Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCc1cc2c(=O)n(CC(=O)c3ccc(OCC4CC4)cc3)c(=O)n(Cc3ccc(-c4ccccc4C#N)cc3)c2s1
InChiKey
DHOMCAHYISEOKZ-UHFFFAOYSA-N
Route Signature
4cca53fa7b6ca6e0105da85b38234bd9de6e11320782a6f8f06267ca9add5c67
Synthesis route with 6 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_8d76d2a2b663a22900571742",
"signature": "4cca53fa7b6ca6e0105da85b38234bd9de6e11320782a6f8f06267ca9add5c67",
"contentHash": "ed95b31e216b8905a06396c72362fd1c60d27cbae6f6a78377a003fb3975ba0b",
"length": 6,
"isConvergent": false
},
"target": {
"id": "sa_4baf042e3be80a7463cde31d",
"benchmarkSetId": "f925e688d731a0ad4e3aa6a505df094f6d3ca64ce3facc312bc5f64731921b33",
"targetId": "n5-00173",
"moleculeId": "sa_66c4e03d759b1415ae15d8bc",
"smiles": "CCc1cc2c(=O)n(CC(=O)c3ccc(OCC4CC4)cc3)c(=O)n(Cc3ccc(-c4ccccc4C#N)cc3)c2s1",
"routeLength": 6,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_66c4e03d759b1415ae15d8bc",
"inchikey": "DHOMCAHYISEOKZ-UHFFFAOYSA-N",
"smiles": "CCc1cc2c(=O)n(CC(=O)c3ccc(OCC4CC4)cc3)c(=O)n(Cc3ccc(-c4ccccc4C#N)cc3)c2s1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "3589",
"routeId": "sa_8d76d2a2b663a22900571742",
"moleculeId": "sa_66c4e03d759b1415ae15d8bc",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_66c4e03d759b1415ae15d8bc",
"inchikey": "DHOMCAHYISEOKZ-UHFFFAOYSA-N",
"smiles": "CCc1cc2c(=O)n(CC(=O)c3ccc(OCC4CC4)cc3)c(=O)n(Cc3ccc(-c4ccccc4C#N)cc3)c2s1"
},
"smiles": "CCc1cc2c(=O)n(CC(=O)c3ccc(OCC4CC4)cc3)c(=O)n(Cc3ccc(-c4ccccc4C#N)cc3)c2s1",
"reactionStepId": "sa_feeb8c69072eea434dbc0dca",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US08501750B2;1188;1351470\",\"rsmi\":\"Br[CH2:35][CH:36]1[CH2:37][CH2:38]1.[CH3:1][CH2:2][c:3]1[cH:4][c:5]2[c:6]([s:7]1)[n:8]([CH2:9][c:10]1[cH:11][cH:12][c:13](-[c:14]3[cH:15][cH:16][cH:17][cH:18][c:19]3[C:20]#[N:21])[cH:22][cH:23]1)[c:24](=[O:25])[n:26]([CH2:27][C:28](=[O:29])[c:30]1[cH:31][cH:32][c:33]([OH:34])[cH:39][cH:40]1)[c:41]2=[O:42]>CCOC(C)=O.CN(C)C=O.O.O=C(O)O.[Cs+].[Cs+]>[CH3:1][CH2:2][c:3]1[cH:4][c:5]2[c:6]([s:7]1)[n:8]([CH2:9][c:10]1[cH:11][cH:12][c:13](-[c:14]3[cH:15][cH:16][cH:17][cH:18][c:19]3[C:20]#[N:21])[cH:22][cH:23]1)[c:24](=[O:25])[n:26]([CH2:27][C:28](=[O:29])[c:30]1[cH:31][cH:32][c:33]([O:34][CH2:35][CH:36]3[CH2:37][CH2:38]3)[cH:39][cH:40]1)[c:41]2=[O:42]\"},\"mapped_reaction_smiles\":\"Br[CH2:35][CH:36]1[CH2:37][CH2:38]1.[CH3:1][CH2:2][c:3]1[cH:4][c:5]2[c:6]([s:7]1)[n:8]([CH2:9][c:10]1[cH:11][cH:12][c:13](-[c:14]3[cH:15][cH:16][cH:17][cH:18][c:19]3[C:20]#[N:21])[cH:22][cH:23]1)[c:24](=[O:25])[n:26]([CH2:27][C:28](=[O:29])[c:30]1[cH:31][cH:32][c:33]([OH:34])[cH:39][cH:40]1)[c:41]2=[O:42]>CCOC(C)=O.CN(C)C=O.O.O=C(O)O.[Cs+].[Cs+]>[CH3:1][CH2:2][c:3]1[cH:4][c:5]2[c:6]([s:7]1)[n:8]([CH2:9][c:10]1[cH:11][cH:12][c:13](-[c:14]3[cH:15][cH:16][cH:17][cH:18][c:19]3[C:20]#[N:21])[cH:22][cH:23]1)[c:24](=[O:25])[n:26]([CH2:27][C:28](=[O:29])[c:30]1[cH:31][cH:32][c:33]([O:34][CH2:35][CH:36]3[CH2:37][CH2:38]3)[cH:39][cH:40]1)[c:41]2=[O:42]\"}",
"reactionStep": {
"id": "sa_feeb8c69072eea434dbc0dca",
"reactionHash": "2d6de011761836d47b6ad7dfb46a8a8fcff857ab1499401695a7b5bffce061fe"
},
"children": [
{
"id": "3590",
"routeId": "sa_8d76d2a2b663a22900571742",
"moleculeId": "sa_5a1d33ad6f42796c898036f4",
"parentId": "3589",
"isLeaf": true,
"molecule": {
"id": "sa_5a1d33ad6f42796c898036f4",
"inchikey": "AEILLAXRDHDKDY-UHFFFAOYSA-N",
"smiles": "BrCC1CC1"
},
"smiles": "BrCC1CC1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "3591",
"routeId": "sa_8d76d2a2b663a22900571742",
"moleculeId": "sa_145dbce83627a3d5c7d6d96e",
"parentId": "3589",
"isLeaf": false,
"molecule": {
"id": "sa_145dbce83627a3d5c7d6d96e",
"inchikey": "LGILTKTZWURYCG-UHFFFAOYSA-N",
"smiles": "CCc1cc2c(=O)n(CC(=O)c3ccc(O)cc3)c(=O)n(Cc3ccc(-c4ccccc4C#N)cc3)c2s1"
},
"smiles": "CCc1cc2c(=O)n(CC(=O)c3ccc(O)cc3)c(=O)n(Cc3ccc(-c4ccccc4C#N)cc3)c2s1",
"reactionStepId": "sa_8ef1673f25a6e4a39dd9b49c",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US08501750B2;1176;1351466\",\"rsmi\":\"C[O:34][c:33]1[cH:32][cH:31][c:30]([C:28]([CH2:27][n:26]2[c:24](=[O:25])[n:8]([CH2:9][c:10]3[cH:11][cH:12][c:13](-[c:14]4[cH:15][cH:16][cH:17][cH:18][c:19]4[C:20]#[N:21])[cH:22][cH:23]3)[c:6]3[c:5]([cH:4][c:3]([CH2:2][CH3:1])[s:7]3)[c:37]2=[O:38])=[O:29])[cH:36][cH:35]1>CCOC(C)=O.ClCCl.O>[CH3:1][CH2:2][c:3]1[cH:4][c:5]2[c:6]([s:7]1)[n:8]([CH2:9][c:10]1[cH:11][cH:12][c:13](-[c:14]3[cH:15][cH:16][cH:17][cH:18][c:19]3[C:20]#[N:21])[cH:22][cH:23]1)[c:24](=[O:25])[n:26]([CH2:27][C:28](=[O:29])[c:30]1[cH:31][cH:32][c:33]([OH:34])[cH:35][cH:36]1)[c:37]2=[O:38]\"},\"mapped_reaction_smiles\":\"C[O:34][c:33]1[cH:32][cH:31][c:30]([C:28]([CH2:27][n:26]2[c:24](=[O:25])[n:8]([CH2:9][c:10]3[cH:11][cH:12][c:13](-[c:14]4[cH:15][cH:16][cH:17][cH:18][c:19]4[C:20]#[N:21])[cH:22][cH:23]3)[c:6]3[c:5]([cH:4][c:3]([CH2:2][CH3:1])[s:7]3)[c:37]2=[O:38])=[O:29])[cH:36][cH:35]1>CCOC(C)=O.ClCCl.O>[CH3:1][CH2:2][c:3]1[cH:4][c:5]2[c:6]([s:7]1)[n:8]([CH2:9][c:10]1[cH:11][cH:12][c:13](-[c:14]3[cH:15][cH:16][cH:17][cH:18][c:19]3[C:20]#[N:21])[cH:22][cH:23]1)[c:24](=[O:25])[n:26]([CH2:27][C:28](=[O:29])[c:30]1[cH:31][cH:32][c:33]([OH:34])[cH:35][cH:36]1)[c:37]2=[O:38]\"}",
"reactionStep": {
"id": "sa_8ef1673f25a6e4a39dd9b49c",
"reactionHash": "b95d31abc0c09b10653b8bd4a241b5612c9fb14f23872b3e78ddd6c6948fbbb5"
},
"children": [
{
"id": "3592",
"routeId": "sa_8d76d2a2b663a22900571742",
"moleculeId": "sa_66de55ac68a510a58af7130f",
"parentId": "3591",
"isLeaf": false,
"molecule": {
"id": "sa_66de55ac68a510a58af7130f",
"inchikey": "BPVAQRFNMYNVGV-UHFFFAOYSA-N",
"smiles": "CCc1cc2c(=O)n(CC(=O)c3ccc(OC)cc3)c(=O)n(Cc3ccc(-c4ccccc4C#N)cc3)c2s1"
},
"smiles": "CCc1cc2c(=O)n(CC(=O)c3ccc(OC)cc3)c(=O)n(Cc3ccc(-c4ccccc4C#N)cc3)c2s1",
"reactionStepId": "sa_75545180a2f03fe3a730ba8f",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US08501750B2;1053;1351430\",\"rsmi\":\"Br[CH2:27][C:28](=[O:29])[c:30]1[cH:31][cH:32][c:33]([O:34][CH3:35])[cH:36][cH:37]1.[CH3:1][CH2:2][c:3]1[cH:4][c:5]2[c:6]([s:7]1)[n:8]([CH2:9][c:10]1[cH:11][cH:12][c:13](-[c:14]3[cH:15][cH:16][cH:17][cH:18][c:19]3[C:20]#[N:21])[cH:22][cH:23]1)[c:24](=[O:25])[nH:26][c:38]2=[O:39]>CN(C)C=O.ClC(Cl)Cl.[HH].[Na+]>[CH3:1][CH2:2][c:3]1[cH:4][c:5]2[c:6]([s:7]1)[n:8]([CH2:9][c:10]1[cH:11][cH:12][c:13](-[c:14]3[cH:15][cH:16][cH:17][cH:18][c:19]3[C:20]#[N:21])[cH:22][cH:23]1)[c:24](=[O:25])[n:26]([CH2:27][C:28](=[O:29])[c:30]1[cH:31][cH:32][c:33]([O:34][CH3:35])[cH:36][cH:37]1)[c:38]2=[O:39]\"},\"mapped_reaction_smiles\":\"Br[CH2:27][C:28](=[O:29])[c:30]1[cH:31][cH:32][c:33]([O:34][CH3:35])[cH:36][cH:37]1.[CH3:1][CH2:2][c:3]1[cH:4][c:5]2[c:6]([s:7]1)[n:8]([CH2:9][c:10]1[cH:11][cH:12][c:13](-[c:14]3[cH:15][cH:16][cH:17][cH:18][c:19]3[C:20]#[N:21])[cH:22][cH:23]1)[c:24](=[O:25])[nH:26][c:38]2=[O:39]>CN(C)C=O.ClC(Cl)Cl.[HH].[Na+]>[CH3:1][CH2:2][c:3]1[cH:4][c:5]2[c:6]([s:7]1)[n:8]([CH2:9][c:10]1[cH:11][cH:12][c:13](-[c:14]3[cH:15][cH:16][cH:17][cH:18][c:19]3[C:20]#[N:21])[cH:22][cH:23]1)[c:24](=[O:25])[n:26]([CH2:27][C:28](=[O:29])[c:30]1[cH:31][cH:32][c:33]([O:34][CH3:35])[cH:36][cH:37]1)[c:38]2=[O:39]\"}",
"reactionStep": {
"id": "sa_75545180a2f03fe3a730ba8f",
"reactionHash": "d91365949e3f815036e573c6ceff79b858b87181ecf9dcf0204c7fadc004c8ec"
},
"children": [
{
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"routeId": "sa_8d76d2a2b663a22900571742",
"moleculeId": "sa_075745b892b3d9046ac22f3f",
"parentId": "3592",
"isLeaf": false,
"molecule": {
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"inchikey": "HVZKPWIOVWZGKT-UHFFFAOYSA-N",
"smiles": "CCc1cc2c(=O)[nH]c(=O)n(Cc3ccc(-c4ccccc4C#N)cc3)c2s1"
},
"smiles": "CCc1cc2c(=O)[nH]c(=O)n(Cc3ccc(-c4ccccc4C#N)cc3)c2s1",
"reactionStepId": "sa_32f88a4c4950d6525db696a7",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US08501750B2;1050;1351429\",\"rsmi\":\"COc1ccc(C[n:26]2[c:24](=[O:25])[n:8]([CH2:9][c:10]3[cH:11][cH:12][c:13](-[c:14]4[cH:15][cH:16][cH:17][cH:18][c:19]4[C:20]#[N:21])[cH:22][cH:23]3)[c:6]3[c:5]([cH:4][c:3]([CH2:2][CH3:1])[s:7]3)[c:27]2=[O:28])c(OC)c1>Cc1ccccc1.O=C(O)C(F)(F)F>[CH3:1][CH2:2][c:3]1[cH:4][c:5]2[c:6]([s:7]1)[n:8]([CH2:9][c:10]1[cH:11][cH:12][c:13](-[c:14]3[cH:15][cH:16][cH:17][cH:18][c:19]3[C:20]#[N:21])[cH:22][cH:23]1)[c:24](=[O:25])[nH:26][c:27]2=[O:28]\"},\"mapped_reaction_smiles\":\"COc1ccc(C[n:26]2[c:24](=[O:25])[n:8]([CH2:9][c:10]3[cH:11][cH:12][c:13](-[c:14]4[cH:15][cH:16][cH:17][cH:18][c:19]4[C:20]#[N:21])[cH:22][cH:23]3)[c:6]3[c:5]([cH:4][c:3]([CH2:2][CH3:1])[s:7]3)[c:27]2=[O:28])c(OC)c1>Cc1ccccc1.O=C(O)C(F)(F)F>[CH3:1][CH2:2][c:3]1[cH:4][c:5]2[c:6]([s:7]1)[n:8]([CH2:9][c:10]1[cH:11][cH:12][c:13](-[c:14]3[cH:15][cH:16][cH:17][cH:18][c:19]3[C:20]#[N:21])[cH:22][cH:23]1)[c:24](=[O:25])[nH:26][c:27]2=[O:28]\"}",
"reactionStep": {
"id": "sa_32f88a4c4950d6525db696a7",
"reactionHash": "b663a02ebc5c96beef6c9101dfe5b66a6c26f5d5b07c24754ca1d26399b3f5d1"
},
"children": [
{
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"routeId": "sa_8d76d2a2b663a22900571742",
"moleculeId": "sa_f446350f12423ba6970314f0",
"parentId": "3593",
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"molecule": {
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"inchikey": "MMVCGHOCTKZJSL-UHFFFAOYSA-N",
"smiles": "CCc1cc2c(=O)n(Cc3ccc(OC)cc3OC)c(=O)n(Cc3ccc(-c4ccccc4C#N)cc3)c2s1"
},
"smiles": "CCc1cc2c(=O)n(Cc3ccc(OC)cc3OC)c(=O)n(Cc3ccc(-c4ccccc4C#N)cc3)c2s1",
"reactionStepId": "sa_8082b5e3d22632551f0ad5b2",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US08501750B2;1047;1351428\",\"rsmi\":\"Br[CH2:9][c:10]1[cH:11][cH:12][c:13](-[c:14]2[cH:15][cH:16][cH:17][cH:18][c:19]2[C:20]#[N:21])[cH:22][cH:23]1.[CH3:1][CH2:2][c:3]1[cH:4][c:5]2[c:6]([s:7]1)[nH:8][c:24](=[O:25])[n:26]([CH2:27][c:28]1[c:29]([O:30][CH3:31])[cH:32][c:33]([O:34][CH3:35])[cH:36][cH:37]1)[c:38]2=[O:39]>CC#N.O=C(O)O.[K+].[K+]>[CH3:1][CH2:2][c:3]1[cH:4][c:5]2[c:6]([s:7]1)[n:8]([CH2:9][c:10]1[cH:11][cH:12][c:13](-[c:14]3[cH:15][cH:16][cH:17][cH:18][c:19]3[C:20]#[N:21])[cH:22][cH:23]1)[c:24](=[O:25])[n:26]([CH2:27][c:28]1[c:29]([O:30][CH3:31])[cH:32][c:33]([O:34][CH3:35])[cH:36][cH:37]1)[c:38]2=[O:39]\"},\"mapped_reaction_smiles\":\"Br[CH2:9][c:10]1[cH:11][cH:12][c:13](-[c:14]2[cH:15][cH:16][cH:17][cH:18][c:19]2[C:20]#[N:21])[cH:22][cH:23]1.[CH3:1][CH2:2][c:3]1[cH:4][c:5]2[c:6]([s:7]1)[nH:8][c:24](=[O:25])[n:26]([CH2:27][c:28]1[c:29]([O:30][CH3:31])[cH:32][c:33]([O:34][CH3:35])[cH:36][cH:37]1)[c:38]2=[O:39]>CC#N.O=C(O)O.[K+].[K+]>[CH3:1][CH2:2][c:3]1[cH:4][c:5]2[c:6]([s:7]1)[n:8]([CH2:9][c:10]1[cH:11][cH:12][c:13](-[c:14]3[cH:15][cH:16][cH:17][cH:18][c:19]3[C:20]#[N:21])[cH:22][cH:23]1)[c:24](=[O:25])[n:26]([CH2:27][c:28]1[c:29]([O:30][CH3:31])[cH:32][c:33]([O:34][CH3:35])[cH:36][cH:37]1)[c:38]2=[O:39]\"}",
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"smiles": "N#Cc1ccccc1-c1ccc(CBr)cc1"
},
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},
{
"id": "3596",
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"moleculeId": "sa_ef8f41715cdad28bb7e9ff9a",
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"molecule": {
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"inchikey": "PCLQOVBHAXZWSG-UHFFFAOYSA-N",
"smiles": "CCc1cc2c(=O)n(Cc3ccc(OC)cc3OC)c(=O)[nH]c2s1"
},
"smiles": "CCc1cc2c(=O)n(Cc3ccc(OC)cc3OC)c(=O)[nH]c2s1",
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