PC-Compounds ::= { { id { id cid 22542741 }, 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 }, element { 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, 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, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 14, 14, 15, 16, 16, 17, 17, 19, 19, 20, 20, 21, 22, 23, 23, 23, 24, 24, 25, 25, 26, 27, 27, 28 }, aid2 { 10, 11, 13, 13, 21, 15, 44, 45, 18, 21, 18, 23, 48, 26, 28, 8, 9, 12, 29, 10, 30, 31, 11, 32, 33, 34, 35, 36, 37, 14, 38, 39, 15, 16, 17, 18, 19, 40, 20, 41, 22, 42, 22, 43, 46, 47, 24, 49, 50, 25, 26, 27, 51, 52, 28, 53, 54 }, order { single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 71962, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 97942, 10, -4 }, { 106603, 10, -4 }, { 132583, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 80622, 10, -4 }, { 3732, 10, -3 }, { 89282, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 97942, 10, -4 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 89282, 10, -4 }, { 2, 10, 0 }, { 115263, 10, -4 }, { 123923, 10, -4 }, { 132583, 10, -4 }, { 123923, 10, -4 }, { 141244, 10, -4 }, { 141244, 10, -4 }, { 54641, 10, -4 }, { 67287, 10, -4 }, { 59316, 10, -4 }, { 48535, 10, -4 }, { 5252, 10, -3 }, { 78067, 10, -4 }, { 74082, 10, -4 }, { 59316, 10, -4 }, { 67287, 10, -4 }, { 49966, 10, -4 }, { 41996, 10, -4 }, { 2866, 10, -3 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 2866, 10, -3 }, { 94651, 10, -4 }, { 83913, 10, -4 }, { 89282, 10, -4 }, { 14631, 10, -4 }, { 106603, 10, -4 }, { 111278, 10, -4 }, { 119248, 10, -4 }, { 132583, 10, -4 }, { 118554, 10, -4 }, { 146613, 10, -4 }, { 146613, 10, -4 } }, y { { 25, 10, -2 }, { -125, 10, -2 }, { 125, 10, -2 }, { -125, 10, -2 }, { 25, 10, -2 }, { 175, 10, -2 }, { 125, 10, -2 }, { 175, 10, -2 }, { 25, 10, -2 }, { 125, 10, -2 }, { -25, 10, -2 }, { 175, 10, -2 }, { -25, 10, -2 }, { 125, 10, -2 }, { 25, 10, -2 }, { 175, 10, -2 }, { 25, 10, -2 }, { -25, 10, -2 }, { 125, 10, -2 }, { -25, 10, -2 }, { -175, 10, -2 }, { 25, 10, -2 }, { -25, 10, -2 }, { 25, 10, -2 }, { -25, 10, -2 }, { 125, 10, -2 }, { 25, 10, -2 }, { 125, 10, -2 }, { 187, 10, -2 }, { 2225, 10, -3 }, { 2225, 10, -3 }, { 3577, 10, -4 }, { -3326, 10, -4 }, { 11423, 10, -4 }, { 18326, 10, -4 }, { -7249, 10, -4 }, { -7249, 10, -4 }, { 2225, 10, -3 }, { 2225, 10, -3 }, { 237, 10, -2 }, { -6, 10, -2 }, { 156, 10, -2 }, { -87, 10, -2 }, { 156, 10, -2 }, { 156, 10, -2 }, { -237, 10, -2 }, { -6, 10, -2 }, { 87, 10, -2 }, { -7249, 10, -4 }, { -7249, 10, -4 }, { -87, 10, -2 }, { 156, 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, aromatic, aromatic }, aid1 { 2, 2, 4, 4, 6, 6, 13, 14, 14, 15, 16, 17, 19, 20, 24, 24, 25, 27 }, aid2 { 13, 21, 18, 21, 26, 28, 15, 16, 17, 18, 19, 20, 22, 22, 25, 26, 27, 28 } } } } } }, 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 { 446, 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 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 "2021.10.14" }, 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 '00000371E07B80000000000000000000000000000000000000003C58 B100000000000001F000001C00100000000D08C11A043DF097C81000A002366764008280293112 A009D8A03874988868E2C0D9D1942408688002C8C8271080C00E00000000000000000000000000 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 "6-(4-benzyl-1-piperidyl)-N4-(3-pyridylmethyl)pyrimidine-4, 5-diamine" }, { 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 "6-[4-(phenylmethyl)-1-piperidinyl]-N4-(3-pyridinylmethyl)p yrimidine-4,5-diamine" }, { 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 "6-(4-benzylpiperidin-1-yl)-4-N-(pyridin-3-ylmethyl) pyrimidine-4,5-diamine" }, { 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 "6-(4-benzylpiperidin-1-yl)-4-N-(pyridin-3-ylmethyl)pyrimid ine-4,5-diamine" }, { 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 "6-[4-(phenylmethyl)piperidin-1-yl]-N4-(pyridin-3-ylmethyl) pyrimidine-4,5-diamine" }, { 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 "[5-amino-6-(4-benzylpiperidino)pyrimidin-4-yl]-(3-pyridylm ethyl)amine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C22H26N6/c23-20-21(25-15-19-7-4-10-24-14-19)26-16 -27-22(20)28-11-8-18(9-12-28)13-17-5-2-1-3-6-17/h1-7,10,14,16,18H,8-9,11-13,15 ,23H2,(H,25,26,27)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "RWSJHHUXEKADIB-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 { 34, 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 "374.22189485" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C22H26N6" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "374.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CN(CCC1CC2=CC=CC=C2)C3=NC=NC(=C3N)NCC4=CN=CC=C4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CN(CCC1CC2=CC=CC=C2)C3=NC=NC(=C3N)NCC4=CN=CC=C4" }, { 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 { 8, 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 "374.22189485" } }, count { heavy-atom 28, 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 } } }