PC-Compounds ::= { { id { id cid 655976 }, 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, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67 }, element { f, o, n, 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, 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, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 23, 23, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 34, 34, 35, 35 }, aid2 { 36, 18, 19, 9, 10, 13, 11, 12, 15, 14, 16, 17, 7, 15, 21, 24, 21, 22, 11, 37, 38, 12, 39, 40, 41, 42, 43, 44, 14, 45, 46, 47, 48, 20, 18, 49, 50, 19, 51, 52, 53, 54, 55, 56, 22, 57, 23, 25, 24, 58, 26, 27, 28, 29, 30, 31, 59, 32, 60, 34, 61, 35, 62, 33, 63, 33, 64, 65, 36, 66, 36, 67 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, 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, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67 }, conformers { { x { { 1186, 10, -2 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 72764, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 72764, 10, -4 }, { 786, 10, -2 }, { 3732, 10, -3 }, { 886, 10, -2 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 936, 10, -2 }, { 936, 10, -2 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 1036, 10, -2 }, { 1036, 10, -2 }, { 1086, 10, -2 }, { 65422, 10, -4 }, { 69407, 10, -4 }, { 39875, 10, -4 }, { 4386, 10, -3 }, { 69407, 10, -4 }, { 65422, 10, -4 }, { 4386, 10, -3 }, { 39875, 10, -4 }, { 56762, 10, -4 }, { 60747, 10, -4 }, { 4386, 10, -3 }, { 39875, 10, -4 }, { 60747, 10, -4 }, { 56762, 10, -4 }, { 352, 10, -2 }, { 31215, 10, -4 }, { 56762, 10, -4 }, { 60747, 10, -4 }, { 31215, 10, -4 }, { 352, 10, -2 }, { 40611, 10, -4 }, { 7469, 10, -3 }, { 4269, 10, -3 }, { 2866, 10, -3 }, { 905, 10, -2 }, { 905, 10, -2 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 1067, 10, -2 }, { 1067, 10, -2 } }, y { { 3, 10, 0 }, { -55, 10, -1 }, { -1, 10, 0 }, { 1, 10, 0 }, { -35, 10, -1 }, { 25, 10, -1 }, { 21953, 10, -4 }, { 4, 10, 0 }, { -5, 10, -1 }, { -5, 10, -1 }, { 5, 10, -1 }, { 5, 10, -1 }, { -2, 10, 0 }, { -25, 10, -1 }, { 2, 10, 0 }, { -4, 10, 0 }, { -4, 10, 0 }, { -5, 10, 0 }, { -5, 10, 0 }, { 25, 10, -1 }, { 35, 10, -1 }, { 35, 10, -1 }, { 38047, 10, -4 }, { 3, 10, 0 }, { 4, 10, 0 }, { 3, 10, 0 }, { 5, 10, 0 }, { 35, 10, -1 }, { 3866, 10, -3 }, { 2134, 10, -3 }, { 55, 10, -1 }, { 4, 10, 0 }, { 5, 10, 0 }, { 3866, 10, -3 }, { 2134, 10, -3 }, { 3, 10, 0 }, { -10826, 10, -4 }, { -3923, 10, -4 }, { -3923, 10, -4 }, { -10826, 10, -4 }, { 3923, 10, -4 }, { 10826, 10, -4 }, { 10826, 10, -4 }, { 3923, 10, -4 }, { -25826, 10, -4 }, { -18923, 10, -4 }, { -19174, 10, -4 }, { -26077, 10, -4 }, { -41077, 10, -4 }, { -34174, 10, -4 }, { -34174, 10, -4 }, { -41077, 10, -4 }, { -55826, 10, -4 }, { -48923, 10, -4 }, { -48923, 10, -4 }, { -55826, 10, -4 }, { 219, 10, -2 }, { 4394, 10, -3 }, { 531, 10, -2 }, { 288, 10, -2 }, { 4403, 10, -3 }, { 1597, 10, -3 }, { 612, 10, -2 }, { 369, 10, -2 }, { 531, 10, -2 }, { 4403, 10, -3 }, { 1597, 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 { 6, 6, 6, 7, 8, 8, 15, 20, 21, 23, 25, 25, 26, 26, 27, 28, 29, 30, 31, 32, 34, 35 }, aid2 { 7, 15, 21, 24, 21, 22, 20, 22, 23, 24, 27, 28, 29, 30, 31, 32, 34, 35, 33, 33, 36, 36 } } } } } }, 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 { 673, 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 7 }, { 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 0 }, { 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 6 }, { 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 B102000000005801F400001F00080000000C08E19F0E31B09F081400A2032662640092842B2102 A01D98203864988A68E2C0D9D197A408688802D8C8271080800E00000000000000000000000000 000000000000000000'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-[2-(4-fluorophenyl)-5-phenyl-pyrazolo[1,5-a]pyrimi din-7-yl]piperazin-1-yl]ethyl]morpholine" }, { 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-[2-(4-fluorophenyl)-5-phenyl-7-pyrazolo[1,5-a]pyri midinyl]-1-piperazinyl]ethyl]morpholine" }, { 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-[2-(4-fluorophenyl)-5-phenylpyrazolo[1,5-a]pyrimid in-7-yl]piperazin-1-yl]ethyl]morpholine" }, { 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-[2-(4-fluorophenyl)-5-phenylpyrazolo[1,5-a]pyrimid in-7-yl]piperazin-1-yl]ethyl]morpholine" }, { 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-[2-(4-fluorophenyl)-5-phenyl-pyrazolo[1,5-a]pyrimi din-7-yl]piperazin-1-yl]ethyl]morpholine" }, { 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-[2-(4-fluorophenyl)-5-phenyl-pyrazolo[1,5-a]pyrimi din-7-yl]piperazino]ethyl]morpholine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C28H31FN6O/c29-24-8-6-23(7-9-24)26-20-27-30-25(22 -4-2-1-3-5-22)21-28(35(27)31-26)34-14-12-32(13-15-34)10-11-33-16-18-36-19-17-3 3/h1-9,20-21H,10-19H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "XTBYHUKHLJIHCW-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 { 37, 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 "486.25433780" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C28H31FN6O" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "486.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CN(CCN1CCN2CCOCC2)C3=CC(=NC4=CC(=NN43)C5=CC=C(C=C5)F)C6= CC=CC=C6" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CN(CCN1CCN2CCOCC2)C3=CC(=NC4=CC(=NN43)C5=CC=C(C=C5)F)C6= CC=CC=C6" }, { 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 { 491, 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 "486.25433780" } }, count { heavy-atom 36, 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 } } }