atom 30, 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 3, tautomers -1 } } }