PC-Compounds ::= { { id { id cid 69753760 }, 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, 67, 68, 69, 70, 71, 72, 73, 74, 75 }, element { cl, s, f, o, 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, 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, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 4, 4, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 19, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28, 30, 30, 31, 32, 32, 33, 33, 34, 34, 36, 37, 37, 37, 38, 38, 39, 39, 40, 40, 41, 42, 42, 43 }, aid2 { 35, 5, 6, 15, 19, 41, 18, 21, 34, 37, 12, 16, 51, 29, 30, 65, 27, 31, 29, 31, 13, 14, 44, 15, 45, 46, 17, 47, 48, 49, 50, 18, 52, 53, 54, 55, 56, 20, 57, 58, 59, 22, 60, 22, 23, 61, 24, 26, 25, 62, 27, 29, 28, 63, 28, 64, 32, 33, 66, 35, 67, 36, 68, 35, 36, 69, 38, 70, 71, 39, 40, 41, 72, 42, 73, 43, 43, 74, 75 }, order { single, double, double, single, 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, single, single, single, single, double, single, single, single, 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 } }, stereo { tetrahedral { center 12, above 8, top 13, bottom 14, below 44, 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, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75 }, conformers { { x { { 134587, 10, -4 }, { 29945, 10, -4 }, { 177712, 10, -4 }, { 81765, 10, -4 }, { 3099, 10, -3 }, { 289, 10, -2 }, { 152022, 10, -4 }, { 5797, 10, -3 }, { 117614, 10, -4 }, { 11773, 10, -3 }, { 126791, 10, -4 }, { 53903, 10, -4 }, { 43958, 10, -4 }, { 59781, 10, -4 }, { 3989, 10, -3 }, { 67916, 10, -4 }, { 55714, 10, -4 }, { 71983, 10, -4 }, { 2, 10, 0 }, { 66983, 10, -4 }, { 8281, 10, -3 }, { 73674, 10, -4 }, { 9147, 10, -3 }, { 10013, 10, -3 }, { 108791, 10, -4 }, { 9147, 10, -3 }, { 108791, 10, -4 }, { 10013, 10, -3 }, { 11773, 10, -3 }, { 126216, 10, -4 }, { 126791, 10, -4 }, { 126101, 10, -4 }, { 134934, 10, -4 }, { 14342, 10, -3 }, { 134702, 10, -4 }, { 143535, 10, -4 }, { 160739, 10, -4 }, { 169341, 10, -4 }, { 169225, 10, -4 }, { 178059, 10, -4 }, { 177827, 10, -4 }, { 18666, 10, -3 }, { 186545, 10, -4 }, { 50259, 10, -4 }, { 4439, 10, -3 }, { 37942, 10, -4 }, { 64921, 10, -4 }, { 64088, 10, -4 }, { 39458, 10, -4 }, { 45906, 10, -4 }, { 54326, 10, -4 }, { 67483, 10, -4 }, { 73931, 10, -4 }, { 5005, 10, -3 }, { 53192, 10, -4 }, { 61377, 10, -4 }, { 19352, 10, -4 }, { 13834, 10, -4 }, { 20648, 10, -4 }, { 60817, 10, -4 }, { 72385, 10, -4 }, { 10013, 10, -3 }, { 86101, 10, -4 }, { 10013, 10, -3 }, { 112209, 10, -4 }, { 132148, 10, -4 }, { 120696, 10, -4 }, { 135005, 10, -4 }, { 14894, 10, -3 }, { 164779, 10, -4 }, { 156809, 10, -4 }, { 163821, 10, -4 }, { 17813, 10, -3 }, { 192065, 10, -4 }, { 191878, 10, -4 } }, y { { -22696, 10, -4 }, { -24718, 10, -4 }, { -38195, 10, -4 }, { 7903, 10, -4 }, { -34663, 10, -4 }, { -14773, 10, -4 }, { -12896, 10, -4 }, { -4356, 10, -4 }, { 7503, 10, -4 }, { 38195, 10, -4 }, { 2264, 10, -3 }, { -13492, 10, -4 }, { -14537, 10, -4 }, { -21582, 10, -4 }, { -23673, 10, -4 }, { -3311, 10, -4 }, { -30718, 10, -4 }, { 5824, 10, -4 }, { -25763, 10, -4 }, { 14485, 10, -4 }, { 17849, 10, -4 }, { 21916, 10, -4 }, { 22849, 10, -4 }, { 17849, 10, -4 }, { 22849, 10, -4 }, { 32849, 10, -4 }, { 32849, 10, -4 }, { 37849, 10, -4 }, { 17502, 10, -4 }, { 2403, 10, -4 }, { 33057, 10, -4 }, { -7596, 10, -4 }, { 7302, 10, -4 }, { -7797, 10, -4 }, { -12696, 10, -4 }, { 2203, 10, -4 }, { -7997, 10, -4 }, { -13097, 10, -4 }, { -23096, 10, -4 }, { -8197, 10, -4 }, { -28196, 10, -4 }, { -13297, 10, -4 }, { -23296, 10, -4 }, { -8476, 10, -4 }, { -8352, 10, -4 }, { -13037, 10, -4 }, { -25049, 10, -4 }, { -17122, 10, -4 }, { -29858, 10, -4 }, { -25173, 10, -4 }, { 659, 10, -4 }, { -9496, 10, -4 }, { -4811, 10, -4 }, { -28196, 10, -4 }, { -36382, 10, -4 }, { -33239, 10, -4 }, { -19597, 10, -4 }, { -26411, 10, -4 }, { -31929, 10, -4 }, { 15133, 10, -4 }, { 2798, 10, -3 }, { 11649, 10, -4 }, { 35949, 10, -4 }, { 44049, 10, -4 }, { 4465, 10, -4 }, { 36178, 10, -4 }, { -10634, 10, -4 }, { 13502, 10, -4 }, { 524, 10, -3 }, { -3294, 10, -4 }, { -3202, 10, -4 }, { -26134, 10, -4 }, { -1998, 10, -4 }, { -10259, 10, -4 }, { -26458, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 10, 10, 11, 11, 12, 18, 20, 21, 23, 23, 24, 25, 25, 26, 27, 30, 30, 32, 33, 34, 34, 38, 38, 39, 40, 41, 42 }, aid2 { 18, 21, 27, 31, 29, 31, 14, 20, 22, 22, 24, 26, 25, 27, 29, 28, 28, 32, 33, 35, 36, 35, 36, 39, 40, 41, 42, 43, 43 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 96, 10, 1 } }, { 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 9 }, { 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 2 }, { 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 13 }, { 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 '00000371F07FB9004400000000000000000000000001200000003C60 C1000000000000B1FC00001F06100000000C2EE5DE2EB7F6F6C8144AA803A6736470C288293527 F009D8A1BE6FD88E2EF3E5FFFB873D28ECD013D8E9A7B8D9F39E08400200020208001080040004 041000000000000000'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 "N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[[(1-e thyl-3-methylsulfonyl-propyl)amino]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 "2021.05.07" }, value sval "N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(1-me thylsulfonylpentan-3-ylamino)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 "2021.05.07" }, value sval "N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5 -[(1-methylsulfonylpentan-3-ylamino)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 "2021.05.07" }, value sval "N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(1-me thylsulfonylpentan-3-ylamino)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 "2021.05.07" }, value sval "N-[3-chloranyl-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(1 -methylsulfonylpentan-3-ylamino)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 "2021.05.07" }, value sval "[5-[4-[3-chloro-4-(3-fluorobenzyl)oxy-anilino]quinazolin-6 -yl]-2-furyl]methyl-(1-ethyl-3-mesyl-propyl)amine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C32H32ClFN4O4S/c1-3-24(13-14-43(2,39)40)35-18-26- 9-12-30(42-26)22-7-10-29-27(16-22)32(37-20-36-29)38-25-8-11-31(28(33)17-25)41- 19-21-5-4-6-23(34)15-21/h4-12,15-17,20,24,35H,3,13-14,18-19H2,1-2H3,(H,36,37,3 8)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "FOFXZHDWTJKSHW-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 64, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "622.1816825" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C32H32ClFN4O4S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "623.1" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCC(CCS(=O)(=O)C)NCC1=CC=C(O1)C2=CC3=C(C=C2)N=CN=C3NC4=CC( =C(C=C4)OCC5=CC(=CC=C5)F)Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCC(CCS(=O)(=O)C)NCC1=CC=C(O1)C2=CC3=C(C=C2)N=CN=C3NC4=CC( =C(C=C4)OCC5=CC(=CC=C5)F)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 { 115, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "622.1816825" } }, count { heavy-atom 43, 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 1, tautomers -1 } } }