Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1c(CCCN2CC3C(C2)C3(C)c2cccc(NS(C)(=O)=O)c2)[nH]c2ccc(F)cc12
InChiKey
RFGOVLNNFKWXIK-UHFFFAOYSA-N
Route Signature
693e1c5f1e41ac679a08938a1f710f2f301955d5d28690f2ab606169ef746487
Synthesis route with 7 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0b2v04k37qdd3wo85web",
"signature": "693e1c5f1e41ac679a08938a1f710f2f301955d5d28690f2ab606169ef746487",
"length": 7,
"isConvergent": false
},
"target": {
"id": "cmisc0b2v04k27qdddxvxzivw",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-00050",
"moleculeId": "togw2gu1m0syerob2ajlqh5o",
"routeLength": 7,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "togw2gu1m0syerob2ajlqh5o",
"inchikey": "RFGOVLNNFKWXIK-UHFFFAOYSA-N",
"smiles": "Cc1c(CCCN2CC3C(C2)C3(C)c2cccc(NS(C)(=O)=O)c2)[nH]c2ccc(F)cc12"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0b2w04k47qddk2b8eq1e",
"routeId": "cmisc0b2v04k37qdd3wo85web",
"moleculeId": "togw2gu1m0syerob2ajlqh5o",
"parentId": null,
"reactionStepId": "ximedxi3me48o5lstrc5o4b7",
"isLeaf": false,
"molecule": {
"id": "togw2gu1m0syerob2ajlqh5o",
"inchikey": "RFGOVLNNFKWXIK-UHFFFAOYSA-N",
"smiles": "Cc1c(CCCN2CC3C(C2)C3(C)c2cccc(NS(C)(=O)=O)c2)[nH]c2ccc(F)cc12"
},
"reactionStep": {
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"reactionHash": "5ffd8a9dc1da786f08a02be8974b8ccb67857cc4da138ff0cd9b93b031441f0b",
"template": null,
"metadata": "{\"ID\":\"US20030013875A1;0703;57291\",\"rsmi\":\"O=[C:6]([CH2:5][CH2:4][c:3]1[c:2]([CH3:1])[c:32]2[c:26]([nH:25]1)[cH:27][cH:28][c:29]([F:30])[cH:31]2)[N:7]1[CH2:8][CH:9]2[CH:10]([CH2:11]1)[C:12]2([CH3:13])[c:14]1[cH:15][cH:16][cH:17][c:18]([NH:19][S:20]([CH3:21])(=[O:22])=[O:23])[cH:24]1>C1CCOC1.CCOC(C)=O.O.O=C(O)O.[Al+3].[HH].[HH].[HH].[HH].[Li+].[Na+]>[CH3:1][c:2]1[c:3]([CH2:4][CH2:5][CH2:6][N:7]2[CH2:8][CH:9]3[CH:10]([CH2:11]2)[C:12]3([CH3:13])[c:14]2[cH:15][cH:16][cH:17][c:18]([NH:19][S:20]([CH3:21])(=[O:22])=[O:23])[cH:24]2)[nH:25][c:26]2[cH:27][cH:28][c:29]([F:30])[cH:31][c:32]12\"}"
},
"children": [
{
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"parentId": "cmisc0b2w04k47qddk2b8eq1e",
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"isLeaf": false,
"molecule": {
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"inchikey": "TYLDXEQZODIDQV-UHFFFAOYSA-N",
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},
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"template": null,
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},
"children": [
{
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"isLeaf": false,
"molecule": {
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"inchikey": "HXNFBHSHHRXNAR-UHFFFAOYSA-N",
"smiles": "CC1(c2cccc(NS(C)(=O)=O)c2)C2CNCC21"
},
"reactionStep": {
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"reactionHash": "1ced5316fdc5dba2d298c1acefcc3d3ee60d59803b7f1da845659d844c5d4038",
"template": null,
"metadata": "{\"ID\":\"US20030013875A1;0938;57346\",\"rsmi\":\"C=CC[N:16]1[CH2:15][CH:14]2[C:2]([CH3:1])([c:3]3[cH:4][cH:5][cH:6][c:7]([NH:8][S:9]([CH3:10])(=[O:11])=[O:12])[cH:13]3)[CH:18]2[CH2:17]1>ClCCl.c1ccc([PH](c2ccccc2)(c2ccccc2)[Pd]([PH](c2ccccc2)(c2ccccc2)c2ccccc2)([PH](c2ccccc2)(c2ccccc2)c2ccccc2)[PH](c2ccccc2)(c2ccccc2)c2ccccc2)cc1>[CH3:1][C:2]1([c:3]2[cH:4][cH:5][cH:6][c:7]([NH:8][S:9]([CH3:10])(=[O:11])=[O:12])[cH:13]2)[CH:14]2[CH2:15][NH:16][CH2:17][CH:18]12\"}"
},
"children": [
{
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"moleculeId": "zrga71u487x5o3uphqeveaz0",
"parentId": "cmisc0b2x04k67qddegu0i485",
"reactionStepId": "b8fwaq67lr0c38qkg45p80li",
"isLeaf": false,
"molecule": {
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"inchikey": "FWRDVYVXDYNTJJ-UHFFFAOYSA-N",
"smiles": "C=CCN1CC2C(C1)C2(C)c1cccc(NS(C)(=O)=O)c1"
},
"reactionStep": {
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"reactionHash": "09314169918b5529681ce911ebd20b2cc38f37fea73f8c8e5d610a07e9dbb322",
"template": null,
"metadata": "{\"ID\":\"US20030013875A1;0461;57263\",\"rsmi\":\"Cl[S:17]([CH3:18])(=[O:19])=[O:20].[CH2:1]=[CH:2][CH2:3][N:4]1[CH2:5][CH:6]2[CH:7]([CH2:8]1)[C:9]2([CH3:10])[c:11]1[cH:12][cH:13][cH:14][c:15]([NH2:16])[cH:21]1>c1ccncc1>[CH2:1]=[CH:2][CH2:3][N:4]1[CH2:5][CH:6]2[CH:7]([CH2:8]1)[C:9]2([CH3:10])[c:11]1[cH:12][cH:13][cH:14][c:15]([NH:16][S:17]([CH3:18])(=[O:19])=[O:20])[cH:21]1\"}"
},
"children": [
{
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"moleculeId": "ba9rn03e4ps93ehsp2ozyovk",
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"molecule": {
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"smiles": "C=CCN1CC2C(C1)C2(C)c1cccc(N)c1"
},
"reactionStep": {
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"template": null,
"metadata": "{\"ID\":\"US20030013875A1;0935;57345\",\"rsmi\":\"O=[C:8]1[N:4]([CH2:3][CH:2]=[CH2:1])[CH2:5][CH:6]2[CH:7]1[C:9]2([CH3:10])[c:11]1[cH:12][cH:13][cH:14][c:15]([NH2:16])[cH:17]1>C1CCOC1.[Al+3].[HH].[HH].[HH].[HH].[Li+]>[CH2:1]=[CH:2][CH2:3][N:4]1[CH2:5][CH:6]2[CH:7]([CH2:8]1)[C:9]2([CH3:10])[c:11]1[cH:12][cH:13][cH:14][c:15]([NH2:16])[cH:17]1\"}"
},
"children": [
{
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"smiles": "C=CCN1CC2C(C1=O)C2(C)c1cccc(N)c1"
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"metadata": "{\"ID\":\"US20030013875A1;0932;57344\",\"rsmi\":\"O=[N+:15]([O-])[c:14]1[cH:13][c:12]([C:10]2([CH3:11])[CH:6]3[CH2:5][N:4]([CH2:3][CH:2]=[CH2:1])[C:8](=[O:9])[CH:7]32)[cH:18][cH:17][cH:16]1>CCO.O.[Ca+2].Cl.Cl.[Fe]>[CH2:1]=[CH:2][CH2:3][N:4]1[CH2:5][CH:6]2[CH:7]([C:8]1=[O:9])[C:10]2([CH3:11])[c:12]1[cH:13][c:14]([NH2:15])[cH:16][cH:17][cH:18]1\"}"
},
"children": [
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{
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{
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{
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}
}