Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CN(c1cccc2cc(C3=NCC(C)(CCOS(C)(=O)=O)S3)[nH]c12)S(=O)(=O)c1cccs1
InChiKey
XCMNENLIVLHLMH-UHFFFAOYSA-N
Route Content Hash
a10f5cf3015b4e8eb377bfc00989747e51ed8e125536ffd4dea40928eafc9814
Route Signature
7656bf30b2c1cdfd240f6e804f332e1b123bb261a15bbf75545e501a5a7b10df
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": "cmisc084u028f5iddvmf1wesk",
"signature": "7656bf30b2c1cdfd240f6e804f332e1b123bb261a15bbf75545e501a5a7b10df",
"contentHash": "a10f5cf3015b4e8eb377bfc00989747e51ed8e125536ffd4dea40928eafc9814",
"length": 4,
"isConvergent": true
},
"target": {
"id": "cmisc084u028e5iddg9lec1bu",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-01664",
"moleculeId": "u5l41e7qxu5w1s2wvdna7bl3",
"routeLength": 4,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "u5l41e7qxu5w1s2wvdna7bl3",
"inchikey": "XCMNENLIVLHLMH-UHFFFAOYSA-N",
"smiles": "CN(c1cccc2cc(C3=NCC(C)(CCOS(C)(=O)=O)S3)[nH]c12)S(=O)(=O)c1cccs1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc084v028g5idd38d1usis",
"routeId": "cmisc084u028f5iddvmf1wesk",
"moleculeId": "u5l41e7qxu5w1s2wvdna7bl3",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100144702A1;2947;895049\",\"rsmi\":\"Cl[S:15]([CH3:16])(=[O:17])=[O:18].[CH3:1][N:2]([c:3]1[c:4]2[nH:5][c:6]([C:7]3=[N:8][CH2:9][C:10]([CH3:11])([CH2:12][CH2:13][OH:14])[S:19]3)[cH:20][c:21]2[cH:22][cH:23][cH:24]1)[S:25](=[O:26])(=[O:27])[c:28]1[cH:29][cH:30][cH:31][s:32]1>C1CCOC1.CCN(CC)CC.O>[CH3:1][N:2]([c:3]1[c:4]2[nH:5][c:6]([C:7]3=[N:8][CH2:9][C:10]([CH3:11])([CH2:12][CH2:13][O:14][S:15]([CH3:16])(=[O:17])=[O:18])[S:19]3)[cH:20][c:21]2[cH:22][cH:23][cH:24]1)[S:25](=[O:26])(=[O:27])[c:28]1[cH:29][cH:30][cH:31][s:32]1\"}",
"molecule": {
"id": "u5l41e7qxu5w1s2wvdna7bl3",
"inchikey": "XCMNENLIVLHLMH-UHFFFAOYSA-N",
"smiles": "CN(c1cccc2cc(C3=NCC(C)(CCOS(C)(=O)=O)S3)[nH]c12)S(=O)(=O)c1cccs1"
},
"children": [
{
"id": "cmisc084v028h5iddbmaoi45d",
"routeId": "cmisc084u028f5iddvmf1wesk",
"moleculeId": "iij2zywrsfrdgo9vq3qw75da",
"parentId": "cmisc084v028g5idd38d1usis",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100144702A1;2340;894895\",\"rsmi\":\"O=[C:7]([c:6]1[nH:5][c:4]2[c:3]([N:2]([CH3:1])[S:21](=[O:22])(=[O:23])[c:24]3[cH:25][cH:26][cH:27][s:28]3)[cH:20][cH:19][cH:18][c:17]2[cH:16]1)[NH:8][CH2:9][C:10]([CH3:11])([CH2:12][CH2:13][OH:14])[S:15]Cc1ccccc1>CC#N.O=C(O)O.O=P(c1ccccc1)(c1ccccc1)c1ccccc1.O=S(=O)(OS(=O)(=O)C(F)(F)F)C(F)(F)F.[Na+]>[CH3:1][N:2]([c:3]1[c:4]2[nH:5][c:6]([C:7]3=[N:8][CH2:9][C:10]([CH3:11])([CH2:12][CH2:13][OH:14])[S:15]3)[cH:16][c:17]2[cH:18][cH:19][cH:20]1)[S:21](=[O:22])(=[O:23])[c:24]1[cH:25][cH:26][cH:27][s:28]1\"}",
"molecule": {
"id": "iij2zywrsfrdgo9vq3qw75da",
"inchikey": "KTEOQIISSNNSHK-UHFFFAOYSA-N",
"smiles": "CN(c1cccc2cc(C3=NCC(C)(CCO)S3)[nH]c12)S(=O)(=O)c1cccs1"
},
"children": [
{
"id": "cmisc084v028j5idd5ysjxg88",
"routeId": "cmisc084u028f5iddvmf1wesk",
"moleculeId": "run343z0g0o8fj9t1kbgbrki",
"parentId": "cmisc084v028h5iddbmaoi45d",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100144702A1;1409;894848\",\"rsmi\":\"O[C:7]([c:6]1[nH:5][c:4]2[c:3]([N:2]([CH3:1])[S:29](=[O:30])(=[O:31])[c:32]3[cH:33][cH:34][cH:35][s:36]3)[cH:28][cH:27][cH:26][c:25]2[cH:24]1)=[O:8].[NH2:9][CH2:10][C:11]([CH3:12])([CH2:13][CH2:14][OH:15])[S:16][CH2:17][c:18]1[cH:19][cH:20][cH:21][cH:22][cH:23]1>CCN=C=NCCCN(C)C.CN(C)C=O.Cl.O.On1nnc2ccccc21>[CH3:1][N:2]([c:3]1[c:4]2[nH:5][c:6]([C:7](=[O:8])[NH:9][CH2:10][C:11]([CH3:12])([CH2:13][CH2:14][OH:15])[S:16][CH2:17][c:18]3[cH:19][cH:20][cH:21][cH:22][cH:23]3)[cH:24][c:25]2[cH:26][cH:27][cH:28]1)[S:29](=[O:30])(=[O:31])[c:32]1[cH:33][cH:34][cH:35][s:36]1\"}",
"molecule": {
"id": "run343z0g0o8fj9t1kbgbrki",
"inchikey": "MOCMGXIPMROLCL-UHFFFAOYSA-N",
"smiles": "CN(c1cccc2cc(C(=O)NCC(C)(CCO)SCc3ccccc3)[nH]c12)S(=O)(=O)c1cccs1"
},
"children": [
{
"id": "cmisc084v028k5idd796hp8rg",
"routeId": "cmisc084u028f5iddvmf1wesk",
"moleculeId": "zd586zgjnlkbo9d9wr4ljru2",
"parentId": "cmisc084v028j5idd5ysjxg88",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100144702A1;1406;894847\",\"rsmi\":\"O=[N+:4]([O-])[CH2:3][C:2]([CH3:1])([CH2:5][CH2:6][OH:7])[S:8][CH2:9][c:10]1[cH:11][cH:12][cH:13][cH:14][cH:15]1>C1CCOC1.CCO.O.[Al+3].[HH].[HH].[HH].[HH].[Li+]>[CH3:1][C:2]([CH2:3][NH2:4])([CH2:5][CH2:6][OH:7])[S:8][CH2:9][c:10]1[cH:11][cH:12][cH:13][cH:14][cH:15]1\"}",
"molecule": {
"id": "zd586zgjnlkbo9d9wr4ljru2",
"inchikey": "NNXZHSDGAVBCEU-UHFFFAOYSA-N",
"smiles": "CC(CN)(CCO)SCc1ccccc1"
},
"children": [
{
"id": "cmisc084w028m5iddhnj51fvs",
"routeId": "cmisc084u028f5iddvmf1wesk",
"moleculeId": "o8df8tt0eu2auqdbo1w42dni",
"parentId": "cmisc084v028k5idd796hp8rg",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "o8df8tt0eu2auqdbo1w42dni",
"inchikey": "AKYDRALIEYDLKR-UHFFFAOYSA-N",
"smiles": "CC(CCO)(C[N+](=O)[O-])SCc1ccccc1"
},
"children": []
}
]
},
{
"id": "cmisc084w028l5iddx1w0rhmh",
"routeId": "cmisc084u028f5iddvmf1wesk",
"moleculeId": "teaab90r66xfhvqne5c1itd0",
"parentId": "cmisc084v028j5idd5ysjxg88",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100144702A1;1346;894831\",\"rsmi\":\"CC[O:9][C:7]([c:6]1[nH:5][c:4]2[c:3]([N:2]([CH3:1])[S:15](=[O:16])(=[O:17])[c:18]3[cH:19][cH:20][cH:21][s:22]3)[cH:14][cH:13][cH:12][c:11]2[cH:10]1)=[O:8]>C1CCOC1.CO.[Na+].O>[CH3:1][N:2]([c:3]1[c:4]2[nH:5][c:6]([C:7](=[O:8])[OH:9])[cH:10][c:11]2[cH:12][cH:13][cH:14]1)[S:15](=[O:16])(=[O:17])[c:18]1[cH:19][cH:20][cH:21][s:22]1\"}",
"molecule": {
"id": "teaab90r66xfhvqne5c1itd0",
"inchikey": "JVUQAAUCBJMCCL-UHFFFAOYSA-N",
"smiles": "CN(c1cccc2cc(C(=O)O)[nH]c12)S(=O)(=O)c1cccs1"
},
"children": [
{
"id": "cmisc084w028n5iddclsyc4i5",
"routeId": "cmisc084u028f5iddvmf1wesk",
"moleculeId": "hra41qun5r51cftpc49i11y4",
"parentId": "cmisc084w028l5iddx1w0rhmh",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "hra41qun5r51cftpc49i11y4",
"inchikey": "PRWKOKDZZPWRTP-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1cc2cccc(N(C)S(=O)(=O)c3cccs3)c2[nH]1"
},
"children": []
}
]
}
]
}
]
},
{
"id": "cmisc084v028i5iddftvvf6k2",
"routeId": "cmisc084u028f5iddvmf1wesk",
"moleculeId": "c4pcpmqw6bjh3g6q0hshj5f3",
"parentId": "cmisc084v028g5idd38d1usis",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "c4pcpmqw6bjh3g6q0hshj5f3",
"inchikey": "QARBMVPHQWIHKH-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)Cl"
},
"children": []
}
]
}
}