Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)(C)OC(=O)N1CCN(c2ccc(S(=O)(=O)C3CC3)c(F)c2F)CC1
InChiKey
YCLQYGZXLOQYSC-UHFFFAOYSA-N
Route Signature
1a6748cda1ef792a0449db5e5e357694b2f7e9ec0744f6f9a6106cf17a814121
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzzxz012o19ddb379ske2",
"signature": "1a6748cda1ef792a0449db5e5e357694b2f7e9ec0744f6f9a6106cf17a814121",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisc0cvi00oqa8ddysphuz0z",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-07296",
"moleculeId": "c55gskgbor03qtagjobr4rqo",
"routeLength": 3,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "c55gskgbor03qtagjobr4rqo",
"inchikey": "YCLQYGZXLOQYSC-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCN(c2ccc(S(=O)(=O)C3CC3)c(F)c2F)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzzy0012p19dd88b1h8vz",
"routeId": "cmisbzzxz012o19ddb379ske2",
"moleculeId": "c55gskgbor03qtagjobr4rqo",
"parentId": null,
"reactionStepId": "qfox95uytjubfl0fce5xmzuu",
"isLeaf": false,
"molecule": {
"id": "c55gskgbor03qtagjobr4rqo",
"inchikey": "YCLQYGZXLOQYSC-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCN(c2ccc(S(=O)(=O)C3CC3)c(F)c2F)CC1"
},
"reactionStep": {
"id": "qfox95uytjubfl0fce5xmzuu",
"reactionHash": "9252bc69d14bf5bd6e74cc951c459af23017cd28666880bcee84f14ebf8833f7",
"template": null,
"metadata": "{\"ID\":\"US20050209241A1;0540;284002\",\"rsmi\":\"F[c:12]1[c:13]([F:14])[c:15]([F:16])[c:17]([S:18](=[O:19])(=[O:20])[CH:21]2[CH2:22][CH2:23]2)[cH:24][cH:25]1.[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][NH:11][CH2:26][CH2:27]1>CC(=O)N(C)C>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][N:11]([c:12]2[c:13]([F:14])[c:15]([F:16])[c:17]([S:18](=[O:19])(=[O:20])[CH:21]3[CH2:22][CH2:23]3)[cH:24][cH:25]2)[CH2:26][CH2:27]1\"}"
},
"children": [
{
"id": "cmisbzzy0012q19dd050d81jt",
"routeId": "cmisbzzxz012o19ddb379ske2",
"moleculeId": "ummxntg5koj1i0dbrx4ncnzo",
"parentId": "cmisbzzy0012p19dd88b1h8vz",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "ummxntg5koj1i0dbrx4ncnzo",
"inchikey": "CWXPZXBSDSIRCS-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCNCC1"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzzy0012r19dd829g0ugd",
"routeId": "cmisbzzxz012o19ddb379ske2",
"moleculeId": "g0alami34rvziu4u08cahqg0",
"parentId": "cmisbzzy0012p19dd88b1h8vz",
"reactionStepId": "ywg5kfb7b1nsj9wzxi6ccquy",
"isLeaf": false,
"molecule": {
"id": "g0alami34rvziu4u08cahqg0",
"inchikey": "GJFDZEATILWPKS-UHFFFAOYSA-N",
"smiles": "O=S(=O)(c1ccc(F)c(F)c1F)C1CC1"
},
"reactionStep": {
"id": "ywg5kfb7b1nsj9wzxi6ccquy",
"reactionHash": "4ce7d0b1aa4a6ab436d92775d91761b3a8f3b8352dbc2285bac5a7d2e34010a4",
"template": null,
"metadata": "{\"ID\":\"US20050209241A1;0539;284001\",\"rsmi\":\"Cl[CH2:14][CH2:15][CH2:13][S:2](=[O:1])(=[O:3])[c:4]1[c:5]([F:6])[c:7]([F:8])[c:9]([F:10])[cH:11][cH:12]1>C1CCOC1.C[Si](C)(C)N[Si](C)(C)C.[K+]>[O:1]=[S:2](=[O:3])([c:4]1[c:5]([F:6])[c:7]([F:8])[c:9]([F:10])[cH:11][cH:12]1)[CH:13]1[CH2:14][CH2:15]1\"}"
},
"children": [
{
"id": "cmisbzzy0012s19dd6wa17epz",
"routeId": "cmisbzzxz012o19ddb379ske2",
"moleculeId": "fv6w3p4pg5ki4ei8ximo608v",
"parentId": "cmisbzzy0012r19dd829g0ugd",
"reactionStepId": "x4xr3rkoldb322ytmvqems7z",
"isLeaf": false,
"molecule": {
"id": "fv6w3p4pg5ki4ei8ximo608v",
"inchikey": "JHUSBMLXCHHOGV-UHFFFAOYSA-N",
"smiles": "O=S(=O)(CCCCl)c1ccc(F)c(F)c1F"
},
"reactionStep": {
"id": "x4xr3rkoldb322ytmvqems7z",
"reactionHash": "f312de1b8aaeafff5a8dc377af741e6f0f818c92ec2c58e03fcb60d07541f2b4",
"template": null,
"metadata": "{\"ID\":\"US20050209241A1;0538;284000\",\"rsmi\":\"Cl[S:2](=[O:1])(=[O:3])[c:8]1[c:9]([F:10])[c:11]([F:12])[c:13]([F:14])[cH:15][cH:16]1.I[CH2:4][CH2:5][CH2:6][Cl:7]>CCN(CC)CC.CN(C)C=O.O=S(O)c1ccc(F)c(F)c1F>[O:1]=[S:2](=[O:3])([CH2:4][CH2:5][CH2:6][Cl:7])[c:8]1[c:9]([F:10])[c:11]([F:12])[c:13]([F:14])[cH:15][cH:16]1\"}"
},
"children": [
{
"id": "cmisbzzy0012t19dd3nghivu2",
"routeId": "cmisbzzxz012o19ddb379ske2",
"moleculeId": "pfyo0ys1ryvogzyv0dn9b0t2",
"parentId": "cmisbzzy0012s19dd6wa17epz",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "pfyo0ys1ryvogzyv0dn9b0t2",
"inchikey": "SFOYQZYQTQDRIY-UHFFFAOYSA-N",
"smiles": "ClCCCI"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzzy1012u19ddhtquj142",
"routeId": "cmisbzzxz012o19ddb379ske2",
"moleculeId": "mr3k7k91hnw6dzgyxps2kjkj",
"parentId": "cmisbzzy0012s19dd6wa17epz",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "mr3k7k91hnw6dzgyxps2kjkj",
"inchikey": "XFTDZYFHXRZLEF-UHFFFAOYSA-N",
"smiles": "O=S(=O)(Cl)c1ccc(F)c(F)c1F"
},
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
}