Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)c1nc(N2CCN(c3ncc(-c4ccc(-n5cnn(C)c5=O)c(F)c4)cc3C#N)CC2)no1
InChiKey
OIKAHVNLMHKREL-UHFFFAOYSA-N
Route Content Hash
de214d38c555d31e75893e48130760d47ffa79e4842c043e5927d65e77c90e04
Route Signature
52e55c241476a14815a36399eeeebf19474a8487f3f549263a4ddcb51f691f15
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": "cmisc07yw01m25iddscrf1hvp",
"signature": "52e55c241476a14815a36399eeeebf19474a8487f3f549263a4ddcb51f691f15",
"contentHash": "de214d38c555d31e75893e48130760d47ffa79e4842c043e5927d65e77c90e04",
"length": 4,
"isConvergent": true
},
"target": {
"id": "cmisc07yv01m15iddr0trq0hq",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-02292",
"moleculeId": "dvr6k8mu29zvch7vc6d6cauh",
"routeLength": 4,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "dvr6k8mu29zvch7vc6d6cauh",
"inchikey": "OIKAHVNLMHKREL-UHFFFAOYSA-N",
"smiles": "CC(C)c1nc(N2CCN(c3ncc(-c4ccc(-n5cnn(C)c5=O)c(F)c4)cc3C#N)CC2)no1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc07yw01m35iddjggq90ie",
"routeId": "cmisc07yw01m25iddscrf1hvp",
"moleculeId": "dvr6k8mu29zvch7vc6d6cauh",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160068515A1;0400;1849959\",\"rsmi\":\"Br[c:17]1[cH:18][c:19]([F:20])[c:21](-[n:22]2[cH:23][n:24][n:25]([CH3:26])[c:27]2=[O:28])[cH:29][cH:30]1.CC1(C)OB([c:16]2[cH:15][c:12]([C:13]#[N:14])[c:11]([N:10]3[CH2:9][CH2:8][N:7]([c:6]4[n:5][c:4]([CH:2]([CH3:1])[CH3:3])[o:36][n:35]4)[CH2:34][CH2:33]3)[n:32][cH:31]2)OC1(C)C>CN(C)C=O.O=C(O)O.[Na+].[Na+].c1ccc([PH](c2ccccc2)(c2ccccc2)[Pd]([PH](c2ccccc2)(c2ccccc2)c2ccccc2)([PH](c2ccccc2)(c2ccccc2)c2ccccc2)[PH](c2ccccc2)(c2ccccc2)c2ccccc2)cc1>[CH3:1][CH:2]([CH3:3])[c:4]1[n:5][c:6]([N:7]2[CH2:8][CH2:9][N:10]([c:11]3[c:12]([C:13]#[N:14])[cH:15][c:16](-[c:17]4[cH:18][c:19]([F:20])[c:21](-[n:22]5[cH:23][n:24][n:25]([CH3:26])[c:27]5=[O:28])[cH:29][cH:30]4)[cH:31][n:32]3)[CH2:33][CH2:34]2)[n:35][o:36]1\"}",
"molecule": {
"id": "dvr6k8mu29zvch7vc6d6cauh",
"inchikey": "OIKAHVNLMHKREL-UHFFFAOYSA-N",
"smiles": "CC(C)c1nc(N2CCN(c3ncc(-c4ccc(-n5cnn(C)c5=O)c(F)c4)cc3C#N)CC2)no1"
},
"children": [
{
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"isLeaf": false,
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"metadata": "{\"ID\":\"US20160068515A1;0398;1849958\",\"rsmi\":\"Br[c:16]1[cH:15][c:12]([C:13]#[N:14])[c:11]([N:10]2[CH2:9][CH2:8][N:7]([c:6]3[n:5][c:4]([CH:2]([CH3:1])[CH3:3])[o:31][n:30]3)[CH2:29][CH2:28]2)[n:27][cH:26]1.CC1(C)OB([B:17]2[O:18][C:19]([CH3:20])([CH3:21])[C:22]([CH3:23])([CH3:24])[O:25]2)OC1(C)C>C1COCCO1.CC(=O)O.Cl[Pd]Cl.[Fe+2].[Fe+2].[K+]>[CH3:1][CH:2]([CH3:3])[c:4]1[n:5][c:6]([N:7]2[CH2:8][CH2:9][N:10]([c:11]3[c:12]([C:13]#[N:14])[cH:15][c:16]([B:17]4[O:18][C:19]([CH3:20])([CH3:21])[C:22]([CH3:23])([CH3:24])[O:25]4)[cH:26][n:27]3)[CH2:28][CH2:29]2)[n:30][o:31]1\"}",
"molecule": {
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"inchikey": "CUFYEMYEXSJQMT-UHFFFAOYSA-N",
"smiles": "CC(C)c1nc(N2CCN(c3ncc(B4OC(C)(C)C(C)(C)O4)cc3C#N)CC2)no1"
},
"children": [
{
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"metadata": "{\"ID\":\"US20160068515A1;0396;1849957\",\"rsmi\":\"Cl[c:11]1[c:12]([C:13]#[N:14])[cH:15][c:16]([Br:17])[cH:18][n:19]1.[CH3:1][CH:2]([CH3:3])[c:4]1[n:5][c:6]([N:7]2[CH2:8][CH2:9][NH:10][CH2:20][CH2:21]2)[n:22][o:23]1>CN(C)C=O.Cc1ccccc1.O=C(O)O.[K+].[K+]>[CH3:1][CH:2]([CH3:3])[c:4]1[n:5][c:6]([N:7]2[CH2:8][CH2:9][N:10]([c:11]3[c:12]([C:13]#[N:14])[cH:15][c:16]([Br:17])[cH:18][n:19]3)[CH2:20][CH2:21]2)[n:22][o:23]1\"}",
"molecule": {
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"inchikey": "GHGIGBZRKSWBKR-UHFFFAOYSA-N",
"smiles": "CC(C)c1nc(N2CCN(c3ncc(Br)cc3C#N)CC2)no1"
},
"children": [
{
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"metadata": "{\"ID\":\"US20160068515A1;0394;1849956\",\"rsmi\":\"CC(C)(C)OC(=O)[N:10]1[CH2:9][CH2:8][N:7]([c:6]2[n:5][c:4]([CH:2]([CH3:1])[CH3:3])[o:14][n:13]2)[CH2:12][CH2:11]1>CCOC(C)=O.Cl>[CH3:1][CH:2]([CH3:3])[c:4]1[n:5][c:6]([N:7]2[CH2:8][CH2:9][NH:10][CH2:11][CH2:12]2)[n:13][o:14]1\"}",
"molecule": {
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"inchikey": "CKIXSYAXCGXRKU-UHFFFAOYSA-N",
"smiles": "CC(C)c1nc(N2CCNCC2)no1"
},
"children": [
{
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},
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}
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{
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}
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{
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"molecule": {
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"smiles": "CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C"
},
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}
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{
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"metadata": "{\"ID\":\"US20160068515A1;0169;1849904\",\"rsmi\":\"I[CH3:1].[nH:2]1[n:3][cH:4][n:5](-[c:6]2[c:7]([F:8])[cH:9][c:10]([Br:11])[cH:12][cH:13]2)[c:14]1=[O:15]>CN(C)C=O.[K+].O>[CH3:1][n:2]1[n:3][cH:4][n:5](-[c:6]2[c:7]([F:8])[cH:9][c:10]([Br:11])[cH:12][cH:13]2)[c:14]1=[O:15]\"}",
"molecule": {
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"smiles": "Cn1ncn(-c2ccc(Br)cc2F)c1=O"
},
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{
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}
}