Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)Cc1cc(CCC#N)ccc1-c1ccc(O)c(Cc2ccccc2)c1
InChiKey
IPPHBZYJELRYIK-UHFFFAOYSA-N
Route Content Hash
c862e24e5f561c6955bce823fcf675ad2a8fbc875f2bae917a9ef71ff1418974
Route Signature
98338fffe431bbfa0a2d43aa27d51f493d485f8e161e7fb4dfba90f9cab313ae
Synthesis route with 6 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0atf03hs7qddebj64kk2",
"signature": "98338fffe431bbfa0a2d43aa27d51f493d485f8e161e7fb4dfba90f9cab313ae",
"contentHash": "c862e24e5f561c6955bce823fcf675ad2a8fbc875f2bae917a9ef71ff1418974",
"length": 6,
"isConvergent": false
},
"target": {
"id": "cmisc0ate03hr7qddcgrqiw1z",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-01475",
"moleculeId": "jph9646jkkd8mno2nqoftbi2",
"routeLength": 6,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "jph9646jkkd8mno2nqoftbi2",
"inchikey": "IPPHBZYJELRYIK-UHFFFAOYSA-N",
"smiles": "CC(C)Cc1cc(CCC#N)ccc1-c1ccc(O)c(Cc2ccccc2)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0atf03ht7qddhzb6hrv1",
"routeId": "cmisc0atf03hs7qddebj64kk2",
"moleculeId": "jph9646jkkd8mno2nqoftbi2",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20050215563A1;0121;287119\",\"rsmi\":\"C[O:18][c:17]1[c:9]([CH2:10][c:11]2[cH:12][cH:13][cH:14][cH:15][cH:16]2)[cH:8][c:7](-[c:6]2[c:5]([CH2:4][CH:2]([CH3:1])[CH3:3])[cH:28][c:23]([CH2:24][CH2:25][C:26]#[N:27])[cH:22][cH:21]2)[cH:20][cH:19]1>BrB(Br)Br.ClCCl.O>[CH3:1][CH:2]([CH3:3])[CH2:4][c:5]1[c:6](-[c:7]2[cH:8][c:9]([CH2:10][c:11]3[cH:12][cH:13][cH:14][cH:15][cH:16]3)[c:17]([OH:18])[cH:19][cH:20]2)[cH:21][cH:22][c:23]([CH2:24][CH2:25][C:26]#[N:27])[cH:28]1\"}",
"molecule": {
"id": "jph9646jkkd8mno2nqoftbi2",
"inchikey": "IPPHBZYJELRYIK-UHFFFAOYSA-N",
"smiles": "CC(C)Cc1cc(CCC#N)ccc1-c1ccc(O)c(Cc2ccccc2)c1"
},
"children": [
{
"id": "cmisc0atf03hu7qddin6tp7kp",
"routeId": "cmisc0atf03hs7qddebj64kk2",
"moleculeId": "udc8l9jzry1gpo1miawt6ieo",
"parentId": "cmisc0atf03ht7qddhzb6hrv1",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20050215563A1;0120;287118\",\"rsmi\":\"O=S(=O)(O[c:14]1[c:15]([CH2:16][CH:17]([CH3:18])[CH3:19])[cH:20][c:21]([CH2:22][CH2:23][C:24]#[N:25])[cH:26][cH:27]1)C(F)(F)F.OB(O)[c:13]1[cH:12][c:4]([CH2:5][c:6]2[cH:7][cH:8][cH:9][cH:10][cH:11]2)[c:3]([O:2][CH3:1])[cH:29][cH:28]1>CCO.COCCOC.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[c:4]([CH2:5][c:6]2[cH:7][cH:8][cH:9][cH:10][cH:11]2)[cH:12][c:13](-[c:14]2[c:15]([CH2:16][CH:17]([CH3:18])[CH3:19])[cH:20][c:21]([CH2:22][CH2:23][C:24]#[N:25])[cH:26][cH:27]2)[cH:28][cH:29]1\"}",
"molecule": {
"id": "udc8l9jzry1gpo1miawt6ieo",
"inchikey": "SGNAAOAODSMLKC-UHFFFAOYSA-N",
"smiles": "COc1ccc(-c2ccc(CCC#N)cc2CC(C)C)cc1Cc1ccccc1"
},
"children": [
{
"id": "cmisc0atg03hv7qdd76b864hj",
"routeId": "cmisc0atf03hs7qddebj64kk2",
"moleculeId": "mltyyhyh8d7ffggjxu48d6yq",
"parentId": "cmisc0atf03hu7qddin6tp7kp",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "mltyyhyh8d7ffggjxu48d6yq",
"inchikey": "LUGJHPYKFJPGJJ-UHFFFAOYSA-N",
"smiles": "CC(C)Cc1cc(CCC#N)ccc1OS(=O)(=O)C(F)(F)F"
},
"children": []
},
{
"id": "cmisc0atg03hw7qddcdqrxox3",
"routeId": "cmisc0atf03hs7qddebj64kk2",
"moleculeId": "bcgffqwoc2geb1k90cm9h1gj",
"parentId": "cmisc0atf03hu7qddin6tp7kp",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20050215563A1;0118;287116\",\"rsmi\":\"Br[c:13]1[cH:12][c:4]([CH2:5][c:6]2[cH:7][cH:8][cH:9][cH:10][cH:11]2)[c:3]([O:2][CH3:1])[cH:18][cH:17]1.CO[B:14]([O:15]C)[O:16]C>C1CCOC1.O.[Li]CCCC.[Na+].O>[CH3:1][O:2][c:3]1[c:4]([CH2:5][c:6]2[cH:7][cH:8][cH:9][cH:10][cH:11]2)[cH:12][c:13]([B:14]([OH:15])[OH:16])[cH:17][cH:18]1\"}",
"molecule": {
"id": "bcgffqwoc2geb1k90cm9h1gj",
"inchikey": "UAVVPTNWMCWFRE-UHFFFAOYSA-N",
"smiles": "COc1ccc(B(O)O)cc1Cc1ccccc1"
},
"children": [
{
"id": "cmisc0atg03hx7qdddt0z3joc",
"routeId": "cmisc0atf03hs7qddebj64kk2",
"moleculeId": "akho0d8fx632y5ypnou3jsp2",
"parentId": "cmisc0atg03hw7qddcdqrxox3",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "akho0d8fx632y5ypnou3jsp2",
"inchikey": "WRECIMRULFAWHA-UHFFFAOYSA-N",
"smiles": "COB(OC)OC"
},
"children": []
},
{
"id": "cmisc0atg03hy7qddct5upiqi",
"routeId": "cmisc0atf03hs7qddebj64kk2",
"moleculeId": "yrra3vuy3r15gdfucbi3vqps",
"parentId": "cmisc0atg03hw7qddcdqrxox3",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20050215563A1;0117;287115\",\"rsmi\":\"I[CH3:1].[OH:2][c:3]1[c:4]([CH2:5][c:6]2[cH:7][cH:8][cH:9][cH:10][cH:11]2)[cH:12][c:13]([Br:14])[cH:15][cH:16]1>CC(C)=O.ClCCl.N.O.O=C(O)O.[K+].[K+]>[CH3:1][O:2][c:3]1[c:4]([CH2:5][c:6]2[cH:7][cH:8][cH:9][cH:10][cH:11]2)[cH:12][c:13]([Br:14])[cH:15][cH:16]1\"}",
"molecule": {
"id": "yrra3vuy3r15gdfucbi3vqps",
"inchikey": "XJJSSEXOKIYBPT-UHFFFAOYSA-N",
"smiles": "COc1ccc(Br)cc1Cc1ccccc1"
},
"children": [
{
"id": "cmisc0atg03hz7qddzr0xow5q",
"routeId": "cmisc0atf03hs7qddebj64kk2",
"moleculeId": "qfctl7qc4jcrfmkz2e4estin",
"parentId": "cmisc0atg03hy7qddct5upiqi",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "qfctl7qc4jcrfmkz2e4estin",
"inchikey": "INQOMBQAUSQDDS-UHFFFAOYSA-N",
"smiles": "CI"
},
"children": []
},
{
"id": "cmisc0atg03i07qddcdkb3k1g",
"routeId": "cmisc0atf03hs7qddebj64kk2",
"moleculeId": "olzubsgihrywnyvcbm5uwm0q",
"parentId": "cmisc0atg03hy7qddct5upiqi",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20050215563A1;0116;287114\",\"rsmi\":\"O[CH:4]([c:3]1[c:2]([OH:1])[cH:15][cH:14][c:12]([Br:13])[cH:11]1)[c:5]1[cH:6][cH:7][cH:8][cH:9][cH:10]1>CCOCC.CCOCC.CO.ClCCl.[Al+3].[Al+3].Cl.Cl.Cl.[HH].[HH].[HH].[HH].[Li+]>[OH:1][c:2]1[c:3]([CH2:4][c:5]2[cH:6][cH:7][cH:8][cH:9][cH:10]2)[cH:11][c:12]([Br:13])[cH:14][cH:15]1\"}",
"molecule": {
"id": "olzubsgihrywnyvcbm5uwm0q",
"inchikey": "CWWDXXXNDJVDRH-UHFFFAOYSA-N",
"smiles": "Oc1ccc(Br)cc1Cc1ccccc1"
},
"children": [
{
"id": "cmisc0atg03i17qddy00bgzib",
"routeId": "cmisc0atf03hs7qddebj64kk2",
"moleculeId": "w4ph5gwz8iiaptpgm2kcnq08",
"parentId": "cmisc0atg03i07qddcdkb3k1g",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20050215563A1;0115;287113\",\"rsmi\":\"[OH:1][c:2]1[c:3]([C:4](=[O:5])[c:6]2[cH:7][cH:8][cH:9][cH:10][cH:11]2)[cH:12][c:13]([Br:14])[cH:15][cH:16]1>CO.B.[Na+]>[OH:1][c:2]1[c:3]([CH:4]([OH:5])[c:6]2[cH:7][cH:8][cH:9][cH:10][cH:11]2)[cH:12][c:13]([Br:14])[cH:15][cH:16]1\"}",
"molecule": {
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"inchikey": "FVSLBHWCCVFFHR-UHFFFAOYSA-N",
"smiles": "Oc1ccc(Br)cc1C(O)c1ccccc1"
},
"children": [
{
"id": "cmisc0atg03i27qddhw1ft2io",
"routeId": "cmisc0atf03hs7qddebj64kk2",
"moleculeId": "eax4nd27egpg6xaxit3s3rz3",
"parentId": "cmisc0atg03i17qddy00bgzib",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "eax4nd27egpg6xaxit3s3rz3",
"inchikey": "IVIICRNXAGUXLR-UHFFFAOYSA-N",
"smiles": "O=C(c1ccccc1)c1cc(Br)ccc1O"
},
"children": []
}
]
}
]
}
]
}
]
}
]
}
]
}
}