Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(c2ccc(N(C#N)CCO[Si](C)(C)C(C)(C)C)cc2)CC3)cc1
InChiKey
AJFLGRLYTZWZMX-UHFFFAOYSA-N
Route Content Hash
f0a064ea65561634f4b260483da2fbbb7ad41bb13a2f177218946bde478ee1a0
Route Signature
eebee7b4e213810e2e9bd780735d01ae3a64e9026c9412c5b8006cc90ae118f8
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": "cmisc0auz03o67qdds1xjh85l",
"signature": "eebee7b4e213810e2e9bd780735d01ae3a64e9026c9412c5b8006cc90ae118f8",
"contentHash": "f0a064ea65561634f4b260483da2fbbb7ad41bb13a2f177218946bde478ee1a0",
"length": 6,
"isConvergent": false
},
"target": {
"id": "cmisc0auz03o57qddxq28aiqs",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-00568",
"moleculeId": "syogwi1nr94ai5jlzlcdyhbn",
"routeLength": 6,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "syogwi1nr94ai5jlzlcdyhbn",
"inchikey": "AJFLGRLYTZWZMX-UHFFFAOYSA-N",
"smiles": "COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(c2ccc(N(C#N)CCO[Si](C)(C)C(C)(C)C)cc2)CC3)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0av003o77qdduhpwnmmp",
"routeId": "cmisc0auz03o67qdds1xjh85l",
"moleculeId": "syogwi1nr94ai5jlzlcdyhbn",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100048611A1;0225;841509\",\"rsmi\":\"Br[C:23]#[N:24].[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6](-[n:7]2[n:8][c:9]([C:10]([NH2:11])=[O:12])[c:13]3[c:14]2[C:15](=[O:16])[N:17]([c:18]2[cH:19][cH:20][c:21]([NH:22][CH2:25][CH2:26][O:27][Si:28]([CH3:29])([CH3:30])[C:31]([CH3:32])([CH3:33])[CH3:34])[cH:35][cH:36]2)[CH2:37][CH2:38]3)[cH:39][cH:40]1>C1CCOC1.ClCCl.O.O=C(O)O.[Na+]>[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6](-[n:7]2[n:8][c:9]([C:10]([NH2:11])=[O:12])[c:13]3[c:14]2[C:15](=[O:16])[N:17]([c:18]2[cH:19][cH:20][c:21]([N:22]([C:23]#[N:24])[CH2:25][CH2:26][O:27][Si:28]([CH3:29])([CH3:30])[C:31]([CH3:32])([CH3:33])[CH3:34])[cH:35][cH:36]2)[CH2:37][CH2:38]3)[cH:39][cH:40]1\"}",
"molecule": {
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"inchikey": "AJFLGRLYTZWZMX-UHFFFAOYSA-N",
"smiles": "COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(c2ccc(N(C#N)CCO[Si](C)(C)C(C)(C)C)cc2)CC3)cc1"
},
"children": [
{
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100048611A1;0219;841508\",\"rsmi\":\"O[C:10]([c:9]1[n:8][n:7](-[c:6]2[cH:5][cH:4][c:3]([O:2][CH3:1])[cH:38][cH:37]2)[c:14]2[c:13]1[CH2:36][CH2:35][N:17]([c:18]1[cH:19][cH:20][c:21]([NH:22][CH2:23][CH2:24][O:25][Si:26]([CH3:27])([CH3:28])[C:29]([CH3:30])([CH3:31])[CH3:32])[cH:33][cH:34]1)[C:15]2=[O:16])=[O:12].[NH3:11]>CC(=O)O.CCN(C(C)C)C(C)C.CN(C)C(On1nnc2cccnc21)=[N+](C)C.CN(C)C=O.F[PH](F)(F)(F)(F)F>[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6](-[n:7]2[n:8][c:9]([C:10]([NH2:11])=[O:12])[c:13]3[c:14]2[C:15](=[O:16])[N:17]([c:18]2[cH:19][cH:20][c:21]([NH:22][CH2:23][CH2:24][O:25][Si:26]([CH3:27])([CH3:28])[C:29]([CH3:30])([CH3:31])[CH3:32])[cH:33][cH:34]2)[CH2:35][CH2:36]3)[cH:37][cH:38]1\"}",
"molecule": {
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"inchikey": "SDESGVDPMVASCN-UHFFFAOYSA-N",
"smiles": "COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(c2ccc(NCCO[Si](C)(C)C(C)(C)C)cc2)CC3)cc1"
},
"children": [
{
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"metadata": "{\"ID\":\"US20100048611A1;0214;841507\",\"rsmi\":\"CC[O:12][C:10]([c:9]1[n:8][n:7](-[c:6]2[cH:5][cH:4][c:3]([O:2][CH3:1])[cH:38][cH:37]2)[c:14]2[c:13]1[CH2:36][CH2:35][N:17]([c:18]1[cH:19][cH:20][c:21]([NH:22][CH2:23][CH2:24][O:25][Si:26]([CH3:27])([CH3:28])[C:29]([CH3:30])([CH3:31])[CH3:32])[cH:33][cH:34]1)[C:15]2=[O:16])=[O:11]>C1CCOC1.CCOC(C)=O.Cl.O.O.[Li+].O>[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6](-[n:7]2[n:8][c:9]([C:10](=[O:11])[OH:12])[c:13]3[c:14]2[C:15](=[O:16])[N:17]([c:18]2[cH:19][cH:20][c:21]([NH:22][CH2:23][CH2:24][O:25][Si:26]([CH3:27])([CH3:28])[C:29]([CH3:30])([CH3:31])[CH3:32])[cH:33][cH:34]2)[CH2:35][CH2:36]3)[cH:37][cH:38]1\"}",
"molecule": {
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"inchikey": "VWYYRKLZPGWVDI-UHFFFAOYSA-N",
"smiles": "COc1ccc(-n2nc(C(=O)O)c3c2C(=O)N(c2ccc(NCCO[Si](C)(C)C(C)(C)C)cc2)CC3)cc1"
},
"children": [
{
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"moleculeId": "isaafw3y003bjyjtulh9j9yq",
"parentId": "cmisc0av103oa7qddmo2h3xzw",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100048611A1;0208;841506\",\"rsmi\":\"I[c:22]1[cH:23][cH:24][c:25]([NH:26][CH2:27][CH2:28][O:29][Si:30]([CH3:31])([CH3:32])[C:33]([CH3:34])([CH3:35])[CH3:36])[cH:37][cH:38]1.[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[n:7][n:8](-[c:9]2[cH:10][cH:11][c:12]([O:13][CH3:14])[cH:15][cH:16]2)[c:17]2[c:18]1[CH2:19][CH2:20][NH:21][C:39]2=[O:40]>C1COCCO1.CNCCNC.O=P(O)(O)O.[Cu]I.[K+].[K+].[K+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[n:7][n:8](-[c:9]2[cH:10][cH:11][c:12]([O:13][CH3:14])[cH:15][cH:16]2)[c:17]2[c:18]1[CH2:19][CH2:20][N:21]([c:22]1[cH:23][cH:24][c:25]([NH:26][CH2:27][CH2:28][O:29][Si:30]([CH3:31])([CH3:32])[C:33]([CH3:34])([CH3:35])[CH3:36])[cH:37][cH:38]1)[C:39]2=[O:40]\"}",
"molecule": {
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"inchikey": "VBINLCIYZIETAT-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1nn(-c2ccc(OC)cc2)c2c1CCN(c1ccc(NCCO[Si](C)(C)C(C)(C)C)cc1)C2=O"
},
"children": [
{
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"isLeaf": false,
"reactionHash": null,
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"metadata": "{\"ID\":\"US20100048611A1;0201;841505\",\"rsmi\":\"Cl[Si:5]([C:2]([CH3:1])([CH3:3])[CH3:4])([CH3:6])[CH3:7].[OH:8][CH2:9][CH2:10][NH:11][c:12]1[cH:13][cH:14][c:15]([I:16])[cH:17][cH:18]1>C1CCOC1.ClCCl.O.c1c[nH]cn1>[CH3:1][C:2]([CH3:3])([CH3:4])[Si:5]([CH3:6])([CH3:7])[O:8][CH2:9][CH2:10][NH:11][c:12]1[cH:13][cH:14][c:15]([I:16])[cH:17][cH:18]1\"}",
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"smiles": "CC(C)(C)[Si](C)(C)OCCNc1ccc(I)cc1"
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{
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"metadata": "{\"ID\":\"US20100048611A1;0195;841504\",\"rsmi\":\"I[c:5]1[cH:6][cH:7][c:8]([I:9])[cH:10][cH:11]1.[OH:1][CH2:2][CH2:3][NH2:4]>CC(C)O.O=P(O)(O)O.OCCO.[Cu]I.[K+].[K+].[K+]>[OH:1][CH2:2][CH2:3][NH:4][c:5]1[cH:6][cH:7][c:8]([I:9])[cH:10][cH:11]1\"}",
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{
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{
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"molecule": {
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{
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{
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}