Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1c(NC(=S)NCCN)ccc2ocnc12
InChiKey
DSCUXOBKWFBEEP-UHFFFAOYSA-N
Route Content Hash
93d531486b62d7e6d1728180d020f8ddf010a6f3f46068883da0887317df1a98
Route Signature
4d869900975c1de6ca951fa2d4055ba9a927908a5a62ce9633ef0f5adcbf5131
Synthesis route with 7 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0b5u04wy7qddgm1n81c0",
"signature": "4d869900975c1de6ca951fa2d4055ba9a927908a5a62ce9633ef0f5adcbf5131",
"contentHash": "93d531486b62d7e6d1728180d020f8ddf010a6f3f46068883da0887317df1a98",
"length": 7,
"isConvergent": false
},
"target": {
"id": "cmisc0b5u04wx7qdd1ppe2fi1",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-00526",
"moleculeId": "l6vz69952cweenzew99vp3d8",
"routeLength": 7,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "l6vz69952cweenzew99vp3d8",
"inchikey": "DSCUXOBKWFBEEP-UHFFFAOYSA-N",
"smiles": "Cc1c(NC(=S)NCCN)ccc2ocnc12"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0b5v04wz7qdd0vqnrdz0",
"routeId": "cmisc0b5u04wy7qddgm1n81c0",
"moleculeId": "l6vz69952cweenzew99vp3d8",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06110952;;481948\",\"rsmi\":\"[CH3:1][c:2]1[c:3]([N:4]=[C:5]=[S:6])[cH:11][cH:12][c:13]2[c:14]1[n:15][cH:16][o:17]2.[NH2:7][CH2:8][CH2:9][NH2:10]>Cc1ccccc1>[CH3:1][c:2]1[c:3]([NH:4][C:5](=[S:6])[NH:7][CH2:8][CH2:9][NH2:10])[cH:11][cH:12][c:13]2[c:14]1[n:15][cH:16][o:17]2\"}",
"molecule": {
"id": "l6vz69952cweenzew99vp3d8",
"inchikey": "DSCUXOBKWFBEEP-UHFFFAOYSA-N",
"smiles": "Cc1c(NC(=S)NCCN)ccc2ocnc12"
},
"children": [
{
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"moleculeId": "n5sezzhgdwoqa0kblog52m1g",
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06110952;;481947\",\"rsmi\":\"[CH3:1][c:2]1[c:3]([NH2:4])[cH:7][cH:8][c:9]2[c:10]1[n:11][cH:12][o:13]2.c1ccc(O[C:5](Oc2ccccn2)=[S:6])nc1>ClCCl>[CH3:1][c:2]1[c:3]([N:4]=[C:5]=[S:6])[cH:7][cH:8][c:9]2[c:10]1[n:11][cH:12][o:13]2\"}",
"molecule": {
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"inchikey": "KVNKIKHOKBACQH-UHFFFAOYSA-N",
"smiles": "Cc1c(N=C=S)ccc2ocnc12"
},
"children": [
{
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"reactionHash": null,
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"metadata": "{\"ID\":\"US06110952;;481946\",\"rsmi\":\"O=C(C(F)(F)F)[NH:4][c:3]1[c:2]([CH3:1])[c:8]2[c:7]([cH:6][cH:5]1)[o:11][cH:10][n:9]2>CCOC(C)=O.CO.O.O=C(O)O.[K+].[K+]>[CH3:1][c:2]1[c:3]([NH2:4])[cH:5][cH:6][c:7]2[c:8]1[n:9][cH:10][o:11]2\"}",
"molecule": {
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"inchikey": "VKYBFWVYPFVAEM-UHFFFAOYSA-N",
"smiles": "Cc1c(N)ccc2ocnc12"
},
"children": [
{
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06110952;;481945\",\"rsmi\":\"CCO[CH:16](OCC)OCC.[CH3:1][c:2]1[c:3]([NH:4][C:5](=[O:6])[C:7]([F:8])([F:9])[F:10])[cH:11][cH:12][c:13]([OH:17])[c:14]1[NH2:15]>CO.Cl>[CH3:1][c:2]1[c:3]([NH:4][C:5](=[O:6])[C:7]([F:8])([F:9])[F:10])[cH:11][cH:12][c:13]2[c:14]1[n:15][cH:16][o:17]2\"}",
"molecule": {
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"inchikey": "HYGHNEUOSKRSRF-UHFFFAOYSA-N",
"smiles": "Cc1c(NC(=O)C(F)(F)F)ccc2ocnc12"
},
"children": [
{
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"molecule": {
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"smiles": "CCOC(OCC)OCC"
},
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},
{
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06110952;;481944\",\"rsmi\":\"O=[N+:16]([O-])[c:15]1[c:2]([CH3:1])[c:3]([NH:4][C:5](=[O:6])[C:7]([F:8])([F:9])[F:10])[cH:11][cH:12][c:13]1[OH:14]>CO.[Pd]>[CH3:1][c:2]1[c:3]([NH:4][C:5](=[O:6])[C:7]([F:8])([F:9])[F:10])[cH:11][cH:12][c:13]([OH:14])[c:15]1[NH2:16]\"}",
"molecule": {
"id": "hjydqu3nxjxlxfz4t27v93le",
"inchikey": "IJQLJXVIDKSUII-UHFFFAOYSA-N",
"smiles": "Cc1c(NC(=O)C(F)(F)F)ccc(O)c1N"
},
"children": [
{
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"moleculeId": "d1ypm197di80fealwbnovjov",
"parentId": "cmisc0b5w04x67qdd1tfuyxhc",
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"reactionHash": null,
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"metadata": "{\"ID\":\"US06110952;;481943\",\"rsmi\":\"C[O:14][c:13]1[cH:12][cH:11][c:3]([NH:4][C:5](=[O:6])[C:7]([F:8])([F:9])[F:10])[c:2]([CH3:1])[c:15]1[N+:16](=[O:17])[O-:18]>BrB(Br)Br.CO.ClCCl.O>[CH3:1][c:2]1[c:3]([NH:4][C:5](=[O:6])[C:7]([F:8])([F:9])[F:10])[cH:11][cH:12][c:13]([OH:14])[c:15]1[N+:16](=[O:17])[O-:18]\"}",
"molecule": {
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"smiles": "Cc1c(NC(=O)C(F)(F)F)ccc(O)c1[N+](=O)[O-]"
},
"children": [
{
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"metadata": "{\"ID\":\"US06110952;;481942\",\"rsmi\":\"O=C(O[C:12](=[O:13])[C:14]([F:15])([F:16])[F:17])C(F)(F)F.[CH3:1][O:2][c:3]1[c:4]([N+:5](=[O:6])[O-:7])[c:8]([CH3:9])[c:10]([NH2:11])[cH:18][cH:19]1>CCN(CC)CC.Cl.ClCCl>[CH3:1][O:2][c:3]1[c:4]([N+:5](=[O:6])[O-:7])[c:8]([CH3:9])[c:10]([NH:11][C:12](=[O:13])[C:14]([F:15])([F:16])[F:17])[cH:18][cH:19]1\"}",
"molecule": {
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"smiles": "COc1ccc(NC(=O)C(F)(F)F)c(C)c1[N+](=O)[O-]"
},
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{
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{
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]
}
]
}
]
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{
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"smiles": "S=C(Oc1ccccn1)Oc1ccccn1"
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{
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"molecule": {
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"smiles": "NCCN"
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}
}