Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1nc(C(=O)Nc2cc(Oc3ccc4nc(NC(=O)C5CC5)nn4c3)ccc2C)c(C)s1
InChiKey
SWUDPXGCVRTYPR-UHFFFAOYSA-N
Route Signature
ad660f22ff56748eab01a1b497e4456b06aebe3f59c1879efed902ae5326cf3b
Synthesis route with 8 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_1ad09399e1d686519b592f13",
"signature": "ad660f22ff56748eab01a1b497e4456b06aebe3f59c1879efed902ae5326cf3b",
"contentHash": "9b41bf417ef02ed3ef6f5f6bc8e3aa01d72a265f4bfed206861ea85261f79d65",
"length": 8,
"isConvergent": false
},
"target": {
"id": "sa_9240f135b53afa3e113b1af6",
"benchmarkSetId": "a82783729b577c36f2e09a2b6fdd55ae9542aed5546571d67ef9cb74dc21f70a",
"targetId": "n5-00130",
"moleculeId": "sa_a5bce2f61143e9e833b348cf",
"smiles": "Cc1nc(C(=O)Nc2cc(Oc3ccc4nc(NC(=O)C5CC5)nn4c3)ccc2C)c(C)s1",
"routeLength": 8,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_a5bce2f61143e9e833b348cf",
"inchikey": "SWUDPXGCVRTYPR-UHFFFAOYSA-N",
"smiles": "Cc1nc(C(=O)Nc2cc(Oc3ccc4nc(NC(=O)C5CC5)nn4c3)ccc2C)c(C)s1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "17765",
"routeId": "sa_1ad09399e1d686519b592f13",
"moleculeId": "sa_a5bce2f61143e9e833b348cf",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_a5bce2f61143e9e833b348cf",
"inchikey": "SWUDPXGCVRTYPR-UHFFFAOYSA-N",
"smiles": "Cc1nc(C(=O)Nc2cc(Oc3ccc4nc(NC(=O)C5CC5)nn4c3)ccc2C)c(C)s1"
},
"smiles": "Cc1nc(C(=O)Nc2cc(Oc3ccc4nc(NC(=O)C5CC5)nn4c3)ccc2C)c(C)s1",
"reactionStepId": "sa_d914804026491263e47f2477",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20090163488A1;0888;727896\",\"rsmi\":\"O[C:5]([c:4]1[n:3][c:2]([CH3:1])[s:33][c:31]1[CH3:32])=[O:6].[NH2:7][c:8]1[c:9]([CH3:10])[cH:11][cH:12][c:13]([O:14][c:15]2[cH:16][n:17]3[n:18][c:19]([NH:20][C:21](=[O:22])[CH:23]4[CH2:24][CH2:25]4)[n:26][c:27]3[cH:28][cH:29]2)[cH:30]1>C1CCOC1.CN(C)C=O.O=C(O)O.O=S(Cl)Cl.[Na+]>[CH3:1][c:2]1[n:3][c:4]([C:5](=[O:6])[NH:7][c:8]2[c:9]([CH3:10])[cH:11][cH:12][c:13]([O:14][c:15]3[cH:16][n:17]4[n:18][c:19]([NH:20][C:21](=[O:22])[CH:23]5[CH2:24][CH2:25]5)[n:26][c:27]4[cH:28][cH:29]3)[cH:30]2)[c:31]([CH3:32])[s:33]1\"},\"mapped_reaction_smiles\":\"O[C:5]([c:4]1[n:3][c:2]([CH3:1])[s:33][c:31]1[CH3:32])=[O:6].[NH2:7][c:8]1[c:9]([CH3:10])[cH:11][cH:12][c:13]([O:14][c:15]2[cH:16][n:17]3[n:18][c:19]([NH:20][C:21](=[O:22])[CH:23]4[CH2:24][CH2:25]4)[n:26][c:27]3[cH:28][cH:29]2)[cH:30]1>C1CCOC1.CN(C)C=O.O=C(O)O.O=S(Cl)Cl.[Na+]>[CH3:1][c:2]1[n:3][c:4]([C:5](=[O:6])[NH:7][c:8]2[c:9]([CH3:10])[cH:11][cH:12][c:13]([O:14][c:15]3[cH:16][n:17]4[n:18][c:19]([NH:20][C:21](=[O:22])[CH:23]5[CH2:24][CH2:25]5)[n:26][c:27]4[cH:28][cH:29]3)[cH:30]2)[c:31]([CH3:32])[s:33]1\"}",
"reactionStep": {
"id": "sa_d914804026491263e47f2477",
"reactionHash": "a3eccbedcefd287f9a079ef58baff2c8c5db629f338504245252b5a55ec9c1c2"
},
"children": [
{
"id": "17766",
"routeId": "sa_1ad09399e1d686519b592f13",
"moleculeId": "sa_7dcff1c614dcaddfff08a32a",
"parentId": "17765",
"isLeaf": true,
"molecule": {
"id": "sa_7dcff1c614dcaddfff08a32a",
"inchikey": "AFHYBEFNQLGRFV-UHFFFAOYSA-N",
"smiles": "Cc1nc(C(=O)O)c(C)s1"
},
"smiles": "Cc1nc(C(=O)O)c(C)s1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "17767",
"routeId": "sa_1ad09399e1d686519b592f13",
"moleculeId": "sa_ae48c37b997ef0ae53bd1f52",
"parentId": "17765",
"isLeaf": false,
"molecule": {
"id": "sa_ae48c37b997ef0ae53bd1f52",
"inchikey": "OMCIQVDROSCGPY-UHFFFAOYSA-N",
"smiles": "Cc1ccc(Oc2ccc3nc(NC(=O)C4CC4)nn3c2)cc1N"
},
"smiles": "Cc1ccc(Oc2ccc3nc(NC(=O)C4CC4)nn3c2)cc1N",
"reactionStepId": "sa_ede9ed78f0f4a1dcaac84619",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20090163488A1;0879;727893\",\"rsmi\":\"CC(C)(C)OC(=O)[NH:4][c:3]1[c:2]([CH3:1])[cH:24][cH:23][c:6]([O:7][c:8]2[cH:9][n:10]3[n:11][c:12]([NH:13][C:14](=[O:15])[CH:16]4[CH2:17][CH2:18]4)[n:19][c:20]3[cH:21][cH:22]2)[cH:5]1>O=C(O)C(F)(F)F>[CH3:1][c:2]1[c:3]([NH2:4])[cH:5][c:6]([O:7][c:8]2[cH:9][n:10]3[n:11][c:12]([NH:13][C:14](=[O:15])[CH:16]4[CH2:17][CH2:18]4)[n:19][c:20]3[cH:21][cH:22]2)[cH:23][cH:24]1\"},\"mapped_reaction_smiles\":\"CC(C)(C)OC(=O)[NH:4][c:3]1[c:2]([CH3:1])[cH:24][cH:23][c:6]([O:7][c:8]2[cH:9][n:10]3[n:11][c:12]([NH:13][C:14](=[O:15])[CH:16]4[CH2:17][CH2:18]4)[n:19][c:20]3[cH:21][cH:22]2)[cH:5]1>O=C(O)C(F)(F)F>[CH3:1][c:2]1[c:3]([NH2:4])[cH:5][c:6]([O:7][c:8]2[cH:9][n:10]3[n:11][c:12]([NH:13][C:14](=[O:15])[CH:16]4[CH2:17][CH2:18]4)[n:19][c:20]3[cH:21][cH:22]2)[cH:23][cH:24]1\"}",
"reactionStep": {
"id": "sa_ede9ed78f0f4a1dcaac84619",
"reactionHash": "3801ac9afa5112e5da9a122be95d0dfcb449b0b094ea837fcfe8105acf8a0cb1"
},
"children": [
{
"id": "17768",
"routeId": "sa_1ad09399e1d686519b592f13",
"moleculeId": "sa_87e5f8468ed01303c6dec973",
"parentId": "17767",
"isLeaf": false,
"molecule": {
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"inchikey": "SGCZTCOQBXUNPD-UHFFFAOYSA-N",
"smiles": "Cc1ccc(Oc2ccc3nc(NC(=O)C4CC4)nn3c2)cc1NC(=O)OC(C)(C)C"
},
"smiles": "Cc1ccc(Oc2ccc3nc(NC(=O)C4CC4)nn3c2)cc1NC(=O)OC(C)(C)C",
"reactionStepId": "sa_a96decf3c090597f329dc6d6",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20090163488A1;0876;727892\",\"rsmi\":\"Cl[C:21](=[O:22])[CH:23]1[CH2:24][CH2:25]1.[CH3:1][c:2]1[c:3]([NH:4][C:5](=[O:6])[O:7][C:8]([CH3:9])([CH3:10])[CH3:11])[cH:12][c:13]([O:14][c:15]2[cH:16][n:17]3[n:18][c:19]([NH2:20])[n:26][c:27]3[cH:28][cH:29]2)[cH:30][cH:31]1>CC(=O)N(C)C.O=C(O)O.[Na+]>[CH3:1][c:2]1[c:3]([NH:4][C:5](=[O:6])[O:7][C:8]([CH3:9])([CH3:10])[CH3:11])[cH:12][c:13]([O:14][c:15]2[cH:16][n:17]3[n:18][c:19]([NH:20][C:21](=[O:22])[CH:23]4[CH2:24][CH2:25]4)[n:26][c:27]3[cH:28][cH:29]2)[cH:30][cH:31]1\"},\"mapped_reaction_smiles\":\"Cl[C:21](=[O:22])[CH:23]1[CH2:24][CH2:25]1.[CH3:1][c:2]1[c:3]([NH:4][C:5](=[O:6])[O:7][C:8]([CH3:9])([CH3:10])[CH3:11])[cH:12][c:13]([O:14][c:15]2[cH:16][n:17]3[n:18][c:19]([NH2:20])[n:26][c:27]3[cH:28][cH:29]2)[cH:30][cH:31]1>CC(=O)N(C)C.O=C(O)O.[Na+]>[CH3:1][c:2]1[c:3]([NH:4][C:5](=[O:6])[O:7][C:8]([CH3:9])([CH3:10])[CH3:11])[cH:12][c:13]([O:14][c:15]2[cH:16][n:17]3[n:18][c:19]([NH:20][C:21](=[O:22])[CH:23]4[CH2:24][CH2:25]4)[n:26][c:27]3[cH:28][cH:29]2)[cH:30][cH:31]1\"}",
"reactionStep": {
"id": "sa_a96decf3c090597f329dc6d6",
"reactionHash": "2d1963f69561833a0a3c8d052a22201d6862f176d7c19e794fdd12364e15132f"
},
"children": [
{
"id": "17769",
"routeId": "sa_1ad09399e1d686519b592f13",
"moleculeId": "sa_9d4e6a2e2e5b129dc6feeeee",
"parentId": "17768",
"isLeaf": false,
"molecule": {
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"inchikey": "ROJNEBBISZMCTJ-UHFFFAOYSA-N",
"smiles": "Cc1ccc(Oc2ccc3nc(N)nn3c2)cc1NC(=O)OC(C)(C)C"
},
"smiles": "Cc1ccc(Oc2ccc3nc(N)nn3c2)cc1NC(=O)OC(C)(C)C",
"reactionStepId": "sa_1b7257e6eee2328a5c1dc570",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20090163488A1;0873;727891\",\"rsmi\":\"CCOC(=O)[NH:20][C:19](=S)[NH:21][c:22]1[n:17][cH:16][c:15]([O:14][c:13]2[cH:12][c:3]([NH:4][C:5](=[O:6])[O:7][C:8]([CH3:9])([CH3:10])[CH3:11])[c:2]([CH3:1])[cH:26][cH:25]2)[cH:24][cH:23]1.O[NH2:18]>CCN(C(C)C)C(C)C.CCO.CO.Cl>[CH3:1][c:2]1[c:3]([NH:4][C:5](=[O:6])[O:7][C:8]([CH3:9])([CH3:10])[CH3:11])[cH:12][c:13]([O:14][c:15]2[cH:16][n:17]3[n:18][c:19]([NH2:20])[n:21][c:22]3[cH:23][cH:24]2)[cH:25][cH:26]1\"},\"mapped_reaction_smiles\":\"CCOC(=O)[NH:20][C:19](=S)[NH:21][c:22]1[n:17][cH:16][c:15]([O:14][c:13]2[cH:12][c:3]([NH:4][C:5](=[O:6])[O:7][C:8]([CH3:9])([CH3:10])[CH3:11])[c:2]([CH3:1])[cH:26][cH:25]2)[cH:24][cH:23]1.O[NH2:18]>CCN(C(C)C)C(C)C.CCO.CO.Cl>[CH3:1][c:2]1[c:3]([NH:4][C:5](=[O:6])[O:7][C:8]([CH3:9])([CH3:10])[CH3:11])[cH:12][c:13]([O:14][c:15]2[cH:16][n:17]3[n:18][c:19]([NH2:20])[n:21][c:22]3[cH:23][cH:24]2)[cH:25][cH:26]1\"}",
"reactionStep": {
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"reactionHash": "b8eb7d3ef498fd283dc6701cac3db4288727fa8d682b70cebbb64fb85c1c3562"
},
"children": [
{
"id": "17770",
"routeId": "sa_1ad09399e1d686519b592f13",
"moleculeId": "sa_04a18e3f07bde82ca29399ee",
"parentId": "17769",
"isLeaf": true,
"molecule": {
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"inchikey": "AVXURJPOCDRRFD-UHFFFAOYSA-N",
"smiles": "NO"
},
"smiles": "NO",
"reactionStepId": null,
"template": null,
"metadata": null,
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"children": []
},
{
"id": "17771",
"routeId": "sa_1ad09399e1d686519b592f13",
"moleculeId": "sa_3b9a2596f5b82d9453f80f86",
"parentId": "17769",
"isLeaf": false,
"molecule": {
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"inchikey": "BFZRDBUNZATWAV-UHFFFAOYSA-N",
"smiles": "CCOC(=O)NC(=S)Nc1ccc(Oc2ccc(C)c(NC(=O)OC(C)(C)C)c2)cn1"
},
"smiles": "CCOC(=O)NC(=S)Nc1ccc(Oc2ccc(C)c(NC(=O)OC(C)(C)C)c2)cn1",
"reactionStepId": "sa_2bb3dee79eb79212e4416e4f",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20090163488A1;0573;727792\",\"rsmi\":\"[CH3:1][CH2:2][O:3][C:4](=[O:5])[N:6]=[C:7]=[S:8].[NH2:9][c:10]1[n:11][cH:12][c:13]([O:14][c:15]2[cH:16][c:17]([NH:18][C:19](=[O:20])[O:21][C:22]([CH3:23])([CH3:24])[CH3:25])[c:26]([CH3:27])[cH:28][cH:29]2)[cH:30][cH:31]1>CS(C)=O>[CH3:1][CH2:2][O:3][C:4](=[O:5])[NH:6][C:7](=[S:8])[NH:9][c:10]1[n:11][cH:12][c:13]([O:14][c:15]2[cH:16][c:17]([NH:18][C:19](=[O:20])[O:21][C:22]([CH3:23])([CH3:24])[CH3:25])[c:26]([CH3:27])[cH:28][cH:29]2)[cH:30][cH:31]1\"},\"mapped_reaction_smiles\":\"[CH3:1][CH2:2][O:3][C:4](=[O:5])[N:6]=[C:7]=[S:8].[NH2:9][c:10]1[n:11][cH:12][c:13]([O:14][c:15]2[cH:16][c:17]([NH:18][C:19](=[O:20])[O:21][C:22]([CH3:23])([CH3:24])[CH3:25])[c:26]([CH3:27])[cH:28][cH:29]2)[cH:30][cH:31]1>CS(C)=O>[CH3:1][CH2:2][O:3][C:4](=[O:5])[NH:6][C:7](=[S:8])[NH:9][c:10]1[n:11][cH:12][c:13]([O:14][c:15]2[cH:16][c:17]([NH:18][C:19](=[O:20])[O:21][C:22]([CH3:23])([CH3:24])[CH3:25])[c:26]([CH3:27])[cH:28][cH:29]2)[cH:30][cH:31]1\"}",
"reactionStep": {
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{
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"moleculeId": "sa_a9bd5f29098dda1a74e1f454",
"parentId": "17771",
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"molecule": {
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"smiles": "Cc1ccc(Oc2ccc(N)nc2)cc1NC(=O)OC(C)(C)C"
},
"smiles": "Cc1ccc(Oc2ccc(N)nc2)cc1NC(=O)OC(C)(C)C",
"reactionStepId": "sa_4956cf97e7de4337bf685349",
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},
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"reactionStepId": "sa_10619d77e2f6d6426bb170a9",
"template": null,
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