Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=C(c1ccc(-c2ccc(F)cc2)s1)c1cc(Br)ccc1Cl
InChiKey
XYUCCVUAJNUOSY-UHFFFAOYSA-N
Route Signature
911488e749e60cb916ec5c7041b976f9373f9110249df3a247750f0586201abd
Synthesis route with 2 steps (convergent)
Route tree structure (JSON format)
{
"route": {
"id": "sa_8b90e23dc8e9c314a71b5086",
"signature": "911488e749e60cb916ec5c7041b976f9373f9110249df3a247750f0586201abd",
"contentHash": "ad7f808c50b4404ac850b3d7870f644296187ce46f2265f40ee29c80ffad974d",
"length": 2,
"isConvergent": true
},
"target": {
"id": "sa_4dc98c86005375034131e19c",
"benchmarkSetId": "3895c2909c53593560c5ba610abc7e6df80513dfd8624165c560451735097d36",
"targetId": "n5-04825",
"moleculeId": "sa_5e7772dd2821605be31f5b5d",
"smiles": "O=C(c1ccc(-c2ccc(F)cc2)s1)c1cc(Br)ccc1Cl",
"routeLength": 2,
"isConvergent": true,
"metadata": null,
"molecule": {
"id": "sa_5e7772dd2821605be31f5b5d",
"inchikey": "XYUCCVUAJNUOSY-UHFFFAOYSA-N",
"smiles": "O=C(c1ccc(-c2ccc(F)cc2)s1)c1cc(Br)ccc1Cl"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "2664",
"routeId": "sa_8b90e23dc8e9c314a71b5086",
"moleculeId": "sa_5e7772dd2821605be31f5b5d",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_5e7772dd2821605be31f5b5d",
"inchikey": "XYUCCVUAJNUOSY-UHFFFAOYSA-N",
"smiles": "O=C(c1ccc(-c2ccc(F)cc2)s1)c1cc(Br)ccc1Cl"
},
"smiles": "O=C(c1ccc(-c2ccc(F)cc2)s1)c1cc(Br)ccc1Cl",
"reactionStepId": "sa_d0b220eafb0c9848f37c7441",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20130130997A1;0190;1371110\",\"rsmi\":\"Cl[C:2](=[O:1])[c:15]1[c:16]([Cl:17])[cH:18][cH:19][c:20]([Br:21])[cH:22]1.[cH:3]1[cH:4][cH:5][c:6](-[c:7]2[cH:8][cH:9][c:10]([F:11])[cH:12][cH:13]2)[s:14]1>ClCCl.[Al+3].Cl.Cl.Cl>[O:1]=[C:2]([c:3]1[cH:4][cH:5][c:6](-[c:7]2[cH:8][cH:9][c:10]([F:11])[cH:12][cH:13]2)[s:14]1)[c:15]1[c:16]([Cl:17])[cH:18][cH:19][c:20]([Br:21])[cH:22]1\"},\"mapped_reaction_smiles\":\"Cl[C:2](=[O:1])[c:15]1[c:16]([Cl:17])[cH:18][cH:19][c:20]([Br:21])[cH:22]1.[cH:3]1[cH:4][cH:5][c:6](-[c:7]2[cH:8][cH:9][c:10]([F:11])[cH:12][cH:13]2)[s:14]1>ClCCl.[Al+3].Cl.Cl.Cl>[O:1]=[C:2]([c:3]1[cH:4][cH:5][c:6](-[c:7]2[cH:8][cH:9][c:10]([F:11])[cH:12][cH:13]2)[s:14]1)[c:15]1[c:16]([Cl:17])[cH:18][cH:19][c:20]([Br:21])[cH:22]1\"}",
"reactionStep": {
"id": "sa_d0b220eafb0c9848f37c7441",
"reactionHash": "ac054c356c1cea571bf98a7592854271e9bf6b3573240484b978b0f5ed89128f"
},
"children": [
{
"id": "2665",
"routeId": "sa_8b90e23dc8e9c314a71b5086",
"moleculeId": "sa_4dc14ff33870b3603f9af0d5",
"parentId": "2664",
"isLeaf": false,
"molecule": {
"id": "sa_4dc14ff33870b3603f9af0d5",
"inchikey": "PURJRGMZIKXDMW-UHFFFAOYSA-N",
"smiles": "Fc1ccc(-c2cccs2)cc1"
},
"smiles": "Fc1ccc(-c2cccs2)cc1",
"reactionStepId": "sa_b48148af5f63308710dc5953",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20130130997A1;0189;1371109\",\"rsmi\":\"I[c:6]1[cH:7][cH:8][cH:9][s:10]1.OB(O)[c:5]1[cH:4][cH:3][c:2]([F:1])[cH:12][cH:11]1>O=C(O)O.[K+].[K+]>[F:1][c:2]1[cH:3][cH:4][c:5](-[c:6]2[cH:7][cH:8][cH:9][s:10]2)[cH:11][cH:12]1\"},\"mapped_reaction_smiles\":\"I[c:6]1[cH:7][cH:8][cH:9][s:10]1.OB(O)[c:5]1[cH:4][cH:3][c:2]([F:1])[cH:12][cH:11]1>O=C(O)O.[K+].[K+]>[F:1][c:2]1[cH:3][cH:4][c:5](-[c:6]2[cH:7][cH:8][cH:9][s:10]2)[cH:11][cH:12]1\"}",
"reactionStep": {
"id": "sa_b48148af5f63308710dc5953",
"reactionHash": "80b171d80205fd5c2a95324277309b5a072cfba529d191f94f6f5950420f2578"
},
"children": [
{
"id": "2666",
"routeId": "sa_8b90e23dc8e9c314a71b5086",
"moleculeId": "sa_973ab17588f80aae8a908d2f",
"parentId": "2665",
"isLeaf": true,
"molecule": {
"id": "sa_973ab17588f80aae8a908d2f",
"inchikey": "LBUNNMJLXWQQBY-UHFFFAOYSA-N",
"smiles": "OB(O)c1ccc(F)cc1"
},
"smiles": "OB(O)c1ccc(F)cc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "2667",
"routeId": "sa_8b90e23dc8e9c314a71b5086",
"moleculeId": "sa_0b4010cc793d21b39fbc0af1",
"parentId": "2665",
"isLeaf": true,
"molecule": {
"id": "sa_0b4010cc793d21b39fbc0af1",
"inchikey": "ROIMNSWDOJCBFR-UHFFFAOYSA-N",
"smiles": "Ic1cccs1"
},
"smiles": "Ic1cccs1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "2668",
"routeId": "sa_8b90e23dc8e9c314a71b5086",
"moleculeId": "sa_efbfa7dc2dc8431eb3b45964",
"parentId": "2664",
"isLeaf": false,
"molecule": {
"id": "sa_efbfa7dc2dc8431eb3b45964",
"inchikey": "TZIQQJRRMJWMDI-UHFFFAOYSA-N",
"smiles": "O=C(Cl)c1cc(Br)ccc1Cl"
},
"smiles": "O=C(Cl)c1cc(Br)ccc1Cl",
"reactionStepId": "sa_4442018268c05481d7feaefd",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20130130997A1;0225;1371119\",\"rsmi\":\"O=S(Cl)[Cl:3].O[C:2](=[O:1])[c:4]1[c:5]([Cl:6])[cH:7][cH:8][c:9]([Br:10])[cH:11]1>CN(C)C=O.Cc1ccccc1>[O:1]=[C:2]([Cl:3])[c:4]1[c:5]([Cl:6])[cH:7][cH:8][c:9]([Br:10])[cH:11]1\"},\"mapped_reaction_smiles\":\"O=S(Cl)[Cl:3].O[C:2](=[O:1])[c:4]1[c:5]([Cl:6])[cH:7][cH:8][c:9]([Br:10])[cH:11]1>CN(C)C=O.Cc1ccccc1>[O:1]=[C:2]([Cl:3])[c:4]1[c:5]([Cl:6])[cH:7][cH:8][c:9]([Br:10])[cH:11]1\"}",
"reactionStep": {
"id": "sa_4442018268c05481d7feaefd",
"reactionHash": "efdf73c541a5cc4f3f914e2e736f8621bc32b46984e9db665550602a3a2c3e53"
},
"children": [
{
"id": "2669",
"routeId": "sa_8b90e23dc8e9c314a71b5086",
"moleculeId": "sa_2396440889cb56b725a52126",
"parentId": "2668",
"isLeaf": true,
"molecule": {
"id": "sa_2396440889cb56b725a52126",
"inchikey": "FGERXQWKKIVFQG-UHFFFAOYSA-N",
"smiles": "O=C(O)c1cc(Br)ccc1Cl"
},
"smiles": "O=C(O)c1cc(Br)ccc1Cl",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "2670",
"routeId": "sa_8b90e23dc8e9c314a71b5086",
"moleculeId": "sa_cd67ce42f230ef1a4063353c",
"parentId": "2668",
"isLeaf": true,
"molecule": {
"id": "sa_cd67ce42f230ef1a4063353c",
"inchikey": "FYSNRJHAOHDILO-UHFFFAOYSA-N",
"smiles": "O=S(Cl)Cl"
},
"smiles": "O=S(Cl)Cl",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}