Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCCNc1nc(Nc2cccc(F)c2)ncc1-c1cc(CCN2C(=O)c3ccccc3C2=O)no1
InChiKey
OLXUBJIIUWEJEQ-UHFFFAOYSA-N
Route Content Hash
30ffcd02279175bc75d7bcfb83780bd7a2c2c8af3d4b9aac86ee5df6f9a10fd7
Route Signature
3a21fb1df8c1c07db65de904f09d7345288d6e6a0f29b8cf6ffc6820aa065ed3
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": "cmisc0b2g04hy7qddcvhhvp3c",
"signature": "3a21fb1df8c1c07db65de904f09d7345288d6e6a0f29b8cf6ffc6820aa065ed3",
"contentHash": "30ffcd02279175bc75d7bcfb83780bd7a2c2c8af3d4b9aac86ee5df6f9a10fd7",
"length": 7,
"isConvergent": false
},
"target": {
"id": "cmisc0b2g04hx7qddc731w58u",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-00064",
"moleculeId": "dsuwdqhvqzvigdu6samb7l0i",
"routeLength": 7,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "dsuwdqhvqzvigdu6samb7l0i",
"inchikey": "OLXUBJIIUWEJEQ-UHFFFAOYSA-N",
"smiles": "CCCNc1nc(Nc2cccc(F)c2)ncc1-c1cc(CCN2C(=O)c3ccccc3C2=O)no1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0b2h04hz7qddjn65n0gl",
"routeId": "cmisc0b2g04hy7qddcvhhvp3c",
"moleculeId": "dsuwdqhvqzvigdu6samb7l0i",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150045339A1;1471;1653024\",\"rsmi\":\"O[CH2:23][CH2:22][c:21]1[cH:20][c:19](-[c:18]2[c:5]([NH:4][CH2:3][CH2:2][CH3:1])[n:6][c:7]([NH:8][c:9]3[cH:10][c:11]([F:12])[cH:13][cH:14][cH:15]3)[n:16][cH:17]2)[o:36][n:35]1.[NH:24]1[C:25](=[O:26])[c:27]2[cH:28][cH:29][cH:30][cH:31][c:32]2[C:33]1=[O:34]>C1CCOC1.CC(C)OC(=O)N=NC(=O)OC(C)C.Cc1ccccc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1>[CH3:1][CH2:2][CH2:3][NH:4][c:5]1[n:6][c:7]([NH:8][c:9]2[cH:10][c:11]([F:12])[cH:13][cH:14][cH:15]2)[n:16][cH:17][c:18]1-[c:19]1[cH:20][c:21]([CH2:22][CH2:23][N:24]2[C:25](=[O:26])[c:27]3[cH:28][cH:29][cH:30][cH:31][c:32]3[C:33]2=[O:34])[n:35][o:36]1\"}",
"molecule": {
"id": "dsuwdqhvqzvigdu6samb7l0i",
"inchikey": "OLXUBJIIUWEJEQ-UHFFFAOYSA-N",
"smiles": "CCCNc1nc(Nc2cccc(F)c2)ncc1-c1cc(CCN2C(=O)c3ccccc3C2=O)no1"
},
"children": [
{
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"parentId": "cmisc0b2h04hz7qddjn65n0gl",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150045339A1;1468;1653023\",\"rsmi\":\"CC(C)(C)[Si](C)(C)[O:24][CH2:23][CH2:22][c:21]1[cH:20][c:19](-[c:18]2[c:5]([NH:4][CH2:3][CH2:2][CH3:1])[n:6][c:7]([NH:8][c:9]3[cH:10][c:11]([F:12])[cH:13][cH:14][cH:15]3)[n:16][cH:17]2)[o:26][n:25]1>C1CCOC1.CCCC[N+](CCCC)(CCCC)CCCC.CCOC(C)=O.O=C(O)O.F.[Na+]>[CH3:1][CH2:2][CH2:3][NH:4][c:5]1[n:6][c:7]([NH:8][c:9]2[cH:10][c:11]([F:12])[cH:13][cH:14][cH:15]2)[n:16][cH:17][c:18]1-[c:19]1[cH:20][c:21]([CH2:22][CH2:23][OH:24])[n:25][o:26]1\"}",
"molecule": {
"id": "qlwoab4mizmkxg5rig55vg5e",
"inchikey": "FALUUNJWZKMHNI-UHFFFAOYSA-N",
"smiles": "CCCNc1nc(Nc2cccc(F)c2)ncc1-c1cc(CCO)no1"
},
"children": [
{
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150045339A1;1465;1653022\",\"rsmi\":\"O=[N+:32]([CH2:21][CH2:22][CH2:23][O:24][Si:25]([CH3:26])([CH3:27])[C:28]([CH3:29])([CH3:30])[CH3:31])[O-:33].[CH3:1][CH2:2][CH2:3][NH:4][c:5]1[n:6][c:7]([NH:8][c:9]2[cH:10][c:11]([F:12])[cH:13][cH:14][cH:15]2)[n:16][cH:17][c:18]1[C:19]#[CH:20]>CCN(CC)CC.CCOC(C)=O.Cc1ccccc1.O.O=C=Nc1ccccc1>[CH3:1][CH2:2][CH2:3][NH:4][c:5]1[n:6][c:7]([NH:8][c:9]2[cH:10][c:11]([F:12])[cH:13][cH:14][cH:15]2)[n:16][cH:17][c:18]1-[c:19]1[cH:20][c:21]([CH2:22][CH2:23][O:24][Si:25]([CH3:26])([CH3:27])[C:28]([CH3:29])([CH3:30])[CH3:31])[n:32][o:33]1\"}",
"molecule": {
"id": "neh42i6u912sogmtmfjgyaao",
"inchikey": "JDSFOLPTIRHJJB-UHFFFAOYSA-N",
"smiles": "CCCNc1nc(Nc2cccc(F)c2)ncc1-c1cc(CCO[Si](C)(C)C(C)(C)C)no1"
},
"children": [
{
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"moleculeId": "x3lanjwzy0fmdm5k06ompsi2",
"parentId": "cmisc0b2h04i27qdd11sqxp3v",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150045339A1;1462;1653021\",\"rsmi\":\"C[Si](C)(C)[C:1]#[C:2][c:3]1[cH:4][n:5][c:6]([NH:7][c:8]2[cH:9][c:10]([F:11])[cH:12][cH:13][cH:14]2)[n:15][c:16]1[NH:17][CH2:18][CH2:19][CH3:20]>C1CCOC1.CCOC(C)=O.CO.O=C(O)O.Cl.[K+].[K+].N>[CH:1]#[C:2][c:3]1[cH:4][n:5][c:6]([NH:7][c:8]2[cH:9][c:10]([F:11])[cH:12][cH:13][cH:14]2)[n:15][c:16]1[NH:17][CH2:18][CH2:19][CH3:20]\"}",
"molecule": {
"id": "x3lanjwzy0fmdm5k06ompsi2",
"inchikey": "ZFQIWACUYPQMDS-UHFFFAOYSA-N",
"smiles": "C#Cc1cnc(Nc2cccc(F)c2)nc1NCCC"
},
"children": [
{
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"routeId": "cmisc0b2g04hy7qddcvhhvp3c",
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"parentId": "cmisc0b2h04i37qdd0t43b780",
"isLeaf": false,
"reactionHash": null,
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"metadata": "{\"ID\":\"US20150045339A1;1459;1653020\",\"rsmi\":\"I[c:18]1[c:5]([NH:4][CH2:3][CH2:2][CH3:1])[n:6][c:7]([NH:8][c:9]2[cH:10][c:11]([F:12])[cH:13][cH:14][cH:15]2)[n:16][cH:17]1.[CH:19]#[C:20][Si:21]([CH3:22])([CH3:23])[CH3:24]>CCN(CC)CC.CCOC(C)=O.CN(C)C=O.Cl[Pd](Cl)([PH](c1ccccc1)(c1ccccc1)c1ccccc1)[PH](c1ccccc1)(c1ccccc1)c1ccccc1.Cl.[Cu]I.N>[CH3:1][CH2:2][CH2:3][NH:4][c:5]1[n:6][c:7]([NH:8][c:9]2[cH:10][c:11]([F:12])[cH:13][cH:14][cH:15]2)[n:16][cH:17][c:18]1[C:19]#[C:20][Si:21]([CH3:22])([CH3:23])[CH3:24]\"}",
"molecule": {
"id": "j1dcb3nxhr589pplvtqut4o9",
"inchikey": "MGZKROBWNTYBFZ-UHFFFAOYSA-N",
"smiles": "CCCNc1nc(Nc2cccc(F)c2)ncc1C#C[Si](C)(C)C"
},
"children": [
{
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"moleculeId": "cssxldth70rl6oepzax0zncs",
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"isLeaf": true,
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"molecule": {
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"smiles": "C#C[Si](C)(C)C"
},
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{
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"metadata": "{\"ID\":\"US20150045339A1;1032;1652937\",\"rsmi\":\"Cl[c:7]1[n:6][c:5]([NH:4][CH2:3][CH2:2][CH3:1])[c:18]([I:19])[cH:17][n:16]1.[NH2:8][c:9]1[cH:10][c:11]([F:12])[cH:13][cH:14][cH:15]1>CC1(C)C2CC[C@@]1(CS(=O)(=O)O)C(=O)C2.CN1CCCC1=O.O=C(O)O.[Na+]>[CH3:1][CH2:2][CH2:3][NH:4][c:5]1[n:6][c:7]([NH:8][c:9]2[cH:10][c:11]([F:12])[cH:13][cH:14][cH:15]2)[n:16][cH:17][c:18]1[I:19]\"}",
"molecule": {
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{
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"metadata": "{\"ID\":\"US20150045339A1;1029;1652936\",\"rsmi\":\"Cl[c:5]1[n:6][c:7]([Cl:8])[n:9][cH:10][c:11]1[I:12].[CH3:1][CH2:2][CH2:3][NH2:4]>C1CCOC1.CCN(C(C)C)C(C)C.CCOC(C)=O.O>[CH3:1][CH2:2][CH2:3][NH:4][c:5]1[n:6][c:7]([Cl:8])[n:9][cH:10][c:11]1[I:12]\"}",
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{
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}
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}
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}
]
},
{
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{
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}
}