PC-Compounds ::= { { id { id cid 9937660 }, 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 }, element { cl, s, o, o, o, n, 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, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 26, 26, 27, 28, 28, 29, 29, 30, 30, 32, 33, 33, 33, 34, 34, 35, 35, 36, 36, 37, 37, 38, 38, 39 }, aid2 { 31, 4, 12, 13, 15, 17, 30, 33, 10, 11, 14, 25, 26, 55, 23, 27, 25, 27, 12, 40, 41, 13, 42, 43, 44, 45, 46, 47, 15, 48, 49, 16, 18, 50, 18, 19, 51, 20, 22, 21, 52, 23, 25, 24, 53, 24, 54, 28, 29, 56, 31, 57, 32, 58, 31, 32, 59, 34, 60, 61, 35, 36, 37, 62, 38, 63, 39, 64, 39, 65, 66 }, order { single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, 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, double, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, double, single, double, 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, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66 }, conformers { { x { { 126452, 10, -4 }, { 29945, 10, -4 }, { 7363, 10, -3 }, { 2, 10, 0 }, { 143887, 10, -4 }, { 49836, 10, -4 }, { 10948, 10, -3 }, { 109595, 10, -4 }, { 118656, 10, -4 }, { 45768, 10, -4 }, { 43958, 10, -4 }, { 35823, 10, -4 }, { 34013, 10, -4 }, { 59781, 10, -4 }, { 63848, 10, -4 }, { 58848, 10, -4 }, { 74675, 10, -4 }, { 6554, 10, -3 }, { 83335, 10, -4 }, { 91996, 10, -4 }, { 100656, 10, -4 }, { 83335, 10, -4 }, { 100656, 10, -4 }, { 91996, 10, -4 }, { 109595, 10, -4 }, { 118081, 10, -4 }, { 118656, 10, -4 }, { 117966, 10, -4 }, { 126799, 10, -4 }, { 135285, 10, -4 }, { 126568, 10, -4 }, { 135401, 10, -4 }, { 152604, 10, -4 }, { 161206, 10, -4 }, { 161091, 10, -4 }, { 169924, 10, -4 }, { 169693, 10, -4 }, { 178526, 10, -4 }, { 17841, 10, -3 }, { 45336, 10, -4 }, { 51784, 10, -4 }, { 4953, 10, -3 }, { 42249, 10, -4 }, { 3025, 10, -3 }, { 37532, 10, -4 }, { 34445, 10, -4 }, { 27997, 10, -4 }, { 59348, 10, -4 }, { 65797, 10, -4 }, { 52682, 10, -4 }, { 6425, 10, -3 }, { 91996, 10, -4 }, { 77966, 10, -4 }, { 91996, 10, -4 }, { 104075, 10, -4 }, { 124013, 10, -4 }, { 112561, 10, -4 }, { 126871, 10, -4 }, { 140806, 10, -4 }, { 156644, 10, -4 }, { 148674, 10, -4 }, { 155686, 10, -4 }, { 169996, 10, -4 }, { 169621, 10, -4 }, { 183931, 10, -4 }, { 183743, 10, -4 } }, y { { -27695, 10, -4 }, { -11447, 10, -4 }, { 2904, 10, -4 }, { -12492, 10, -4 }, { -17896, 10, -4 }, { -9356, 10, -4 }, { 2503, 10, -4 }, { 33196, 10, -4 }, { 17641, 10, -4 }, { -18492, 10, -4 }, { -1266, 10, -4 }, { -19537, 10, -4 }, { -2311, 10, -4 }, { -8311, 10, -4 }, { 825, 10, -4 }, { 9485, 10, -4 }, { 12849, 10, -4 }, { 16916, 10, -4 }, { 17849, 10, -4 }, { 12849, 10, -4 }, { 17849, 10, -4 }, { 27849, 10, -4 }, { 27849, 10, -4 }, { 32849, 10, -4 }, { 12502, 10, -4 }, { -2597, 10, -4 }, { 28057, 10, -4 }, { -12596, 10, -4 }, { 2303, 10, -4 }, { -12796, 10, -4 }, { -17696, 10, -4 }, { -2797, 10, -4 }, { -12997, 10, -4 }, { -18096, 10, -4 }, { -28096, 10, -4 }, { -13197, 10, -4 }, { -33196, 10, -4 }, { -18297, 10, -4 }, { -28296, 10, -4 }, { -24676, 10, -4 }, { -19992, 10, -4 }, { 1452, 10, -4 }, { 4694, 10, -4 }, { -22255, 10, -4 }, { -25497, 10, -4 }, { 3874, 10, -4 }, { -811, 10, -4 }, { -14496, 10, -4 }, { -9811, 10, -4 }, { 10133, 10, -4 }, { 22981, 10, -4 }, { 6649, 10, -4 }, { 30949, 10, -4 }, { 39049, 10, -4 }, { -535, 10, -4 }, { 31178, 10, -4 }, { -15634, 10, -4 }, { 8502, 10, -4 }, { 241, 10, -4 }, { -8294, 10, -4 }, { -8201, 10, -4 }, { -31134, 10, -4 }, { -6997, 10, -4 }, { -39395, 10, -4 }, { -15259, 10, -4 }, { -31458, 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, 8, 8, 9, 9, 15, 16, 17, 19, 19, 20, 21, 21, 22, 23, 26, 26, 28, 29, 30, 30, 34, 34, 35, 36, 37, 38 }, aid2 { 15, 17, 23, 27, 25, 27, 16, 18, 18, 20, 22, 21, 23, 25, 24, 24, 28, 29, 31, 32, 31, 32, 35, 36, 37, 38, 39, 39 } } } } } }, 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 { 794, 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 8 }, { 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 1 }, { 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 8 }, { 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 '00000371E07BB0004400000000000000000000000001200000003C78 C1020000000000B1FC00001E06100000000C0EE5DE26B5F6F7C8144AA803A6736440C288293527 F009D821BE6FD88E2EF3C5FFFB873D28ECD013F8E9A7B8D9F39E08400200020208001080040004 041000000000000000'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 "N-(4-benzyloxy-3-chloro-phenyl)-6-[5-[(1-oxo-1,4-thiazinan -4-yl)methyl]-2-furyl]quinazolin-4-amine" }, { 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 "N-(3-chloro-4-phenylmethoxyphenyl)-6-[5-[(1-oxo-1,4-thiazi nan-4-yl)methyl]-2-furanyl]-4-quinazolinamine" }, { 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 "N-(3-chloro-4-phenylmethoxyphenyl)-6-[5-[(1-oxo-1,4 -thiazinan-4-yl)methyl]furan-2-yl]quinazolin-4-amine" }, { 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 "N-(3-chloro-4-phenylmethoxyphenyl)-6-[5-[(1-oxo-1,4-thiazi nan-4-yl)methyl]furan-2-yl]quinazolin-4-amine" }, { 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 "N-(3-chloranyl-4-phenylmethoxy-phenyl)-6-[5-[(1-oxidanylid ene-1,4-thiazinan-4-yl)methyl]furan-2-yl]quinazolin-4-amine" }, { 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 "(4-benzoxy-3-chloro-phenyl)-[6-[5-[(1-keto-1,4-thiazinan-4 -yl)methyl]-2-furyl]quinazolin-4-yl]amine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C30H27ClN4O3S/c31-26-17-23(7-10-29(26)37-19-21-4- 2-1-3-5-21)34-30-25-16-22(6-9-27(25)32-20-33-30)28-11-8-24(38-28)18-35-12-14-3 9(36)15-13-35/h1-11,16-17,20H,12-15,18-19H2,(H,32,33,34)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "BDCAOKLPNVNFEL-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 49, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "558.1492396" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C30H27ClN4O3S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "559.1" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CS(=O)CCN1CC2=CC=C(O2)C3=CC4=C(C=C3)N=CN=C4NC5=CC(=C(C=C 5)OCC6=CC=CC=C6)Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CS(=O)CCN1CC2=CC=C(O2)C3=CC4=C(C=C3)N=CN=C4NC5=CC(=C(C=C 5)OCC6=CC=CC=C6)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 { 997, 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 "558.1492396" } }, count { heavy-atom 39, 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 1, tautomers -1 } } }