PC-Compounds ::= { { id { id cid 50922681 }, 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 }, element { o, 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, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 12, 12, 13, 13, 14, 14, 14, 14, 15, 15, 15, 16, 16, 18, 18, 19, 19, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27 }, aid2 { 11, 6, 7, 10, 8, 9, 11, 16, 17, 43, 17, 27, 8, 28, 29, 9, 30, 31, 32, 33, 34, 35, 12, 36, 37, 13, 18, 19, 17, 20, 15, 21, 22, 38, 16, 39, 40, 41, 42, 23, 44, 24, 45, 25, 46, 47, 48, 49, 50, 51, 52, 26, 53, 26, 54, 27, 55, 56, 57 }, order { double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, 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 }, conformers { { x { { 71962, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 63301, 10, -4 }, { 2866, 10, -3 }, { 63301, 10, -4 }, { 106603, 10, -4 }, { 97942, 10, -4 }, { 89282, 10, -4 }, { 71962, 10, -4 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 115263, 10, -4 }, { 106603, 10, -4 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 63301, 10, -4 }, { 49966, 10, -4 }, { 41996, 10, -4 }, { 31215, 10, -4 }, { 352, 10, -2 }, { 60747, 10, -4 }, { 56762, 10, -4 }, { 41996, 10, -4 }, { 49966, 10, -4 }, { 22554, 10, -4 }, { 2654, 10, -3 }, { 111972, 10, -4 }, { 101928, 10, -4 }, { 93957, 10, -4 }, { 85297, 10, -4 }, { 93267, 10, -4 }, { 80622, 10, -4 }, { 14631, 10, -4 }, { 4269, 10, -3 }, { 49272, 10, -4 }, { 118363, 10, -4 }, { 120632, 10, -4 }, { 112163, 10, -4 }, { 100403, 10, -4 }, { 106603, 10, -4 }, { 112803, 10, -4 }, { 14631, 10, -4 }, { 4269, 10, -3 }, { 49272, 10, -4 }, { 2866, 10, -3 }, { 63301, 10, -4 } }, y { { -5, 10, -1 }, { 5, 10, -1 }, { -5, 10, -1 }, { -2, 10, 0 }, { -35, 10, -1 }, { 1, 10, 0 }, { -5, 10, -1 }, { 5, 10, -1 }, { -1, 10, 0 }, { 1, 10, 0 }, { -1, 10, 0 }, { 2, 10, 0 }, { -2, 10, 0 }, { -25, 10, -1 }, { -2, 10, 0 }, { -25, 10, -1 }, { -25, 10, -1 }, { 25, 10, -1 }, { 25, 10, -1 }, { -25, 10, -1 }, { -2, 10, 0 }, { -35, 10, -1 }, { 35, 10, -1 }, { 35, 10, -1 }, { -35, 10, -1 }, { 4, 10, 0 }, { -4, 10, 0 }, { 1475, 10, -3 }, { 1475, 10, -3 }, { -3923, 10, -4 }, { -10826, 10, -4 }, { 3923, 10, -4 }, { 10826, 10, -4 }, { -1475, 10, -3 }, { -1475, 10, -3 }, { 11077, 10, -4 }, { 4174, 10, -4 }, { -281, 10, -2 }, { -1525, 10, -3 }, { -1525, 10, -3 }, { -2975, 10, -3 }, { -2975, 10, -3 }, { -138, 10, -2 }, { 219, 10, -2 }, { 219, 10, -2 }, { -219, 10, -2 }, { -25369, 10, -4 }, { -169, 10, -2 }, { -14631, 10, -4 }, { -35, 10, -1 }, { -412, 10, -2 }, { -35, 10, -1 }, { 381, 10, -2 }, { 381, 10, -2 }, { -381, 10, -2 }, { 462, 10, -2 }, { -462, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 12, 12, 13, 13, 18, 19, 20, 23, 24, 25 }, aid2 { 17, 27, 18, 19, 17, 20, 23, 24, 25, 26, 26, 27 } } } } } }, 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 { 442, 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 4 }, { 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 1 }, { 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 7 }, { 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 '00000371E07BA0000000000000000000000000000000000000003C58 8000000000000001C000001E00100000000D00C19A043FB093C81000A802337774008280293502 2009D8A13864D88860FAC0DD91942188689602C8C9E71881000E00000000000000000000000000 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 "(4-benzylpiperazin-1-yl)-[2-(isopentylamino)-3-pyridyl]met hanone" }, { 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 "[2-(3-methylbutylamino)-3-pyridinyl]-[4-(phenylmethyl)-1-p iperazinyl]methanone" }, { 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 "(4-benzylpiperazin-1-yl)-[2-(3-methylbutylamino)pyridin-3- yl]methanone" }, { 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 "(4-benzylpiperazin-1-yl)-[2-(3-methylbutylamino)pyridin-3- yl]methanone" }, { 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 "[2-(3-methylbutylamino)pyridin-3-yl]-[4-(phenylmethyl)pipe razin-1-yl]methanone" }, { 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 "(4-benzylpiperazino)-[2-(isoamylamino)-3-pyridyl]methanone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C22H30N4O/c1-18(2)10-12-24-21-20(9-6-11-23-21)22( 27)26-15-13-25(14-16-26)17-19-7-4-3-5-8-19/h3-9,11,18H,10,12-17H2,1-2H3,(H,23, 24)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "DYTOQURYRYYNOR-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 { 42, 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 "366.24196159" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C22H30N4O" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "366.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(C)CCNC1=C(C=CC=N1)C(=O)N2CCN(CC2)CC3=CC=CC=C3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(C)CCNC1=C(C=CC=N1)C(=O)N2CCN(CC2)CC3=CC=CC=C3" }, { 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 { 485, 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 "366.24196159" } }, count { heavy-atom 27, 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 } } }