Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
N#Cc1ccc(N2CCN(C(=O)CCN3CCCC(Cc4ccc5c(c4)OCO5)C3)CC2)cc1F
InChiKey
MSUPVWFNSSKKPH-UHFFFAOYSA-N
Route Content Hash
3115f8741904803ea003bf0050c014f15400d85fd9d8a5de84eb747cddf9a0a6
Route Signature
c8f765ea19f848ce886e1e30d479e774314a6a868fd046a89a0bea9f08d16928
Synthesis route with 4 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzwy8011fzfddeiy2d1eh",
"signature": "c8f765ea19f848ce886e1e30d479e774314a6a868fd046a89a0bea9f08d16928",
"contentHash": "3115f8741904803ea003bf0050c014f15400d85fd9d8a5de84eb747cddf9a0a6",
"length": 4,
"isConvergent": true
},
"target": {
"id": "cmisc0fwz017rboddszcrdc8n",
"benchmarkSetId": "cmisc0flu0000boddjstwifeo",
"targetId": "n5-02609",
"moleculeId": "tfba0q1ic0hpsyp7v4ge7d98",
"routeLength": 4,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "tfba0q1ic0hpsyp7v4ge7d98",
"inchikey": "MSUPVWFNSSKKPH-UHFFFAOYSA-N",
"smiles": "N#Cc1ccc(N2CCN(C(=O)CCN3CCCC(Cc4ccc5c(c4)OCO5)C3)CC2)cc1F"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 4
},
"rootNode": {
"id": "cmisbzwy8011gzfdd8e93ztv6",
"routeId": "cmisbzwy8011fzfddeiy2d1eh",
"moleculeId": "tfba0q1ic0hpsyp7v4ge7d98",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080255142A1;0103;618872\",\"rsmi\":\"[N:1]#[C:2][c:3]1[c:4]([F:5])[cH:6][c:7]([N:8]2[CH2:9][CH2:10][N:11]([C:12](=[O:13])[CH:14]=[CH2:15])[CH2:32][CH2:33]2)[cH:34][cH:35]1.[NH:16]1[CH2:17][CH2:18][CH2:19][CH:20]([CH2:21][c:22]2[cH:23][c:24]3[c:25]([cH:26][cH:27]2)[O:28][CH2:29][O:30]3)[CH2:31]1>C1CCOC1.CCN(CC)CC.ClCCl>[N:1]#[C:2][c:3]1[c:4]([F:5])[cH:6][c:7]([N:8]2[CH2:9][CH2:10][N:11]([C:12](=[O:13])[CH2:14][CH2:15][N:16]3[CH2:17][CH2:18][CH2:19][CH:20]([CH2:21][c:22]4[cH:23][c:24]5[c:25]([cH:26][cH:27]4)[O:28][CH2:29][O:30]5)[CH2:31]3)[CH2:32][CH2:33]2)[cH:34][cH:35]1\"}",
"molecule": {
"id": "tfba0q1ic0hpsyp7v4ge7d98",
"inchikey": "MSUPVWFNSSKKPH-UHFFFAOYSA-N",
"smiles": "N#Cc1ccc(N2CCN(C(=O)CCN3CCCC(Cc4ccc5c(c4)OCO5)C3)CC2)cc1F"
},
"children": [
{
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"moleculeId": "uvckzjzp49j316z1r8vek0az",
"parentId": "cmisbzwy8011gzfdd8e93ztv6",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080255142A1;0110;618877\",\"rsmi\":\"Cl[C:3]([CH:2]=[CH2:1])=[O:4].[NH:5]1[CH2:6][CH2:7][N:8]([c:9]2[cH:10][c:11]([F:12])[c:13]([C:14]#[N:15])[cH:16][cH:17]2)[CH2:18][CH2:19]1>CCN(CC)CC.ClCCl.O=C(O)O.[Na+].[Na+]>[CH2:1]=[CH:2][C:3](=[O:4])[N:5]1[CH2:6][CH2:7][N:8]([c:9]2[cH:10][c:11]([F:12])[c:13]([C:14]#[N:15])[cH:16][cH:17]2)[CH2:18][CH2:19]1\"}",
"molecule": {
"id": "uvckzjzp49j316z1r8vek0az",
"inchikey": "IQDQPHCDBCJQQO-UHFFFAOYSA-N",
"smiles": "C=CC(=O)N1CCN(c2ccc(C#N)c(F)c2)CC1"
},
"children": [
{
"id": "cmisbzwy9011jzfddc4a53e43",
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"moleculeId": "m5i043j6fil6uh0nngx6sq7h",
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"isLeaf": true,
"reactionHash": null,
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"molecule": {
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"inchikey": "HFBMWMNUJJDEQZ-UHFFFAOYSA-N",
"smiles": "C=CC(=O)Cl"
},
"children": []
},
{
"id": "cmisbzwy9011kzfddyjydjy82",
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"moleculeId": "mbdn6nkjjmzpgqszantbddwa",
"parentId": "cmisbzwy9011hzfdd5jd9ngtm",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080255142A1;0109;618876\",\"rsmi\":\"F[c:7]1[cH:6][c:4]([F:5])[c:3]([C:2]#[N:1])[cH:15][cH:14]1.[NH:8]1[CH2:9][CH2:10][NH:11][CH2:12][CH2:13]1>CC#N.CCOC(C)=O.O=C(O)O.[K+].[K+]>[N:1]#[C:2][c:3]1[c:4]([F:5])[cH:6][c:7]([N:8]2[CH2:9][CH2:10][NH:11][CH2:12][CH2:13]2)[cH:14][cH:15]1\"}",
"molecule": {
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"inchikey": "GDWPXCGQYKBZHW-UHFFFAOYSA-N",
"smiles": "N#Cc1ccc(N2CCNCC2)cc1F"
},
"children": [
{
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"moleculeId": "bdrn9sc0m79r24owe28sdsu4",
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"isLeaf": true,
"reactionHash": null,
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"molecule": {
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"inchikey": "GLUUGHFHXGJENI-UHFFFAOYSA-N",
"smiles": "C1CNCCN1"
},
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},
{
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"moleculeId": "c28ebyibzuh84h1fqcpgsrij",
"parentId": "cmisbzwy9011kzfddyjydjy82",
"isLeaf": true,
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"template": null,
"metadata": null,
"molecule": {
"id": "c28ebyibzuh84h1fqcpgsrij",
"inchikey": "LJFDXXUKKMEQKE-UHFFFAOYSA-N",
"smiles": "N#Cc1ccc(F)cc1F"
},
"children": []
}
]
}
]
},
{
"id": "cmisbzwy9011izfdd5yu9df6b",
"routeId": "cmisbzwy8011fzfddeiy2d1eh",
"moleculeId": "nrqc46etd8hza95xosa8rzxo",
"parentId": "cmisbzwy8011gzfdd8e93ztv6",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080255142A1;0108;618875\",\"rsmi\":\"c1ccc(C[N:12]2[CH2:11][CH2:10][CH2:9][CH:8]([CH2:7][c:6]3[cH:1][cH:2][c:3]4[c:4]([cH:5]3)[O:14][CH2:15][O:16]4)[CH2:13]2)cc1>CO>[cH:1]1[cH:2][c:3]2[c:4]([cH:5][c:6]1[CH2:7][CH:8]1[CH2:9][CH2:10][CH2:11][NH:12][CH2:13]1)[O:14][CH2:15][O:16]2\"}",
"molecule": {
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"inchikey": "JGIVRLDNRBEOHY-UHFFFAOYSA-N",
"smiles": "c1cc2c(cc1CC1CCCNC1)OCO2"
},
"children": [
{
"id": "cmisbzwy9011lzfdd107g1j5k",
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"parentId": "cmisbzwy9011izfdd5yu9df6b",
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"metadata": "{\"ID\":\"US20080255142A1;0107;618874\",\"rsmi\":\"O=[C:21]1[N:6]([CH2:5][c:4]2[cH:3][cH:2][cH:1][cH:23][cH:22]2)[CH2:7][CH2:8][CH2:9][CH:10]1[CH2:11][c:12]1[cH:13][c:14]2[c:15]([cH:16][cH:17]1)[O:18][CH2:19][O:20]2>C1CCOC1.[Al+3].[HH].[HH].[HH].[HH].[Li+]>[cH:1]1[cH:2][cH:3][c:4]([CH2:5][N:6]2[CH2:7][CH2:8][CH2:9][CH:10]([CH2:11][c:12]3[cH:13][c:14]4[c:15]([cH:16][cH:17]3)[O:18][CH2:19][O:20]4)[CH2:21]2)[cH:22][cH:23]1\"}",
"molecule": {
"id": "fviwlh9sey1rlmz506633of7",
"inchikey": "XFWXJFQYKQHKDU-UHFFFAOYSA-N",
"smiles": "c1ccc(CN2CCCC(Cc3ccc4c(c3)OCO4)C2)cc1"
},
"children": [
{
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"metadata": "{\"ID\":\"US20080255142A1;0106;618873\",\"rsmi\":\"Br[CH2:4][c:5]1[cH:6][c:7]2[c:8]([cH:9][cH:10]1)[O:11][CH2:12][O:13]2.[O:1]=[C:2]1[CH2:3][CH2:14][CH2:15][CH2:16][N:17]1[CH2:18][c:19]1[cH:20][cH:21][cH:22][cH:23][cH:24]1>C1CCCCC1.C1CCOC1.Cl.[Li]CCCC.N>[O:1]=[C:2]1[CH:3]([CH2:4][c:5]2[cH:6][c:7]3[c:8]([cH:9][cH:10]2)[O:11][CH2:12][O:13]3)[CH2:14][CH2:15][CH2:16][N:17]1[CH2:18][c:19]1[cH:20][cH:21][cH:22][cH:23][cH:24]1\"}",
"molecule": {
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"smiles": "O=C1C(Cc2ccc3c(c2)OCO3)CCCN1Cc1ccccc1"
},
"children": [
{
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{
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}
]
}
]
}
]
}
}