Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1cc(C=C2CCC(N)CC2)cc(Oc2ccc(C(F)(F)F)cn2)c1
InChiKey
YBBPKAADFHMASI-UHFFFAOYSA-N
Route Content Hash
751809fd280fc8adb29280b609fe8b49c1e12e10401255bac81ad940703d2a88
Route Signature
177e4efcf1e9f033f088a66e332a09941e90b49dbb00ec7f6a7cea74e98eae20
Synthesis route with 6 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc00qj048j19ddp7q3qz7h",
"signature": "177e4efcf1e9f033f088a66e332a09941e90b49dbb00ec7f6a7cea74e98eae20",
"contentHash": "751809fd280fc8adb29280b609fe8b49c1e12e10401255bac81ad940703d2a88",
"length": 6,
"isConvergent": false
},
"target": {
"id": "cmisc0au503kl7qddyff6gue4",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-00160",
"moleculeId": "xhwkh0yztxhwbjbusag0248g",
"routeLength": 6,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "xhwkh0yztxhwbjbusag0248g",
"inchikey": "YBBPKAADFHMASI-UHFFFAOYSA-N",
"smiles": "Cc1cc(C=C2CCC(N)CC2)cc(Oc2ccc(C(F)(F)F)cn2)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc00qk048k19dd5c2zu0mj",
"routeId": "cmisc00qj048j19ddp7q3qz7h",
"moleculeId": "xhwkh0yztxhwbjbusag0248g",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150065464A1;0243;1658816\",\"rsmi\":\"O=[C:22]1[CH2:21][CH2:20][C:19](=[CH:18][c:17]2[cH:16][c:4]([O:5][c:6]3[n:7][cH:8][c:9]([C:10]([F:11])([F:12])[F:13])[cH:14][cH:15]3)[cH:3][c:2]([CH3:1])[cH:26]2)[CH2:25][CH2:24]1.[NH3:23]>CC(C)O.CC(C)O.CC(C)O.CC(C)O.CCO.B.[Na+].[Ti+4]>[CH3:1][c:2]1[cH:3][c:4]([O:5][c:6]2[n:7][cH:8][c:9]([C:10]([F:11])([F:12])[F:13])[cH:14][cH:15]2)[cH:16][c:17]([CH:18]=[C:19]2[CH2:20][CH2:21][CH:22]([NH2:23])[CH2:24][CH2:25]2)[cH:26]1\"}",
"molecule": {
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"inchikey": "YBBPKAADFHMASI-UHFFFAOYSA-N",
"smiles": "Cc1cc(C=C2CCC(N)CC2)cc(Oc2ccc(C(F)(F)F)cn2)c1"
},
"children": [
{
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150065464A1;0241;1658815\",\"rsmi\":\"C1C[O:23][C:22]2(O1)[CH2:21][CH2:20][C:19](=[CH:18][c:17]1[cH:16][c:4]([O:5][c:6]3[n:7][cH:8][c:9]([C:10]([F:11])([F:12])[F:13])[cH:14][cH:15]3)[cH:3][c:2]([CH3:1])[cH:26]1)[CH2:25][CH2:24]2>CC(C)=O.Cl>[CH3:1][c:2]1[cH:3][c:4]([O:5][c:6]2[n:7][cH:8][c:9]([C:10]([F:11])([F:12])[F:13])[cH:14][cH:15]2)[cH:16][c:17]([CH:18]=[C:19]2[CH2:20][CH2:21][C:22](=[O:23])[CH2:24][CH2:25]2)[cH:26]1\"}",
"molecule": {
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"inchikey": "IDRDYVXTULBCQA-UHFFFAOYSA-N",
"smiles": "Cc1cc(C=C2CCC(=O)CC2)cc(Oc2ccc(C(F)(F)F)cn2)c1"
},
"children": [
{
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"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150065464A1;0239;1658814\",\"rsmi\":\"CCOP(=O)(OCC)[CH2:18][c:17]1[cH:16][c:4]([O:5][c:6]2[n:7][cH:8][c:9]([C:10]([F:11])([F:12])[F:13])[cH:14][cH:15]2)[cH:3][c:2]([CH3:1])[cH:29]1.O=[C:19]1[CH2:20][CH2:21][C:22]2([CH2:23][CH2:24]1)[O:25][CH2:26][CH2:27][O:28]2>C1CCOC1.[HH].[Na+]>[CH3:1][c:2]1[cH:3][c:4]([O:5][c:6]2[n:7][cH:8][c:9]([C:10]([F:11])([F:12])[F:13])[cH:14][cH:15]2)[cH:16][c:17]([CH:18]=[C:19]2[CH2:20][CH2:21][C:22]3([CH2:23][CH2:24]2)[O:25][CH2:26][CH2:27][O:28]3)[cH:29]1\"}",
"molecule": {
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"inchikey": "OAZZXWOUIOQPMY-UHFFFAOYSA-N",
"smiles": "Cc1cc(C=C2CCC3(CC2)OCCO3)cc(Oc2ccc(C(F)(F)F)cn2)c1"
},
"children": [
{
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"metadata": "{\"ID\":\"US20150065464A1;0237;1658813\",\"rsmi\":\"CC[O:5][P:4]([O:3][CH2:2][CH3:1])[O:25][CH2:26][CH3:27].Cl[CH2:6][c:7]1[cH:8][c:9]([CH3:10])[cH:11][c:12]([O:13][c:14]2[n:15][cH:16][c:17]([C:18]([F:19])([F:20])[F:21])[cH:22][cH:23]2)[cH:24]1>>[CH3:1][CH2:2][O:3][P:4](=[O:5])([CH2:6][c:7]1[cH:8][c:9]([CH3:10])[cH:11][c:12]([O:13][c:14]2[n:15][cH:16][c:17]([C:18]([F:19])([F:20])[F:21])[cH:22][cH:23]2)[cH:24]1)[O:25][CH2:26][CH3:27]\"}",
"molecule": {
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"inchikey": "UEIJIPGIOKZRGT-UHFFFAOYSA-N",
"smiles": "CCOP(=O)(Cc1cc(C)cc(Oc2ccc(C(F)(F)F)cn2)c1)OCC"
},
"children": [
{
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"isLeaf": true,
"reactionHash": null,
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"metadata": null,
"molecule": {
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"inchikey": "BDZBKCUKTQZUTL-UHFFFAOYSA-N",
"smiles": "CCOP(OCC)OCC"
},
"children": []
},
{
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"routeId": "cmisc00qj048j19ddp7q3qz7h",
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"reactionHash": null,
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"metadata": "{\"ID\":\"US20150065464A1;0235;1658812\",\"rsmi\":\"ClC[Cl:19].O[CH2:18][c:17]1[cH:16][c:4]([O:5][c:6]2[n:7][cH:8][c:9]([C:10]([F:11])([F:12])[F:13])[cH:14][cH:15]2)[cH:3][c:2]([CH3:1])[cH:20]1>O=S(Cl)Cl>[CH3:1][c:2]1[cH:3][c:4]([O:5][c:6]2[n:7][cH:8][c:9]([C:10]([F:11])([F:12])[F:13])[cH:14][cH:15]2)[cH:16][c:17]([CH2:18][Cl:19])[cH:20]1\"}",
"molecule": {
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"inchikey": "GZHLRYQIMYOMRO-UHFFFAOYSA-N",
"smiles": "Cc1cc(CCl)cc(Oc2ccc(C(F)(F)F)cn2)c1"
},
"children": [
{
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"metadata": "{\"ID\":\"US20150065464A1;0233;1658811\",\"rsmi\":\"Cl[c:6]1[n:7][cH:8][c:9]([C:10]([F:11])([F:12])[F:13])[cH:14][cH:15]1.[CH3:1][c:2]1[cH:3][c:4]([OH:5])[cH:16][c:17]([CH2:18][OH:19])[cH:20]1>CN(C)C=O.O.O=C(O)O.[K+].[K+]>[CH3:1][c:2]1[cH:3][c:4]([O:5][c:6]2[n:7][cH:8][c:9]([C:10]([F:11])([F:12])[F:13])[cH:14][cH:15]2)[cH:16][c:17]([CH2:18][OH:19])[cH:20]1\"}",
"molecule": {
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"smiles": "Cc1cc(CO)cc(Oc2ccc(C(F)(F)F)cn2)c1"
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"molecule": {
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{
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{
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{
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{
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}
}