PC-Compounds ::= { { id { id cid 46951386 }, 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 }, 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 } }, bonds { aid1 { 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, 11, 11, 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 { 8, 9, 11, 10, 14, 37, 14, 24, 15, 25, 6, 7, 10, 26, 8, 27, 28, 9, 29, 30, 31, 32, 33, 34, 12, 13, 35, 36, 15, 38, 16, 17, 15, 19, 39, 20, 40, 19, 20, 21, 41, 42, 22, 23, 43, 44, 45, 46, 47, 48, 49, 25, 50, 51 }, order { 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, double, 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 }, conformers { { x { { 82619, 10, -4 }, { 46783, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 62619, 10, -4 }, { 67619, 10, -4 }, { 67619, 10, -4 }, { 77619, 10, -4 }, { 77619, 10, -4 }, { 52619, 10, -4 }, { 92619, 10, -4 }, { 46783, 10, -4 }, { 97619, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 107619, 10, -4 }, { 92619, 10, -4 }, { 107619, 10, -4 }, { 112619, 10, -4 }, { 97619, 10, -4 }, { 112619, 10, -4 }, { 122619, 10, -4 }, { 107619, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 59519, 10, -4 }, { 68695, 10, -4 }, { 61793, 10, -4 }, { 61793, 10, -4 }, { 68695, 10, -4 }, { 83445, 10, -4 }, { 76542, 10, -4 }, { 76542, 10, -4 }, { 83445, 10, -4 }, { 91542, 10, -4 }, { 98445, 10, -4 }, { 48709, 10, -4 }, { 48709, 10, -4 }, { 110719, 10, -4 }, { 86419, 10, -4 }, { 118819, 10, -4 }, { 94519, 10, -4 }, { 106419, 10, -4 }, { 122619, 10, -4 }, { 128819, 10, -4 }, { 122619, 10, -4 }, { 112988, 10, -4 }, { 104519, 10, -4 }, { 102249, 10, -4 }, { 14631, 10, -4 }, { 14631, 10, -4 } }, y { { -1468, 10, -3 }, { -22728, 10, -4 }, { -2468, 10, -3 }, { -468, 10, -3 }, { -1468, 10, -3 }, { -602, 10, -3 }, { -23341, 10, -4 }, { -602, 10, -3 }, { -23341, 10, -4 }, { -1468, 10, -3 }, { -1468, 10, -3 }, { -6633, 10, -4 }, { -602, 10, -3 }, { -1968, 10, -3 }, { -968, 10, -3 }, { -602, 10, -3 }, { 264, 10, -3 }, { 113, 10, -2 }, { 264, 10, -3 }, { 113, 10, -2 }, { 19961, 10, -4 }, { 19961, 10, -4 }, { 28621, 10, -4 }, { -1968, 10, -3 }, { -968, 10, -3 }, { -2005, 10, -3 }, { 86, 10, -4 }, { -39, 10, -2 }, { -25461, 10, -4 }, { -29446, 10, -4 }, { -39, 10, -2 }, { 86, 10, -4 }, { -29446, 10, -4 }, { -25461, 10, -4 }, { -20786, 10, -4 }, { -16801, 10, -4 }, { -28621, 10, -4 }, { -74, 10, -3 }, { -11389, 10, -4 }, { 264, 10, -3 }, { 264, 10, -3 }, { 1667, 10, -3 }, { 19961, 10, -4 }, { 13761, 10, -4 }, { 19961, 10, -4 }, { 26161, 10, -4 }, { 31721, 10, -4 }, { 3399, 10, -3 }, { 25521, 10, -4 }, { -2278, 10, -3 }, { -658, 10, -3 } }, 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, 10, 12, 13, 13, 14, 16, 17, 18, 18, 24 }, aid2 { 10, 14, 14, 24, 15, 25, 12, 15, 16, 17, 15, 19, 20, 19, 20, 25 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 3 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 "2021.05.07" }, 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 A009D9203874988868E2C0D9D1942408689002C8C8271080C00EC0000000000000008000000000 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]-4-piperidyl]-5H-pyrrolo[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-piperidinyl]-5H-pyrro lo[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-4-yl]-5H-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-4-yl]-5H-pyrro lo[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-4-yl]-5H-pyrro lo[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)-4-piperidyl]-5H-pyrrolo[2,3-b]pyr azine" }, { 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)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "HATMCELTYJHKRK-UHFFFAOYSA-N" }, { 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 "334.21574685" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C21H26N4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "334.5" }, { 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)CN2CCC(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)CN2CCC(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 { 448, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "334.21574685" } }, 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 } } }