Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=C(Nc1cccnn1)N1CCC(=Cc2cccc(Oc3ccc(N4CCCC4)cn3)c2)CC1
InChiKey
CPKSBJNUCZLOOE-UHFFFAOYSA-N
Route Content Hash
121f2d6eae2c3295457b51e55e4398f7c0f2d636513a59dbf307db5bd72fa3d9
Route Signature
5b2654120f6bc394a5f7748523f378b2a62887cfa0e0a636242bf5af1eb0950b
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": "cmisc08c2030s5iddjoybqfk1",
"signature": "5b2654120f6bc394a5f7748523f378b2a62887cfa0e0a636242bf5af1eb0950b",
"contentHash": "121f2d6eae2c3295457b51e55e4398f7c0f2d636513a59dbf307db5bd72fa3d9",
"length": 5,
"isConvergent": true
},
"target": {
"id": "cmisc08c2030r5iddjezv1aup",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-00421",
"moleculeId": "uv71vs37s9izaurksvk3bxe1",
"routeLength": 5,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "uv71vs37s9izaurksvk3bxe1",
"inchikey": "CPKSBJNUCZLOOE-UHFFFAOYSA-N",
"smiles": "O=C(Nc1cccnn1)N1CCC(=Cc2cccc(Oc3ccc(N4CCCC4)cn3)c2)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc08c3030t5iddulqcd862",
"routeId": "cmisc08c2030s5iddjoybqfk1",
"moleculeId": "uv71vs37s9izaurksvk3bxe1",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080261941A1;0403;622242\",\"rsmi\":\"[NH:10]1[CH2:11][CH2:12][C:13](=[CH:14][c:15]2[cH:16][c:17]([O:18][c:19]3[n:20][cH:21][c:22]([N:23]4[CH2:24][CH2:25][CH2:26][CH2:27]4)[cH:28][cH:29]3)[cH:30][cH:31][cH:32]2)[CH2:33][CH2:34]1.c1ccc(O[C:2](=[O:1])[NH:3][c:4]2[cH:5][cH:6][cH:7][n:8][n:9]2)cc1>CCN(CC)CC.CS(C)=O.O>[O:1]=[C:2]([NH:3][c:4]1[cH:5][cH:6][cH:7][n:8][n:9]1)[N:10]1[CH2:11][CH2:12][C:13](=[CH:14][c:15]2[cH:16][c:17]([O:18][c:19]3[n:20][cH:21][c:22]([N:23]4[CH2:24][CH2:25][CH2:26][CH2:27]4)[cH:28][cH:29]3)[cH:30][cH:31][cH:32]2)[CH2:33][CH2:34]1\"}",
"molecule": {
"id": "uv71vs37s9izaurksvk3bxe1",
"inchikey": "CPKSBJNUCZLOOE-UHFFFAOYSA-N",
"smiles": "O=C(Nc1cccnn1)N1CCC(=Cc2cccc(Oc3ccc(N4CCCC4)cn3)c2)CC1"
},
"children": [
{
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"moleculeId": "y2zqk50d40ck5sf250f4achs",
"parentId": "cmisc08c3030t5iddulqcd862",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080261941A1;0402;622241\",\"rsmi\":\"CC(C)(C)OC(=O)[N:22]1[CH2:21][CH2:20][C:19](=[CH:18][c:17]2[cH:16][c:3]([O:4][c:5]3[n:6][cH:7][c:8]([N:9]4[CH2:10][CH2:11][CH2:12][CH2:13]4)[cH:14][cH:15]3)[cH:2][cH:1][cH:25]2)[CH2:24][CH2:23]1>ClCCl.O=C(O)C(F)(F)F>[cH:1]1[cH:2][c:3]([O:4][c:5]2[n:6][cH:7][c:8]([N:9]3[CH2:10][CH2:11][CH2:12][CH2:13]3)[cH:14][cH:15]2)[cH:16][c:17]([CH:18]=[C:19]2[CH2:20][CH2:21][NH:22][CH2:23][CH2:24]2)[cH:25]1\"}",
"molecule": {
"id": "y2zqk50d40ck5sf250f4achs",
"inchikey": "WXLQMYHGBBADLK-UHFFFAOYSA-N",
"smiles": "C(=C1CCNCC1)c1cccc(Oc2ccc(N3CCCC3)cn2)c1"
},
"children": [
{
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080261941A1;0401;622240\",\"rsmi\":\"Br[c:20]1[cH:19][n:18][c:17]([O:16][c:15]2[cH:14][c:13]([CH:12]=[C:11]3[CH2:10][CH2:9][N:8]([C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[CH2:32][CH2:31]3)[cH:30][cH:29][cH:28]2)[cH:27][cH:26]1.[NH:21]1[CH2:22][CH2:23][CH2:24][CH2:25]1>CC(=O)O.CC(=O)O.CC(C)(C)P(c1ccccc1-c1ccccc1)C(C)(C)C.CC(C)(C)O.Cc1ccccc1.[Na+].[Pd+2]>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][C:11](=[CH:12][c:13]2[cH:14][c:15]([O:16][c:17]3[n:18][cH:19][c:20]([N:21]4[CH2:22][CH2:23][CH2:24][CH2:25]4)[cH:26][cH:27]3)[cH:28][cH:29][cH:30]2)[CH2:31][CH2:32]1\"}",
"molecule": {
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"inchikey": "COFCVNNTSQUBNJ-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCC(=Cc2cccc(Oc3ccc(N4CCCC4)cn3)c2)CC1"
},
"children": [
{
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"moleculeId": "ax82wb56sk449x2y8z5kwwgp",
"parentId": "cmisc08c3030w5idduc6mpiea",
"isLeaf": true,
"reactionHash": null,
"template": null,
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"molecule": {
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"inchikey": "RWRDLPDLKQPQOW-UHFFFAOYSA-N",
"smiles": "C1CCNC1"
},
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},
{
"id": "cmisc08c403105iddjyesxi95",
"routeId": "cmisc08c2030s5iddjoybqfk1",
"moleculeId": "oq9gt9g2hubx3k8dhppjq5f1",
"parentId": "cmisc08c3030w5idduc6mpiea",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080261941A1;0263;622113\",\"rsmi\":\"CCOP(=O)(OCC)[CH2:12][c:13]1[cH:14][c:15]([O:16][c:17]2[n:18][cH:19][c:20]([Br:21])[cH:22][cH:23]2)[cH:24][cH:25][cH:26]1.O=[C:11]1[CH2:10][CH2:9][N:8]([C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[CH2:28][CH2:27]1>C1CCOC1.C1COCCOCCOCCOCCO1.O.[HH].[Na+]>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][C:11](=[CH:12][c:13]2[cH:14][c:15]([O:16][c:17]3[n:18][cH:19][c:20]([Br:21])[cH:22][cH:23]3)[cH:24][cH:25][cH:26]2)[CH2:27][CH2:28]1\"}",
"molecule": {
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"inchikey": "LROZQLDTXPGSNN-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCC(=Cc2cccc(Oc3ccc(Br)cn3)c2)CC1"
},
"children": [
{
"id": "cmisc08c403115iddxui62he4",
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"parentId": "cmisc08c403105iddjyesxi95",
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"molecule": {
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"smiles": "CC(C)(C)OC(=O)N1CCC(=O)CC1"
},
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},
{
"id": "cmisc08c403125iddr5lwnh34",
"routeId": "cmisc08c2030s5iddjoybqfk1",
"moleculeId": "nt9pwtcbwfzo6geixzqrj3xl",
"parentId": "cmisc08c403105iddjyesxi95",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080261941A1;0262;622112\",\"rsmi\":\"CC[O:5][P:4]([O:3][CH2:2][CH3:1])[O:21][CH2:22][CH3:23].Cl[CH2:6][c:7]1[cH:8][c:9]([O:10][c:11]2[n:12][cH:13][c:14]([Br:15])[cH:16][cH:17]2)[cH:18][cH:19][cH:20]1>CCCCCCC>[CH3:1][CH2:2][O:3][P:4](=[O:5])([CH2:6][c:7]1[cH:8][c:9]([O:10][c:11]2[n:12][cH:13][c:14]([Br:15])[cH:16][cH:17]2)[cH:18][cH:19][cH:20]1)[O:21][CH2:22][CH3:23]\"}",
"molecule": {
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"inchikey": "FEUYRHDNSQLVJW-UHFFFAOYSA-N",
"smiles": "CCOP(=O)(Cc1cccc(Oc2ccc(Br)cn2)c1)OCC"
},
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{
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"molecule": {
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"smiles": "CCOP(OCC)OCC"
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{
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"molecule": {
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]
}
]
}
]
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},
{
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"metadata": "{\"ID\":\"US20080261941A1;0279;622127\",\"rsmi\":\"Cl[C:2](=[O:1])[O:10][c:11]1[cH:12][cH:13][cH:14][cH:15][cH:16]1.[NH2:3][c:4]1[cH:5][cH:6][cH:7][n:8][n:9]1>C1CCOC1.CC#N.c1ccncc1>[O:1]=[C:2]([NH:3][c:4]1[cH:5][cH:6][cH:7][n:8][n:9]1)[O:10][c:11]1[cH:12][cH:13][cH:14][cH:15][cH:16]1\"}",
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"smiles": "O=C(N=c1cccn[nH]1)Oc1ccccc1"
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{
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"molecule": {
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"smiles": "O=C(Cl)Oc1ccccc1"
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]
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]
}
}