PC-Compounds ::= { { id { id cid 3837201 }, 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 }, element { f, f, f, f, f, o, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 6, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 16, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 29, 30, 30, 31, 32, 33, 34 }, aid2 { 31, 32, 33, 34, 35, 12, 22, 22, 27, 30, 14, 15, 16, 15, 18, 22, 24, 47, 13, 15, 36, 14, 37, 38, 39, 40, 17, 41, 42, 18, 19, 20, 21, 43, 23, 44, 23, 45, 46, 25, 26, 28, 48, 29, 49, 28, 29, 50, 51, 31, 32, 34, 33, 35, 35 }, order { single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, double, single, double } }, stereo { tetrahedral { center 12, above 6, top 13, bottom 15, below 36, 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 }, conformers { { x { { 139491, 10, -4 }, { 106564, 10, -4 }, { 112778, 10, -4 }, { 145705, 10, -4 }, { 132348, 10, -4 }, { 67889, 10, -4 }, { 84353, 10, -4 }, { 119921, 10, -4 }, { 55321, 10, -4 }, { 4666, 10, -3 }, { 80781, 10, -4 }, { 64783, 10, -4 }, { 70619, 10, -4 }, { 64783, 10, -4 }, { 55321, 10, -4 }, { 4666, 10, -3 }, { 38, 10, -1 }, { 38, 10, -1 }, { 29061, 10, -4 }, { 29061, 10, -4 }, { 2, 10, 0 }, { 77674, 10, -4 }, { 2, 10, 0 }, { 90566, 10, -4 }, { 97245, 10, -4 }, { 93673, 10, -4 }, { 110136, 10, -4 }, { 10703, 10, -3 }, { 103458, 10, -4 }, { 123028, 10, -4 }, { 132813, 10, -4 }, { 11635, 10, -3 }, { 119456, 10, -4 }, { 13592, 10, -3 }, { 129241, 10, -4 }, { 70908, 10, -4 }, { 75228, 10, -4 }, { 75228, 10, -4 }, { 70157, 10, -4 }, { 62272, 10, -4 }, { 50646, 10, -4 }, { 42675, 10, -4 }, { 29132, 10, -4 }, { 29132, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 }, { 7664, 10, -3 }, { 95318, 10, -4 }, { 89532, 10, -4 }, { 11117, 10, -3 }, { 105384, 10, -4 } }, y { { -8972, 10, -4 }, { -19733, 10, -4 }, { -38744, 10, -4 }, { -27982, 10, -4 }, { -42868, 10, -4 }, { 14969, 10, -4 }, { 2035, 10, -3 }, { -4847, 10, -4 }, { 37521, 10, -4 }, { 22521, 10, -4 }, { 3402, 10, -4 }, { 24474, 10, -4 }, { 32521, 10, -4 }, { 40569, 10, -4 }, { 27521, 10, -4 }, { 42521, 10, -4 }, { 37521, 10, -4 }, { 27521, 10, -4 }, { 42868, 10, -4 }, { 22175, 10, -4 }, { 3773, 10, -3 }, { 12907, 10, -4 }, { 27313, 10, -4 }, { 1339, 10, -4 }, { 8782, 10, -4 }, { -8166, 10, -4 }, { -2785, 10, -4 }, { 672, 10, -3 }, { -10228, 10, -4 }, { -14352, 10, -4 }, { -16415, 10, -4 }, { -21796, 10, -4 }, { -31301, 10, -4 }, { -2592, 10, -3 }, { -33363, 10, -4 }, { 23512, 10, -4 }, { 28374, 10, -4 }, { 36669, 10, -4 }, { 43661, 10, -4 }, { 46238, 10, -4 }, { 47271, 10, -4 }, { 47271, 10, -4 }, { 49068, 10, -4 }, { 15975, 10, -4 }, { 4085, 10, -3 }, { 24193, 10, -4 }, { -1213, 10, -4 }, { 14676, 10, -4 }, { -1278, 10, -3 }, { 11335, 10, -4 }, { -16121, 10, -4 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 12, 17, 17, 18, 19, 20, 21, 24, 24, 25, 26, 27, 27, 30, 30, 31, 32, 33, 34 }, aid2 { 6, 18, 19, 20, 21, 23, 23, 25, 26, 28, 29, 28, 29, 31, 32, 34, 33, 35, 35 } } } } } }, 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 { 782, 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 9 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 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 '00000371E07B31C00000000000000000000000000001600000003060 C1000000000040815000001F00100000000C1CE1980E31CE83C00400A80226627C048208012122 000988003E6C890E2622C4F99B8F3828E6D411D8E807B0C0000E00400000000200000080000000 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 "1,2,3,9-tetrahydropyrrolo[2,1-b]quinazolin-3-yl N-[4-(2,3,4,5,6-pentafluorophenoxy)phenyl]carbamate" }, { 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-[4-(2,3,4,5,6-pentafluorophenoxy)phenyl]carbamic acid 1,2,3,9-tetrahydropyrrolo[2,1-b]quinazolin-3-yl ester" }, { 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 "1,2,3,9-tetrahydropyrrolo[2,1-b]quinazolin-3-yl N-[4-(2,3,4,5,6-pentafluorophenoxy)phenyl]carbamate" }, { 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 "1,2,3,9-tetrahydropyrrolo[2,1-b]quinazolin-3-yl N-[4-(2,3,4,5,6-pentafluorophenoxy)phenyl]carbamate" }, { 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 "1,2,3,9-tetrahydropyrrolo[2,1-b]quinazolin-3-yl N-[4-[2,3,4,5,6-pentakis(fluoranyl)phenoxy]phenyl]carbamate" }, { 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 "N-[4-(2,3,4,5,6-pentafluorophenoxy)phenyl]carbamic acid 1,2,3,9-tetrahydropyrrolo[2,1-b]quinazolin-3-yl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C24H16F5N3O3/c25-17-18(26)20(28)22(21(29)19(17)27 )34-14-7-5-13(6-8-14)30-24(33)35-16-9-10-32-11-12-3-1-2-4-15(12)31-23(16)32/h1 -8,16H,9-11H2,(H,30,33)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "XEPDUUDDAVKNBZ-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 { 44, 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 "489.11118219" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C24H16F5N3O3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "489.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CN2CC3=CC=CC=C3N=C2C1OC(=O)NC4=CC=C(C=C4)OC5=C(C(=C(C(=C 5F)F)F)F)F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CN2CC3=CC=CC=C3N=C2C1OC(=O)NC4=CC=C(C=C4)OC5=C(C(=C(C(=C 5F)F)F)F)F" }, { 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 { 632, 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 "489.11118219" } }, count { heavy-atom 35, 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 } } }