Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cn1c(Nc2c(Cl)ccc(CNC(=O)C(C)(C)C)c2Cl)nc2cc(C(=O)Nc3ccc(F)c(Cl)c3)c(F)cc21
InChiKey
PGARKUYMPXOIPJ-UHFFFAOYSA-N
Route Content Hash
d9f9cbddd86b1b67ef0570fdee0d0b9816877f94d78a4f52136bb79f81d20350
Route Signature
5ea5d221e7d247b4d8ab28904ac0cf73a791bfc911a7840562d48c7724c34934
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": "cmisc0aor02zh7qddplem4hee",
"signature": "5ea5d221e7d247b4d8ab28904ac0cf73a791bfc911a7840562d48c7724c34934",
"contentHash": "d9f9cbddd86b1b67ef0570fdee0d0b9816877f94d78a4f52136bb79f81d20350",
"length": 6,
"isConvergent": false
},
"target": {
"id": "cmisc0aor02zg7qddnaqz64t1",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-00074",
"moleculeId": "aqpgw9rlcu1tsj510ds0lyby",
"routeLength": 6,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "aqpgw9rlcu1tsj510ds0lyby",
"inchikey": "PGARKUYMPXOIPJ-UHFFFAOYSA-N",
"smiles": "Cn1c(Nc2c(Cl)ccc(CNC(=O)C(C)(C)C)c2Cl)nc2cc(C(=O)Nc3ccc(F)c(Cl)c3)c(F)cc21"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0aos02zi7qdddrbrorgk",
"routeId": "cmisc0aor02zh7qddplem4hee",
"moleculeId": "aqpgw9rlcu1tsj510ds0lyby",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120214786A1;0470;1258706\",\"rsmi\":\"S=[C:3]=[N:4][c:5]1[c:6]([Cl:7])[c:8]([CH2:9][NH:10][C:11](=[O:12])[C:13]([CH3:14])([CH3:15])[CH3:16])[cH:17][cH:18][c:19]1[Cl:20].[CH3:1][NH:2][c:23]1[c:22]([NH2:21])[cH:39][c:27]([C:28](=[O:29])[NH:30][c:31]2[cH:32][c:33]([Cl:34])[c:35]([F:36])[cH:37][cH:38]2)[c:25]([F:26])[cH:24]1>CC(C)N=C=NC(C)C>[CH3:1][n:2]1[c:3]([NH:4][c:5]2[c:6]([Cl:7])[c:8]([CH2:9][NH:10][C:11](=[O:12])[C:13]([CH3:14])([CH3:15])[CH3:16])[cH:17][cH:18][c:19]2[Cl:20])[n:21][c:22]2[c:23]1[cH:24][c:25]([F:26])[c:27]([C:28](=[O:29])[NH:30][c:31]1[cH:32][c:33]([Cl:34])[c:35]([F:36])[cH:37][cH:38]1)[cH:39]2\"}",
"molecule": {
"id": "aqpgw9rlcu1tsj510ds0lyby",
"inchikey": "PGARKUYMPXOIPJ-UHFFFAOYSA-N",
"smiles": "Cn1c(Nc2c(Cl)ccc(CNC(=O)C(C)(C)C)c2Cl)nc2cc(C(=O)Nc3ccc(F)c(Cl)c3)c(F)cc21"
},
"children": [
{
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120214786A1;0334;1258657\",\"rsmi\":\"O=c1ccccn1[C:14](n1ccccc1=O)=[S:15].[CH3:1][C:2]([CH3:3])([CH3:4])[C:5](=[O:6])[NH:7][CH2:8][c:9]1[c:10]([Cl:11])[c:12]([NH2:13])[c:16]([Cl:17])[cH:18][cH:19]1>C1COCCO1>[CH3:1][C:2]([CH3:3])([CH3:4])[C:5](=[O:6])[NH:7][CH2:8][c:9]1[c:10]([Cl:11])[c:12]([N:13]=[C:14]=[S:15])[c:16]([Cl:17])[cH:18][cH:19]1\"}",
"molecule": {
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"inchikey": "HXKDIIVLIUZWNP-UHFFFAOYSA-N",
"smiles": "CC(C)(C)C(=O)NCc1ccc(Cl)c(N=C=S)c1Cl"
},
"children": [
{
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"isLeaf": false,
"reactionHash": null,
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"metadata": "{\"ID\":\"US20120214786A1;0332;1258656\",\"rsmi\":\"Cl[C:5]([C:2]([CH3:1])([CH3:3])[CH3:4])=[O:6].[NH2:7][CH2:8][c:9]1[c:10]([Cl:11])[c:12]([NH2:13])[c:14]([Cl:15])[cH:16][cH:17]1>C1CCOC1>[CH3:1][C:2]([CH3:3])([CH3:4])[C:5](=[O:6])[NH:7][CH2:8][c:9]1[c:10]([Cl:11])[c:12]([NH2:13])[c:14]([Cl:15])[cH:16][cH:17]1\"}",
"molecule": {
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"smiles": "CC(C)(C)C(=O)NCc1ccc(Cl)c(N)c1Cl"
},
"children": [
{
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"molecule": {
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"smiles": "CC(C)(C)C(=O)Cl"
},
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},
{
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"metadata": "{\"ID\":\"US20120214786A1;0330;1258655\",\"rsmi\":\"O=[C:2]([NH2:1])[c:3]1[c:4]([Cl:5])[c:6]([NH2:7])[c:8]([Cl:9])[cH:10][cH:11]1>C1CCOC1.[Al+3].[HH].[HH].[HH].[HH].[Li+]>[NH2:1][CH2:2][c:3]1[c:4]([Cl:5])[c:6]([NH2:7])[c:8]([Cl:9])[cH:10][cH:11]1\"}",
"molecule": {
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"inchikey": "UVOTWFRREWPTKG-UHFFFAOYSA-N",
"smiles": "NCc1ccc(Cl)c(N)c1Cl"
},
"children": [
{
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"moleculeId": "u6xzb9cptulqggx9ri584tls",
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120214786A1;0328;1258654\",\"rsmi\":\"O[C:2](=[O:3])[c:4]1[c:5]([Cl:6])[c:7]([NH2:8])[c:9]([Cl:10])[cH:11][cH:12]1.[NH3:1]>C1CCOC1.CC(C)=C(Cl)N(C)C>[NH2:1][C:2](=[O:3])[c:4]1[c:5]([Cl:6])[c:7]([NH2:8])[c:9]([Cl:10])[cH:11][cH:12]1\"}",
"molecule": {
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"smiles": "NC(=O)c1ccc(Cl)c(N)c1Cl"
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"molecule": {
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"smiles": "N"
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{
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"metadata": "{\"ID\":\"US20120214786A1;0326;1258653\",\"rsmi\":\"CC(=O)[NH:1][c:2]1[c:3]([Cl:4])[cH:5][cH:6][c:7]([C:8](=[O:9])[OH:10])[c:11]1[Cl:12]>CC(=O)O.Cl>[NH2:1][c:2]1[c:3]([Cl:4])[cH:5][cH:6][c:7]([C:8](=[O:9])[OH:10])[c:11]1[Cl:12]\"}",
"molecule": {
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"inchikey": "MWIWETSWQFRAPN-UHFFFAOYSA-N",
"smiles": "Nc1c(Cl)ccc(C(=O)O)c1Cl"
},
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"smiles": "CC(=O)Nc1c(Cl)ccc(C(=O)O)c1Cl"
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}
]
}
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},
{
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"smiles": "O=c1ccccn1C(=S)n1ccccc1=O"
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{
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]
}
}