PC-Compounds ::= { { id { id cid 44565147 }, 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, n, 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, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 16, 17, 17, 18, 19, 19, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28 }, aid2 { 29, 10, 11, 16, 15, 20, 46, 21, 30, 28, 30, 30, 53, 54, 8, 9, 12, 31, 10, 32, 33, 11, 34, 35, 36, 37, 38, 39, 13, 14, 15, 40, 18, 41, 17, 42, 43, 44, 18, 19, 45, 20, 21, 22, 25, 23, 24, 26, 47, 27, 48, 28, 49, 29, 50, 29, 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, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, double, 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 { { 12726, 10, -3 }, { 2866, 10, -3 }, { 81424, 10, -4 }, { 94315, 10, -4 }, { 90744, 10, -4 }, { 107207, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 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 }, { 8453, 10, -3 }, { 9726, 10, -3 }, { 10226, 10, -3 }, { 10226, 10, -3 }, { 77852, 10, -4 }, { 11226, 10, -3 }, { 11226, 10, -3 }, { 80958, 10, -4 }, { 11726, 10, -3 }, { 97422, 10, -4 }, { 45981, 10, -4 }, { 48101, 10, -4 }, { 52087, 10, -4 }, { 41306, 10, -4 }, { 33335, 10, -4 }, { 33335, 10, -4 }, { 41306, 10, -4 }, { 2654, 10, -3 }, { 22554, 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 }, { 109133, 10, -4 }, { 111348, 10, -4 } }, y { { -6038, 10, -4 }, { -26038, 10, -4 }, { -14085, 10, -4 }, { 13577, 10, -4 }, { 30525, 10, -4 }, { 25144, 10, -4 }, { -16038, 10, -4 }, { -26038, 10, -4 }, { -11038, 10, -4 }, { -31038, 10, -4 }, { -16038, 10, -4 }, { -11038, 10, -4 }, { -16038, 10, -4 }, { -1038, 10, -4 }, { -11038, 10, -4 }, { -31038, 10, -4 }, { -1038, 10, -4 }, { 3962, 10, -4 }, { 201, 10, -3 }, { -6038, 10, -4 }, { 11515, 10, -4 }, { -6038, 10, -4 }, { -14698, 10, -4 }, { 2623, 10, -4 }, { 18958, 10, -4 }, { -14698, 10, -4 }, { 2623, 10, -4 }, { 28463, 10, -4 }, { -6038, 10, -4 }, { 23082, 10, -4 }, { -9838, 10, -4 }, { -31864, 10, -4 }, { -24961, 10, -4 }, { -6288, 10, -4 }, { -6288, 10, -4 }, { -35787, 10, -4 }, { -35787, 10, -4 }, { -10212, 10, -4 }, { -17114, 10, -4 }, { -22238, 10, -4 }, { 2062, 10, -4 }, { -25668, 10, -4 }, { -34138, 10, -4 }, { -36407, 10, -4 }, { 10162, 10, -4 }, { -19978, 10, -4 }, { -20067, 10, -4 }, { 7992, 10, -4 }, { 17679, 10, -4 }, { -20067, 10, -4 }, { 7992, 10, -4 }, { 33078, 10, -4 }, { 31038, 10, -4 }, { 2053, 10, -3 } }, 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, 12, 12, 13, 14, 15, 17, 17, 19, 21, 22, 22, 23, 24, 25, 26, 27 }, aid2 { 15, 20, 21, 30, 28, 30, 13, 14, 15, 18, 17, 18, 19, 20, 25, 23, 24, 26, 27, 28, 29, 29 } } } } } }, 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 { 56, 10, 1 } }, { 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 5 }, { 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 2 }, { 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 "4-[2-(4-fluorophenyl)-6-(1-methyl-4-piperidyl)-1H-indol-3- yl]pyrimidin-2-amine" }, { 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 "4-[2-(4-fluorophenyl)-6-(1-methyl-4-piperidinyl)-1H-indol- 3-yl]-2-pyrimidinamine" }, { 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 "4-[2-(4-fluorophenyl)-6-(1-methylpiperidin-4-yl)-1H -indol-3-yl]pyrimidin-2-amine" }, { 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 "4-[2-(4-fluorophenyl)-6-(1-methylpiperidin-4-yl)-1H-indol- 3-yl]pyrimidin-2-amine" }, { 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 "4-[2-(4-fluorophenyl)-6-(1-methylpiperidin-4-yl)-1H-indol- 3-yl]pyrimidin-2-amine" }, { 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 "[4-[2-(4-fluorophenyl)-6-(1-methyl-4-piperidyl)-1H-indol-3 -yl]pyrimidin-2-yl]amine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C24H24FN5/c1-30-12-9-15(10-13-30)17-4-7-19-21(14- 17)28-23(16-2-5-18(25)6-3-16)22(19)20-8-11-27-24(26)29-20/h2-8,11,14-15,28H,9- 10,12-13H2,1H3,(H2,26,27,29)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "CKQLSZGDNOQAGM-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 { 4, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "401.20157395" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C24H24FN5" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "401.5" }, { 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)N" }, { 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)N" }, { 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 { 708, 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 "401.20157395" } }, 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 } } }