Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
c1cc2c(ccn2CC2CCNC2)cc1-c1cnn(C2CCCCO2)c1
InChiKey
CGYCYLDUYHIMNR-UHFFFAOYSA-N
Route Content Hash
3d6973b48dad4fb02a921cf3a1f450e4a5a65171354da0adb4b0a1916db954d6
Route Signature
79f3449ef8e365f170e7551aa8f5e211834383df027add766b8901c1fdeb109b
Synthesis route with 4 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzwy50110zfdd72pgo5p1",
"signature": "79f3449ef8e365f170e7551aa8f5e211834383df027add766b8901c1fdeb109b",
"contentHash": "3d6973b48dad4fb02a921cf3a1f450e4a5a65171354da0adb4b0a1916db954d6",
"length": 4,
"isConvergent": true
},
"target": {
"id": "cmisc07yy01me5iddf2q7ziti",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-03895",
"moleculeId": "l232ocqxrindcbt2c5ar752z",
"routeLength": 4,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "l232ocqxrindcbt2c5ar752z",
"inchikey": "CGYCYLDUYHIMNR-UHFFFAOYSA-N",
"smiles": "c1cc2c(ccn2CC2CCNC2)cc1-c1cnn(C2CCCCO2)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzwy50111zfddl6fc1vjv",
"routeId": "cmisbzwy50110zfdd72pgo5p1",
"moleculeId": "l232ocqxrindcbt2c5ar752z",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160024056A1;0206;1827111\",\"rsmi\":\"O=C(OCc1ccccc1)[N:8]1[CH2:7][CH2:6][CH:5]([CH2:4][n:3]2[cH:2][cH:1][c:26]3[c:10]2[cH:11][cH:12][c:13](-[c:14]2[cH:15][n:16]([CH:17]4[CH2:18][CH2:19][CH2:20][CH2:21][O:22]4)[n:23][cH:24]2)[cH:25]3)[CH2:9]1>CCO.CO.ClCCl.[Pd]>[cH:1]1[cH:2][n:3]([CH2:4][CH:5]2[CH2:6][CH2:7][NH:8][CH2:9]2)[c:10]2[cH:11][cH:12][c:13](-[c:14]3[cH:15][n:16]([CH:17]4[CH2:18][CH2:19][CH2:20][CH2:21][O:22]4)[n:23][cH:24]3)[cH:25][c:26]12\"}",
"molecule": {
"id": "l232ocqxrindcbt2c5ar752z",
"inchikey": "CGYCYLDUYHIMNR-UHFFFAOYSA-N",
"smiles": "c1cc2c(ccn2CC2CCNC2)cc1-c1cnn(C2CCCCO2)c1"
},
"children": [
{
"id": "cmisbzwy60112zfddeicbfdrb",
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"moleculeId": "myns6r1so44bdr35or158jmq",
"parentId": "cmisbzwy50111zfddl6fc1vjv",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160024056A1;0205;1827110\",\"rsmi\":\"Br[c:21]1[cH:20][c:19]2[cH:18][cH:17][n:16]([CH2:15][CH:14]3[CH2:13][CH2:12][N:11]([C:2](=[O:1])[O:3][CH2:4][c:5]4[cH:6][cH:7][cH:8][cH:9][cH:10]4)[CH2:36]3)[c:35]2[cH:34][cH:33]1.CC1(C)OB([c:22]2[cH:23][n:24]([CH:25]3[CH2:26][CH2:27][CH2:28][CH2:29][O:30]3)[n:31][cH:32]2)OC1(C)C>CN(C)C=O.O.O=C(O)O.[Cs+].[Cs+]>[O:1]=[C:2]([O:3][CH2:4][c:5]1[cH:6][cH:7][cH:8][cH:9][cH:10]1)[N:11]1[CH2:12][CH2:13][CH:14]([CH2:15][n:16]2[cH:17][cH:18][c:19]3[cH:20][c:21](-[c:22]4[cH:23][n:24]([CH:25]5[CH2:26][CH2:27][CH2:28][CH2:29][O:30]5)[n:31][cH:32]4)[cH:33][cH:34][c:35]23)[CH2:36]1\"}",
"molecule": {
"id": "myns6r1so44bdr35or158jmq",
"inchikey": "GCDCWIIIUHXVOW-UHFFFAOYSA-N",
"smiles": "O=C(OCc1ccccc1)N1CCC(Cn2ccc3cc(-c4cnn(C5CCCCO5)c4)ccc32)C1"
},
"children": [
{
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"moleculeId": "z6yq33y7g6s296icvk3r98ew",
"parentId": "cmisbzwy60112zfddeicbfdrb",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160024056A1;0201;1827107\",\"rsmi\":\"Br[c:6]1[cH:7][n:8]([CH:9]2[CH2:10][CH2:11][CH2:12][CH2:13][O:14]2)[n:15][cH:16]1.CC1(C)OB([B:5]2[O:4][C:2]([CH3:1])([CH3:3])[C:18]([CH3:19])([CH3:20])[O:17]2)OC1(C)C>C1COCCO1.CC(=O)O.ClCCl.Cl[Pd]Cl.[Fe+2].[K+]>[CH3:1][C:2]1([CH3:3])[O:4][B:5]([c:6]2[cH:7][n:8]([CH:9]3[CH2:10][CH2:11][CH2:12][CH2:13][O:14]3)[n:15][cH:16]2)[O:17][C:18]1([CH3:19])[CH3:20]\"}",
"molecule": {
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"inchikey": "YYSLAWXDXHVRHU-UHFFFAOYSA-N",
"smiles": "CC1(C)OB(c2cnn(C3CCCCO3)c2)OC1(C)C"
},
"children": [
{
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160024056A1;0200;1827106\",\"rsmi\":\"[Br:1][c:2]1[cH:3][nH:4][n:11][cH:12]1.[CH:5]1=[CH:6][CH2:7][CH2:8][CH2:9][O:10]1>CCCCCC.CCOC(C)=O.CCOC(C)=O.O=C(O)C(F)(F)F>[Br:1][c:2]1[cH:3][n:4]([CH:5]2[CH2:6][CH2:7][CH2:8][CH2:9][O:10]2)[n:11][cH:12]1\"}",
"molecule": {
"id": "qqyqyw8fnyezmsn9mz17eufp",
"inchikey": "HDNCEUNJWJHWMO-UHFFFAOYSA-N",
"smiles": "Brc1cnn(C2CCCCO2)c1"
},
"children": [
{
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"routeId": "cmisbzwy50110zfdd72pgo5p1",
"moleculeId": "tqy7ezkyrvh9ayd2g02x612q",
"parentId": "cmisbzwy60115zfdd4ttruf1l",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "WVGCPEDBFHEHEZ-UHFFFAOYSA-N",
"smiles": "Brc1cn[nH]c1"
},
"children": []
},
{
"id": "cmisbzwy7011azfddi96s71qa",
"routeId": "cmisbzwy50110zfdd72pgo5p1",
"moleculeId": "jwu3425g2mj2nva7lfx9hxmy",
"parentId": "cmisbzwy60115zfdd4ttruf1l",
"isLeaf": true,
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"metadata": null,
"molecule": {
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"smiles": "C1=COCCC1"
},
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}
]
},
{
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"moleculeId": "i3n48q7plwaq0oz9th5dsywf",
"parentId": "cmisbzwy60113zfdd88f1jmgz",
"isLeaf": true,
"reactionHash": null,
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"molecule": {
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"inchikey": "IPWKHHSGDUIRAH-UHFFFAOYSA-N",
"smiles": "CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C"
},
"children": []
}
]
},
{
"id": "cmisbzwy60114zfddcwktku2o",
"routeId": "cmisbzwy50110zfdd72pgo5p1",
"moleculeId": "ctab6huypx6b9935nye4ouri",
"parentId": "cmisbzwy60112zfddeicbfdrb",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160024056A1;0204;1827109\",\"rsmi\":\"Cc1ccc(S(=O)(=O)O[CH2:15][CH:14]2[CH2:13][CH2:12][N:11]([C:2](=[O:1])[O:3][CH2:4][c:5]3[cH:6][cH:7][cH:8][cH:9][cH:10]3)[CH2:26]2)cc1.[nH:16]1[cH:17][cH:18][c:19]2[cH:20][c:21]([Br:22])[cH:23][cH:24][c:25]12>CCCCCC.CCOC(C)=O.CN(C)C=O.[HH].[Na+]>[O:1]=[C:2]([O:3][CH2:4][c:5]1[cH:6][cH:7][cH:8][cH:9][cH:10]1)[N:11]1[CH2:12][CH2:13][CH:14]([CH2:15][n:16]2[cH:17][cH:18][c:19]3[cH:20][c:21]([Br:22])[cH:23][cH:24][c:25]23)[CH2:26]1\"}",
"molecule": {
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"inchikey": "WOZSUJSXPSWURP-UHFFFAOYSA-N",
"smiles": "O=C(OCc1ccccc1)N1CCC(Cn2ccc3cc(Br)ccc32)C1"
},
"children": [
{
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"molecule": {
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"smiles": "Brc1ccc2[nH]ccc2c1"
},
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{
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"metadata": "{\"ID\":\"US20160024056A1;0203;1827108\",\"rsmi\":\"Cl[S:6]([c:5]1[cH:4][cH:3][c:2]([CH3:1])[cH:27][cH:26]1)(=[O:7])=[O:8].[OH:9][CH2:10][CH:11]1[CH2:12][CH2:13][N:14]([C:15](=[O:16])[O:17][CH2:18][c:19]2[cH:20][cH:21][cH:22][cH:23][cH:24]2)[CH2:25]1>CCCCCC.CCN(CC)CC.CCOC(C)=O.ClCCl.O>[CH3:1][c:2]1[cH:3][cH:4][c:5]([S:6](=[O:7])(=[O:8])[O:9][CH2:10][CH:11]2[CH2:12][CH2:13][N:14]([C:15](=[O:16])[O:17][CH2:18][c:19]3[cH:20][cH:21][cH:22][cH:23][cH:24]3)[CH2:25]2)[cH:26][cH:27]1\"}",
"molecule": {
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},
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{
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{
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"smiles": "O=C(OCc1ccccc1)N1CCC(CO)C1"
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}
]
}
]
}
]
}
]
}
}