PC-Compounds ::= { { id { id cid 44211453 }, 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 }, element { n, 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, 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, 3, 3, 4, 4, 5, 5, 6, 6, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 27, 27, 28, 28, 29, 30 }, aid2 { 8, 11, 14, 14, 27, 14, 28, 6, 26, 7, 26, 7, 55, 9, 31, 32, 10, 33, 34, 12, 35, 36, 13, 37, 38, 18, 39, 40, 15, 16, 19, 41, 20, 42, 19, 20, 21, 43, 44, 45, 46, 47, 22, 23, 24, 26, 25, 48, 29, 49, 29, 50, 30, 51, 30, 52, 53, 54 }, order { single, single, single, double, single, single, double, single, double, double, single, 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, single, single, double, double, single, single, single, single, 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, 53, 54, 55 }, conformers { { x { { 45981, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 89852, 10, -4 }, { 106032, 10, -4 }, { 92942, 10, -4 }, { 102942, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 2866, 10, -3 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 97942, 10, -4 }, { 89282, 10, -4 }, { 106603, 10, -4 }, { 97942, 10, -4 }, { 97942, 10, -4 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 106603, 10, -4 }, { 2, 10, 0 }, { 48101, 10, -4 }, { 52087, 10, -4 }, { 352, 10, -2 }, { 31215, 10, -4 }, { 39441, 10, -4 }, { 43426, 10, -4 }, { 58626, 10, -4 }, { 50656, 10, -4 }, { 2654, 10, -3 }, { 22554, 10, -4 }, { 57932, 10, -4 }, { 71962, 10, -4 }, { 2246, 10, -3 }, { 2866, 10, -3 }, { 3486, 10, -3 }, { 71962, 10, -4 }, { 85991, 10, -4 }, { 83913, 10, -4 }, { 111972, 10, -4 }, { 97942, 10, -4 }, { 14631, 10, -4 }, { 2866, 10, -3 }, { 111972, 10, -4 }, { 14631, 10, -4 }, { 89298, 10, -4 } }, y { { 9798, 10, -4 }, { 9798, 10, -4 }, { 24798, 10, -4 }, { 15676, 10, -4 }, { 15676, 10, -4 }, { 25186, 10, -4 }, { 25186, 10, -4 }, { -202, 10, -4 }, { -5202, 10, -4 }, { -15202, 10, -4 }, { 14798, 10, -4 }, { -20202, 10, -4 }, { 9798, 10, -4 }, { 14798, 10, -4 }, { -202, 10, -4 }, { 14798, 10, -4 }, { -202, 10, -4 }, { -30202, 10, -4 }, { -5202, 10, -4 }, { 9798, 10, -4 }, { -5202, 10, -4 }, { -202, 10, -4 }, { -15202, 10, -4 }, { -5202, 10, -4 }, { -20202, 10, -4 }, { 9798, 10, -4 }, { 14798, 10, -4 }, { 29798, 10, -4 }, { -15202, 10, -4 }, { 24798, 10, -4 }, { -6028, 10, -4 }, { 874, 10, -4 }, { 624, 10, -4 }, { -6279, 10, -4 }, { -21028, 10, -4 }, { -14126, 10, -4 }, { 19547, 10, -4 }, { 19547, 10, -4 }, { -14376, 10, -4 }, { -21279, 10, -4 }, { -3302, 10, -4 }, { 20998, 10, -4 }, { -30202, 10, -4 }, { -36402, 10, -4 }, { -30202, 10, -4 }, { -11402, 10, -4 }, { 12898, 10, -4 }, { -18302, 10, -4 }, { -2102, 10, -4 }, { -26402, 10, -4 }, { 11698, 10, -4 }, { 35998, 10, -4 }, { -18302, 10, -4 }, { 27898, 10, -4 }, { 30202, 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, aromatic }, aid1 { 2, 2, 3, 3, 4, 4, 5, 5, 6, 13, 13, 15, 16, 17, 17, 21, 21, 22, 23, 24, 25, 27, 28 }, aid2 { 14, 27, 14, 28, 6, 26, 7, 26, 7, 15, 16, 19, 20, 19, 20, 22, 23, 24, 25, 29, 29, 30, 30 } } } } } }, 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 { 476, 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 "2021.05.07" }, value ival 6 }, { 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 9 }, { 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 '00000371E07B80000000000000000000000000000001600000003C60 8000000000000001F400001C00180000000C00C11B043F90970A1000A2023267640082802B3102 A01DF8203864988828A2C0D951842408688002C888271080C00EC0000000001000008000000000 200000000000000000'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 "N-pentyl-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]p yrimidin-2-amine" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-pentyl-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]- 2-pyrimidinamine" }, { 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 "N-pentyl-N-[[4-[2-(2H-tetrazol-5-yl)p henyl]phenyl]methyl]pyrimidin-2-amine" }, { 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 "N-pentyl-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]p yrimidin-2-amine" }, { 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 "N-pentyl-N-[[4-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl] methyl]pyrimidin-2-amine" }, { 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 "amyl-(2-pyrimidyl)-[4-[2-(2H-tetrazol-5-yl)phenyl]benzyl]a mine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C23H25N7/c1-2-3-6-16-30(23-24-14-7-15-25-23)17-18 -10-12-19(13-11-18)20-8-4-5-9-21(20)22-26-28-29-27-22/h4-5,7-15H,2-3,6,16-17H2 ,1H3,(H,26,27,28,29)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "PNXOVLICOUGURV-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 { 48, 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 "399.21714383" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C23H25N7" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "399.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCCCN(CC1=CC=C(C=C1)C2=CC=CC=C2C3=NNN=N3)C4=NC=CC=N4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCCCN(CC1=CC=C(C=C1)C2=CC=CC=C2C3=NNN=N3)C4=NC=CC=N4" }, { 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 { 835, 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 "399.21714383" } }, 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 } } }