PC-Compounds ::= { { id { id cid 9931954 }, 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 }, element { f, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 10, 11, 11, 12, 12, 13, 13, 15, 15, 16, 16, 18, 18, 19, 19, 20, 20, 20, 21, 22, 23, 23, 24, 24, 24 }, aid2 { 17, 14, 9, 10, 27, 12, 14, 30, 23, 24, 39, 7, 8, 9, 10, 11, 12, 25, 26, 13, 15, 14, 16, 28, 29, 18, 19, 17, 31, 17, 32, 21, 33, 22, 34, 21, 22, 23, 35, 36, 37, 38, 40, 41, 42 }, order { single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, 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 }, conformers { { x { { 116378, 10, -4 }, { 112071, 10, -4 }, { 80363, 10, -4 }, { 96086, 10, -4 }, { 29944, 10, -4 }, { 82077, 10, -4 }, { 91086, 10, -4 }, { 79852, 10, -4 }, { 75607, 10, -4 }, { 90148, 10, -4 }, { 100096, 10, -4 }, { 86086, 10, -4 }, { 65662, 10, -4 }, { 102321, 10, -4 }, { 98709, 10, -4 }, { 108792, 10, -4 }, { 108094, 10, -4 }, { 59777, 10, -4 }, { 61604, 10, -4 }, { 45774, 10, -4 }, { 49833, 10, -4 }, { 5166, 10, -3 }, { 3583, 10, -3 }, { 2, 10, 0 }, { 75986, 10, -4 }, { 74266, 10, -4 }, { 77602, 10, -4 }, { 87466, 10, -4 }, { 805, 10, -2 }, { 98776, 10, -4 }, { 98222, 10, -4 }, { 114346, 10, -4 }, { 62293, 10, -4 }, { 65253, 10, -4 }, { 46183, 10, -4 }, { 49144, 10, -4 }, { 37545, 10, -4 }, { 3026, 10, -3 }, { 3246, 10, -3 }, { 20654, 10, -4 }, { 13835, 10, -4 }, { 19346, 10, -4 } }, y { { -22441, 10, -4 }, { 11262, 10, -4 }, { -16863, 10, -4 }, { 16855, 10, -4 }, { -12057, 10, -4 }, { -713, 10, -4 }, { -5051, 10, -4 }, { 9037, 10, -4 }, { -8192, 10, -4 }, { -15425, 10, -4 }, { -713, 10, -4 }, { 16855, 10, -4 }, { -7137, 10, -4 }, { 9037, 10, -4 }, { -21359, 10, -4 }, { -6447, 10, -4 }, { -1684, 10, -3 }, { -15222, 10, -4 }, { 2002, 10, -4 }, { -5027, 10, -4 }, { -14167, 10, -4 }, { 3057, 10, -4 }, { -3972, 10, -4 }, { -11002, 10, -4 }, { 13884, 10, -4 }, { 6347, 10, -4 }, { -22414, 10, -4 }, { 229, 10, -2 }, { 19545, 10, -4 }, { 22441, 10, -4 }, { -2754, 10, -3 }, { -3692, 10, -4 }, { -20888, 10, -4 }, { 7015, 10, -4 }, { -19179, 10, -4 }, { 8724, 10, -4 }, { 1986, 10, -4 }, { -1249, 10, -4 }, { -17723, 10, -4 }, { -4836, 10, -4 }, { -10348, 10, -4 }, { -17167, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 6, 6, 7, 7, 10, 11, 13, 13, 15, 16, 18, 19, 20, 20 }, aid2 { 9, 10, 7, 9, 10, 11, 15, 16, 18, 19, 17, 17, 21, 22, 21, 22 } } } } } }, 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 { 466, 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 3 }, { 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 3 }, { 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 '00000371E07B21000000000000000000000000000001600000003060 00000580000058B1F400001F00100000000C08C19E0C32C0F2C99000A803257254008280202502 200899A13864D80820F2C09591842108609600C8C9871C89C09EC0000040001200008000008000 240000000000000000'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 "6-fluoro-2-[4-(methylaminomethyl)phenyl]-3,10-diazatricycl o[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one" }, { 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 "6-fluoro-2-[4-(methylaminomethyl)phenyl]-3,10-diazatricycl o[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one" }, { 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 "6-fluoro-2-[4-(methylaminomethyl)phenyl]-3,10-diazatricycl o[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one" }, { 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 "6-fluoro-2-[4-(methylaminomethyl)phenyl]-3,10-diazatricycl o[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one" }, { 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 "6-fluoranyl-2-[4-(methylaminomethyl)phenyl]-3,10-diazatric yclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one" }, { 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 "6-fluoro-2-[4-(methylaminomethyl)phenyl]-3,10-diazatricycl o[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C19H18FN3O/c1-21-10-11-2-4-12(5-3-11)18-14-6-7-22 -19(24)15-8-13(20)9-16(23-18)17(14)15/h2-5,8-9,21,23H,6-7,10H2,1H3,(H,22,24)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "HMABYWSNWIZPAG-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 { 25, 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 "323.14339037" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C19H18FN3O" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "323.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CNCC1=CC=C(C=C1)C2=C3CCNC(=O)C4=C3C(=CC(=C4)F)N2" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CNCC1=CC=C(C=C1)C2=C3CCNC(=O)C4=C3C(=CC(=C4)F)N2" }, { 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 { 569, 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 "323.14339037" } }, count { heavy-atom 24, 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 5 } } }