Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)(C)OC(=O)NC[C@@]1(C)CC[C@@H](Nc2c(C(N)=O)cnn3cc(Br)cc23)C1(C)C
InChiKey
VMQIGKXKCKOIHW-OPAMFIHVSA-N
Route Signature
c0d46df70872f31c753645d1d422395c589c94715fec2387f470bb3e1a72278e
Synthesis route with 5 steps (convergent)
Route tree structure (JSON format)
{
"route": {
"id": "sa_99a02f592b6c66c0ebb1359c",
"signature": "c0d46df70872f31c753645d1d422395c589c94715fec2387f470bb3e1a72278e",
"contentHash": "312f969ed3766d980ffa68b87e1e65aedeb70655446c4855c2d089743e85f9f3",
"length": 5,
"isConvergent": true
},
"target": {
"id": "sa_3a171fb24e9b991f01aefc9f",
"benchmarkSetId": "3895c2909c53593560c5ba610abc7e6df80513dfd8624165c560451735097d36",
"targetId": "n5-00224",
"moleculeId": "sa_af2c1d31148555a603efdaa5",
"smiles": "CC(C)(C)OC(=O)NC[C@@]1(C)CC[C@@H](Nc2c(C(N)=O)cnn3cc(Br)cc23)C1(C)C",
"routeLength": 5,
"isConvergent": true,
"metadata": null,
"molecule": {
"id": "sa_af2c1d31148555a603efdaa5",
"inchikey": "VMQIGKXKCKOIHW-OPAMFIHVSA-N",
"smiles": "CC(C)(C)OC(=O)NC[C@@]1(C)CC[C@@H](Nc2c(C(N)=O)cnn3cc(Br)cc23)C1(C)C"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "9303",
"routeId": "sa_99a02f592b6c66c0ebb1359c",
"moleculeId": "sa_af2c1d31148555a603efdaa5",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_af2c1d31148555a603efdaa5",
"inchikey": "VMQIGKXKCKOIHW-OPAMFIHVSA-N",
"smiles": "CC(C)(C)OC(=O)NC[C@@]1(C)CC[C@@H](Nc2c(C(N)=O)cnn3cc(Br)cc23)C1(C)C"
},
"smiles": "CC(C)(C)OC(=O)NC[C@@]1(C)CC[C@@H](Nc2c(C(N)=O)cnn3cc(Br)cc23)C1(C)C",
"reactionStepId": "sa_8ce7d49cf610fe9eb444abf3",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20140011795A1;0755;1471199\",\"rsmi\":\"Cl[c:16]1[c:17]([C:18]([NH2:19])=[O:20])[cH:21][n:22][n:23]2[cH:24][c:25]([Br:26])[cH:27][c:28]12.[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][CH2:9][C@@:10]1([CH3:11])[CH2:12][CH2:13][C@@H:14]([NH2:15])[C:29]1([CH3:30])[CH3:31]>CCN(C(C)C)C(C)C.CCOC(C)=O.CN(C)C=O>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][CH2:9][C@@:10]1([CH3:11])[CH2:12][CH2:13][C@@H:14]([NH:15][c:16]2[c:17]([C:18]([NH2:19])=[O:20])[cH:21][n:22][n:23]3[cH:24][c:25]([Br:26])[cH:27][c:28]23)[C:29]1([CH3:30])[CH3:31]\"},\"mapped_reaction_smiles\":\"Cl[c:16]1[c:17]([C:18]([NH2:19])=[O:20])[cH:21][n:22][n:23]2[cH:24][c:25]([Br:26])[cH:27][c:28]12.[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][CH2:9][C@@:10]1([CH3:11])[CH2:12][CH2:13][C@@H:14]([NH2:15])[C:29]1([CH3:30])[CH3:31]>CCN(C(C)C)C(C)C.CCOC(C)=O.CN(C)C=O>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][CH2:9][C@@:10]1([CH3:11])[CH2:12][CH2:13][C@@H:14]([NH:15][c:16]2[c:17]([C:18]([NH2:19])=[O:20])[cH:21][n:22][n:23]3[cH:24][c:25]([Br:26])[cH:27][c:28]23)[C:29]1([CH3:30])[CH3:31]\"}",
"reactionStep": {
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"reactionHash": "5f021627d6313eac3959a453d4eedac221d9afec34e402b1e9c64db3a9d743b2"
},
"children": [
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"isLeaf": false,
"molecule": {
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"inchikey": "CPJUWOTXCPVZOC-UHFFFAOYSA-N",
"smiles": "NC(=O)c1cnn2cc(Br)cc2c1Cl"
},
"smiles": "NC(=O)c1cnn2cc(Br)cc2c1Cl",
"reactionStepId": "sa_f32e767851aeb1c7f2a0af1d",
"template": null,
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"molecule": {
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"inchikey": "HWAKDBSHORTLIK-UHFFFAOYSA-N",
"smiles": "N#Cc1cnn2cc(Br)cc2c1Cl"
},
"smiles": "N#Cc1cnn2cc(Br)cc2c1Cl",
"reactionStepId": "sa_b2aa85038bdb5e2545963c38",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20140011795A1;0413;1471123\",\"rsmi\":\"O=P(Cl)(Cl)[Cl:5].O[c:4]1[c:3]([C:2]#[N:1])[cH:13][n:12][n:11]2[c:6]1[cH:7][c:8]([Br:9])[cH:10]2>>[N:1]#[C:2][c:3]1[c:4]([Cl:5])[c:6]2[cH:7][c:8]([Br:9])[cH:10][n:11]2[n:12][cH:13]1\"},\"mapped_reaction_smiles\":\"O=P(Cl)(Cl)[Cl:5].O[c:4]1[c:3]([C:2]#[N:1])[cH:13][n:12][n:11]2[c:6]1[cH:7][c:8]([Br:9])[cH:10]2>>[N:1]#[C:2][c:3]1[c:4]([Cl:5])[c:6]2[cH:7][c:8]([Br:9])[cH:10][n:11]2[n:12][cH:13]1\"}",
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"smiles": "N#Cc1cnn2cc(Br)cc2c1O"
},
"smiles": "N#Cc1cnn2cc(Br)cc2c1O",
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{
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"molecule": {
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"inchikey": "XHXFXVLFKHQFAL-UHFFFAOYSA-N",
"smiles": "O=P(Cl)(Cl)Cl"
},
"smiles": "O=P(Cl)(Cl)Cl",
"reactionStepId": null,
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}
]
},
{
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"parentId": "9304",
"isLeaf": true,
"molecule": {
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"inchikey": "QAOWNCQODCNURD-UHFFFAOYSA-N",
"smiles": "O=S(=O)(O)O"
},
"smiles": "O=S(=O)(O)O",
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{
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"isLeaf": false,
"molecule": {
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"inchikey": "VEAIYIISCUABSE-QMTHXVAHSA-N",
"smiles": "CC(C)(C)OC(=O)NC[C@@]1(C)CC[C@@H](N)C1(C)C"
},
"smiles": "CC(C)(C)OC(=O)NC[C@@]1(C)CC[C@@H](N)C1(C)C",
"reactionStepId": "sa_09ad9529dde776405a65901d",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20140011795A1;0753;1471198\",\"rsmi\":\"O=C(OCc1ccccc1)[NH:15][C@@H:14]1[CH2:13][CH2:12][C@@:10]([CH2:9][NH:8][C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])([CH3:11])[C:16]1([CH3:17])[CH3:18]>CO.Cl>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][CH2:9][C@@:10]1([CH3:11])[CH2:12][CH2:13][C@@H:14]([NH2:15])[C:16]1([CH3:17])[CH3:18]\"},\"mapped_reaction_smiles\":\"O=C(OCc1ccccc1)[NH:15][C@@H:14]1[CH2:13][CH2:12][C@@:10]([CH2:9][NH:8][C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])([CH3:11])[C:16]1([CH3:17])[CH3:18]>CO.Cl>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][CH2:9][C@@:10]1([CH3:11])[CH2:12][CH2:13][C@@H:14]([NH2:15])[C:16]1([CH3:17])[CH3:18]\"}",
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{
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{
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