Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)(C)OC(=O)N1CCCN(c2nc3ccccc3n2CCn2ccnc2)CC1
InChiKey
GGUMFEHQZBLUHF-UHFFFAOYSA-N
Route Content Hash
f0bddf48957b91e3a4bbe1f12495bc0ca13c36eb7a5ff7201a6b1de19fa97c75
Route Signature
4bb6d35fb60a5773b964ef067ef711b89035d379794e8bb082f76974738bfce1
Synthesis route with 8 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc044f00fb3oddadjsto1v",
"signature": "4bb6d35fb60a5773b964ef067ef711b89035d379794e8bb082f76974738bfce1",
"contentHash": "f0bddf48957b91e3a4bbe1f12495bc0ca13c36eb7a5ff7201a6b1de19fa97c75",
"length": 8,
"isConvergent": false
},
"target": {
"id": "cmisc044f00fa3odd510rnns6",
"benchmarkSetId": "cmisc03z600003oddt8xnrkvq",
"targetId": "n5-00276",
"moleculeId": "o4t1nlhcfoc54s40h4hpvlud",
"routeLength": 8,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "o4t1nlhcfoc54s40h4hpvlud",
"inchikey": "GGUMFEHQZBLUHF-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCCN(c2nc3ccccc3n2CCn2ccnc2)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc044g00fc3odddeujhxvf",
"routeId": "cmisc044f00fb3oddadjsto1v",
"moleculeId": "o4t1nlhcfoc54s40h4hpvlud",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06423704B1;;565357\",\"rsmi\":\"CS(=O)(=O)O[CH2:23][CH2:22][n:21]1[c:13]([N:12]2[CH2:11][CH2:10][CH2:9][N:8]([C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[CH2:30][CH2:29]2)[n:14][c:15]2[c:16]1[cH:17][cH:18][cH:19][cH:20]2.[nH:24]1[cH:25][cH:26][n:27][cH:28]1>CN(C)C=O.CO.ClCCl.[HH].[Na+]>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][CH2:11][N:12]([c:13]2[n:14][c:15]3[c:16]([cH:17][cH:18][cH:19][cH:20]3)[n:21]2[CH2:22][CH2:23][n:24]2[cH:25][cH:26][n:27][cH:28]2)[CH2:29][CH2:30]1\"}",
"molecule": {
"id": "o4t1nlhcfoc54s40h4hpvlud",
"inchikey": "GGUMFEHQZBLUHF-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCCN(c2nc3ccccc3n2CCn2ccnc2)CC1"
},
"children": [
{
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"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06423704B1;;565356\",\"rsmi\":\"Cl[S:25]([CH3:26])(=[O:27])=[O:28].[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][CH2:11][N:12]([c:13]2[n:14][c:15]3[c:16]([cH:17][cH:18][cH:19][cH:20]3)[n:21]2[CH2:22][CH2:23][OH:24])[CH2:29][CH2:30]1>CCN(C(C)C)C(C)C.ClCCl>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][CH2:11][N:12]([c:13]2[n:14][c:15]3[c:16]([cH:17][cH:18][cH:19][cH:20]3)[n:21]2[CH2:22][CH2:23][O:24][S:25]([CH3:26])(=[O:27])=[O:28])[CH2:29][CH2:30]1\"}",
"molecule": {
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"inchikey": "QYMUEEBJKZNFDD-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCCN(c2nc3ccccc3n2CCOS(C)(=O)=O)CC1"
},
"children": [
{
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"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06423704B1;;565292\",\"rsmi\":\"CC(C)(C)OC(=O)O[C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7].[NH:8]1[CH2:9][CH2:10][CH2:11][N:12]([c:13]2[n:14][c:15]3[c:16]([cH:17][cH:18][cH:19][cH:20]3)[n:21]2[CH2:22][CH2:23][OH:24])[CH2:25][CH2:26]1>C1CCOC1.CCOC(C)=O.O>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][CH2:11][N:12]([c:13]2[n:14][c:15]3[c:16]([cH:17][cH:18][cH:19][cH:20]3)[n:21]2[CH2:22][CH2:23][OH:24])[CH2:25][CH2:26]1\"}",
"molecule": {
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"inchikey": "GYMZWJDSUSNOMK-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCCN(c2nc3ccccc3n2CCO)CC1"
},
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{
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"molecule": {
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"smiles": "CC(C)(C)OC(=O)OC(=O)OC(C)(C)C"
},
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},
{
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"metadata": "{\"ID\":\"US06423704B1;;565291\",\"rsmi\":\"CC[O:1][CH2:2][CH2:3][n:4]1[c:5]([N:6]2[CH2:7][CH2:8][CH2:9][NH:10][CH2:11][CH2:12]2)[n:13][c:14]2[c:15]1[cH:16][cH:17][cH:18][cH:19]2>Br.O.[Na+].O>[OH:1][CH2:2][CH2:3][n:4]1[c:5]([N:6]2[CH2:7][CH2:8][CH2:9][NH:10][CH2:11][CH2:12]2)[n:13][c:14]2[c:15]1[cH:16][cH:17][cH:18][cH:19]2\"}",
"molecule": {
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"inchikey": "SVDNSPNQIAHUAH-UHFFFAOYSA-N",
"smiles": "OCCn1c(N2CCCNCC2)nc2ccccc21"
},
"children": [
{
"id": "cmisc044h00fj3oddq9igt2j2",
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"metadata": "{\"ID\":\"US06423704B1;;565233\",\"rsmi\":\"CCOC(=O)[N:12]1[CH2:11][CH2:10][CH2:9][N:8]([c:7]2[n:6]([CH2:5][CH2:4][O:3][CH2:2][CH3:1])[c:17]3[c:16]([n:15]2)[cH:21][cH:20][cH:19][cH:18]3)[CH2:14][CH2:13]1>NN.O.O.OCCO.[K+].O>[CH3:1][CH2:2][O:3][CH2:4][CH2:5][n:6]1[c:7]([N:8]2[CH2:9][CH2:10][CH2:11][NH:12][CH2:13][CH2:14]2)[n:15][c:16]2[c:17]1[cH:18][cH:19][cH:20][cH:21]2\"}",
"molecule": {
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"inchikey": "KCCFLPBATGOEJM-UHFFFAOYSA-N",
"smiles": "CCOCCn1c(N2CCCNCC2)nc2ccccc21"
},
"children": [
{
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"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06423704B1;;565232\",\"rsmi\":\"C[N:12]1[CH2:11][CH2:10][CH2:9][N:8]([c:7]2[n:6]([CH2:5][CH2:4][O:3][CH2:2][CH3:1])[c:22]3[c:21]([n:20]2)[cH:26][cH:25][cH:24][cH:23]3)[CH2:19][CH2:18]1.Cl[C:13](=[O:14])[O:15][CH2:16][CH3:17]>CCOC(C)=O.Cc1ccccc1>[CH3:1][CH2:2][O:3][CH2:4][CH2:5][n:6]1[c:7]([N:8]2[CH2:9][CH2:10][CH2:11][N:12]([C:13](=[O:14])[O:15][CH2:16][CH3:17])[CH2:18][CH2:19]2)[n:20][c:21]2[c:22]1[cH:23][cH:24][cH:25][cH:26]2\"}",
"molecule": {
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"smiles": "CCOCCn1c(N2CCCN(C(=O)OCC)CC2)nc2ccccc21"
},
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{
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"molecule": {
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"smiles": "CCOC(=O)Cl"
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{
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"metadata": "{\"ID\":\"US06423704B1;;565231\",\"rsmi\":\"Cl[c:7]1[n:6]([CH2:5][CH2:4][O:3][CH2:2][CH3:1])[c:18]2[c:17]([n:16]1)[cH:22][cH:21][cH:20][cH:19]2.[NH:8]1[CH2:9][CH2:10][CH2:11][N:12]([CH3:13])[CH2:14][CH2:15]1>CCCCCC.CCN(CC)CC.CCOC(C)=O.CO.ClCCl>[CH3:1][CH2:2][O:3][CH2:4][CH2:5][n:6]1[c:7]([N:8]2[CH2:9][CH2:10][CH2:11][N:12]([CH3:13])[CH2:14][CH2:15]2)[n:16][c:17]2[c:18]1[cH:19][cH:20][cH:21][cH:22]2\"}",
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{
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"metadata": "{\"ID\":\"US06423704B1;;565227\",\"rsmi\":\"O=P(Cl)(Cl)[Cl:8].O[c:7]1[n:6]([CH2:5][CH2:4][O:3][CH2:2][CH3:1])[c:11]2[c:10]([n:9]1)[cH:15][cH:14][cH:13][cH:12]2>CCOC(C)=O.[Na+].O>[CH3:1][CH2:2][O:3][CH2:4][CH2:5][n:6]1[c:7]([Cl:8])[n:9][c:10]2[c:11]1[cH:12][cH:13][cH:14][cH:15]2\"}",
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{
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{
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{
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{
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}