Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)(C)[C@@H](CS(C)(=O)=O)Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F
InChiKey
IVAKVHLWFYMRRP-CQSZACIVSA-N
Route Signature
09418f56bcc20b302d096d5ab319a8cba99d96c68df51c0b9ddb77a1bf3dccc5
Synthesis route with 8 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_cbeccf82219d2ab1b64f1b35",
"signature": "09418f56bcc20b302d096d5ab319a8cba99d96c68df51c0b9ddb77a1bf3dccc5",
"contentHash": "1db8df2e1ea2a3a448a681abd1c3603d404bb08746ed53c0d9f1e759678e9355",
"length": 8,
"isConvergent": false
},
"target": {
"id": "sa_1bf30fda894cb136c2baa6eb",
"benchmarkSetId": "a82783729b577c36f2e09a2b6fdd55ae9542aed5546571d67ef9cb74dc21f70a",
"targetId": "n1-00001",
"moleculeId": "sa_b3471c18e426b9dd145a6947",
"smiles": "CC(C)(C)[C@@H](CS(C)(=O)=O)Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F",
"routeLength": 8,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_b3471c18e426b9dd145a6947",
"inchikey": "IVAKVHLWFYMRRP-CQSZACIVSA-N",
"smiles": "CC(C)(C)[C@@H](CS(C)(=O)=O)Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "16770",
"routeId": "sa_cbeccf82219d2ab1b64f1b35",
"moleculeId": "sa_b3471c18e426b9dd145a6947",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_b3471c18e426b9dd145a6947",
"inchikey": "IVAKVHLWFYMRRP-CQSZACIVSA-N",
"smiles": "CC(C)(C)[C@@H](CS(C)(=O)=O)Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F"
},
"smiles": "CC(C)(C)[C@@H](CS(C)(=O)=O)Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F",
"reactionStepId": "sa_21c2505f1e7ad752cdea2111",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20140094473A1;0415;1510303\",\"rsmi\":\"Cc1ccc(S(=O)(=O)[n:17]2[cH:16][c:15](-[c:14]3[n:13][c:12]([NH:11][C@@H:5]([C:2]([CH3:1])([CH3:3])[CH3:4])[CH2:6][S:7]([CH3:8])(=[O:9])=[O:10])[c:27]([F:28])[cH:26][n:25]3)[c:24]3[c:18]2[n:19][cH:20][c:21]([F:22])[cH:23]3)cc1>C1CCOC1.CO.Cl.N.[Na+]>[CH3:1][C:2]([CH3:3])([CH3:4])[C@@H:5]([CH2:6][S:7]([CH3:8])(=[O:9])=[O:10])[NH:11][c:12]1[n:13][c:14](-[c:15]2[cH:16][nH:17][c:18]3[n:19][cH:20][c:21]([F:22])[cH:23][c:24]23)[n:25][cH:26][c:27]1[F:28]\"},\"mapped_reaction_smiles\":\"Cc1ccc(S(=O)(=O)[n:17]2[cH:16][c:15](-[c:14]3[n:13][c:12]([NH:11][C@@H:5]([C:2]([CH3:1])([CH3:3])[CH3:4])[CH2:6][S:7]([CH3:8])(=[O:9])=[O:10])[c:27]([F:28])[cH:26][n:25]3)[c:24]3[c:18]2[n:19][cH:20][c:21]([F:22])[cH:23]3)cc1>C1CCOC1.CO.Cl.N.[Na+]>[CH3:1][C:2]([CH3:3])([CH3:4])[C@@H:5]([CH2:6][S:7]([CH3:8])(=[O:9])=[O:10])[NH:11][c:12]1[n:13][c:14](-[c:15]2[cH:16][nH:17][c:18]3[n:19][cH:20][c:21]([F:22])[cH:23][c:24]23)[n:25][cH:26][c:27]1[F:28]\"}",
"reactionStep": {
"id": "sa_21c2505f1e7ad752cdea2111",
"reactionHash": "22bd8d66ee68ae68120e88a20081a9d44a6e1d0abb4b45be43ffdd21beb56442"
},
"children": [
{
"id": "16771",
"routeId": "sa_cbeccf82219d2ab1b64f1b35",
"moleculeId": "sa_02e8ed2674904e13564ea22a",
"parentId": "16770",
"isLeaf": false,
"molecule": {
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"inchikey": "BYRRRVGVJQXRHJ-OAQYLSRUSA-N",
"smiles": "Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(N[C@H](CS(C)(=O)=O)C(C)(C)C)n3)c3cc(F)cnc32)cc1"
},
"smiles": "Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(N[C@H](CS(C)(=O)=O)C(C)(C)C)n3)c3cc(F)cnc32)cc1",
"reactionStepId": "sa_d36f89d27ec6900f5e89c915",
"template": null,
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"reactionStep": {
"id": "sa_d36f89d27ec6900f5e89c915",
"reactionHash": "c58e2dd4773d4784405707e862fcca709e7804af5a926cbebf5889fd9b679745"
},
"children": [
{
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"routeId": "sa_cbeccf82219d2ab1b64f1b35",
"moleculeId": "sa_930c2d88bb34f124a140e94d",
"parentId": "16771",
"isLeaf": false,
"molecule": {
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"inchikey": "LLXFXTYIUJKMBA-MRVPVSSYSA-N",
"smiles": "CC(C)(C)[C@@H](CS(C)(=O)=O)Nc1nc(Cl)ncc1F"
},
"smiles": "CC(C)(C)[C@@H](CS(C)(=O)=O)Nc1nc(Cl)ncc1F",
"reactionStepId": "sa_1161aabfb20ac62e0e98d5b7",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20140094473A1;0413;1510301\",\"rsmi\":\"[CH3:1][C:2]([CH3:3])([CH3:4])[C@@H:5]([CH2:6][S:7][CH3:8])[NH:11][c:12]1[n:13][c:14]([Cl:15])[n:16][cH:17][c:18]1[F:19].OS(O[OH:10])=[O:9]>CO.O.[K+]>[CH3:1][C:2]([CH3:3])([CH3:4])[C@@H:5]([CH2:6][S:7]([CH3:8])(=[O:9])=[O:10])[NH:11][c:12]1[n:13][c:14]([Cl:15])[n:16][cH:17][c:18]1[F:19]\"},\"mapped_reaction_smiles\":\"[CH3:1][C:2]([CH3:3])([CH3:4])[C@@H:5]([CH2:6][S:7][CH3:8])[NH:11][c:12]1[n:13][c:14]([Cl:15])[n:16][cH:17][c:18]1[F:19].OS(O[OH:10])=[O:9]>CO.O.[K+]>[CH3:1][C:2]([CH3:3])([CH3:4])[C@@H:5]([CH2:6][S:7]([CH3:8])(=[O:9])=[O:10])[NH:11][c:12]1[n:13][c:14]([Cl:15])[n:16][cH:17][c:18]1[F:19]\"}",
"reactionStep": {
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"reactionHash": "4df79c7055f6969f67c05435b5e44c15edb126438b79f1ec1f1a1cd8914ec434"
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"children": [
{
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"parentId": "16772",
"isLeaf": true,
"molecule": {
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"inchikey": "AYSIGUCDFZQVQT-UHFFFAOYSA-N",
"smiles": "O=S(O)OO"
},
"smiles": "O=S(O)OO",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "16774",
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"moleculeId": "sa_719253d1104d9b5a54831078",
"parentId": "16772",
"isLeaf": false,
"molecule": {
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"inchikey": "SPMAUDSBFHMZDG-MRVPVSSYSA-N",
"smiles": "CSC[C@@H](Nc1nc(Cl)ncc1F)C(C)(C)C"
},
"smiles": "CSC[C@@H](Nc1nc(Cl)ncc1F)C(C)(C)C",
"reactionStepId": "sa_174e42aa505f88ffec5e37a6",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20140094473A1;0412;1510300\",\"rsmi\":\"I[CH3:1].[SH:2][CH2:3][C@@H:4]([NH:5][c:6]1[n:7][c:8]([Cl:9])[n:10][cH:11][c:12]1[F:13])[C:14]([CH3:15])([CH3:16])[CH3:17]>CC(C)=O.O=C(O)O.[K+].[K+]>[CH3:1][S:2][CH2:3][C@@H:4]([NH:5][c:6]1[n:7][c:8]([Cl:9])[n:10][cH:11][c:12]1[F:13])[C:14]([CH3:15])([CH3:16])[CH3:17]\"},\"mapped_reaction_smiles\":\"I[CH3:1].[SH:2][CH2:3][C@@H:4]([NH:5][c:6]1[n:7][c:8]([Cl:9])[n:10][cH:11][c:12]1[F:13])[C:14]([CH3:15])([CH3:16])[CH3:17]>CC(C)=O.O=C(O)O.[K+].[K+]>[CH3:1][S:2][CH2:3][C@@H:4]([NH:5][c:6]1[n:7][c:8]([Cl:9])[n:10][cH:11][c:12]1[F:13])[C:14]([CH3:15])([CH3:16])[CH3:17]\"}",
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"moleculeId": "sa_0b4f5459d7601eee815ef9d2",
"parentId": "16774",
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"molecule": {
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},
"smiles": "CC(C)(C)[C@@H](CS)Nc1nc(Cl)ncc1F",
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"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20140094473A1;0411;1510299\",\"rsmi\":\"CC(=O)[S:7][CH2:6][C@H:5]([C:2]([CH3:1])([CH3:3])[CH3:4])[NH:8][c:9]1[n:10][c:11]([Cl:12])[n:13][cH:14][c:15]1[F:16]>CO.CO.[Na+]>[CH3:1][C:2]([CH3:3])([CH3:4])[C@@H:5]([CH2:6][SH:7])[NH:8][c:9]1[n:10][c:11]([Cl:12])[n:13][cH:14][c:15]1[F:16]\"},\"mapped_reaction_smiles\":\"CC(=O)[S:7][CH2:6][C@H:5]([C:2]([CH3:1])([CH3:3])[CH3:4])[NH:8][c:9]1[n:10][c:11]([Cl:12])[n:13][cH:14][c:15]1[F:16]>CO.CO.[Na+]>[CH3:1][C:2]([CH3:3])([CH3:4])[C@@H:5]([CH2:6][SH:7])[NH:8][c:9]1[n:10][c:11]([Cl:12])[n:13][cH:14][c:15]1[F:16]\"}",
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"metadata": "{\"annotations\":{\"ID\":\"US20140094473A1;0410;1510298\",\"rsmi\":\"CS(=O)(=O)O[CH2:5][C@@H:6]([NH:7][c:8]1[n:9][c:10]([Cl:11])[n:12][cH:13][c:14]1[F:15])[C:16]([CH3:17])([CH3:18])[CH3:19].[CH3:1][C:2]([OH:3])=[S:4]>CN(C)C=O.O.[K+]>[CH3:1][C:2](=[O:3])[S:4][CH2:5][C@@H:6]([NH:7][c:8]1[n:9][c:10]([Cl:11])[n:12][cH:13][c:14]1[F:15])[C:16]([CH3:17])([CH3:18])[CH3:19]\"},\"mapped_reaction_smiles\":\"CS(=O)(=O)O[CH2:5][C@@H:6]([NH:7][c:8]1[n:9][c:10]([Cl:11])[n:12][cH:13][c:14]1[F:15])[C:16]([CH3:17])([CH3:18])[CH3:19].[CH3:1][C:2]([OH:3])=[S:4]>CN(C)C=O.O.[K+]>[CH3:1][C:2](=[O:3])[S:4][CH2:5][C@@H:6]([NH:7][c:8]1[n:9][c:10]([Cl:11])[n:12][cH:13][c:14]1[F:15])[C:16]([CH3:17])([CH3:18])[CH3:19]\"}",
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{
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