Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1c(/C=C2\C(=O)Nc3cccc(-c4cccc(F)c4F)c32)[nH]c2c1C(=O)N(C[C@H](O)CN1CCOCC1)CC2
InChiKey
FRYBKHUIKIJRHQ-MKYLKIGJSA-N
Route Content Hash
b19ee47ecd1ee0a33787a9466f1344c7474ba70375174f6ea85bd9473ddc2f09
Route Signature
167e58e8ccd913f8dd7f652854254bd92fcaf12ccd7c1c4549760db682805813
Synthesis route with 2 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc07i6000k5iddsf45nsib",
"signature": "167e58e8ccd913f8dd7f652854254bd92fcaf12ccd7c1c4549760db682805813",
"contentHash": "b19ee47ecd1ee0a33787a9466f1344c7474ba70375174f6ea85bd9473ddc2f09",
"length": 2,
"isConvergent": true
},
"target": {
"id": "cmisc07i6000j5iddbvuy6ycl",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-08398",
"moleculeId": "ygk559sg1h9h8uajujbwebqz",
"routeLength": 2,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "ygk559sg1h9h8uajujbwebqz",
"inchikey": "FRYBKHUIKIJRHQ-MKYLKIGJSA-N",
"smiles": "Cc1c(/C=C2\\C(=O)Nc3cccc(-c4cccc(F)c4F)c32)[nH]c2c1C(=O)N(C[C@H](O)CN1CCOCC1)CC2"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc07i7000l5idd31wdy0zo",
"routeId": "cmisc07i6000k5iddsf45nsib",
"moleculeId": "ygk559sg1h9h8uajujbwebqz",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100160317A1;0078;901389\",\"rsmi\":\"O=[CH:4][c:3]1[c:2]([CH3:1])[c:25]2[c:24]([nH:23]1)[CH2:40][CH2:39][N:28]([CH2:29][C@H:30]([OH:31])[CH2:32][N:33]1[CH2:34][CH2:35][O:36][CH2:37][CH2:38]1)[C:26]2=[O:27].[CH2:5]1[C:6](=[O:7])[NH:8][c:9]2[cH:10][cH:11][cH:12][c:13](-[c:14]3[c:15]([F:16])[c:17]([F:18])[cH:19][cH:20][cH:21]3)[c:22]21>C1CCNCC1.CCO>[CH3:1][c:2]1[c:3](/[CH:4]=[C:5]2\\\\[C:6](=[O:7])[NH:8][c:9]3[cH:10][cH:11][cH:12][c:13](-[c:14]4[c:15]([F:16])[c:17]([F:18])[cH:19][cH:20][cH:21]4)[c:22]32)[nH:23][c:24]2[c:25]1[C:26](=[O:27])[N:28]([CH2:29][C@H:30]([OH:31])[CH2:32][N:33]1[CH2:34][CH2:35][O:36][CH2:37][CH2:38]1)[CH2:39][CH2:40]2\"}",
"molecule": {
"id": "ygk559sg1h9h8uajujbwebqz",
"inchikey": "FRYBKHUIKIJRHQ-MKYLKIGJSA-N",
"smiles": "Cc1c(/C=C2\\C(=O)Nc3cccc(-c4cccc(F)c4F)c32)[nH]c2c1C(=O)N(C[C@H](O)CN1CCOCC1)CC2"
},
"children": [
{
"id": "cmisc07i8000m5iddn6egqo7c",
"routeId": "cmisc07i6000k5iddsf45nsib",
"moleculeId": "ob1b2ut4yt2cdk4ex4phi6gs",
"parentId": "cmisc07i7000l5idd31wdy0zo",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100160317A1;0061;901384\",\"rsmi\":\"CN(C)[CH:4]=[O:5].[CH3:1][c:2]1[cH:3][nH:6][c:7]2[c:8]1[C:9](=[O:10])[N:11]([CH2:12][C@H:13]([OH:14])[CH2:15][N:16]1[CH2:17][CH2:18][O:19][CH2:20][CH2:21]1)[CH2:22][CH2:23]2>ClCCl.O=P(Cl)(Cl)Cl>[CH3:1][c:2]1[c:3]([CH:4]=[O:5])[nH:6][c:7]2[c:8]1[C:9](=[O:10])[N:11]([CH2:12][C@H:13]([OH:14])[CH2:15][N:16]1[CH2:17][CH2:18][O:19][CH2:20][CH2:21]1)[CH2:22][CH2:23]2\"}",
"molecule": {
"id": "ob1b2ut4yt2cdk4ex4phi6gs",
"inchikey": "RAYXBASCQXCKMY-GFCCVEGCSA-N",
"smiles": "Cc1c(C=O)[nH]c2c1C(=O)N(C[C@H](O)CN1CCOCC1)CC2"
},
"children": [
{
"id": "cmisc07i8000o5idd3z17k4ze",
"routeId": "cmisc07i6000k5iddsf45nsib",
"moleculeId": "hw2999rtnway9imoo75xramw",
"parentId": "cmisc07i8000m5iddn6egqo7c",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "hw2999rtnway9imoo75xramw",
"inchikey": "ZMXDDKWLCZADIW-UHFFFAOYSA-N",
"smiles": "CN(C)C=O"
},
"children": []
},
{
"id": "cmisc07i8000p5idds16w1upc",
"routeId": "cmisc07i6000k5iddsf45nsib",
"moleculeId": "w51d2let4m3rj7kkzpg0qi2r",
"parentId": "cmisc07i8000m5iddn6egqo7c",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "w51d2let4m3rj7kkzpg0qi2r",
"inchikey": "YZAKHLSGTNUGGH-GFCCVEGCSA-N",
"smiles": "Cc1c[nH]c2c1C(=O)N(C[C@H](O)CN1CCOCC1)CC2"
},
"children": []
}
]
},
{
"id": "cmisc07i8000n5iddympharpp",
"routeId": "cmisc07i6000k5iddsf45nsib",
"moleculeId": "fmthgzllhsehik7u0pl8f5tp",
"parentId": "cmisc07i7000l5idd31wdy0zo",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100160317A1;0076;901388\",\"rsmi\":\"CC[OH:1].[cH:2]1[cH:3][c:4]2[c:5](-[c:6]3[c:7]([F:8])[c:9]([F:10])[cH:11][cH:12][cH:13]3)[cH:14][cH:15][cH:16][c:17]2[nH:18]1>CC(=O)O.CC(C)(C)O.Br.Br.Br.[Zn].c1ccncc1.c1ccncc1.c1ccncc1>[O:1]=[C:2]1[CH2:3][c:4]2[c:5](-[c:6]3[c:7]([F:8])[c:9]([F:10])[cH:11][cH:12][cH:13]3)[cH:14][cH:15][cH:16][c:17]2[NH:18]1\"}",
"molecule": {
"id": "fmthgzllhsehik7u0pl8f5tp",
"inchikey": "YAZNOHYDAGXWLC-UHFFFAOYSA-N",
"smiles": "O=C1Cc2c(cccc2-c2cccc(F)c2F)N1"
},
"children": [
{
"id": "cmisc07i8000q5iddaxwxosk8",
"routeId": "cmisc07i6000k5iddsf45nsib",
"moleculeId": "i509yw5f6p415a6f7h630qex",
"parentId": "cmisc07i8000n5iddympharpp",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "i509yw5f6p415a6f7h630qex",
"inchikey": "LFQSCWFLJHTTHZ-UHFFFAOYSA-N",
"smiles": "CCO"
},
"children": []
},
{
"id": "cmisc07i8000r5iddoa9mr7w1",
"routeId": "cmisc07i6000k5iddsf45nsib",
"moleculeId": "syr5ckpv1cj7p7col631vp9n",
"parentId": "cmisc07i8000n5iddympharpp",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "syr5ckpv1cj7p7col631vp9n",
"inchikey": "MYKUHYFGZWLKCQ-UHFFFAOYSA-N",
"smiles": "Fc1cccc(-c2cccc3[nH]ccc23)c1F"
},
"children": []
}
]
}
]
}
}