Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCC(CC)c1ccc(Cl)c2nc3n(c12)CCN3c1ccc(Cl)cc1Cl
InChiKey
VCJHRARXBPOCHF-UHFFFAOYSA-N
Route Content Hash
b2d72de809af83a65bd1129d64ff967a3552c83bda97e3a752468a8c3ad3ad54
Route Signature
c0381fdf78acd1f6b2e5a5d3f2d61f44360412ce43f35b7d7236b0c8e5c38a4d
Synthesis route with 9 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc048w00ws3oddlzn11bj6",
"signature": "c0381fdf78acd1f6b2e5a5d3f2d61f44360412ce43f35b7d7236b0c8e5c38a4d",
"contentHash": "b2d72de809af83a65bd1129d64ff967a3552c83bda97e3a752468a8c3ad3ad54",
"length": 9,
"isConvergent": false
},
"target": {
"id": "cmisc048w00wr3oddo7yc6ttr",
"benchmarkSetId": "cmisc03z600003oddt8xnrkvq",
"targetId": "n5-00091",
"moleculeId": "aptnbueiov60x236lc5g80e4",
"routeLength": 9,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "aptnbueiov60x236lc5g80e4",
"inchikey": "VCJHRARXBPOCHF-UHFFFAOYSA-N",
"smiles": "CCC(CC)c1ccc(Cl)c2nc3n(c12)CCN3c1ccc(Cl)cc1Cl"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc048x00wt3odd2agpmmtf",
"routeId": "cmisc048w00ws3oddlzn11bj6",
"moleculeId": "aptnbueiov60x236lc5g80e4",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100298287A1;1285;979881\",\"rsmi\":\"O[CH2:15][CH2:14][n:13]1[c:12]2[c:6]([CH:3]([CH2:2][CH3:1])[CH2:4][CH3:5])[cH:7][cH:8][c:9]([Cl:10])[c:11]2[n:26][c:25]1[NH:16][c:17]1[c:18]([Cl:19])[cH:20][c:21]([Cl:22])[cH:23][cH:24]1>C1CCOC1.CCN(C(C)C)C(C)C.CCOC(C)=O.CS(=O)(=O)Cl>[CH3:1][CH2:2][CH:3]([CH2:4][CH3:5])[c:6]1[cH:7][cH:8][c:9]([Cl:10])[c:11]2[c:12]1[n:13]1[c:25]([n:26]2)[N:16]([c:17]2[c:18]([Cl:19])[cH:20][c:21]([Cl:22])[cH:23][cH:24]2)[CH2:15][CH2:14]1\"}",
"molecule": {
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"inchikey": "VCJHRARXBPOCHF-UHFFFAOYSA-N",
"smiles": "CCC(CC)c1ccc(Cl)c2nc3n(c12)CCN3c1ccc(Cl)cc1Cl"
},
"children": [
{
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"metadata": "{\"ID\":\"US20100298287A1;0597;979662\",\"rsmi\":\"CCO[C:15]([CH2:14][n:13]1[c:12]2[c:6]([CH:3]([CH2:2][CH3:1])[CH2:4][CH3:5])[cH:7][cH:8][c:9]([Cl:10])[c:11]2[n:27][c:17]1[NH:18][c:19]1[c:20]([Cl:21])[cH:22][c:23]([Cl:24])[cH:25][cH:26]1)=[O:16]>C1CCOC1.B.[Li+]>[CH3:1][CH2:2][CH:3]([CH2:4][CH3:5])[c:6]1[cH:7][cH:8][c:9]([Cl:10])[c:11]2[c:12]1[n:13]([CH2:14][CH2:15][OH:16])[c:17]([NH:18][c:19]1[c:20]([Cl:21])[cH:22][c:23]([Cl:24])[cH:25][cH:26]1)[n:27]2\"}",
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"smiles": "CCC(CC)c1ccc(Cl)c2nc(Nc3ccc(Cl)cc3Cl)n(CCO)c12"
},
"children": [
{
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"template": null,
"metadata": "{\"ID\":\"US20100298287A1;0594;979661\",\"rsmi\":\"Cl[c:8]1[n:7]([CH2:6][C:4]([O:3][CH2:2][CH3:1])=[O:5])[c:20]2[c:19]([n:18]1)[c:29]([Cl:30])[cH:28][cH:27][c:21]2[CH:22]([CH2:23][CH3:24])[CH2:25][CH3:26].[NH2:9][c:10]1[c:11]([Cl:12])[cH:13][c:14]([Cl:15])[cH:16][cH:17]1>CN1CCCC1=O.O=C(O)O.[Na+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][n:7]1[c:8]([NH:9][c:10]2[c:11]([Cl:12])[cH:13][c:14]([Cl:15])[cH:16][cH:17]2)[n:18][c:19]2[c:20]1[c:21]([CH:22]([CH2:23][CH3:24])[CH2:25][CH3:26])[cH:27][cH:28][c:29]2[Cl:30]\"}",
"molecule": {
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},
"children": [
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"metadata": "{\"ID\":\"US20100298287A1;0591;979660\",\"rsmi\":\"O=P(Cl)(Cl)[Cl:9].O=[c:8]1[n:7]([CH2:6][C:4]([O:3][CH2:2][CH3:1])=[O:5])[c:12]2[c:11]([nH:10]1)[c:21]([Cl:22])[cH:20][cH:19][c:13]2[CH:14]([CH2:15][CH3:16])[CH2:17][CH3:18]>>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][n:7]1[c:8]([Cl:9])[n:10][c:11]2[c:12]1[c:13]([CH:14]([CH2:15][CH3:16])[CH2:17][CH3:18])[cH:19][cH:20][c:21]2[Cl:22]\"}",
"molecule": {
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"smiles": "CCOC(=O)Cn1c(Cl)nc2c(Cl)ccc(C(CC)CC)c21"
},
"children": [
{
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100298287A1;0588;979659\",\"rsmi\":\"O=C1CCC(=O)N1[Cl:22].[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][n:7]1[c:8](=[O:9])[nH:10][c:11]2[c:12]1[c:13]([CH:14]([CH2:15][CH3:16])[CH2:17][CH3:18])[cH:19][cH:20][cH:21]2>CC(C)(C#N)N=NC(C)(C)C#N.Clc1ccccc1>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][n:7]1[c:8](=[O:9])[nH:10][c:11]2[c:12]1[c:13]([CH:14]([CH2:15][CH3:16])[CH2:17][CH3:18])[cH:19][cH:20][c:21]2[Cl:22]\"}",
"molecule": {
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"smiles": "CCOC(=O)Cn1c(=O)[nH]c2c(Cl)ccc(C(CC)CC)c21"
},
"children": [
{
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"metadata": "{\"ID\":\"US20100298287A1;0585;979658\",\"rsmi\":\"CC(C)(C)OC(=O)[n:10]1[c:8](=[O:9])[n:7]([CH2:6][C:4]([O:3][CH2:2][CH3:1])=[O:5])[c:12]2[c:11]1[cH:21][cH:20][cH:19][c:13]2[CH:14]([CH2:15][CH3:16])[CH2:17][CH3:18]>CCOC(C)=O.Cl.O=C(O)O.[Na+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][n:7]1[c:8](=[O:9])[nH:10][c:11]2[c:12]1[c:13]([CH:14]([CH2:15][CH3:16])[CH2:17][CH3:18])[cH:19][cH:20][cH:21]2\"}",
"molecule": {
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"smiles": "CCOC(=O)Cn1c(=O)[nH]c2cccc(C(CC)CC)c21"
},
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{
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"metadata": "{\"ID\":\"US20100298287A1;0583;979657\",\"rsmi\":\"Br[CH2:6][C:4]([O:3][CH2:2][CH3:1])=[O:5].[nH:7]1[c:8](=[O:9])[n:10]([C:11](=[O:12])[O:13][C:14]([CH3:15])([CH3:16])[CH3:17])[c:18]2[c:19]1[c:20]([CH:21]([CH2:22][CH3:23])[CH2:24][CH3:25])[cH:26][cH:27][cH:28]2>CN(C)C=O.O.O=C(O)O.[K+].[K+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][n:7]1[c:8](=[O:9])[n:10]([C:11](=[O:12])[O:13][C:14]([CH3:15])([CH3:16])[CH3:17])[c:18]2[c:19]1[c:20]([CH:21]([CH2:22][CH3:23])[CH2:24][CH3:25])[cH:26][cH:27][cH:28]2\"}",
"molecule": {
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},
"children": [
{
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"metadata": "{\"ID\":\"US20100298287A1;0561;979650\",\"rsmi\":\"CC(C)(C)OC(=O)O[C:16](=[O:17])[O:18][C:19]([CH3:20])([CH3:21])[CH3:22].[CH3:1][CH2:2][CH:3]([CH2:4][CH3:5])[c:6]1[cH:7][cH:8][cH:9][c:10]2[c:11]1[nH:12][c:13](=[O:14])[nH:15]2>C1CCOC1.O.O=C(O)O.[K+].[K+]>[CH3:1][CH2:2][CH:3]([CH2:4][CH3:5])[c:6]1[cH:7][cH:8][cH:9][c:10]2[c:11]1[nH:12][c:13](=[O:14])[n:15]2[C:16](=[O:17])[O:18][C:19]([CH3:20])([CH3:21])[CH3:22]\"}",
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{
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"metadata": "{\"ID\":\"US20100298287A1;0558;979649\",\"rsmi\":\"O[C:3]([CH2:2][CH3:1])([CH2:4][CH3:5])[c:6]1[cH:7][cH:8][cH:9][c:10]2[c:11]1[nH:12][c:13](=[O:14])[nH:15]2>CC(=O)O.Cl.[Pd]>[CH3:1][CH2:2][CH:3]([CH2:4][CH3:5])[c:6]1[cH:7][cH:8][cH:9][c:10]2[c:11]1[nH:12][c:13](=[O:14])[nH:15]2\"}",
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{
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{
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{
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{
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}