PC-Compounds ::= { { id { id cid 44565145 }, 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 }, element { f, 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, 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, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13, 13, 13, 14, 15, 15, 15, 16, 16, 17, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 30 }, aid2 { 31, 11, 7, 8, 11, 9, 10, 15, 14, 17, 44, 29, 30, 9, 32, 33, 10, 34, 35, 36, 37, 38, 39, 12, 18, 19, 14, 16, 20, 18, 40, 41, 42, 17, 21, 22, 43, 20, 45, 46, 25, 26, 23, 24, 27, 47, 28, 48, 29, 49, 30, 50, 31, 51, 31, 52, 53, 54 }, order { single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, double, single, single, single, double, single, single, single, double, single, double, 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, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54 }, conformers { { x { { 13592, 10, -3 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 90084, 10, -4 }, { 99404, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 80622, 10, -4 }, { 2, 10, 0 }, { 90084, 10, -4 }, { 9592, 10, -3 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 93191, 10, -4 }, { 10592, 10, -3 }, { 11092, 10, -3 }, { 11092, 10, -3 }, { 86512, 10, -4 }, { 102976, 10, -4 }, { 12092, 10, -3 }, { 12092, 10, -3 }, { 89619, 10, -4 }, { 106082, 10, -4 }, { 12592, 10, -3 }, { 33335, 10, -4 }, { 41306, 10, -4 }, { 52087, 10, -4 }, { 48101, 10, -4 }, { 22554, 10, -4 }, { 2654, 10, -3 }, { 41306, 10, -4 }, { 33335, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 71962, 10, -4 }, { 9201, 10, -3 }, { 57932, 10, -4 }, { 71962, 10, -4 }, { 10782, 10, -3 }, { 10782, 10, -3 }, { 80445, 10, -4 }, { 107116, 10, -4 }, { 12402, 10, -3 }, { 12402, 10, -3 }, { 85478, 10, -4 }, { 112149, 10, -4 } }, y { { -8281, 10, -4 }, { -28282, 10, -4 }, { -13282, 10, -4 }, { -3281, 10, -4 }, { -16329, 10, -4 }, { 28282, 10, -4 }, { -18282, 10, -4 }, { -3281, 10, -4 }, { -13282, 10, -4 }, { 1719, 10, -4 }, { -18282, 10, -4 }, { -13282, 10, -4 }, { -3281, 10, -4 }, { -13282, 10, -4 }, { 1719, 10, -4 }, { -234, 10, -4 }, { -8281, 10, -4 }, { -18282, 10, -4 }, { -3281, 10, -4 }, { 1719, 10, -4 }, { 9271, 10, -4 }, { -8281, 10, -4 }, { 379, 10, -4 }, { -16942, 10, -4 }, { 16714, 10, -4 }, { 11333, 10, -4 }, { 379, 10, -4 }, { -16942, 10, -4 }, { 26219, 10, -4 }, { 20838, 10, -4 }, { -8281, 10, -4 }, { -23031, 10, -4 }, { -23031, 10, -4 }, { -4358, 10, -4 }, { 2545, 10, -4 }, { -12205, 10, -4 }, { -19108, 10, -4 }, { 6468, 10, -4 }, { 6468, 10, -4 }, { 7088, 10, -4 }, { 4819, 10, -4 }, { -3651, 10, -4 }, { -24482, 10, -4 }, { -22222, 10, -4 }, { -181, 10, -4 }, { 7919, 10, -4 }, { 5748, 10, -4 }, { -22311, 10, -4 }, { 15436, 10, -4 }, { 6719, 10, -4 }, { 5748, 10, -4 }, { -22311, 10, -4 }, { 30834, 10, -4 }, { 22117, 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 }, aid1 { 5, 5, 6, 6, 12, 12, 13, 13, 13, 14, 16, 19, 21, 21, 22, 22, 23, 24, 25, 26, 27, 28 }, aid2 { 14, 17, 29, 30, 18, 19, 14, 16, 20, 18, 17, 20, 25, 26, 23, 24, 27, 28, 29, 30, 31, 31 } } } } } }, 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 { 611, 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 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 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 '00000371E07BA1000000000000000000000000000001600000003C78 8100000000005801FC00001F00100000000C08C19E0C3EC0F3C99000A803357754008280203502 2008D9213864D80860F2C09591942108609600C8C9871C88C08EC0000040000200008000008000 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-(4-fluorophenyl)-3-(4-pyridyl)-1H-indol-6-yl]-(4-methyl piperazin-1-yl)methanone" }, { 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-(4-fluorophenyl)-3-pyridin-4-yl-1H-indol-6-yl]-(4-methy l-1-piperazinyl)methanone" }, { 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-(4-fluorophenyl)-3-pyridin-4-yl-1H-indol-6-yl]-( 4-methylpiperazin-1-yl)methanone" }, { 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-(4-fluorophenyl)-3-pyridin-4-yl-1H-indol-6-yl]-(4-methy lpiperazin-1-yl)methanone" }, { 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-(4-fluorophenyl)-3-pyridin-4-yl-1H-indol-6-yl]-(4-methy lpiperazin-1-yl)methanone" }, { 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-(4-fluorophenyl)-3-(4-pyridyl)-1H-indol-6-yl]-(4-methyl piperazino)methanone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C25H23FN4O/c1-29-12-14-30(15-13-29)25(31)19-4-7-2 1-22(16-19)28-24(18-2-5-20(26)6-3-18)23(21)17-8-10-27-11-9-17/h2-11,16,28H,12- 15H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "KXLRVOCBJCYVDU-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 { 36, 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 "414.18558953" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C25H23FN4O" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "414.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CN1CCN(CC1)C(=O)C2=CC3=C(C=C2)C(=C(N3)C4=CC=C(C=C4)F)C5=CC =NC=C5" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CN1CCN(CC1)C(=O)C2=CC3=C(C=C2)C(=C(N3)C4=CC=C(C=C4)F)C5=CC =NC=C5" }, { 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 { 522, 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 "414.18558953" } }, count { heavy-atom 31, 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 } } }