Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
NC(=O)c1sc(-n2cnc3ccc(CCCCN4CCOCC4)cc32)nc1-c1cccc(Cl)c1
InChiKey
CETYIFCCZJTHGH-UHFFFAOYSA-N
Route Signature
292cb8c81b4d778e300ae160dd32e4b9dc3a1f316f28d8a3d413650a41264fec
Synthesis route with 7 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_51c7eccd8536427e3ef472ec",
"signature": "292cb8c81b4d778e300ae160dd32e4b9dc3a1f316f28d8a3d413650a41264fec",
"contentHash": "cafd325bec67fb7e3795f760d50f6619b5a2763f33e6e4e2c205b031448b9574",
"length": 7,
"isConvergent": false
},
"target": {
"id": "sa_31ec7e9923106d19e836e62b",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-00034",
"moleculeId": "sa_e27303e940712508912e3fef",
"smiles": "NC(=O)c1sc(-n2cnc3ccc(CCCCN4CCOCC4)cc32)nc1-c1cccc(Cl)c1",
"routeLength": 7,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_e27303e940712508912e3fef",
"inchikey": "CETYIFCCZJTHGH-UHFFFAOYSA-N",
"smiles": "NC(=O)c1sc(-n2cnc3ccc(CCCCN4CCOCC4)cc32)nc1-c1cccc(Cl)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "12150",
"routeId": "sa_51c7eccd8536427e3ef472ec",
"moleculeId": "sa_e27303e940712508912e3fef",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_e27303e940712508912e3fef",
"inchikey": "CETYIFCCZJTHGH-UHFFFAOYSA-N",
"smiles": "NC(=O)c1sc(-n2cnc3ccc(CCCCN4CCOCC4)cc32)nc1-c1cccc(Cl)c1"
},
"smiles": "NC(=O)c1sc(-n2cnc3ccc(CCCCN4CCOCC4)cc32)nc1-c1cccc(Cl)c1",
"reactionStepId": "sa_9d6d8c8a08026aa176dbd9db",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US08044213B2;0313;1124021\",\"rsmi\":\"O[C:2](=[O:3])[c:4]1[c:5](-[c:6]2[cH:7][c:8]([Cl:9])[cH:10][cH:11][cH:12]2)[n:13][c:14](-[n:15]2[cH:16][n:17][c:18]3[c:19]2[cH:20][c:21]([CH2:22][CH2:23][CH2:24][CH2:25][N:26]2[CH2:27][CH2:28][O:29][CH2:30][CH2:31]2)[cH:32][cH:33]3)[s:34]1.[NH3:1]>CCN(C(C)C)C(C)C.CN(C)C(N(C)C)=[N+]1N=Nc2ncccc21.CN(C)C=O.F[PH](F)(F)(F)(F)F.Cl>[NH2:1][C:2](=[O:3])[c:4]1[c:5](-[c:6]2[cH:7][c:8]([Cl:9])[cH:10][cH:11][cH:12]2)[n:13][c:14](-[n:15]2[cH:16][n:17][c:18]3[c:19]2[cH:20][c:21]([CH2:22][CH2:23][CH2:24][CH2:25][N:26]2[CH2:27][CH2:28][O:29][CH2:30][CH2:31]2)[cH:32][cH:33]3)[s:34]1\"},\"mapped_reaction_smiles\":\"O[C:2](=[O:3])[c:4]1[c:5](-[c:6]2[cH:7][c:8]([Cl:9])[cH:10][cH:11][cH:12]2)[n:13][c:14](-[n:15]2[cH:16][n:17][c:18]3[c:19]2[cH:20][c:21]([CH2:22][CH2:23][CH2:24][CH2:25][N:26]2[CH2:27][CH2:28][O:29][CH2:30][CH2:31]2)[cH:32][cH:33]3)[s:34]1.[NH3:1]>CCN(C(C)C)C(C)C.CN(C)C(N(C)C)=[N+]1N=Nc2ncccc21.CN(C)C=O.F[PH](F)(F)(F)(F)F.Cl>[NH2:1][C:2](=[O:3])[c:4]1[c:5](-[c:6]2[cH:7][c:8]([Cl:9])[cH:10][cH:11][cH:12]2)[n:13][c:14](-[n:15]2[cH:16][n:17][c:18]3[c:19]2[cH:20][c:21]([CH2:22][CH2:23][CH2:24][CH2:25][N:26]2[CH2:27][CH2:28][O:29][CH2:30][CH2:31]2)[cH:32][cH:33]3)[s:34]1\"}",
"reactionStep": {
"id": "sa_9d6d8c8a08026aa176dbd9db",
"reactionHash": "3d25f7b1beb7b89d31e345367655f8cf0a79bb150506d31280147372aa94ce16"
},
"children": [
{
"id": "12151",
"routeId": "sa_51c7eccd8536427e3ef472ec",
"moleculeId": "sa_c9679fdd876f32f86b77fb69",
"parentId": "12150",
"isLeaf": true,
"molecule": {
"id": "sa_c9679fdd876f32f86b77fb69",
"inchikey": "QGZKDVFQNNGYKY-UHFFFAOYSA-N",
"smiles": "N"
},
"smiles": "N",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "12152",
"routeId": "sa_51c7eccd8536427e3ef472ec",
"moleculeId": "sa_140a834991269799bfb3c307",
"parentId": "12150",
"isLeaf": false,
"molecule": {
"id": "sa_140a834991269799bfb3c307",
"inchikey": "RXGMASUHOIRZAS-UHFFFAOYSA-N",
"smiles": "O=C(O)c1sc(-n2cnc3ccc(CCCCN4CCOCC4)cc32)nc1-c1cccc(Cl)c1"
},
"smiles": "O=C(O)c1sc(-n2cnc3ccc(CCCCN4CCOCC4)cc32)nc1-c1cccc(Cl)c1",
"reactionStepId": "sa_ba46e421af5df9ffb4a82b2a",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US08044213B2;0312;1124020\",\"rsmi\":\"CC[O:3][C:2](=[O:1])[c:4]1[c:5](-[c:6]2[cH:7][c:8]([Cl:9])[cH:10][cH:11][cH:12]2)[n:13][c:14](-[n:15]2[cH:16][n:17][c:18]3[c:19]2[cH:20][c:21]([CH2:22][CH2:23][CH2:24][CH2:25][N:26]2[CH2:27][CH2:28][O:29][CH2:30][CH2:31]2)[cH:32][cH:33]3)[s:34]1>C1CCOC1.O.[Li+].O>[O:1]=[C:2]([OH:3])[c:4]1[c:5](-[c:6]2[cH:7][c:8]([Cl:9])[cH:10][cH:11][cH:12]2)[n:13][c:14](-[n:15]2[cH:16][n:17][c:18]3[c:19]2[cH:20][c:21]([CH2:22][CH2:23][CH2:24][CH2:25][N:26]2[CH2:27][CH2:28][O:29][CH2:30][CH2:31]2)[cH:32][cH:33]3)[s:34]1\"},\"mapped_reaction_smiles\":\"CC[O:3][C:2](=[O:1])[c:4]1[c:5](-[c:6]2[cH:7][c:8]([Cl:9])[cH:10][cH:11][cH:12]2)[n:13][c:14](-[n:15]2[cH:16][n:17][c:18]3[c:19]2[cH:20][c:21]([CH2:22][CH2:23][CH2:24][CH2:25][N:26]2[CH2:27][CH2:28][O:29][CH2:30][CH2:31]2)[cH:32][cH:33]3)[s:34]1>C1CCOC1.O.[Li+].O>[O:1]=[C:2]([OH:3])[c:4]1[c:5](-[c:6]2[cH:7][c:8]([Cl:9])[cH:10][cH:11][cH:12]2)[n:13][c:14](-[n:15]2[cH:16][n:17][c:18]3[c:19]2[cH:20][c:21]([CH2:22][CH2:23][CH2:24][CH2:25][N:26]2[CH2:27][CH2:28][O:29][CH2:30][CH2:31]2)[cH:32][cH:33]3)[s:34]1\"}",
"reactionStep": {
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"reactionHash": "2e267cd491caeb059998d55014f0af01708f61c5d32d1bc27f0cbfb716e9f736"
},
"children": [
{
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"moleculeId": "sa_c48792e3f93b51f98347fba9",
"parentId": "12152",
"isLeaf": false,
"molecule": {
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"inchikey": "VIMAXLZPBPJXJQ-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1sc(-n2cnc3ccc(CCCCN4CCOCC4)cc32)nc1-c1cccc(Cl)c1"
},
"smiles": "CCOC(=O)c1sc(-n2cnc3ccc(CCCCN4CCOCC4)cc32)nc1-c1cccc(Cl)c1",
"reactionStepId": "sa_247ac2e12e745cb41b90dcfc",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US08044213B2;0311;1124019\",\"rsmi\":\"CS(=O)(=O)O[CH2:27][CH2:26][CH2:25][CH2:24][c:23]1[cH:22][c:21]2[n:17](-[c:16]3[n:15][c:7](-[c:8]4[cH:9][c:10]([Cl:11])[cH:12][cH:13][cH:14]4)[c:6]([C:4]([O:3][CH2:2][CH3:1])=[O:5])[s:36]3)[cH:18][n:19][c:20]2[cH:35][cH:34]1.[NH:28]1[CH2:29][CH2:30][O:31][CH2:32][CH2:33]1>CC#N.O=C(O)O.[K+].[K+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[c:7](-[c:8]2[cH:9][c:10]([Cl:11])[cH:12][cH:13][cH:14]2)[n:15][c:16](-[n:17]2[cH:18][n:19][c:20]3[c:21]2[cH:22][c:23]([CH2:24][CH2:25][CH2:26][CH2:27][N:28]2[CH2:29][CH2:30][O:31][CH2:32][CH2:33]2)[cH:34][cH:35]3)[s:36]1\"},\"mapped_reaction_smiles\":\"CS(=O)(=O)O[CH2:27][CH2:26][CH2:25][CH2:24][c:23]1[cH:22][c:21]2[n:17](-[c:16]3[n:15][c:7](-[c:8]4[cH:9][c:10]([Cl:11])[cH:12][cH:13][cH:14]4)[c:6]([C:4]([O:3][CH2:2][CH3:1])=[O:5])[s:36]3)[cH:18][n:19][c:20]2[cH:35][cH:34]1.[NH:28]1[CH2:29][CH2:30][O:31][CH2:32][CH2:33]1>CC#N.O=C(O)O.[K+].[K+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[c:7](-[c:8]2[cH:9][c:10]([Cl:11])[cH:12][cH:13][cH:14]2)[n:15][c:16](-[n:17]2[cH:18][n:19][c:20]3[c:21]2[cH:22][c:23]([CH2:24][CH2:25][CH2:26][CH2:27][N:28]2[CH2:29][CH2:30][O:31][CH2:32][CH2:33]2)[cH:34][cH:35]3)[s:36]1\"}",
"reactionStep": {
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"reactionHash": "e8922a973bdd1a2087de357fd63c9fa4096cb3a24357595435b721e80ee5079e"
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"children": [
{
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"moleculeId": "sa_e51e744c335db341838477e3",
"parentId": "12153",
"isLeaf": false,
"molecule": {
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"inchikey": "XKEZYIKPETXWIN-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1sc(-n2cnc3ccc(CCCCOS(C)(=O)=O)cc32)nc1-c1cccc(Cl)c1"
},
"smiles": "CCOC(=O)c1sc(-n2cnc3ccc(CCCCOS(C)(=O)=O)cc32)nc1-c1cccc(Cl)c1",
"reactionStepId": "sa_a3ea966d679acfc30377e6bb",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US08044213B2;0310;1124018\",\"rsmi\":\"Cl[S:29]([CH3:30])(=[O:31])=[O:32].[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[c:7](-[c:8]2[cH:9][c:10]([Cl:11])[cH:12][cH:13][cH:14]2)[n:15][c:16](-[n:17]2[cH:18][n:19][c:20]3[c:21]2[cH:22][c:23]([CH2:24][CH2:25][CH2:26][CH2:27][OH:28])[cH:33][cH:34]3)[s:35]1>CCN(C(C)C)C(C)C.ClCCl>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[c:7](-[c:8]2[cH:9][c:10]([Cl:11])[cH:12][cH:13][cH:14]2)[n:15][c:16](-[n:17]2[cH:18][n:19][c:20]3[c:21]2[cH:22][c:23]([CH2:24][CH2:25][CH2:26][CH2:27][O:28][S:29]([CH3:30])(=[O:31])=[O:32])[cH:33][cH:34]3)[s:35]1\"},\"mapped_reaction_smiles\":\"Cl[S:29]([CH3:30])(=[O:31])=[O:32].[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[c:7](-[c:8]2[cH:9][c:10]([Cl:11])[cH:12][cH:13][cH:14]2)[n:15][c:16](-[n:17]2[cH:18][n:19][c:20]3[c:21]2[cH:22][c:23]([CH2:24][CH2:25][CH2:26][CH2:27][OH:28])[cH:33][cH:34]3)[s:35]1>CCN(C(C)C)C(C)C.ClCCl>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[c:7](-[c:8]2[cH:9][c:10]([Cl:11])[cH:12][cH:13][cH:14]2)[n:15][c:16](-[n:17]2[cH:18][n:19][c:20]3[c:21]2[cH:22][c:23]([CH2:24][CH2:25][CH2:26][CH2:27][O:28][S:29]([CH3:30])(=[O:31])=[O:32])[cH:33][cH:34]3)[s:35]1\"}",
"reactionStep": {
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"molecule": {
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"smiles": "CS(=O)(=O)Cl"
},
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{
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},
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"reactionStepId": "sa_06f94f7a63fae94900c6fafb",
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"metadata": "{\"annotations\":{\"ID\":\"US08044213B2;0309;1124017\",\"rsmi\":\"c1ccc(C[O:28][CH2:27][CH2:26][CH2:25][CH2:24][c:23]2[cH:22][c:21]3[n:17](-[c:16]4[n:15][c:7](-[c:8]5[cH:9][c:10]([Cl:11])[cH:12][cH:13][cH:14]5)[c:6]([C:4]([O:3][CH2:2][CH3:1])=[O:5])[s:31]4)[cH:18][n:19][c:20]3[cH:30][cH:29]2)cc1>CC#N>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[c:7](-[c:8]2[cH:9][c:10]([Cl:11])[cH:12][cH:13][cH:14]2)[n:15][c:16](-[n:17]2[cH:18][n:19][c:20]3[c:21]2[cH:22][c:23]([CH2:24][CH2:25][CH2:26][CH2:27][OH:28])[cH:29][cH:30]3)[s:31]1\"},\"mapped_reaction_smiles\":\"c1ccc(C[O:28][CH2:27][CH2:26][CH2:25][CH2:24][c:23]2[cH:22][c:21]3[n:17](-[c:16]4[n:15][c:7](-[c:8]5[cH:9][c:10]([Cl:11])[cH:12][cH:13][cH:14]5)[c:6]([C:4]([O:3][CH2:2][CH3:1])=[O:5])[s:31]4)[cH:18][n:19][c:20]3[cH:30][cH:29]2)cc1>CC#N>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[c:7](-[c:8]2[cH:9][c:10]([Cl:11])[cH:12][cH:13][cH:14]2)[n:15][c:16](-[n:17]2[cH:18][n:19][c:20]3[c:21]2[cH:22][c:23]([CH2:24][CH2:25][CH2:26][CH2:27][OH:28])[cH:29][cH:30]3)[s:31]1\"}",
"reactionStep": {
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"metadata": "{\"annotations\":{\"ID\":\"US08044213B2;0308;1124016\",\"rsmi\":\"[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[c:7](-[c:8]2[cH:9][c:10]([Cl:11])[cH:12][cH:13][cH:14]2)[n:15][c:16](-[n:17]2[cH:18][n:19][c:20]3[c:21]2[cH:22][c:23]([CH:24]=[CH:25][CH2:26][CH2:27][O:28][CH2:29][c:30]2[cH:31][cH:32][cH:33][cH:34][cH:35]2)[cH:36][cH:37]3)[s:38]1>C1CCOC1.CCO.[Pd]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[c:7](-[c:8]2[cH:9][c:10]([Cl:11])[cH:12][cH:13][cH:14]2)[n:15][c:16](-[n:17]2[cH:18][n:19][c:20]3[c:21]2[cH:22][c:23]([CH2:24][CH2:25][CH2:26][CH2:27][O:28][CH2:29][c:30]2[cH:31][cH:32][cH:33][cH:34][cH:35]2)[cH:36][cH:37]3)[s:38]1\"},\"mapped_reaction_smiles\":\"[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[c:7](-[c:8]2[cH:9][c:10]([Cl:11])[cH:12][cH:13][cH:14]2)[n:15][c:16](-[n:17]2[cH:18][n:19][c:20]3[c:21]2[cH:22][c:23]([CH:24]=[CH:25][CH2:26][CH2:27][O:28][CH2:29][c:30]2[cH:31][cH:32][cH:33][cH:34][cH:35]2)[cH:36][cH:37]3)[s:38]1>C1CCOC1.CCO.[Pd]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[c:7](-[c:8]2[cH:9][c:10]([Cl:11])[cH:12][cH:13][cH:14]2)[n:15][c:16](-[n:17]2[cH:18][n:19][c:20]3[c:21]2[cH:22][c:23]([CH2:24][CH2:25][CH2:26][CH2:27][O:28][CH2:29][c:30]2[cH:31][cH:32][cH:33][cH:34][cH:35]2)[cH:36][cH:37]3)[s:38]1\"}",
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