Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
C=CC(=O)N(CCn1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21)c1ccccc1
InChiKey
FQXVJHZCIZHKPD-UHFFFAOYSA-N
Route Content Hash
cdea3a5f45151a85ad9146ec2718904312cec3a99de89185c101c707be9631c6
Route Signature
e2bf3766cbb185745eae0f74d168c2141cd9bbcbd7b3ba48f4a3b6f90cf6f181
Synthesis route with 5 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzx01018tzfddz9eg0yx5",
"signature": "e2bf3766cbb185745eae0f74d168c2141cd9bbcbd7b3ba48f4a3b6f90cf6f181",
"contentHash": "cdea3a5f45151a85ad9146ec2718904312cec3a99de89185c101c707be9631c6",
"length": 5,
"isConvergent": true
},
"target": {
"id": "cmisc08bv030l5iddhorjmejn",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-00307",
"moleculeId": "mgys7ltseaqqmna5rcn1xw45",
"routeLength": 5,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "mgys7ltseaqqmna5rcn1xw45",
"inchikey": "FQXVJHZCIZHKPD-UHFFFAOYSA-N",
"smiles": "C=CC(=O)N(CCn1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21)c1ccccc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzx02018uzfddiiwwkdnn",
"routeId": "cmisbzx01018tzfddz9eg0yx5",
"moleculeId": "mgys7ltseaqqmna5rcn1xw45",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160272645A1;0273;1937932\",\"rsmi\":\"Cl[C:3]([CH:2]=[CH2:1])=[O:4].[NH:5]([CH2:6][CH2:7][n:8]1[n:9][c:10](-[c:11]2[cH:12][c:13]([F:14])[cH:15][c:16]([OH:17])[cH:18]2)[c:19]2[c:20]([NH2:21])[n:22][cH:23][n:24][c:25]12)[c:26]1[cH:27][cH:28][cH:29][cH:30][cH:31]1>CCN(CC)CC.ClCCl.O=C(O)O.[Na+]>[CH2:1]=[CH:2][C:3](=[O:4])[N:5]([CH2:6][CH2:7][n:8]1[n:9][c:10](-[c:11]2[cH:12][c:13]([F:14])[cH:15][c:16]([OH:17])[cH:18]2)[c:19]2[c:20]([NH2:21])[n:22][cH:23][n:24][c:25]12)[c:26]1[cH:27][cH:28][cH:29][cH:30][cH:31]1\"}",
"molecule": {
"id": "mgys7ltseaqqmna5rcn1xw45",
"inchikey": "FQXVJHZCIZHKPD-UHFFFAOYSA-N",
"smiles": "C=CC(=O)N(CCn1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21)c1ccccc1"
},
"children": [
{
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"isLeaf": true,
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"molecule": {
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"inchikey": "HFBMWMNUJJDEQZ-UHFFFAOYSA-N",
"smiles": "C=CC(=O)Cl"
},
"children": []
},
{
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"metadata": "{\"ID\":\"US20160272645A1;0271;1937931\",\"rsmi\":\"C[O:11][c:10]1[cH:9][c:7]([F:8])[cH:6][c:5](-[c:4]2[c:3]3[c:2]([NH2:1])[n:27][cH:26][n:25][c:24]3[n:14]([CH2:15][CH2:16][NH:17][c:18]3[cH:19][cH:20][cH:21][cH:22][cH:23]3)[n:13]2)[cH:12]1>BrB(Br)Br.ClCCl.O=C(O)O.[Na+]>[NH2:1][c:2]1[c:3]2[c:4](-[c:5]3[cH:6][c:7]([F:8])[cH:9][c:10]([OH:11])[cH:12]3)[n:13][n:14]([CH2:15][CH2:16][NH:17][c:18]3[cH:19][cH:20][cH:21][cH:22][cH:23]3)[c:24]2[n:25][cH:26][n:27]1\"}",
"molecule": {
"id": "bila0v6jqvrc3439sp7jh3zw",
"inchikey": "PPZNLKHOSHDVAJ-UHFFFAOYSA-N",
"smiles": "Nc1ncnc2c1c(-c1cc(O)cc(F)c1)nn2CCNc1ccccc1"
},
"children": [
{
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160272645A1;0270;1937930\",\"rsmi\":\"CS(=O)(=O)O[CH2:9][CH2:10][NH:11][c:12]1[cH:13][cH:14][cH:15][cH:16][cH:17]1.[CH3:1][O:2][c:3]1[cH:4][c:5](-[c:6]2[n:7][nH:8][c:18]3[n:19][cH:20][n:21][c:22]([NH2:23])[c:24]23)[cH:25][c:26]([F:27])[cH:28]1>CN(C)C=O.O.[HH].[Na+]>[CH3:1][O:2][c:3]1[cH:4][c:5](-[c:6]2[n:7][n:8]([CH2:9][CH2:10][NH:11][c:12]3[cH:13][cH:14][cH:15][cH:16][cH:17]3)[c:18]3[n:19][cH:20][n:21][c:22]([NH2:23])[c:24]23)[cH:25][c:26]([F:27])[cH:28]1\"}",
"molecule": {
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"inchikey": "HWQCFKNXVOOIHR-UHFFFAOYSA-N",
"smiles": "COc1cc(F)cc(-c2nn(CCNc3ccccc3)c3ncnc(N)c23)c1"
},
"children": [
{
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"metadata": "{\"ID\":\"US20160272645A1;0267;1937927\",\"rsmi\":\"I[c:6]1[n:7][nH:8][c:9]2[n:10][cH:11][n:12][c:13]([NH2:14])[c:15]12.OB(O)[c:5]1[cH:4][c:3]([O:2][CH3:1])[cH:19][c:17]([F:18])[cH:16]1>CCOC(C)=O.CN(C)C=O.O.O=C(O)O.[Na+].[Na+].c1ccc([PH](c2ccccc2)(c2ccccc2)[Pd]([PH](c2ccccc2)(c2ccccc2)c2ccccc2)([PH](c2ccccc2)(c2ccccc2)c2ccccc2)[PH](c2ccccc2)(c2ccccc2)c2ccccc2)cc1>[CH3:1][O:2][c:3]1[cH:4][c:5](-[c:6]2[n:7][nH:8][c:9]3[n:10][cH:11][n:12][c:13]([NH2:14])[c:15]23)[cH:16][c:17]([F:18])[cH:19]1\"}",
"molecule": {
"id": "na2rcpn7c91h5x2fbmvyx2u6",
"inchikey": "IRSQPYCLTBGRRX-UHFFFAOYSA-N",
"smiles": "COc1cc(F)cc(-c2n[nH]c3ncnc(N)c23)c1"
},
"children": [
{
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"molecule": {
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"inchikey": "MQFKLCWETPKBCH-UHFFFAOYSA-N",
"smiles": "COc1cc(F)cc(B(O)O)c1"
},
"children": []
},
{
"id": "cmisbzx030191zfddtmrajm49",
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"molecule": {
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"inchikey": "HQAIUXZORKJOJY-UHFFFAOYSA-N",
"smiles": "N=c1ncnc2[nH][nH]c(I)c1-2"
},
"children": []
}
]
},
{
"id": "cmisbzx03018zzfddzllfl3x8",
"routeId": "cmisbzx01018tzfddz9eg0yx5",
"moleculeId": "hpla8d1du8fiawu0htx9fe6q",
"parentId": "cmisbzx03018xzfdduhggdv4o",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160272645A1;0269;1937929\",\"rsmi\":\"Cl[S:2]([CH3:1])(=[O:3])=[O:4].[OH:5][CH2:6][CH2:7][NH:8][c:9]1[cH:10][cH:11][cH:12][cH:13][cH:14]1>CCN(CC)CC.ClCCl.O>[CH3:1][S:2](=[O:3])(=[O:4])[O:5][CH2:6][CH2:7][NH:8][c:9]1[cH:10][cH:11][cH:12][cH:13][cH:14]1\"}",
"molecule": {
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"smiles": "CS(=O)(=O)OCCNc1ccccc1"
},
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{
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"molecule": {
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},
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{
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"metadata": "{\"ID\":\"US20160272645A1;0268;1937928\",\"rsmi\":\"Br[CH2:3][CH2:2][OH:1].[NH2:4][c:5]1[cH:6][cH:7][cH:8][cH:9][cH:10]1>O=C(O)O.[Na+]>[OH:1][CH2:2][CH2:3][NH:4][c:5]1[cH:6][cH:7][cH:8][cH:9][cH:10]1\"}",
"molecule": {
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"smiles": "OCCNc1ccccc1"
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{
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]
}
]
}
]
}
]
}
}