PC-Compounds ::= { { id { id cid 19821728 }, 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 }, element { o, n, n, 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, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 11, 11, 11, 11, 12, 12, 12, 13, 14, 14, 14, 16, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 26, 27, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 33, 35, 35, 35 }, aid2 { 34, 13, 14, 44, 13, 15, 15, 24, 20, 34, 56, 9, 32, 34, 35, 60, 10, 32, 10, 61, 12, 15, 36, 37, 16, 38, 39, 17, 18, 40, 41, 27, 42, 43, 20, 24, 22, 23, 21, 25, 26, 45, 46, 28, 29, 25, 47, 26, 48, 49, 50, 51, 52, 53, 54, 30, 32, 31, 55, 33, 57, 33, 58, 59, 62, 63, 64 }, order { double, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, double, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, 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, 56, 57, 58, 59, 60, 61, 62, 63, 64 }, conformers { { x { { 54641, 10, -4 }, { 71962, 10, -4 }, { 89282, 10, -4 }, { 97942, 10, -4 }, { 71962, 10, -4 }, { 55116, 10, -4 }, { 63301, 10, -4 }, { 47026, 10, -4 }, { 61808, 10, -4 }, { 56808, 10, -4 }, { 106603, 10, -4 }, { 115263, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 97942, 10, -4 }, { 123923, 10, -4 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 71962, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 89282, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 132583, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 45981, 10, -4 }, { 2, 10, 0 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 102617, 10, -4 }, { 110588, 10, -4 }, { 119248, 10, -4 }, { 111278, 10, -4 }, { 74082, 10, -4 }, { 78067, 10, -4 }, { 119938, 10, -4 }, { 127908, 10, -4 }, { 66592, 10, -4 }, { 65856, 10, -4 }, { 69841, 10, -4 }, { 54641, 10, -4 }, { 68671, 10, -4 }, { 89282, 10, -4 }, { 40611, 10, -4 }, { 54641, 10, -4 }, { 135683, 10, -4 }, { 137953, 10, -4 }, { 129483, 10, -4 }, { 2866, 10, -3 }, { 77331, 10, -4 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 68671, 10, -4 }, { 67974, 10, -4 }, { 57741, 10, -4 }, { 49272, 10, -4 }, { 51541, 10, -4 } }, y { { 33512, 10, -4 }, { 3512, 10, -4 }, { 3512, 10, -4 }, { 18512, 10, -4 }, { 33512, 10, -4 }, { -3742, 10, -3 }, { 48512, 10, -4 }, { -51433, 10, -4 }, { -44852, 10, -4 }, { -53512, 10, -4 }, { 3512, 10, -4 }, { 8512, 10, -4 }, { 8512, 10, -4 }, { -6488, 10, -4 }, { 8512, 10, -4 }, { 3512, 10, -4 }, { 18512, 10, -4 }, { -11488, 10, -4 }, { -21488, 10, -4 }, { 23512, 10, -4 }, { -26488, 10, -4 }, { -6488, 10, -4 }, { -21488, 10, -4 }, { 23512, 10, -4 }, { -11488, 10, -4 }, { -26488, 10, -4 }, { 8512, 10, -4 }, { -36488, 10, -4 }, { -21488, 10, -4 }, { -41488, 10, -4 }, { -26488, 10, -4 }, { -41488, 10, -4 }, { -36488, 10, -4 }, { 38512, 10, -4 }, { 53512, 10, -4 }, { -1237, 10, -4 }, { -1237, 10, -4 }, { 13262, 10, -4 }, { 13262, 10, -4 }, { -12314, 10, -4 }, { -5411, 10, -4 }, { -1237, 10, -4 }, { -1237, 10, -4 }, { 6612, 10, -4 }, { 24589, 10, -4 }, { 17686, 10, -4 }, { -288, 10, -4 }, { -24588, 10, -4 }, { 29712, 10, -4 }, { -8388, 10, -4 }, { -32688, 10, -4 }, { 3143, 10, -4 }, { 11612, 10, -4 }, { 13882, 10, -4 }, { -15288, 10, -4 }, { 36612, 10, -4 }, { -47688, 10, -4 }, { -23388, 10, -4 }, { -39588, 10, -4 }, { 51612, 10, -4 }, { -44204, 10, -4 }, { 58882, 10, -4 }, { 56612, 10, -4 }, { 48143, 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 { 3, 3, 4, 4, 6, 6, 8, 8, 9, 13, 17, 18, 18, 19, 19, 21, 21, 22, 23, 28, 29, 30, 31 }, aid2 { 13, 15, 15, 24, 9, 32, 10, 32, 10, 17, 24, 22, 23, 25, 26, 28, 29, 25, 26, 30, 31, 33, 33 } } } } } }, 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 { 63, 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 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 4 }, { 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 10 }, { 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 '00000371E07BE0000000000000000000000000000001600000003C60 8000000000000001F400001E00180000000C00C11B043FB096CA1000AA023267740082802B3100 A01DF8A03844988828A2C0D951842408688602C888271080C00EC0000000001000008000000000 200000000000000000'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 "1-[[2-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methy lamino]pyrimidin-5-yl]methyl]-3-methyl-urea" }, { 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 "1-[[2-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methy lamino]-5-pyrimidinyl]methyl]-3-methylurea" }, { 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 "1-[[2-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]pheny l]methylamino]pyrimidin-5-yl]methyl]-3-methylurea" }, { 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 "1-[[2-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methy lamino]pyrimidin-5-yl]methyl]-3-methylurea" }, { 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 "1-[[2-butyl-4-[[4-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]phen yl]methylamino]pyrimidin-5-yl]methyl]-3-methyl-urea" }, { 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 "1-[[2-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]benzyl]amino ]pyrimidin-5-yl]methyl]-3-methyl-urea" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C25H29N9O/c1-3-4-9-22-27-15-19(16-29-25(35)26-2)2 3(30-22)28-14-17-10-12-18(13-11-17)20-7-5-6-8-21(20)24-31-33-34-32-24/h5-8,10- 13,15H,3-4,9,14,16H2,1-2H3,(H2,26,29,35)(H,27,28,30)(H,31,32,33,34)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "NTYCOKUPILSIIR-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 { 41, 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 "471.24950658" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C25H29N9O" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "471.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCCC1=NC=C(C(=N1)NCC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)CNC( =O)NC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCCC1=NC=C(C(=N1)NCC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)CNC( =O)NC" }, { 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 { 133, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "471.24950658" } }, count { heavy-atom 35, 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 } } }