PC-Compounds ::= { { id { id cid 44564997 }, 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 }, element { f, 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, 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, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 15, 16, 16, 17, 18, 18, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 28, 29 }, aid2 { 27, 9, 10, 15, 14, 19, 45, 21, 29, 28, 29, 7, 8, 11, 30, 9, 31, 32, 10, 33, 34, 35, 36, 37, 38, 12, 13, 14, 39, 17, 40, 16, 41, 42, 43, 17, 18, 44, 19, 21, 20, 22, 23, 24, 25, 46, 26, 47, 28, 48, 27, 49, 27, 50, 51, 52 }, order { single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, 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 }, conformers { { x { { 12726, 10, -3 }, { 2866, 10, -3 }, { 81424, 10, -4 }, { 94315, 10, -4 }, { 90744, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 2, 10, 0 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 81424, 10, -4 }, { 8726, 10, -3 }, { 9726, 10, -3 }, { 8453, 10, -3 }, { 10226, 10, -3 }, { 10226, 10, -3 }, { 77852, 10, -4 }, { 11226, 10, -3 }, { 11226, 10, -3 }, { 11726, 10, -3 }, { 80958, 10, -4 }, { 97422, 10, -4 }, { 45981, 10, -4 }, { 41306, 10, -4 }, { 33335, 10, -4 }, { 48101, 10, -4 }, { 52087, 10, -4 }, { 2654, 10, -3 }, { 22554, 10, -4 }, { 33335, 10, -4 }, { 41306, 10, -4 }, { 63301, 10, -4 }, { 49272, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 63301, 10, -4 }, { 8335, 10, -3 }, { 9916, 10, -3 }, { 9916, 10, -3 }, { 71785, 10, -4 }, { 11536, 10, -3 }, { 11536, 10, -3 }, { 76818, 10, -4 }, { 103489, 10, -4 } }, y { { -5781, 10, -4 }, { -25782, 10, -4 }, { -13829, 10, -4 }, { 13833, 10, -4 }, { 30782, 10, -4 }, { -15782, 10, -4 }, { -10782, 10, -4 }, { -25782, 10, -4 }, { -15782, 10, -4 }, { -30782, 10, -4 }, { -10782, 10, -4 }, { -15782, 10, -4 }, { -781, 10, -4 }, { -10782, 10, -4 }, { -30782, 10, -4 }, { -781, 10, -4 }, { 4219, 10, -4 }, { 2266, 10, -4 }, { -5781, 10, -4 }, { -5781, 10, -4 }, { 11771, 10, -4 }, { 2879, 10, -4 }, { -14442, 10, -4 }, { 19214, 10, -4 }, { 2879, 10, -4 }, { -14442, 10, -4 }, { -5781, 10, -4 }, { 28719, 10, -4 }, { 23338, 10, -4 }, { -9581, 10, -4 }, { -6032, 10, -4 }, { -6032, 10, -4 }, { -31608, 10, -4 }, { -24705, 10, -4 }, { -9955, 10, -4 }, { -16858, 10, -4 }, { -35531, 10, -4 }, { -35531, 10, -4 }, { -21982, 10, -4 }, { 2319, 10, -4 }, { -25412, 10, -4 }, { -33882, 10, -4 }, { -36151, 10, -4 }, { 10418, 10, -4 }, { -19722, 10, -4 }, { 8248, 10, -4 }, { -19811, 10, -4 }, { 17936, 10, -4 }, { 8248, 10, -4 }, { -19811, 10, -4 }, { 33334, 10, -4 }, { 24617, 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, 5, 5, 11, 11, 12, 13, 14, 16, 16, 18, 20, 20, 21, 22, 23, 24, 25, 26 }, aid2 { 14, 19, 21, 29, 28, 29, 12, 13, 14, 17, 16, 17, 18, 19, 22, 23, 24, 25, 26, 28, 27, 27 } } } } } }, 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 { 529, 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 '00000371E07B81000000000000000000000000000001600000003C78 8100000000005801FC00001D00100000000D08C11E0C3FD0F7C99000A003346764008280293102 A009D9203864988828E2C0D9D1842408689002C8C8271080C00EC0000040000200008000008000 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)-3-pyrimidin-4- yl-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)-3-(4-pyrimid inyl)-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)-3-pyrimidin- 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)-3-pyrimidin- 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)-3-pyrimidin- 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)-3-(4-pyrimidyl )-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/C24H23FN4/c1-29-12-9-16(10-13-29)18-4-7-20-22(14- 18)28-24(17-2-5-19(25)6-3-17)23(20)21-8-11-26-15-27-21/h2-8,11,14-16,28H,9-10, 12-13H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "PPFKDEGTPWMWRB-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 { 43, 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 "386.19067491" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C24H23FN4" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "386.5" }, { 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)C2=CC3=C(C=C2)C(=C(N3)C4=CC=C(C=C4)F)C5=NC=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)C2=CC3=C(C=C2)C(=C(N3)C4=CC=C(C=C4)F)C5=NC=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 { 448, 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 "386.19067491" } }, count { heavy-atom 29, 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 } } }