PC-Compounds ::= { { id { id cid 52473122 }, 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 { 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, 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 }, charge { { aid 1, value 1 } } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 3, 3, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 12, 12, 13, 13, 14, 16, 16, 17, 17, 18, 18, 18, 19, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 25 }, aid2 { 6, 7, 10, 26, 11, 14, 38, 14, 24, 15, 25, 8, 9, 11, 27, 8, 28, 29, 9, 30, 31, 32, 33, 34, 35, 12, 36, 37, 13, 16, 17, 15, 39, 15, 19, 40, 20, 41, 19, 20, 21, 42, 43, 22, 23, 44, 45, 46, 47, 48, 49, 50, 25, 51, 52 }, order { 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, single, single, single, double, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, 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 { { 82619, 10, -4 }, { 46783, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 62619, 10, -4 }, { 77619, 10, -4 }, { 77619, 10, -4 }, { 67619, 10, -4 }, { 67619, 10, -4 }, { 91279, 10, -4 }, { 52619, 10, -4 }, { 99939, 10, -4 }, { 46783, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 1086, 10, -2 }, { 99939, 10, -4 }, { 11726, 10, -3 }, { 11726, 10, -3 }, { 1086, 10, -2 }, { 12592, 10, -3 }, { 13458, 10, -3 }, { 12592, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 87988, 10, -4 }, { 59519, 10, -4 }, { 83445, 10, -4 }, { 76542, 10, -4 }, { 76542, 10, -4 }, { 83445, 10, -4 }, { 68695, 10, -4 }, { 61793, 10, -4 }, { 61793, 10, -4 }, { 68695, 10, -4 }, { 95264, 10, -4 }, { 87294, 10, -4 }, { 48709, 10, -4 }, { 48709, 10, -4 }, { 1086, 10, -2 }, { 9457, 10, -3 }, { 122629, 10, -4 }, { 1086, 10, -2 }, { 131289, 10, -4 }, { 13768, 10, -3 }, { 13995, 10, -3 }, { 13148, 10, -3 }, { 11972, 10, -3 }, { 12592, 10, -3 }, { 13212, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 } }, y { { 75, 10, -2 }, { -547, 10, -4 }, { -25, 10, -2 }, { 175, 10, -2 }, { 75, 10, -2 }, { 1616, 10, -3 }, { -116, 10, -3 }, { 1616, 10, -3 }, { -116, 10, -3 }, { 125, 10, -2 }, { 75, 10, -2 }, { 75, 10, -2 }, { 15547, 10, -4 }, { 25, 10, -2 }, { 125, 10, -2 }, { 125, 10, -2 }, { -25, 10, -2 }, { -25, 10, -2 }, { 75, 10, -2 }, { -75, 10, -2 }, { -75, 10, -2 }, { -25, 10, -2 }, { -175, 10, -2 }, { 25, 10, -2 }, { 125, 10, -2 }, { 44, 10, -2 }, { 2131, 10, -4 }, { 18281, 10, -4 }, { 22266, 10, -4 }, { -7266, 10, -4 }, { -3281, 10, -4 }, { 22266, 10, -4 }, { 18281, 10, -4 }, { -3281, 10, -4 }, { -7266, 10, -4 }, { 1725, 10, -3 }, { 1725, 10, -3 }, { -6441, 10, -4 }, { 2144, 10, -3 }, { 187, 10, -2 }, { -56, 10, -2 }, { 106, 10, -2 }, { -137, 10, -2 }, { -106, 10, -2 }, { -7869, 10, -4 }, { 6, 10, -2 }, { 2869, 10, -4 }, { -175, 10, -2 }, { -237, 10, -2 }, { -175, 10, -2 }, { -6, 10, -2 }, { 156, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 3, 3, 4, 4, 11, 12, 12, 13, 14, 16, 17, 18, 18, 24 }, aid2 { 11, 14, 14, 24, 15, 25, 13, 16, 17, 15, 15, 19, 20, 19, 20, 25 } } } } } }, charge 1, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 41, 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 "2021.05.07" }, value ival 2 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 "2021.05.07" }, 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 "2021.05.07" }, value binary '00000371E07B80000000000000000000000000000001600000003C58 8000000000005801FC00001C00100000000D08C11F043FF0BFC99000A0033667640082802DB112 A009D9A03874988868E2C0D9D1942408689002C8C8271080C00EC0000000000000008000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "6-[1-[(4-isopropylphenyl)methyl]piperidin-1-ium-4-yl]-5H-p yrrolo[2,3-b]pyrazine" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "6-[1-[(4-propan-2-ylphenyl)methyl]-4-piperidin-1-iumyl]-5H -pyrrolo[2,3-b]pyrazine" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "6-[1-[(4-propan-2-ylphenyl)methyl]piperidin-1-ium-4-yl]-5< I>H-pyrrolo[2,3-b]pyrazine" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "6-[1-[(4-propan-2-ylphenyl)methyl]piperidin-1-ium-4-yl]-5H -pyrrolo[2,3-b]pyrazine" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "6-[1-[(4-propan-2-ylphenyl)methyl]piperidin-1-ium-4-yl]-5H -pyrrolo[2,3-b]pyrazine" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "6-[1-(4-isopropylbenzyl)piperidin-1-ium-4-yl]-5H-pyrrolo[2 ,3-b]pyrazine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C21H26N4/c1-15(2)17-5-3-16(4-6-17)14-25-11-7-18(8 -12-25)19-13-20-21(24-19)23-10-9-22-20/h3-6,9-10,13,15,18H,7-8,11-12,14H2,1-2H 3,(H,23,24)/p+1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "HATMCELTYJHKRK-UHFFFAOYSA-O" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 36, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "335.22357188" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C21H27N4+" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "335.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C)C1=CC=C(C=C1)C[NH+]2CCC(CC2)C3=CC4=NC=CN=C4N3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C)C1=CC=C(C=C1)C[NH+]2CCC(CC2)C3=CC4=NC=CN=C4N3" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 46, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "335.22357188" } }, count { heavy-atom 25, 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 } } }