PC-Compounds ::= { { id { id cid 44565097 }, 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 }, element { f, 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, 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, 3, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 29 }, aid2 { 30, 8, 9, 12, 14, 19, 48, 28, 29, 6, 7, 10, 31, 8, 32, 33, 9, 34, 35, 36, 37, 38, 39, 11, 40, 41, 13, 15, 42, 43, 44, 14, 45, 16, 17, 46, 17, 18, 47, 19, 20, 21, 22, 23, 24, 25, 28, 49, 29, 50, 26, 51, 27, 52, 30, 53, 30, 54, 55, 56 }, order { single, single, single, single, single, single, single, 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, single, double, double, single, 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, 55, 56 }, conformers { { x { { 13592, 10, -3 }, { 2866, 10, -3 }, { 90084, 10, -4 }, { 99404, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 2, 10, 0 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 90084, 10, -4 }, { 9592, 10, -3 }, { 93191, 10, -4 }, { 10592, 10, -3 }, { 102976, 10, -4 }, { 86512, 10, -4 }, { 11092, 10, -3 }, { 11092, 10, -3 }, { 12092, 10, -3 }, { 12092, 10, -3 }, { 106082, 10, -4 }, { 89619, 10, -4 }, { 12592, 10, -3 }, { 45981, 10, -4 }, { 33335, 10, -4 }, { 41306, 10, -4 }, { 52087, 10, -4 }, { 48101, 10, -4 }, { 22554, 10, -4 }, { 2654, 10, -3 }, { 41306, 10, -4 }, { 33335, 10, -4 }, { 50656, 10, -4 }, { 58626, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 71962, 10, -4 }, { 57932, 10, -4 }, { 71962, 10, -4 }, { 9201, 10, -3 }, { 107116, 10, -4 }, { 80445, 10, -4 }, { 10782, 10, -3 }, { 10782, 10, -3 }, { 12402, 10, -3 }, { 12402, 10, -3 }, { 112149, 10, -4 }, { 85478, 10, -4 } }, y { { -11311, 10, -4 }, { -6311, 10, -4 }, { -19358, 10, -4 }, { 25252, 10, -4 }, { -16311, 10, -4 }, { -21311, 10, -4 }, { -6311, 10, -4 }, { -16311, 10, -4 }, { -1311, 10, -4 }, { -21311, 10, -4 }, { -16311, 10, -4 }, { -1311, 10, -4 }, { -21311, 10, -4 }, { -16311, 10, -4 }, { -6311, 10, -4 }, { -6311, 10, -4 }, { -1311, 10, -4 }, { -3264, 10, -4 }, { -11311, 10, -4 }, { 6241, 10, -4 }, { -11311, 10, -4 }, { 8304, 10, -4 }, { 13684, 10, -4 }, { -19971, 10, -4 }, { -2651, 10, -4 }, { -19971, 10, -4 }, { -2651, 10, -4 }, { 17809, 10, -4 }, { 2319, 10, -3 }, { -11311, 10, -4 }, { -22511, 10, -4 }, { -26061, 10, -4 }, { -26061, 10, -4 }, { -7388, 10, -4 }, { -485, 10, -4 }, { -15235, 10, -4 }, { -22137, 10, -4 }, { 3438, 10, -4 }, { 3438, 10, -4 }, { -26061, 10, -4 }, { -26061, 10, -4 }, { 4058, 10, -4 }, { 1789, 10, -4 }, { -6681, 10, -4 }, { -27511, 10, -4 }, { -3211, 10, -4 }, { 4889, 10, -4 }, { -25252, 10, -4 }, { 3689, 10, -4 }, { 12406, 10, -4 }, { -25341, 10, -4 }, { 2718, 10, -4 }, { -25341, 10, -4 }, { 2718, 10, -4 }, { 19087, 10, -4 }, { 27804, 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 { 3, 3, 4, 4, 11, 11, 13, 14, 15, 16, 16, 18, 20, 20, 21, 21, 22, 23, 24, 25, 26, 27 }, aid2 { 14, 19, 28, 29, 13, 15, 14, 16, 17, 17, 18, 19, 22, 23, 24, 25, 28, 29, 26, 27, 30, 30 } } } } } }, 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 { 534, 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 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 4 }, { 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 '00000371E07B01000000000000000000000000000001600000003C78 8100000000005801FC00001D00100000000D08C11E0C3EC0F3C99000A003346744008280203102 2008D9203864980820E2C09191842008609000C8C8071080C00EC0000040000200008000008000 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)-6-[(1-methyl-4-piperidyl)methyl]-3-(4-p yridyl)-1H-indole" }, { 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)-6-[(1-methyl-4-piperidinyl)methyl]-3-py ridin-4-yl-1H-indole" }, { 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)-6-[(1-methylpiperidin-4-yl)methyl]-3-py ridin-4-yl-1H-indole" }, { 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)-6-[(1-methylpiperidin-4-yl)methyl]-3-py ridin-4-yl-1H-indole" }, { 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)-6-[(1-methylpiperidin-4-yl)methyl]-3-py ridin-4-yl-1H-indole" }, { 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)-6-[(1-methyl-4-piperidyl)methyl]-3-(4-p yridyl)-1H-indole" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C26H26FN3/c1-30-14-10-18(11-15-30)16-19-2-7-23-24 (17-19)29-26(21-3-5-22(27)6-4-21)25(23)20-8-12-28-13-9-20/h2-9,12-13,17-18,29H ,10-11,14-16H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "GANUZQYHJCJDNI-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 { 54, 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 "399.21107600" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C26H26FN3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "399.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CN1CCC(CC1)CC2=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 "CN1CCC(CC1)CC2=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 { 319, 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 "399.21107600" } }, count { heavy-atom 30, 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 } } }