Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCCCN(CCCC)C(=O)Cn1c2c(c3ccc(OC)cc31)C(=O)CCC2
InChiKey
SFBKZLSEPHMUFQ-UHFFFAOYSA-N
Route Signature
62067e7c88d0000b676771d407d3a7306a17cd60ff8956e3c012dedf12c3f5f4
Synthesis route with 5 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_43ade9bad8512363a0e2ee57",
"signature": "62067e7c88d0000b676771d407d3a7306a17cd60ff8956e3c012dedf12c3f5f4",
"contentHash": "a3731013ec236c7cf92224cd80047de5e5d9ffd8606e69c4234d70628828cbd7",
"length": 5,
"isConvergent": false
},
"target": {
"id": "sa_5a545a3a60545e26a0f09233",
"benchmarkSetId": "f925e688d731a0ad4e3aa6a505df094f6d3ca64ce3facc312bc5f64731921b33",
"targetId": "n5-02312",
"moleculeId": "sa_2deb316592d4cd5abe5c08cf",
"smiles": "CCCCN(CCCC)C(=O)Cn1c2c(c3ccc(OC)cc31)C(=O)CCC2",
"routeLength": 5,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_2deb316592d4cd5abe5c08cf",
"inchikey": "SFBKZLSEPHMUFQ-UHFFFAOYSA-N",
"smiles": "CCCCN(CCCC)C(=O)Cn1c2c(c3ccc(OC)cc31)C(=O)CCC2"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "6294",
"routeId": "sa_43ade9bad8512363a0e2ee57",
"moleculeId": "sa_2deb316592d4cd5abe5c08cf",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_2deb316592d4cd5abe5c08cf",
"inchikey": "SFBKZLSEPHMUFQ-UHFFFAOYSA-N",
"smiles": "CCCCN(CCCC)C(=O)Cn1c2c(c3ccc(OC)cc31)C(=O)CCC2"
},
"smiles": "CCCCN(CCCC)C(=O)Cn1c2c(c3ccc(OC)cc31)C(=O)CCC2",
"reactionStepId": "sa_05969ad4a0c060e91589307f",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20080097108A1;0138;566547\",\"rsmi\":\"O[C:10](=[O:11])[CH2:12][n:13]1[c:14]2[cH:15][c:16]([O:17][CH3:18])[cH:19][cH:20][c:21]2[c:22]2[c:23]1[CH2:24][CH2:25][CH2:26][C:27]2=[O:28].[CH3:1][CH2:2][CH2:3][CH2:4][NH:5][CH2:6][CH2:7][CH2:8][CH3:9]>CCN(C(C)C)C(C)C.CN(C)C=O.ClCCCl.On1nnc2ccccc21>[CH3:1][CH2:2][CH2:3][CH2:4][N:5]([CH2:6][CH2:7][CH2:8][CH3:9])[C:10](=[O:11])[CH2:12][n:13]1[c:14]2[cH:15][c:16]([O:17][CH3:18])[cH:19][cH:20][c:21]2[c:22]2[c:23]1[CH2:24][CH2:25][CH2:26][C:27]2=[O:28]\"},\"mapped_reaction_smiles\":\"O[C:10](=[O:11])[CH2:12][n:13]1[c:14]2[cH:15][c:16]([O:17][CH3:18])[cH:19][cH:20][c:21]2[c:22]2[c:23]1[CH2:24][CH2:25][CH2:26][C:27]2=[O:28].[CH3:1][CH2:2][CH2:3][CH2:4][NH:5][CH2:6][CH2:7][CH2:8][CH3:9]>CCN(C(C)C)C(C)C.CN(C)C=O.ClCCCl.On1nnc2ccccc21>[CH3:1][CH2:2][CH2:3][CH2:4][N:5]([CH2:6][CH2:7][CH2:8][CH3:9])[C:10](=[O:11])[CH2:12][n:13]1[c:14]2[cH:15][c:16]([O:17][CH3:18])[cH:19][cH:20][c:21]2[c:22]2[c:23]1[CH2:24][CH2:25][CH2:26][C:27]2=[O:28]\"}",
"reactionStep": {
"id": "sa_05969ad4a0c060e91589307f",
"reactionHash": "4eb0b89106184f0804696709aa7a4a62fa579b20c1adba6b67f63f4dc07b6f22"
},
"children": [
{
"id": "6295",
"routeId": "sa_43ade9bad8512363a0e2ee57",
"moleculeId": "sa_8e9224cf7238fbcebbf74e2a",
"parentId": "6294",
"isLeaf": true,
"molecule": {
"id": "sa_8e9224cf7238fbcebbf74e2a",
"inchikey": "JQVDAXLFBXTEQA-UHFFFAOYSA-N",
"smiles": "CCCCNCCCC"
},
"smiles": "CCCCNCCCC",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "6296",
"routeId": "sa_43ade9bad8512363a0e2ee57",
"moleculeId": "sa_b94170636a719a29bce73bf7",
"parentId": "6294",
"isLeaf": false,
"molecule": {
"id": "sa_b94170636a719a29bce73bf7",
"inchikey": "VWUKBQLHXNKODO-UHFFFAOYSA-N",
"smiles": "COc1ccc2c3c(n(CC(=O)O)c2c1)CCCC3=O"
},
"smiles": "COc1ccc2c3c(n(CC(=O)O)c2c1)CCCC3=O",
"reactionStepId": "sa_21b3a64176315005745e8bb9",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20080097108A1;0137;566546\",\"rsmi\":\"CC[O:13][C:11]([CH2:10][n:9]1[c:7]2[c:6]([cH:5][cH:4][c:3]([O:2][CH3:1])[cH:8]2)[c:15]2[c:14]1[CH2:20][CH2:19][CH2:18][C:16]2=[O:17])=[O:12]>CO.O.[Na+].O>[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]2[c:7]([cH:8]1)[n:9]([CH2:10][C:11](=[O:12])[OH:13])[c:14]1[c:15]2[C:16](=[O:17])[CH2:18][CH2:19][CH2:20]1\"},\"mapped_reaction_smiles\":\"CC[O:13][C:11]([CH2:10][n:9]1[c:7]2[c:6]([cH:5][cH:4][c:3]([O:2][CH3:1])[cH:8]2)[c:15]2[c:14]1[CH2:20][CH2:19][CH2:18][C:16]2=[O:17])=[O:12]>CO.O.[Na+].O>[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]2[c:7]([cH:8]1)[n:9]([CH2:10][C:11](=[O:12])[OH:13])[c:14]1[c:15]2[C:16](=[O:17])[CH2:18][CH2:19][CH2:20]1\"}",
"reactionStep": {
"id": "sa_21b3a64176315005745e8bb9",
"reactionHash": "32a5fd5844a6f04b96caae9c899e806501d388dbfcaee10407ffb446e988ad56"
},
"children": [
{
"id": "6297",
"routeId": "sa_43ade9bad8512363a0e2ee57",
"moleculeId": "sa_10143980630b8ed3ba2ea62c",
"parentId": "6296",
"isLeaf": false,
"molecule": {
"id": "sa_10143980630b8ed3ba2ea62c",
"inchikey": "OAFJJGNAJPRODD-UHFFFAOYSA-N",
"smiles": "CCOC(=O)Cn1c2c(c3ccc(OC)cc31)C(=O)CCC2"
},
"smiles": "CCOC(=O)Cn1c2c(c3ccc(OC)cc31)C(=O)CCC2",
"reactionStepId": "sa_97b857ad073bfa60f165ac55",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20080097108A1;0136;566545\",\"rsmi\":\"Br[CH2:6][C:4]([O:3][CH2:2][CH3:1])=[O:5].[nH:7]1[c:8]2[cH:9][c:10]([O:11][CH3:12])[cH:13][cH:14][c:15]2[c:16]2[c:17]1[CH2:18][CH2:19][CH2:20][C:21]2=[O:22]>CN(C)C=O.O.O=C(O)O.[Cs+].[Cs+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][n:7]1[c:8]2[cH:9][c:10]([O:11][CH3:12])[cH:13][cH:14][c:15]2[c:16]2[c:17]1[CH2:18][CH2:19][CH2:20][C:21]2=[O:22]\"},\"mapped_reaction_smiles\":\"Br[CH2:6][C:4]([O:3][CH2:2][CH3:1])=[O:5].[nH:7]1[c:8]2[cH:9][c:10]([O:11][CH3:12])[cH:13][cH:14][c:15]2[c:16]2[c:17]1[CH2:18][CH2:19][CH2:20][C:21]2=[O:22]>CN(C)C=O.O.O=C(O)O.[Cs+].[Cs+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][n:7]1[c:8]2[cH:9][c:10]([O:11][CH3:12])[cH:13][cH:14][c:15]2[c:16]2[c:17]1[CH2:18][CH2:19][CH2:20][C:21]2=[O:22]\"}",
"reactionStep": {
"id": "sa_97b857ad073bfa60f165ac55",
"reactionHash": "c29ef23b10d44cf58e7058cf9671a04e12c653dc0ac3410d4042e94f4d8df0c1"
},
"children": [
{
"id": "6298",
"routeId": "sa_43ade9bad8512363a0e2ee57",
"moleculeId": "sa_6170bddd2f4a4137325c4a17",
"parentId": "6297",
"isLeaf": true,
"molecule": {
"id": "sa_6170bddd2f4a4137325c4a17",
"inchikey": "PQJJJMRNHATNKG-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CBr"
},
"smiles": "CCOC(=O)CBr",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "6299",
"routeId": "sa_43ade9bad8512363a0e2ee57",
"moleculeId": "sa_db7280cdeb221944159cf1e9",
"parentId": "6297",
"isLeaf": false,
"molecule": {
"id": "sa_db7280cdeb221944159cf1e9",
"inchikey": "SLFIUWOTWFAOJQ-UHFFFAOYSA-N",
"smiles": "COc1ccc2c3c([nH]c2c1)CCCC3=O"
},
"smiles": "COc1ccc2c3c([nH]c2c1)CCCC3=O",
"reactionStepId": "sa_128f18475f91baef8c141fe7",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20080097108A1;0131;566543\",\"rsmi\":\"[CH3:1][O:2][c:3]1[cH:4][cH:5][cH:6][c:7]([NH:9][C:10]2=[CH:11][C:12](=[O:13])[CH2:14][CH2:15][CH2:16]2)[cH:8]1>CC#N.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.O.[Cu+2].[Pd+2]>[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]2[c:7]([cH:8]1)[nH:9][c:10]1[c:11]2[C:12](=[O:13])[CH2:14][CH2:15][CH2:16]1\"},\"mapped_reaction_smiles\":\"[CH3:1][O:2][c:3]1[cH:4][cH:5][cH:6][c:7]([NH:9][C:10]2=[CH:11][C:12](=[O:13])[CH2:14][CH2:15][CH2:16]2)[cH:8]1>CC#N.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.O.[Cu+2].[Pd+2]>[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]2[c:7]([cH:8]1)[nH:9][c:10]1[c:11]2[C:12](=[O:13])[CH2:14][CH2:15][CH2:16]1\"}",
"reactionStep": {
"id": "sa_128f18475f91baef8c141fe7",
"reactionHash": "72462ea4f9b42bc569ba93ce0a58a9f03c75ecc7cca905ad67a926de12a629c0"
},
"children": [
{
"id": "6300",
"routeId": "sa_43ade9bad8512363a0e2ee57",
"moleculeId": "sa_f2ad3de93589a168766f5c9c",
"parentId": "6299",
"isLeaf": false,
"molecule": {
"id": "sa_f2ad3de93589a168766f5c9c",
"inchikey": "YVMLXSGRSJGSRG-UHFFFAOYSA-N",
"smiles": "COc1cccc(NC2=CC(=O)CCC2)c1"
},
"smiles": "COc1cccc(NC2=CC(=O)CCC2)c1",
"reactionStepId": "sa_535fa4beaaf06ba5919d0b98",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20080097108A1;0130;566542\",\"rsmi\":\"O=[C:9]1[CH2:10][C:11](=[O:12])[CH2:13][CH2:14][CH2:15]1.[CH3:1][O:2][c:3]1[cH:4][cH:5][cH:6][c:7]([NH2:8])[cH:16]1>O>[CH3:1][O:2][c:3]1[cH:4][cH:5][cH:6][c:7]([NH:8][C:9]2=[CH:10][C:11](=[O:12])[CH2:13][CH2:14][CH2:15]2)[cH:16]1\"},\"mapped_reaction_smiles\":\"O=[C:9]1[CH2:10][C:11](=[O:12])[CH2:13][CH2:14][CH2:15]1.[CH3:1][O:2][c:3]1[cH:4][cH:5][cH:6][c:7]([NH2:8])[cH:16]1>O>[CH3:1][O:2][c:3]1[cH:4][cH:5][cH:6][c:7]([NH:8][C:9]2=[CH:10][C:11](=[O:12])[CH2:13][CH2:14][CH2:15]2)[cH:16]1\"}",
"reactionStep": {
"id": "sa_535fa4beaaf06ba5919d0b98",
"reactionHash": "55a545d2cc744509d1967456d148c3479fd401f1f2187bd0b00ee1ab1732ad06"
},
"children": [
{
"id": "6301",
"routeId": "sa_43ade9bad8512363a0e2ee57",
"moleculeId": "sa_e86c6f3fbd5e271df26d3af2",
"parentId": "6300",
"isLeaf": true,
"molecule": {
"id": "sa_e86c6f3fbd5e271df26d3af2",
"inchikey": "HJSLFCCWAKVHIW-UHFFFAOYSA-N",
"smiles": "O=C1CCCC(=O)C1"
},
"smiles": "O=C1CCCC(=O)C1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "6302",
"routeId": "sa_43ade9bad8512363a0e2ee57",
"moleculeId": "sa_927434ac946be66cfecccf26",
"parentId": "6300",
"isLeaf": true,
"molecule": {
"id": "sa_927434ac946be66cfecccf26",
"inchikey": "NCBZRJODKRCREW-UHFFFAOYSA-N",
"smiles": "COc1cccc(N)c1"
},
"smiles": "COc1cccc(N)c1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
]
}
]
}
}