Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
C=CC(=O)N1CCC(c2ccc(C(N)=O)c(-c3ccc(C(=O)Nc4ccccc4)cc3)n2)CC1
InChiKey
QWXLRBXLPIJPFH-UHFFFAOYSA-N
Route Content Hash
2c91e6c7c72ddb327dd2e78542e9529020c511012d8343bd7e36b1afd9d4616f
Route Signature
0b4e476854f8d32db0a5c4d260bc33b93e6edf503c8aa65088dc2ce1365e62f2
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": "cmisc0ash03e57qddckaf0540",
"signature": "0b4e476854f8d32db0a5c4d260bc33b93e6edf503c8aa65088dc2ce1365e62f2",
"contentHash": "2c91e6c7c72ddb327dd2e78542e9529020c511012d8343bd7e36b1afd9d4616f",
"length": 6,
"isConvergent": false
},
"target": {
"id": "cmisc0asg03e47qddedbwet64",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-00538",
"moleculeId": "w3z7unrip3n3hxff5qggvjcz",
"routeLength": 6,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "w3z7unrip3n3hxff5qggvjcz",
"inchikey": "QWXLRBXLPIJPFH-UHFFFAOYSA-N",
"smiles": "C=CC(=O)N1CCC(c2ccc(C(N)=O)c(-c3ccc(C(=O)Nc4ccccc4)cc3)n2)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0asi03e67qddekie9kij",
"routeId": "cmisc0ash03e57qddckaf0540",
"moleculeId": "w3z7unrip3n3hxff5qggvjcz",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160237075A1;0532;1923094\",\"rsmi\":\"Cl[C:3]([CH:2]=[CH2:1])=[O:4].[NH:5]1[CH2:6][CH2:7][CH:8]([c:9]2[n:10][c:11](-[c:12]3[cH:13][cH:14][c:15]([C:16](=[O:17])[NH:18][c:19]4[cH:20][cH:21][cH:22][cH:23][cH:24]4)[cH:25][cH:26]3)[c:27]([C:28]([NH2:29])=[O:30])[cH:31][cH:32]2)[CH2:33][CH2:34]1>CCN(C(C)C)C(C)C.ClCCl.O>[CH2:1]=[CH:2][C:3](=[O:4])[N:5]1[CH2:6][CH2:7][CH:8]([c:9]2[n:10][c:11](-[c:12]3[cH:13][cH:14][c:15]([C:16](=[O:17])[NH:18][c:19]4[cH:20][cH:21][cH:22][cH:23][cH:24]4)[cH:25][cH:26]3)[c:27]([C:28]([NH2:29])=[O:30])[cH:31][cH:32]2)[CH2:33][CH2:34]1\"}",
"molecule": {
"id": "w3z7unrip3n3hxff5qggvjcz",
"inchikey": "QWXLRBXLPIJPFH-UHFFFAOYSA-N",
"smiles": "C=CC(=O)N1CCC(c2ccc(C(N)=O)c(-c3ccc(C(=O)Nc4ccccc4)cc3)n2)CC1"
},
"children": [
{
"id": "cmisc0asi03e77qddid41qr7j",
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"moleculeId": "m5i043j6fil6uh0nngx6sq7h",
"parentId": "cmisc0asi03e67qddekie9kij",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "m5i043j6fil6uh0nngx6sq7h",
"inchikey": "HFBMWMNUJJDEQZ-UHFFFAOYSA-N",
"smiles": "C=CC(=O)Cl"
},
"children": []
},
{
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"template": null,
"metadata": "{\"ID\":\"US20160237075A1;0530;1923093\",\"rsmi\":\"CC(C)(C)OC(=O)[N:26]1[CH2:25][CH2:24][CH:23]([c:22]2[n:21][c:5](-[c:6]3[cH:7][cH:8][c:9]([C:10](=[O:11])[NH:12][c:13]4[cH:14][cH:15][cH:16][cH:17][cH:18]4)[cH:19][cH:20]3)[c:4]([C:2]([NH2:1])=[O:3])[cH:30][cH:29]2)[CH2:28][CH2:27]1>ClCCl.O=C(O)C(F)(F)F>[NH2:1][C:2](=[O:3])[c:4]1[c:5](-[c:6]2[cH:7][cH:8][c:9]([C:10](=[O:11])[NH:12][c:13]3[cH:14][cH:15][cH:16][cH:17][cH:18]3)[cH:19][cH:20]2)[n:21][c:22]([CH:23]2[CH2:24][CH2:25][NH:26][CH2:27][CH2:28]2)[cH:29][cH:30]1\"}",
"molecule": {
"id": "w4r6odkr1o83ndo4xlm5z599",
"inchikey": "FBGTZOSKUKJSOI-UHFFFAOYSA-N",
"smiles": "NC(=O)c1ccc(C2CCNCC2)nc1-c1ccc(C(=O)Nc2ccccc2)cc1"
},
"children": [
{
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"parentId": "cmisc0asi03e87qdd069r3syl",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160237075A1;0529;1923092\",\"rsmi\":\"O[C:19]([c:18]1[cH:17][cH:16][c:15](-[c:14]2[n:13][c:12]([CH:11]3[CH2:10][CH2:9][N:8]([C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[CH2:37][CH2:36]3)[cH:35][cH:34][c:30]2[C:31]([NH2:32])=[O:33])[cH:29][cH:28]1)=[O:20].[NH2:21][c:22]1[cH:23][cH:24][cH:25][cH:26][cH:27]1>CCN(C(C)C)C(C)C.CCOC(C)=O.CN(C)C(On1nnc2cccnc21)=[N+](C)C.CN(C)C=O.F[PH](F)(F)(F)(F)F>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][CH:11]([c:12]2[n:13][c:14](-[c:15]3[cH:16][cH:17][c:18]([C:19](=[O:20])[NH:21][c:22]4[cH:23][cH:24][cH:25][cH:26][cH:27]4)[cH:28][cH:29]3)[c:30]([C:31]([NH2:32])=[O:33])[cH:34][cH:35]2)[CH2:36][CH2:37]1\"}",
"molecule": {
"id": "hi3y6297kc6i4nd35kcv406a",
"inchikey": "BXXBXEQWIWIKSM-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCC(c2ccc(C(N)=O)c(-c3ccc(C(=O)Nc4ccccc4)cc3)n2)CC1"
},
"children": [
{
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"routeId": "cmisc0ash03e57qddckaf0540",
"moleculeId": "qrc6uo6j237pm2x1l23u28it",
"parentId": "cmisc0asi03e97qddbne15ctm",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160237075A1;0528;1923091\",\"rsmi\":\"C[O:26][C:24]([c:23]1[cH:22][cH:21][c:20](-[c:19]2[c:15]([C:16]([NH2:17])=[O:18])[cH:14][cH:13][c:12]([CH:11]3[CH2:10][CH2:9][N:8]([C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[CH2:31][CH2:30]3)[n:29]2)[cH:28][cH:27]1)=[O:25]>C1CCOC1.O.[Li+].O>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][CH:11]([c:12]2[cH:13][cH:14][c:15]([C:16]([NH2:17])=[O:18])[c:19](-[c:20]3[cH:21][cH:22][c:23]([C:24](=[O:25])[OH:26])[cH:27][cH:28]3)[n:29]2)[CH2:30][CH2:31]1\"}",
"molecule": {
"id": "qrc6uo6j237pm2x1l23u28it",
"inchikey": "DNHYOCCYKUNCLX-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCC(c2ccc(C(N)=O)c(-c3ccc(C(=O)O)cc3)n2)CC1"
},
"children": [
{
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"parentId": "cmisc0asi03ea7qdd0ch77ywj",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160237075A1;0527;1923090\",\"rsmi\":\"[CH3:1][O:2][C:3](=[O:4])[c:5]1[cH:6][cH:7][c:8](-[c:9]2[c:10]([C:11]([NH2:12])=[O:13])[cH:14][cH:15][c:16]([C:17]3=[CH:18][CH2:19][N:20]([C:21](=[O:22])[O:23][C:24]([CH3:25])([CH3:26])[CH3:27])[CH2:28][CH2:29]3)[n:30]2)[cH:31][cH:32]1>CO.[Pd]>[CH3:1][O:2][C:3](=[O:4])[c:5]1[cH:6][cH:7][c:8](-[c:9]2[c:10]([C:11]([NH2:12])=[O:13])[cH:14][cH:15][c:16]([CH:17]3[CH2:18][CH2:19][N:20]([C:21](=[O:22])[O:23][C:24]([CH3:25])([CH3:26])[CH3:27])[CH2:28][CH2:29]3)[n:30]2)[cH:31][cH:32]1\"}",
"molecule": {
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"inchikey": "CNSDMACTYUWUFO-UHFFFAOYSA-N",
"smiles": "COC(=O)c1ccc(-c2nc(C3CCN(C(=O)OC(C)(C)C)CC3)ccc2C(N)=O)cc1"
},
"children": [
{
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"metadata": "{\"ID\":\"US20160237075A1;0526;1923089\",\"rsmi\":\"CC1(C)OB([C:17]2=[CH:18][CH2:19][N:20]([C:21](=[O:22])[O:23][C:24]([CH3:25])([CH3:26])[CH3:27])[CH2:28][CH2:29]2)OC1(C)C.Cl[c:16]1[cH:15][cH:14][c:10]([C:11]([NH2:12])=[O:13])[c:9](-[c:8]2[cH:7][cH:6][c:5]([C:3]([O:2][CH3:1])=[O:4])[cH:32][cH:31]2)[n:30]1>COCCOC.Cl[Pd]Cl.O.O=C(O)O.[Cs+].[Cs+].[Fe+2]>[CH3:1][O:2][C:3](=[O:4])[c:5]1[cH:6][cH:7][c:8](-[c:9]2[c:10]([C:11]([NH2:12])=[O:13])[cH:14][cH:15][c:16]([C:17]3=[CH:18][CH2:19][N:20]([C:21](=[O:22])[O:23][C:24]([CH3:25])([CH3:26])[CH3:27])[CH2:28][CH2:29]3)[n:30]2)[cH:31][cH:32]1\"}",
"molecule": {
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},
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{
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}
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},
{
"id": "cmisc0asi03eb7qddfgpahosd",
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"molecule": {
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"smiles": "Nc1ccccc1"
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]
}
]
}
}