Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CS(=O)(=O)c1ccc(OC2CCCC2)c(C(=O)N2CCN(c3nc(C(F)(F)F)cs3)CC2)c1
InChiKey
AHPXWJUXTNSOFH-UHFFFAOYSA-N
Route Signature
0521a9ee45f87a03d8957b7dc1318d67976df008beabd520b8c65d61090c344a
Synthesis route with 3 steps (convergent)
Route tree structure (JSON format)
{
"route": {
"id": "sa_b9d614f9f88c135fa51b929a",
"signature": "0521a9ee45f87a03d8957b7dc1318d67976df008beabd520b8c65d61090c344a",
"contentHash": "c224cb5a3b82f7200a44e332fe411be4c7648a47795f51374f3109e4a8cdfcfe",
"length": 3,
"isConvergent": true
},
"target": {
"id": "sa_6a1207858b74aba0099b7f05",
"benchmarkSetId": "3895c2909c53593560c5ba610abc7e6df80513dfd8624165c560451735097d36",
"targetId": "n5-03803",
"moleculeId": "sa_85505104588d024b0925c9d9",
"smiles": "CS(=O)(=O)c1ccc(OC2CCCC2)c(C(=O)N2CCN(c3nc(C(F)(F)F)cs3)CC2)c1",
"routeLength": 3,
"isConvergent": true,
"metadata": null,
"molecule": {
"id": "sa_85505104588d024b0925c9d9",
"inchikey": "AHPXWJUXTNSOFH-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)c1ccc(OC2CCCC2)c(C(=O)N2CCN(c3nc(C(F)(F)F)cs3)CC2)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "11071",
"routeId": "sa_b9d614f9f88c135fa51b929a",
"moleculeId": "sa_85505104588d024b0925c9d9",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_85505104588d024b0925c9d9",
"inchikey": "AHPXWJUXTNSOFH-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)c1ccc(OC2CCCC2)c(C(=O)N2CCN(c3nc(C(F)(F)F)cs3)CC2)c1"
},
"smiles": "CS(=O)(=O)c1ccc(OC2CCCC2)c(C(=O)N2CCN(c3nc(C(F)(F)F)cs3)CC2)c1",
"reactionStepId": "sa_e808e395c2d41fd1acb80e94",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20060167009A1;0327;371876\",\"rsmi\":\"O[C:8]([c:7]1[cH:6][c:5]([S:2]([CH3:1])(=[O:3])=[O:4])[cH:33][cH:32][c:25]1[O:26][CH:27]1[CH2:28][CH2:29][CH2:30][CH2:31]1)=[O:9].[NH:10]1[CH2:11][CH2:12][N:13]([c:14]2[n:15][c:16]([C:17]([F:18])([F:19])[F:20])[cH:21][s:22]2)[CH2:23][CH2:24]1>>[CH3:1][S:2](=[O:3])(=[O:4])[c:5]1[cH:6][c:7]([C:8](=[O:9])[N:10]2[CH2:11][CH2:12][N:13]([c:14]3[n:15][c:16]([C:17]([F:18])([F:19])[F:20])[cH:21][s:22]3)[CH2:23][CH2:24]2)[c:25]([O:26][CH:27]2[CH2:28][CH2:29][CH2:30][CH2:31]2)[cH:32][cH:33]1\"},\"mapped_reaction_smiles\":\"O[C:8]([c:7]1[cH:6][c:5]([S:2]([CH3:1])(=[O:3])=[O:4])[cH:33][cH:32][c:25]1[O:26][CH:27]1[CH2:28][CH2:29][CH2:30][CH2:31]1)=[O:9].[NH:10]1[CH2:11][CH2:12][N:13]([c:14]2[n:15][c:16]([C:17]([F:18])([F:19])[F:20])[cH:21][s:22]2)[CH2:23][CH2:24]1>>[CH3:1][S:2](=[O:3])(=[O:4])[c:5]1[cH:6][c:7]([C:8](=[O:9])[N:10]2[CH2:11][CH2:12][N:13]([c:14]3[n:15][c:16]([C:17]([F:18])([F:19])[F:20])[cH:21][s:22]3)[CH2:23][CH2:24]2)[c:25]([O:26][CH:27]2[CH2:28][CH2:29][CH2:30][CH2:31]2)[cH:32][cH:33]1\"}",
"reactionStep": {
"id": "sa_e808e395c2d41fd1acb80e94",
"reactionHash": "0551a3eea1517a45dd6b52b68433b6aab51e19b75f6bdbe30c428ddf350ba719"
},
"children": [
{
"id": "11072",
"routeId": "sa_b9d614f9f88c135fa51b929a",
"moleculeId": "sa_fefbd50ef879f306d9287f4f",
"parentId": "11071",
"isLeaf": false,
"molecule": {
"id": "sa_fefbd50ef879f306d9287f4f",
"inchikey": "KVGSNJXCFNJPAB-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)c1ccc(OC2CCCC2)c(C(=O)O)c1"
},
"smiles": "CS(=O)(=O)c1ccc(OC2CCCC2)c(C(=O)O)c1",
"reactionStepId": "sa_8e42f4a2a1b2ac1baad839fa",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20060167009A1;0116;371772\",\"rsmi\":\"Cl[c:11]1[c:7]([C:8](=[O:9])[OH:10])[cH:6][c:5]([S:2]([CH3:1])(=[O:3])=[O:4])[cH:19][cH:18]1.[OH:12][CH:13]1[CH2:14][CH2:15][CH2:16][CH2:17]1>>[CH3:1][S:2](=[O:3])(=[O:4])[c:5]1[cH:6][c:7]([C:8](=[O:9])[OH:10])[c:11]([O:12][CH:13]2[CH2:14][CH2:15][CH2:16][CH2:17]2)[cH:18][cH:19]1\"},\"mapped_reaction_smiles\":\"Cl[c:11]1[c:7]([C:8](=[O:9])[OH:10])[cH:6][c:5]([S:2]([CH3:1])(=[O:3])=[O:4])[cH:19][cH:18]1.[OH:12][CH:13]1[CH2:14][CH2:15][CH2:16][CH2:17]1>>[CH3:1][S:2](=[O:3])(=[O:4])[c:5]1[cH:6][c:7]([C:8](=[O:9])[OH:10])[c:11]([O:12][CH:13]2[CH2:14][CH2:15][CH2:16][CH2:17]2)[cH:18][cH:19]1\"}",
"reactionStep": {
"id": "sa_8e42f4a2a1b2ac1baad839fa",
"reactionHash": "8ef515a99e40a84d8669837a133a7d1123c178e4e0e55500ef5030539dbbc250"
},
"children": [
{
"id": "11073",
"routeId": "sa_b9d614f9f88c135fa51b929a",
"moleculeId": "sa_28474758b5d622ba1be41de3",
"parentId": "11072",
"isLeaf": false,
"molecule": {
"id": "sa_28474758b5d622ba1be41de3",
"inchikey": "SKWDIXBVQATQSG-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)c1ccc(Cl)c(C(=O)O)c1"
},
"smiles": "CS(=O)(=O)c1ccc(Cl)c(C(=O)O)c1",
"reactionStepId": "sa_3f3789c51617f032ff74b639",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20060167009A1;0108;371768\",\"rsmi\":\"[CH3:1][S:2][c:5]1[cH:6][c:7]([C:8](=[O:9])[OH:10])[c:11]([Cl:12])[cH:13][cH:14]1.OS(O[OH:4])=[O:3]>CO.[K+]>[CH3:1][S:2](=[O:3])(=[O:4])[c:5]1[cH:6][c:7]([C:8](=[O:9])[OH:10])[c:11]([Cl:12])[cH:13][cH:14]1\"},\"mapped_reaction_smiles\":\"[CH3:1][S:2][c:5]1[cH:6][c:7]([C:8](=[O:9])[OH:10])[c:11]([Cl:12])[cH:13][cH:14]1.OS(O[OH:4])=[O:3]>CO.[K+]>[CH3:1][S:2](=[O:3])(=[O:4])[c:5]1[cH:6][c:7]([C:8](=[O:9])[OH:10])[c:11]([Cl:12])[cH:13][cH:14]1\"}",
"reactionStep": {
"id": "sa_3f3789c51617f032ff74b639",
"reactionHash": "24ae65150ed414fc1921fedc6441881aa3ff9a370228f472cc67349e01f27cb6"
},
"children": [
{
"id": "11074",
"routeId": "sa_b9d614f9f88c135fa51b929a",
"moleculeId": "sa_772e3d6f4278e1cff6cf430d",
"parentId": "11073",
"isLeaf": true,
"molecule": {
"id": "sa_772e3d6f4278e1cff6cf430d",
"inchikey": "AYSIGUCDFZQVQT-UHFFFAOYSA-N",
"smiles": "O=S(O)OO"
},
"smiles": "O=S(O)OO",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "11075",
"routeId": "sa_b9d614f9f88c135fa51b929a",
"moleculeId": "sa_c0cd071fbf26c37bf52a61c1",
"parentId": "11073",
"isLeaf": true,
"molecule": {
"id": "sa_c0cd071fbf26c37bf52a61c1",
"inchikey": "HJDZJDJRUVAYTR-UHFFFAOYSA-N",
"smiles": "CSc1ccc(Cl)c(C(=O)O)c1"
},
"smiles": "CSc1ccc(Cl)c(C(=O)O)c1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "11076",
"routeId": "sa_b9d614f9f88c135fa51b929a",
"moleculeId": "sa_118eb0cc8029c48cda9c86d4",
"parentId": "11072",
"isLeaf": true,
"molecule": {
"id": "sa_118eb0cc8029c48cda9c86d4",
"inchikey": "XCIXKGXIYUWCLL-UHFFFAOYSA-N",
"smiles": "OC1CCCC1"
},
"smiles": "OC1CCCC1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "11077",
"routeId": "sa_b9d614f9f88c135fa51b929a",
"moleculeId": "sa_7ea8c9ebaa1f7afb1c2d3aa0",
"parentId": "11071",
"isLeaf": false,
"molecule": {
"id": "sa_7ea8c9ebaa1f7afb1c2d3aa0",
"inchikey": "WKUALTYNBYXZGQ-UHFFFAOYSA-N",
"smiles": "FC(F)(F)c1csc(N2CCNCC2)n1"
},
"smiles": "FC(F)(F)c1csc(N2CCNCC2)n1",
"reactionStepId": "sa_397e89e2fa7c1ad403c9774b",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20060167009A1;0321;371873\",\"rsmi\":\"O=[C:5]([C:2]([F:1])([F:3])[F:4])[CH2:6]Br.[S:7]=[C:8]([N:9]1[CH2:10][CH2:11][NH:12][CH2:13][CH2:14]1)[NH2:15]>CCO.CO.ClCCl>[F:1][C:2]([F:3])([F:4])[c:5]1[cH:6][s:7][c:8]([N:9]2[CH2:10][CH2:11][NH:12][CH2:13][CH2:14]2)[n:15]1\"},\"mapped_reaction_smiles\":\"O=[C:5]([C:2]([F:1])([F:3])[F:4])[CH2:6]Br.[S:7]=[C:8]([N:9]1[CH2:10][CH2:11][NH:12][CH2:13][CH2:14]1)[NH2:15]>CCO.CO.ClCCl>[F:1][C:2]([F:3])([F:4])[c:5]1[cH:6][s:7][c:8]([N:9]2[CH2:10][CH2:11][NH:12][CH2:13][CH2:14]2)[n:15]1\"}",
"reactionStep": {
"id": "sa_397e89e2fa7c1ad403c9774b",
"reactionHash": "3e6fd39bf81beb50cd940ea05c50da7b3557656eeae1d97aa245e14da23bf4ba"
},
"children": [
{
"id": "11078",
"routeId": "sa_b9d614f9f88c135fa51b929a",
"moleculeId": "sa_8e1bffbc5b51490c1b22853d",
"parentId": "11077",
"isLeaf": true,
"molecule": {
"id": "sa_8e1bffbc5b51490c1b22853d",
"inchikey": "ONZQYZKCUHFORE-UHFFFAOYSA-N",
"smiles": "O=C(CBr)C(F)(F)F"
},
"smiles": "O=C(CBr)C(F)(F)F",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "11079",
"routeId": "sa_b9d614f9f88c135fa51b929a",
"moleculeId": "sa_d43949f091b0bb852ceddf7d",
"parentId": "11077",
"isLeaf": true,
"molecule": {
"id": "sa_d43949f091b0bb852ceddf7d",
"inchikey": "PVIJLUXKGBJNNI-UHFFFAOYSA-N",
"smiles": "NC(=S)N1CCNCC1"
},
"smiles": "NC(=S)N1CCNCC1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}