Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1ccc(Cl)cc1S(=O)(=O)Oc1cc(C)cc(OCCCON2C(=O)c3ccccc3C2=O)c1
InChiKey
UEXWQHPQODDZQG-UHFFFAOYSA-N
Route Signature
20b5fbb6603d87a0c3a9bf49e185ea55c4834bcc322588cae3228b60634c3cd8
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_912124607dadc52d8e74d33d",
"signature": "20b5fbb6603d87a0c3a9bf49e185ea55c4834bcc322588cae3228b60634c3cd8",
"contentHash": "ab3340d7ad59016257e57542423a8439d63bcb8aa67d355592567fda96c3509e",
"length": 3,
"isConvergent": false
},
"target": {
"id": "sa_3c79c668c8600f7137400a9e",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-08963",
"moleculeId": "sa_2a8ed982b2752f4881d8e952",
"smiles": "COc1ccc(Cl)cc1S(=O)(=O)Oc1cc(C)cc(OCCCON2C(=O)c3ccccc3C2=O)c1",
"routeLength": 3,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_2a8ed982b2752f4881d8e952",
"inchikey": "UEXWQHPQODDZQG-UHFFFAOYSA-N",
"smiles": "COc1ccc(Cl)cc1S(=O)(=O)Oc1cc(C)cc(OCCCON2C(=O)c3ccccc3C2=O)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "16505",
"routeId": "sa_912124607dadc52d8e74d33d",
"moleculeId": "sa_2a8ed982b2752f4881d8e952",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_2a8ed982b2752f4881d8e952",
"inchikey": "UEXWQHPQODDZQG-UHFFFAOYSA-N",
"smiles": "COc1ccc(Cl)cc1S(=O)(=O)Oc1cc(C)cc(OCCCON2C(=O)c3ccccc3C2=O)c1"
},
"smiles": "COc1ccc(Cl)cc1S(=O)(=O)Oc1cc(C)cc(OCCCON2C(=O)c3ccccc3C2=O)c1",
"reactionStepId": "sa_6b3e42ed80946ee98e73fc13",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US06235778B1;;511877\",\"rsmi\":\"O[CH2:18][CH2:17][CH2:16][O:15][c:14]1[cH:13][c:11]([CH3:12])[cH:10][c:9]([O:8][S:5]([c:4]2[c:3]([O:2][CH3:1])[cH:36][cH:35][c:33]([Cl:34])[cH:32]2)(=[O:6])=[O:7])[cH:31]1.[OH:19][N:20]1[C:21](=[O:22])[c:23]2[cH:24][cH:25][cH:26][cH:27][c:28]2[C:29]1=[O:30]>C1CCOC1.CCOC(=O)N=NC(=O)OCC.c1ccc(P(c2ccccc2)c2ccccc2)cc1>[CH3:1][O:2][c:3]1[c:4]([S:5](=[O:6])(=[O:7])[O:8][c:9]2[cH:10][c:11]([CH3:12])[cH:13][c:14]([O:15][CH2:16][CH2:17][CH2:18][O:19][N:20]3[C:21](=[O:22])[c:23]4[cH:24][cH:25][cH:26][cH:27][c:28]4[C:29]3=[O:30])[cH:31]2)[cH:32][c:33]([Cl:34])[cH:35][cH:36]1\"},\"mapped_reaction_smiles\":\"O[CH2:18][CH2:17][CH2:16][O:15][c:14]1[cH:13][c:11]([CH3:12])[cH:10][c:9]([O:8][S:5]([c:4]2[c:3]([O:2][CH3:1])[cH:36][cH:35][c:33]([Cl:34])[cH:32]2)(=[O:6])=[O:7])[cH:31]1.[OH:19][N:20]1[C:21](=[O:22])[c:23]2[cH:24][cH:25][cH:26][cH:27][c:28]2[C:29]1=[O:30]>C1CCOC1.CCOC(=O)N=NC(=O)OCC.c1ccc(P(c2ccccc2)c2ccccc2)cc1>[CH3:1][O:2][c:3]1[c:4]([S:5](=[O:6])(=[O:7])[O:8][c:9]2[cH:10][c:11]([CH3:12])[cH:13][c:14]([O:15][CH2:16][CH2:17][CH2:18][O:19][N:20]3[C:21](=[O:22])[c:23]4[cH:24][cH:25][cH:26][cH:27][c:28]4[C:29]3=[O:30])[cH:31]2)[cH:32][c:33]([Cl:34])[cH:35][cH:36]1\"}",
"reactionStep": {
"id": "sa_6b3e42ed80946ee98e73fc13",
"reactionHash": "203e26859f2ac35447595f9537e0c4a0741548fe96c8ace20c4caa6740f4501b"
},
"children": [
{
"id": "16506",
"routeId": "sa_912124607dadc52d8e74d33d",
"moleculeId": "sa_4dd6a5681768514877004f98",
"parentId": "16505",
"isLeaf": true,
"molecule": {
"id": "sa_4dd6a5681768514877004f98",
"inchikey": "CFMZSMGAMPBRBE-UHFFFAOYSA-N",
"smiles": "O=C1c2ccccc2C(=O)N1O"
},
"smiles": "O=C1c2ccccc2C(=O)N1O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "16507",
"routeId": "sa_912124607dadc52d8e74d33d",
"moleculeId": "sa_bbf1228527c0c24e8978eb1d",
"parentId": "16505",
"isLeaf": false,
"molecule": {
"id": "sa_bbf1228527c0c24e8978eb1d",
"inchikey": "OGSFTVYKYGBKOM-UHFFFAOYSA-N",
"smiles": "COc1ccc(Cl)cc1S(=O)(=O)Oc1cc(C)cc(OCCCO)c1"
},
"smiles": "COc1ccc(Cl)cc1S(=O)(=O)Oc1cc(C)cc(OCCCO)c1",
"reactionStepId": "sa_fd83836b57496278574e666b",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US06235778B1;;511876\",\"rsmi\":\"O[CH2:16][CH2:17][CH2:18][OH:19].[CH3:1][O:2][c:3]1[c:4]([S:5](=[O:6])(=[O:7])[O:8][c:9]2[cH:10][c:11]([CH3:12])[cH:13][c:14]([OH:15])[cH:20]2)[cH:21][c:22]([Cl:23])[cH:24][cH:25]1>C1CCOC1.CCCCP(CCCC)CCCC.CCOCC.ClCCl.O=C(N=NC(=O)N1CCCCC1)N1CCCCC1>[CH3:1][O:2][c:3]1[c:4]([S:5](=[O:6])(=[O:7])[O:8][c:9]2[cH:10][c:11]([CH3:12])[cH:13][c:14]([O:15][CH2:16][CH2:17][CH2:18][OH:19])[cH:20]2)[cH:21][c:22]([Cl:23])[cH:24][cH:25]1\"},\"mapped_reaction_smiles\":\"O[CH2:16][CH2:17][CH2:18][OH:19].[CH3:1][O:2][c:3]1[c:4]([S:5](=[O:6])(=[O:7])[O:8][c:9]2[cH:10][c:11]([CH3:12])[cH:13][c:14]([OH:15])[cH:20]2)[cH:21][c:22]([Cl:23])[cH:24][cH:25]1>C1CCOC1.CCCCP(CCCC)CCCC.CCOCC.ClCCl.O=C(N=NC(=O)N1CCCCC1)N1CCCCC1>[CH3:1][O:2][c:3]1[c:4]([S:5](=[O:6])(=[O:7])[O:8][c:9]2[cH:10][c:11]([CH3:12])[cH:13][c:14]([O:15][CH2:16][CH2:17][CH2:18][OH:19])[cH:20]2)[cH:21][c:22]([Cl:23])[cH:24][cH:25]1\"}",
"reactionStep": {
"id": "sa_fd83836b57496278574e666b",
"reactionHash": "8c7f7d574218d83b9cc614572a1d4849b1471c3c6a135703475cd79ce1eb8403"
},
"children": [
{
"id": "16508",
"routeId": "sa_912124607dadc52d8e74d33d",
"moleculeId": "sa_507caf95f64334c25f09e88a",
"parentId": "16507",
"isLeaf": false,
"molecule": {
"id": "sa_507caf95f64334c25f09e88a",
"inchikey": "ABURZMNVRVIFEQ-UHFFFAOYSA-N",
"smiles": "COc1ccc(Cl)cc1S(=O)(=O)Oc1cc(C)cc(O)c1"
},
"smiles": "COc1ccc(Cl)cc1S(=O)(=O)Oc1cc(C)cc(O)c1",
"reactionStepId": "sa_5a3175d3b1404c672a727d42",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US06235778B1;;511870\",\"rsmi\":\"Cl[S:5]([c:4]1[c:3]([O:2][CH3:1])[cH:21][cH:20][c:18]([Cl:19])[cH:17]1)(=[O:6])=[O:7].[OH:8][c:9]1[cH:10][c:11]([CH3:12])[cH:13][c:14]([OH:15])[cH:16]1>C1CCOC1.CCCCOCCCC.O.O=C(O)O.[Na+]>[CH3:1][O:2][c:3]1[c:4]([S:5](=[O:6])(=[O:7])[O:8][c:9]2[cH:10][c:11]([CH3:12])[cH:13][c:14]([OH:15])[cH:16]2)[cH:17][c:18]([Cl:19])[cH:20][cH:21]1\"},\"mapped_reaction_smiles\":\"Cl[S:5]([c:4]1[c:3]([O:2][CH3:1])[cH:21][cH:20][c:18]([Cl:19])[cH:17]1)(=[O:6])=[O:7].[OH:8][c:9]1[cH:10][c:11]([CH3:12])[cH:13][c:14]([OH:15])[cH:16]1>C1CCOC1.CCCCOCCCC.O.O=C(O)O.[Na+]>[CH3:1][O:2][c:3]1[c:4]([S:5](=[O:6])(=[O:7])[O:8][c:9]2[cH:10][c:11]([CH3:12])[cH:13][c:14]([OH:15])[cH:16]2)[cH:17][c:18]([Cl:19])[cH:20][cH:21]1\"}",
"reactionStep": {
"id": "sa_5a3175d3b1404c672a727d42",
"reactionHash": "0b2a54590072c6bac5a15cb5684d14315ad03bbbfe5fccf38dd991591899791d"
},
"children": [
{
"id": "16509",
"routeId": "sa_912124607dadc52d8e74d33d",
"moleculeId": "sa_611a69c94fec3687785e60c4",
"parentId": "16508",
"isLeaf": true,
"molecule": {
"id": "sa_611a69c94fec3687785e60c4",
"inchikey": "FCJGLIMDVOTBLO-UHFFFAOYSA-N",
"smiles": "COc1ccc(Cl)cc1S(=O)(=O)Cl"
},
"smiles": "COc1ccc(Cl)cc1S(=O)(=O)Cl",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "16510",
"routeId": "sa_912124607dadc52d8e74d33d",
"moleculeId": "sa_5353bd5ab405813ec93d1631",
"parentId": "16508",
"isLeaf": true,
"molecule": {
"id": "sa_5353bd5ab405813ec93d1631",
"inchikey": "OIPPWFOQEKKFEE-UHFFFAOYSA-N",
"smiles": "Cc1cc(O)cc(O)c1"
},
"smiles": "Cc1cc(O)cc(O)c1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "16511",
"routeId": "sa_912124607dadc52d8e74d33d",
"moleculeId": "sa_ec3027e2a90b5027a85d1459",
"parentId": "16507",
"isLeaf": true,
"molecule": {
"id": "sa_ec3027e2a90b5027a85d1459",
"inchikey": "YPFDHNVEDLHUCE-UHFFFAOYSA-N",
"smiles": "OCCCO"
},
"smiles": "OCCCO",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}