Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1cc(C)n2nc(SCCOc3ccncc3)nc2n1
InChiKey
NFOMPLYPKVYRQT-UHFFFAOYSA-N
Route Signature
876f9fe34f1a5c3515f61296035295aca4651859c4e1e3746d636a65f7f405ee
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzzxf010j19dddke600ft",
"signature": "876f9fe34f1a5c3515f61296035295aca4651859c4e1e3746d636a65f7f405ee",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisbzzxf010i19dddv4c6uyk",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-09252",
"moleculeId": "nhggc6su88y8nhac7skerz9d",
"routeLength": 3,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "nhggc6su88y8nhac7skerz9d",
"inchikey": "NFOMPLYPKVYRQT-UHFFFAOYSA-N",
"smiles": "Cc1cc(C)n2nc(SCCOc3ccncc3)nc2n1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzzxf010k19ddjelvzzr5",
"routeId": "cmisbzzxf010j19dddke600ft",
"moleculeId": "nhggc6su88y8nhac7skerz9d",
"parentId": null,
"reactionStepId": "g0alewb9j46pc50ns56j3vp3",
"isLeaf": false,
"molecule": {
"id": "nhggc6su88y8nhac7skerz9d",
"inchikey": "NFOMPLYPKVYRQT-UHFFFAOYSA-N",
"smiles": "Cc1cc(C)n2nc(SCCOc3ccncc3)nc2n1"
},
"reactionStep": {
"id": "g0alewb9j46pc50ns56j3vp3",
"reactionHash": "ea367bbb03ed64f035bc6e3535be8792cea34971d9285ea9880da74ddc4b52f3",
"template": null,
"metadata": "{\"ID\":\"US20140142122A1;0625;1527793\",\"rsmi\":\"O[c:14]1[cH:15][cH:16][n:17][cH:18][cH:19]1.[CH3:1][c:2]1[cH:3][c:4]([CH3:5])[n:6][c:7]2[n:8][c:9]([S:10][CH2:11][CH2:12][OH:13])[n:20][n:21]12>C1CCOC1.CC(C)OC(=O)N=NC(=O)OC(C)C.O.c1ccc(P(c2ccccc2)c2ccccc2)cc1>[CH3:1][c:2]1[cH:3][c:4]([CH3:5])[n:6][c:7]2[n:8][c:9]([S:10][CH2:11][CH2:12][O:13][c:14]3[cH:15][cH:16][n:17][cH:18][cH:19]3)[n:20][n:21]12\"}"
},
"children": [
{
"id": "cmisbzzxg010l19dd41huq2yx",
"routeId": "cmisbzzxf010j19dddke600ft",
"moleculeId": "mloqd27t7zzo5mthvlo84g6l",
"parentId": "cmisbzzxf010k19ddjelvzzr5",
"reactionStepId": "qemr7cljg0ur5f79djstety6",
"isLeaf": false,
"molecule": {
"id": "mloqd27t7zzo5mthvlo84g6l",
"inchikey": "BVPAWMSELFEDQO-UHFFFAOYSA-N",
"smiles": "Cc1cc(C)n2nc(SCCO)nc2n1"
},
"reactionStep": {
"id": "qemr7cljg0ur5f79djstety6",
"reactionHash": "162fe355fc66432e19662f3bc5c88981f5f24f04ea1bc790d5969fc45cd80df7",
"template": null,
"metadata": "{\"ID\":\"US20140142122A1;0623;1527792\",\"rsmi\":\"Br[CH2:11][CH2:12][OH:13].[CH3:1][c:2]1[cH:3][c:4]([CH3:5])[n:6][c:7]2[n:8][c:9]([SH:10])[n:14][n:15]12>>[CH3:1][c:2]1[cH:3][c:4]([CH3:5])[n:6][c:7]2[n:8][c:9]([S:10][CH2:11][CH2:12][OH:13])[n:14][n:15]12\"}"
},
"children": [
{
"id": "cmisbzzxg010n19ddo7lt18ny",
"routeId": "cmisbzzxf010j19dddke600ft",
"moleculeId": "geztpjibhwxyxk7m0o00xqtj",
"parentId": "cmisbzzxg010l19dd41huq2yx",
"reactionStepId": "hdy4x0yrhbvrdojtsmspja8i",
"isLeaf": false,
"molecule": {
"id": "geztpjibhwxyxk7m0o00xqtj",
"inchikey": "PZXUJTDXOFHNKC-UHFFFAOYSA-N",
"smiles": "Cc1cc(C)n2nc(S)nc2n1"
},
"reactionStep": {
"id": "hdy4x0yrhbvrdojtsmspja8i",
"reactionHash": "1fbab3ef635dfeb6582ef02db29631e33db7f3b2ba435d53975d485d8b800416",
"template": null,
"metadata": "{\"ID\":\"US20140142122A1;0552;1527749\",\"rsmi\":\"O=[C:2]([CH3:1])[CH2:3][C:4](=O)[CH3:5].[NH2:6][c:7]1[n:8][c:9]([SH:10])[nH:11][n:12]1>C1CCNCC1.CC(=O)O>[CH3:1][c:2]1[cH:3][c:4]([CH3:5])[n:6][c:7]2[n:8][c:9]([SH:10])[n:11][n:12]12\"}"
},
"children": [
{
"id": "cmisbzzxg010p19ddbqcj6by7",
"routeId": "cmisbzzxf010j19dddke600ft",
"moleculeId": "kk8vwxnacjghhjdinm91xglu",
"parentId": "cmisbzzxg010n19ddo7lt18ny",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "kk8vwxnacjghhjdinm91xglu",
"inchikey": "YRKCREAYFQTBPV-UHFFFAOYSA-N",
"smiles": "CC(=O)CC(C)=O"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzzxg010q19ddatgkmiqa",
"routeId": "cmisbzzxf010j19dddke600ft",
"moleculeId": "hc2jvb8zyu2ch24cj8ojegft",
"parentId": "cmisbzzxg010n19ddo7lt18ny",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "hc2jvb8zyu2ch24cj8ojegft",
"inchikey": "WZUUZPAYWFIBDF-UHFFFAOYSA-N",
"smiles": "Nc1n[nH]c(S)n1"
},
"reactionStep": null,
"children": []
}
]
},
{
"id": "cmisbzzxg010o19ddmchp7j3k",
"routeId": "cmisbzzxf010j19dddke600ft",
"moleculeId": "dqhoaydu611ry0cm3yd2xs7o",
"parentId": "cmisbzzxg010l19dd41huq2yx",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "dqhoaydu611ry0cm3yd2xs7o",
"inchikey": "LDLCZOVUSADOIV-UHFFFAOYSA-N",
"smiles": "OCCBr"
},
"reactionStep": null,
"children": []
}
]
},
{
"id": "cmisbzzxg010m19ddba6polnv",
"routeId": "cmisbzzxf010j19dddke600ft",
"moleculeId": "oquihd4fz13u0gov0div46tm",
"parentId": "cmisbzzxf010k19ddjelvzzr5",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "oquihd4fz13u0gov0div46tm",
"inchikey": "GCNTZFIIOFTKIY-UHFFFAOYSA-N",
"smiles": "O=c1cc[nH]cc1"
},
"reactionStep": null,
"children": []
}
]
}
}