Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1nc(N)c2nc(C)n(CCCCCSc3ccccc3)c2c1C
InChiKey
YQBOXCUDOIPATO-UHFFFAOYSA-N
Route Content Hash
a589f75220dba150bec79fcacc1d7ac05c9d06899ff23b937ace6e626eeb4279
Route Signature
3b40d7c9162d862a47683a7a26a16154c8623d127338aa1bd88e3dbab2c3dc52
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": "cmisc0b4h04qm7qddpi1ar4gn",
"signature": "3b40d7c9162d862a47683a7a26a16154c8623d127338aa1bd88e3dbab2c3dc52",
"contentHash": "a589f75220dba150bec79fcacc1d7ac05c9d06899ff23b937ace6e626eeb4279",
"length": 7,
"isConvergent": false
},
"target": {
"id": "cmisc0b4h04ql7qddodcaorir",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-00117",
"moleculeId": "j0v8jo1vl3nbfrn7qob6dtgh",
"routeLength": 7,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "j0v8jo1vl3nbfrn7qob6dtgh",
"inchikey": "YQBOXCUDOIPATO-UHFFFAOYSA-N",
"smiles": "Cc1nc(N)c2nc(C)n(CCCCCSc3ccccc3)c2c1C"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
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"routeId": "cmisc0b4h04qm7qddpi1ar4gn",
"moleculeId": "j0v8jo1vl3nbfrn7qob6dtgh",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20050032830A1;2123;227030\",\"rsmi\":\"[NH3:12].c1ccc(O[c:11]2[c:4]3[n:3][c:2]([CH3:1])[n:13]([CH2:14][CH2:15][CH2:16][CH2:17][CH2:18][S:19][c:20]4[cH:21][cH:22][cH:23][cH:24][cH:25]4)[c:5]3[c:6]([CH3:7])[c:8]([CH3:9])[n:10]2)cc1>CC(=O)O.O.[Na+].O>[CH3:1][c:2]1[n:3][c:4]2[c:5]([c:6]([CH3:7])[c:8]([CH3:9])[n:10][c:11]2[NH2:12])[n:13]1[CH2:14][CH2:15][CH2:16][CH2:17][CH2:18][S:19][c:20]1[cH:21][cH:22][cH:23][cH:24][cH:25]1\"}",
"molecule": {
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"smiles": "Cc1nc(N)c2nc(C)n(CCCCCSc3ccccc3)c2c1C"
},
"children": [
{
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"metadata": "{\"ID\":\"US20050032830A1;2121;227029\",\"rsmi\":\"Cl[CH2:24][CH2:23][CH2:22][CH2:21][CH2:20][n:19]1[c:2]([CH3:1])[n:3][c:4]2[c:5]1[c:6]([CH3:7])[c:8]([CH3:9])[n:10][c:11]2[O:12][c:13]1[cH:14][cH:15][cH:16][cH:17][cH:18]1.[SH:25][c:26]1[cH:27][cH:28][cH:29][cH:30][cH:31]1>CN(C)C=O.[HH].[Na+]>[CH3:1][c:2]1[n:3][c:4]2[c:5]([c:6]([CH3:7])[c:8]([CH3:9])[n:10][c:11]2[O:12][c:13]2[cH:14][cH:15][cH:16][cH:17][cH:18]2)[n:19]1[CH2:20][CH2:21][CH2:22][CH2:23][CH2:24][S:25][c:26]1[cH:27][cH:28][cH:29][cH:30][cH:31]1\"}",
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"smiles": "Cc1nc(Oc2ccccc2)c2nc(C)n(CCCCCSc3ccccc3)c2c1C"
},
"children": [
{
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"metadata": "{\"ID\":\"US20050032830A1;2113;227026\",\"rsmi\":\"CO[C:2](OC)(OC)[CH3:1].[NH2:3][c:4]1[c:5]([NH:19][CH2:20][CH2:21][CH2:22][CH2:23][CH2:24][Cl:25])[c:6]([CH3:7])[c:8]([CH3:9])[n:10][c:11]1[O:12][c:13]1[cH:14][cH:15][cH:16][cH:17][cH:18]1>C1CCOC1.CCOC(C)=O.Cl.c1ccncc1>[CH3:1][c:2]1[n:3][c:4]2[c:5]([c:6]([CH3:7])[c:8]([CH3:9])[n:10][c:11]2[O:12][c:13]2[cH:14][cH:15][cH:16][cH:17][cH:18]2)[n:19]1[CH2:20][CH2:21][CH2:22][CH2:23][CH2:24][Cl:25]\"}",
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"smiles": "Cc1nc(Oc2ccccc2)c2nc(C)n(CCCCCCl)c2c1C"
},
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{
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"molecule": {
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"smiles": "COC(C)(OC)OC"
},
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},
{
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"metadata": "{\"ID\":\"US20050032830A1;2111;227025\",\"rsmi\":\"O=[N+:14]([O-])[c:13]1[c:5]([NH:6][CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][Cl:12])[c:3]([CH3:4])[c:2]([CH3:1])[n:23][c:15]1[O:16][c:17]1[cH:18][cH:19][cH:20][cH:21][cH:22]1>Cc1ccccc1.[Pt]>[CH3:1][c:2]1[c:3]([CH3:4])[c:5]([NH:6][CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][Cl:12])[c:13]([NH2:14])[c:15]([O:16][c:17]2[cH:18][cH:19][cH:20][cH:21][cH:22]2)[n:23]1\"}",
"molecule": {
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"inchikey": "GYXZGYAYYYNPDB-UHFFFAOYSA-N",
"smiles": "Cc1nc(Oc2ccccc2)c(N)c(NCCCCCCl)c1C"
},
"children": [
{
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"metadata": "{\"ID\":\"US20050032830A1;2109;227024\",\"rsmi\":\"O=S(Cl)[Cl:23].O[CH2:22][CH2:21][CH2:20][CH2:19][CH2:18][NH:17][c:16]1[c:12]([N+:13](=[O:14])[O-:15])[c:4]([O:5][c:6]2[cH:7][cH:8][cH:9][cH:10][cH:11]2)[n:3][c:2]([CH3:1])[c:24]1[CH3:25]>ClCCl>[CH3:1][c:2]1[n:3][c:4]([O:5][c:6]2[cH:7][cH:8][cH:9][cH:10][cH:11]2)[c:12]([N+:13](=[O:14])[O-:15])[c:16]([NH:17][CH2:18][CH2:19][CH2:20][CH2:21][CH2:22][Cl:23])[c:24]1[CH3:25]\"}",
"molecule": {
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"smiles": "Cc1nc(Oc2ccccc2)c([N+](=O)[O-])c(NCCCCCCl)c1C"
},
"children": [
{
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"metadata": "{\"ID\":\"US20050032830A1;2276;227069\",\"rsmi\":\"Cl[c:4]1[n:3][c:2]([CH3:1])[c:24]([CH3:25])[c:16]([NH:17][CH2:18][CH2:19][CH2:20][CH2:21][CH2:22][OH:23])[c:12]1[N+:13](=[O:14])[O-:15].[OH:5][c:6]1[cH:7][cH:8][cH:9][cH:10][cH:11]1>C1CCOC1.O.[HH].[Na+]>[CH3:1][c:2]1[n:3][c:4]([O:5][c:6]2[cH:7][cH:8][cH:9][cH:10][cH:11]2)[c:12]([N+:13](=[O:14])[O-:15])[c:16]([NH:17][CH2:18][CH2:19][CH2:20][CH2:21][CH2:22][OH:23])[c:24]1[CH3:25]\"}",
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{
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{
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{
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{
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}