Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
C[Si](C)(C)C#Cc1cc(-c2ccncn2)c(-c2ccco2)nc1N
InChiKey
VGVQBWXKQOXLIP-UHFFFAOYSA-N
Route Content Hash
b7667af9776fd4b3ba9aeac1a5c92c16849059bf3259aa2c5d0ee20a28993175
Route Signature
7f950ec66c2f08d16540250252ab1e9c6579a122e99f37eec0b7a53709c76594
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": "cmisc0asd03dp7qddythkjzab",
"signature": "7f950ec66c2f08d16540250252ab1e9c6579a122e99f37eec0b7a53709c76594",
"contentHash": "b7667af9776fd4b3ba9aeac1a5c92c16849059bf3259aa2c5d0ee20a28993175",
"length": 6,
"isConvergent": false
},
"target": {
"id": "cmisc0asc03do7qddr6hgbi7n",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-02807",
"moleculeId": "hw7d8dm1kc63s5eb48z0ar7a",
"routeLength": 6,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "hw7d8dm1kc63s5eb48z0ar7a",
"inchikey": "VGVQBWXKQOXLIP-UHFFFAOYSA-N",
"smiles": "C[Si](C)(C)C#Cc1cc(-c2ccncn2)c(-c2ccco2)nc1N"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0asd03dq7qddgihdcgng",
"routeId": "cmisc0asd03dp7qddythkjzab",
"moleculeId": "hw7d8dm1kc63s5eb48z0ar7a",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090023763A1;0290;657400\",\"rsmi\":\"Br[c:7]1[cH:8][c:9](-[c:10]2[n:11][cH:12][n:13][cH:14][cH:15]2)[c:16](-[c:17]2[cH:18][cH:19][cH:20][o:21]2)[n:22][c:23]1[NH2:24].[CH3:1][Si:2]([CH3:3])([CH3:4])[C:5]#[CH:6]>C1CCOC1.CCN(CC)CC.Cl[Pd](Cl)([PH](c1ccccc1)(c1ccccc1)c1ccccc1)[PH](c1ccccc1)(c1ccccc1)c1ccccc1.O.[Cu]I>[CH3:1][Si:2]([CH3:3])([CH3:4])[C:5]#[C:6][c:7]1[cH:8][c:9](-[c:10]2[n:11][cH:12][n:13][cH:14][cH:15]2)[c:16](-[c:17]2[cH:18][cH:19][cH:20][o:21]2)[n:22][c:23]1[NH2:24]\"}",
"molecule": {
"id": "hw7d8dm1kc63s5eb48z0ar7a",
"inchikey": "VGVQBWXKQOXLIP-UHFFFAOYSA-N",
"smiles": "C[Si](C)(C)C#Cc1cc(-c2ccncn2)c(-c2ccco2)nc1N"
},
"children": [
{
"id": "cmisc0ase03dr7qddfyfb2u3d",
"routeId": "cmisc0asd03dp7qddythkjzab",
"moleculeId": "cssxldth70rl6oepzax0zncs",
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"isLeaf": true,
"reactionHash": null,
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"molecule": {
"id": "cssxldth70rl6oepzax0zncs",
"inchikey": "CWMFRHBXRUITQE-UHFFFAOYSA-N",
"smiles": "C#C[Si](C)(C)C"
},
"children": []
},
{
"id": "cmisc0ase03ds7qddhsf5slxv",
"routeId": "cmisc0asd03dp7qddythkjzab",
"moleculeId": "sdl17omr27wztrrpu1jp9n1r",
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"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090023763A1;0286;657399\",\"rsmi\":\"O=C1CCC(=O)N1[Br:19].[NH2:1][c:2]1[n:3][c:4](-[c:5]2[cH:6][cH:7][cH:8][o:9]2)[c:10](-[c:11]2[n:12][cH:13][n:14][cH:15][cH:16]2)[cH:17][cH:18]1>CS(C)=O.O>[NH2:1][c:2]1[n:3][c:4](-[c:5]2[cH:6][cH:7][cH:8][o:9]2)[c:10](-[c:11]2[n:12][cH:13][n:14][cH:15][cH:16]2)[cH:17][c:18]1[Br:19]\"}",
"molecule": {
"id": "sdl17omr27wztrrpu1jp9n1r",
"inchikey": "JGADJJZAXIBPDI-UHFFFAOYSA-N",
"smiles": "Nc1nc(-c2ccco2)c(-c2ccncn2)cc1Br"
},
"children": [
{
"id": "cmisc0ase03dt7qddudpv4ihi",
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"moleculeId": "l4ycidls8q784zyd4y2wwp6k",
"parentId": "cmisc0ase03ds7qddhsf5slxv",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090023763A1;0282;657398\",\"rsmi\":\"O=C(O)[c:18]1[c:2]([NH2:1])[n:3][c:4](-[c:5]2[cH:6][cH:7][cH:8][o:9]2)[c:10](-[c:11]2[n:12][cH:13][n:14][cH:15][cH:16]2)[cH:17]1>CCOCC.[Cu].c1ccc2ncccc2c1>[NH2:1][c:2]1[n:3][c:4](-[c:5]2[cH:6][cH:7][cH:8][o:9]2)[c:10](-[c:11]2[n:12][cH:13][n:14][cH:15][cH:16]2)[cH:17][cH:18]1\"}",
"molecule": {
"id": "l4ycidls8q784zyd4y2wwp6k",
"inchikey": "KHOBIMMEBWRRDE-UHFFFAOYSA-N",
"smiles": "Nc1ccc(-c2ccncn2)c(-c2ccco2)n1"
},
"children": [
{
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"metadata": "{\"ID\":\"US20090023763A1;0190;657378\",\"rsmi\":\"N#[C:4][c:3]1[c:2]([NH2:1])[n:21][c:15](-[c:16]2[cH:17][cH:18][cH:19][o:20]2)[c:8](-[c:9]2[n:10][cH:11][n:12][cH:13][cH:14]2)[cH:7]1.OCC[OH:6].[OH2:5]>Cl.[K+]>[NH2:1][c:2]1[c:3]([C:4](=[O:5])[OH:6])[cH:7][c:8](-[c:9]2[n:10][cH:11][n:12][cH:13][cH:14]2)[c:15](-[c:16]2[cH:17][cH:18][cH:19][o:20]2)[n:21]1\"}",
"molecule": {
"id": "jqmcww1az1lqnm3bp1o94jve",
"inchikey": "OBWNVVYNNFZHJS-UHFFFAOYSA-N",
"smiles": "Nc1nc(-c2ccco2)c(-c2ccncn2)cc1C(=O)O"
},
"children": [
{
"id": "cmisc0ase03dw7qddcstravk4",
"routeId": "cmisc0asd03dp7qddythkjzab",
"moleculeId": "wkp1qyml9gv60n067f204asz",
"parentId": "cmisc0ase03dv7qddiabq8uvl",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090023763A1;0186;657377\",\"rsmi\":\"Cl[c:4]1[c:3]([C:2]#[N:1])[cH:20][c:13](-[c:14]2[n:15][cH:16][n:17][cH:18][cH:19]2)[c:7](-[c:8]2[cH:9][cH:10][cH:11][o:12]2)[n:6]1.[NH3:5]>CCO>[N:1]#[C:2][c:3]1[c:4]([NH2:5])[n:6][c:7](-[c:8]2[cH:9][cH:10][cH:11][o:12]2)[c:13](-[c:14]2[n:15][cH:16][n:17][cH:18][cH:19]2)[cH:20]1\"}",
"molecule": {
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"inchikey": "PHMOIECSADXENL-UHFFFAOYSA-N",
"smiles": "N#Cc1cc(-c2ccncn2)c(-c2ccco2)nc1N"
},
"children": [
{
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"isLeaf": true,
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"molecule": {
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"smiles": "N"
},
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},
{
"id": "cmisc0asf03e07qdd7dlr95gh",
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"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090023763A1;0182;657376\",\"rsmi\":\"O=P(Cl)(Cl)[Cl:5].O=[c:4]1[c:3]([C:2]#[N:1])[cH:20][c:13](-[c:14]2[n:15][cH:16][n:17][cH:18][cH:19]2)[c:7](-[c:8]2[cH:9][cH:10][cH:11][o:12]2)[nH:6]1>>[N:1]#[C:2][c:3]1[c:4]([Cl:5])[n:6][c:7](-[c:8]2[cH:9][cH:10][cH:11][o:12]2)[c:13](-[c:14]2[n:15][cH:16][n:17][cH:18][cH:19]2)[cH:20]1\"}",
"molecule": {
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"smiles": "N#Cc1cc(-c2ccncn2)c(-c2ccco2)nc1Cl"
},
"children": [
{
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"molecule": {
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"smiles": "N#Cc1cc(-c2ccncn2)c(-c2ccco2)[nH]c1=O"
},
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},
{
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"molecule": {
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"smiles": "O=P(Cl)(Cl)Cl"
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]
}
]
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{
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"smiles": "O"
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{
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"smiles": "OCCO"
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{
"id": "cmisc0ase03du7qdd6sznrf60",
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"smiles": "O=C1CCC(=O)N1Br"
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]
}
]
}
}