Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCN(Cc1cc(C(F)(F)F)ccc1-c1cc(CC(N)=O)ccc1OC)C(=O)C1CC1
InChiKey
GTVBLKHSRPQQOD-UHFFFAOYSA-N
Route Content Hash
046b70016b3bba8dc6fbc16bb7219c0caaf2900a0582e250ffaf065e37dbacb2
Route Signature
5aa5d832cb2826d8c406d1debdcd0d86a28c9491006b1fb6275cf03e73c3ee13
Synthesis route with 5 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzx1v01fvzfddgupyl2xi",
"signature": "5aa5d832cb2826d8c406d1debdcd0d86a28c9491006b1fb6275cf03e73c3ee13",
"contentHash": "046b70016b3bba8dc6fbc16bb7219c0caaf2900a0582e250ffaf065e37dbacb2",
"length": 5,
"isConvergent": true
},
"target": {
"id": "cmisc08cd03285iddg5rwj7bi",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-01262",
"moleculeId": "zy7ot1v96foc25gbtgsupuv2",
"routeLength": 5,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "zy7ot1v96foc25gbtgsupuv2",
"inchikey": "GTVBLKHSRPQQOD-UHFFFAOYSA-N",
"smiles": "CCN(Cc1cc(C(F)(F)F)ccc1-c1cc(CC(N)=O)ccc1OC)C(=O)C1CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzx1w01fwzfdd6y3rn4mj",
"routeId": "cmisbzx1v01fvzfddgupyl2xi",
"moleculeId": "zy7ot1v96foc25gbtgsupuv2",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130158036A1;1433;1384342\",\"rsmi\":\"O[OH:17].[CH3:1][CH2:2][N:3]([CH2:4][c:5]1[c:6](-[c:7]2[c:8]([O:9][CH3:10])[cH:11][cH:12][c:13]([CH2:14][C:15]#[N:16])[cH:18]2)[cH:19][cH:20][c:21]([C:22]([F:23])([F:24])[F:25])[cH:26]1)[C:27](=[O:28])[CH:29]1[CH2:30][CH2:31]1>CS(C)=O.O=C(O)O.[K+].[K+]>[CH3:1][CH2:2][N:3]([CH2:4][c:5]1[c:6](-[c:7]2[c:8]([O:9][CH3:10])[cH:11][cH:12][c:13]([CH2:14][C:15]([NH2:16])=[O:17])[cH:18]2)[cH:19][cH:20][c:21]([C:22]([F:23])([F:24])[F:25])[cH:26]1)[C:27](=[O:28])[CH:29]1[CH2:30][CH2:31]1\"}",
"molecule": {
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"inchikey": "GTVBLKHSRPQQOD-UHFFFAOYSA-N",
"smiles": "CCN(Cc1cc(C(F)(F)F)ccc1-c1cc(CC(N)=O)ccc1OC)C(=O)C1CC1"
},
"children": [
{
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130158036A1;1429;1384341\",\"rsmi\":\"Cl[C:26](=[O:27])[CH:28]1[CH2:29][CH2:30]1.[CH3:1][CH2:2][NH:3][CH2:4][c:5]1[c:6](-[c:7]2[c:8]([O:9][CH3:10])[cH:11][cH:12][c:13]([CH2:14][C:15]#[N:16])[cH:17]2)[cH:18][cH:19][c:20]([C:21]([F:22])([F:23])[F:24])[cH:25]1>>[CH3:1][CH2:2][N:3]([CH2:4][c:5]1[c:6](-[c:7]2[c:8]([O:9][CH3:10])[cH:11][cH:12][c:13]([CH2:14][C:15]#[N:16])[cH:17]2)[cH:18][cH:19][c:20]([C:21]([F:22])([F:23])[F:24])[cH:25]1)[C:26](=[O:27])[CH:28]1[CH2:29][CH2:30]1\"}",
"molecule": {
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"inchikey": "ZRSPBHUHOGPCEC-UHFFFAOYSA-N",
"smiles": "CCN(Cc1cc(C(F)(F)F)ccc1-c1cc(CC#N)ccc1OC)C(=O)C1CC1"
},
"children": [
{
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"metadata": "{\"ID\":\"US20130158036A1;1425;1384338\",\"rsmi\":\"O=[CH:4][c:5]1[c:6](-[c:7]2[cH:8][c:9]([CH2:10][C:11]#[N:12])[cH:13][cH:14][c:15]2[O:16][CH3:17])[cH:18][cH:19][c:20]([C:21]([F:22])([F:23])[F:24])[cH:25]1.[CH3:1][CH2:2][NH2:3]>>[CH3:1][CH2:2][NH:3][CH2:4][c:5]1[c:6](-[c:7]2[cH:8][c:9]([CH2:10][C:11]#[N:12])[cH:13][cH:14][c:15]2[O:16][CH3:17])[cH:18][cH:19][c:20]([C:21]([F:22])([F:23])[F:24])[cH:25]1\"}",
"molecule": {
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"inchikey": "VLJZIABFGZBVFC-UHFFFAOYSA-N",
"smiles": "CCNCc1cc(C(F)(F)F)ccc1-c1cc(CC#N)ccc1OC"
},
"children": [
{
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"molecule": {
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"inchikey": "QUSNBJAOOMFDIB-UHFFFAOYSA-N",
"smiles": "CCN"
},
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},
{
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"metadata": "{\"ID\":\"US20130158036A1;1424;1384337\",\"rsmi\":\"Br[c:12]1[c:13]([CH:14]=[O:15])[cH:16][c:17]([C:18]([F:19])([F:20])[F:21])[cH:22][cH:23]1.CC1(C)OB([c:11]2[c:3]([O:2][CH3:1])[cH:4][cH:5][c:6]([CH2:7][C:8]#[N:9])[cH:10]2)OC1(C)C>>[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([CH2:7][C:8]#[N:9])[cH:10][c:11]1-[c:12]1[c:13]([CH:14]=[O:15])[cH:16][c:17]([C:18]([F:19])([F:20])[F:21])[cH:22][cH:23]1\"}",
"molecule": {
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"inchikey": "BVXRRCKMVANQDI-UHFFFAOYSA-N",
"smiles": "COc1ccc(CC#N)cc1-c1ccc(C(F)(F)F)cc1C=O"
},
"children": [
{
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"metadata": "{\"ID\":\"US20130158036A1;1423;1384336\",\"rsmi\":\"Br[c:4]1[c:3]([O:2][CH3:1])[cH:20][cH:19][c:15]([CH2:16][C:17]#[N:18])[cH:14]1.CC1(C)OB([B:5]2[O:6][C:7]([CH3:8])([CH3:9])[C:10]([CH3:11])([CH3:12])[O:13]2)OC1(C)C>>[CH3:1][O:2][c:3]1[c:4]([B:5]2[O:6][C:7]([CH3:8])([CH3:9])[C:10]([CH3:11])([CH3:12])[O:13]2)[cH:14][c:15]([CH2:16][C:17]#[N:18])[cH:19][cH:20]1\"}",
"molecule": {
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},
"children": [
{
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{
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{
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"metadata": "{\"ID\":\"US20130158036A1;0543;1383947\",\"rsmi\":\"[OH:1][CH2:2][c:3]1[c:4]([Br:5])[cH:6][cH:7][c:8]([C:9]([F:10])([F:11])[F:12])[cH:13]1>CC#N.CCC[N+](CCC)(CCC)CCC.C[N+]1([O-])CCOCC1.ClCCl.O=[Ru](=O)(=O)O>[O:1]=[CH:2][c:3]1[c:4]([Br:5])[cH:6][cH:7][c:8]([C:9]([F:10])([F:11])[F:12])[cH:13]1\"}",
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{
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{
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}
}