Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=Cc1c[nH]c2cc(Cl)c(-c3ccc(C4(CO)CCC4)cc3)cc12
InChiKey
ZFJIQNSWLDNSCM-UHFFFAOYSA-N
Route Signature
e594a06fa3a5c778a9cf83be5aa2e3982301d17dc411d059e6c1d72fe3cd5301
Synthesis route with 2 steps (convergent)
Route tree structure (JSON format)
{
"route": {
"id": "sa_555d98d379fce8cd8a0fbcd3",
"signature": "e594a06fa3a5c778a9cf83be5aa2e3982301d17dc411d059e6c1d72fe3cd5301",
"contentHash": "201b89ae865ee784bbf098f004ef431c2c75c91749250341408cd13fb25166ea",
"length": 2,
"isConvergent": true
},
"target": {
"id": "sa_e38c4191ca11e49136cd96bc",
"benchmarkSetId": "3895c2909c53593560c5ba610abc7e6df80513dfd8624165c560451735097d36",
"targetId": "n5-07815",
"moleculeId": "sa_75080f3aed3bdf6984bec37a",
"smiles": "O=Cc1c[nH]c2cc(Cl)c(-c3ccc(C4(CO)CCC4)cc3)cc12",
"routeLength": 2,
"isConvergent": true,
"metadata": null,
"molecule": {
"id": "sa_75080f3aed3bdf6984bec37a",
"inchikey": "ZFJIQNSWLDNSCM-UHFFFAOYSA-N",
"smiles": "O=Cc1c[nH]c2cc(Cl)c(-c3ccc(C4(CO)CCC4)cc3)cc12"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "3069",
"routeId": "sa_555d98d379fce8cd8a0fbcd3",
"moleculeId": "sa_75080f3aed3bdf6984bec37a",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_75080f3aed3bdf6984bec37a",
"inchikey": "ZFJIQNSWLDNSCM-UHFFFAOYSA-N",
"smiles": "O=Cc1c[nH]c2cc(Cl)c(-c3ccc(C4(CO)CCC4)cc3)cc12"
},
"smiles": "O=Cc1c[nH]c2cc(Cl)c(-c3ccc(C4(CO)CCC4)cc3)cc12",
"reactionStepId": "sa_6d309dd10dc2d69557c41090",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20150038484A1;1023;1649394\",\"rsmi\":\"Br[c:11]1[cH:12][cH:13][c:14]([C:15]2([CH2:16][OH:17])[CH2:18][CH2:19][CH2:20]2)[cH:21][cH:22]1.CC1(C)COB([c:10]2[c:8]([Cl:9])[cH:7][c:6]3[nH:5][cH:4][cH:3][c:24]3[cH:23]2)OC1.CN(C)[CH:2]=[O:1]>C1COCCO1.Cl[Pd]Cl.O=C(O)O.[Fe+2].[K+].[K+]>[O:1]=[CH:2][c:3]1[cH:4][nH:5][c:6]2[cH:7][c:8]([Cl:9])[c:10](-[c:11]3[cH:12][cH:13][c:14]([C:15]4([CH2:16][OH:17])[CH2:18][CH2:19][CH2:20]4)[cH:21][cH:22]3)[cH:23][c:24]12\"},\"mapped_reaction_smiles\":\"Br[c:11]1[cH:12][cH:13][c:14]([C:15]2([CH2:16][OH:17])[CH2:18][CH2:19][CH2:20]2)[cH:21][cH:22]1.CC1(C)COB([c:10]2[c:8]([Cl:9])[cH:7][c:6]3[nH:5][cH:4][cH:3][c:24]3[cH:23]2)OC1.CN(C)[CH:2]=[O:1]>C1COCCO1.Cl[Pd]Cl.O=C(O)O.[Fe+2].[K+].[K+]>[O:1]=[CH:2][c:3]1[cH:4][nH:5][c:6]2[cH:7][c:8]([Cl:9])[c:10](-[c:11]3[cH:12][cH:13][c:14]([C:15]4([CH2:16][OH:17])[CH2:18][CH2:19][CH2:20]4)[cH:21][cH:22]3)[cH:23][c:24]12\"}",
"reactionStep": {
"id": "sa_6d309dd10dc2d69557c41090",
"reactionHash": "94dc0056b83c40da31b9d33c1538b8dded558a592e4e3102defefb42644f362a"
},
"children": [
{
"id": "3070",
"routeId": "sa_555d98d379fce8cd8a0fbcd3",
"moleculeId": "sa_a081d5be7c82f3b2672f905e",
"parentId": "3069",
"isLeaf": false,
"molecule": {
"id": "sa_a081d5be7c82f3b2672f905e",
"inchikey": "GVGCSICVOXCUAF-UHFFFAOYSA-N",
"smiles": "CC1(C)COB(c2cc3cc[nH]c3cc2Cl)OC1"
},
"smiles": "CC1(C)COB(c2cc3cc[nH]c3cc2Cl)OC1",
"reactionStepId": "sa_bfc12a391bf20e708d93c697",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20150038484A1;1013;1649387\",\"rsmi\":\"Br[c:7]1[c:8]([Cl:9])[cH:10][c:11]2[nH:12][cH:13][cH:14][c:15]2[cH:16]1.CC1(C)COB([B:6]2[O:5][CH2:4][C:2]([CH3:1])([CH3:3])[CH2:18][O:17]2)OC1>CC(=O)O.CS(C)=O.[K+]>[CH3:1][C:2]1([CH3:3])[CH2:4][O:5][B:6]([c:7]2[c:8]([Cl:9])[cH:10][c:11]3[nH:12][cH:13][cH:14][c:15]3[cH:16]2)[O:17][CH2:18]1\"},\"mapped_reaction_smiles\":\"Br[c:7]1[c:8]([Cl:9])[cH:10][c:11]2[nH:12][cH:13][cH:14][c:15]2[cH:16]1.CC1(C)COB([B:6]2[O:5][CH2:4][C:2]([CH3:1])([CH3:3])[CH2:18][O:17]2)OC1>CC(=O)O.CS(C)=O.[K+]>[CH3:1][C:2]1([CH3:3])[CH2:4][O:5][B:6]([c:7]2[c:8]([Cl:9])[cH:10][c:11]3[nH:12][cH:13][cH:14][c:15]3[cH:16]2)[O:17][CH2:18]1\"}",
"reactionStep": {
"id": "sa_bfc12a391bf20e708d93c697",
"reactionHash": "2ad13e4cd2b82819ca1c5a4fbd698a2c1e392e4e5c123f199b6193b1fcd6be99"
},
"children": [
{
"id": "3071",
"routeId": "sa_555d98d379fce8cd8a0fbcd3",
"moleculeId": "sa_1127e753c784ae00c70b637a",
"parentId": "3070",
"isLeaf": true,
"molecule": {
"id": "sa_1127e753c784ae00c70b637a",
"inchikey": "MDNDJMCSXOXBFZ-UHFFFAOYSA-N",
"smiles": "CC1(C)COB(B2OCC(C)(C)CO2)OC1"
},
"smiles": "CC1(C)COB(B2OCC(C)(C)CO2)OC1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "3072",
"routeId": "sa_555d98d379fce8cd8a0fbcd3",
"moleculeId": "sa_fb41824392d522dc6a273179",
"parentId": "3070",
"isLeaf": true,
"molecule": {
"id": "sa_fb41824392d522dc6a273179",
"inchikey": "SMZUROGBNBCCPT-UHFFFAOYSA-N",
"smiles": "Clc1cc2[nH]ccc2cc1Br"
},
"smiles": "Clc1cc2[nH]ccc2cc1Br",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "3073",
"routeId": "sa_555d98d379fce8cd8a0fbcd3",
"moleculeId": "sa_0f2d63343f3a2b832d35301f",
"parentId": "3069",
"isLeaf": false,
"molecule": {
"id": "sa_0f2d63343f3a2b832d35301f",
"inchikey": "QOVXGMUWKJOYQF-UHFFFAOYSA-N",
"smiles": "OCC1(c2ccc(Br)cc2)CCC1"
},
"smiles": "OCC1(c2ccc(Br)cc2)CCC1",
"reactionStepId": "sa_8b567900f76179d1a10eb0b3",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20150038484A1;1022;1649393\",\"rsmi\":\"O[C:2](=[O:1])[C:3]1([c:4]2[cH:5][cH:6][c:7]([Br:8])[cH:9][cH:10]2)[CH2:11][CH2:12][CH2:13]1>C1COCCO1.CCOC(C)=O>[OH:1][CH2:2][C:3]1([c:4]2[cH:5][cH:6][c:7]([Br:8])[cH:9][cH:10]2)[CH2:11][CH2:12][CH2:13]1\"},\"mapped_reaction_smiles\":\"O[C:2](=[O:1])[C:3]1([c:4]2[cH:5][cH:6][c:7]([Br:8])[cH:9][cH:10]2)[CH2:11][CH2:12][CH2:13]1>C1COCCO1.CCOC(C)=O>[OH:1][CH2:2][C:3]1([c:4]2[cH:5][cH:6][c:7]([Br:8])[cH:9][cH:10]2)[CH2:11][CH2:12][CH2:13]1\"}",
"reactionStep": {
"id": "sa_8b567900f76179d1a10eb0b3",
"reactionHash": "3f1ae4112198b6f229fc304a387942547fd34671316d2bf0401998a4a8c57d13"
},
"children": [
{
"id": "3074",
"routeId": "sa_555d98d379fce8cd8a0fbcd3",
"moleculeId": "sa_edd3e2f41f5967873e928eba",
"parentId": "3073",
"isLeaf": true,
"molecule": {
"id": "sa_edd3e2f41f5967873e928eba",
"inchikey": "CZCIJQWZBHQMNS-UHFFFAOYSA-N",
"smiles": "O=C(O)C1(c2ccc(Br)cc2)CCC1"
},
"smiles": "O=C(O)C1(c2ccc(Br)cc2)CCC1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "3075",
"routeId": "sa_555d98d379fce8cd8a0fbcd3",
"moleculeId": "sa_e0b5e93d36242e79e81ef68c",
"parentId": "3069",
"isLeaf": true,
"molecule": {
"id": "sa_e0b5e93d36242e79e81ef68c",
"inchikey": "ZMXDDKWLCZADIW-UHFFFAOYSA-N",
"smiles": "CN(C)C=O"
},
"smiles": "CN(C)C=O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
}