Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cn1nc(-c2ccc(OC(F)(F)F)cc2)cc1CCOc1cccc(OC(C)(C)C(=O)O)c1
InChiKey
HNKDJBPKLSQMJR-UHFFFAOYSA-N
Route Signature
6815ba9cf5bfea5011885e5318968d4f7a366a850b59db500770f7ec1e57068d
Synthesis route with 7 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_5205bcbabf20a9312eec4036",
"signature": "6815ba9cf5bfea5011885e5318968d4f7a366a850b59db500770f7ec1e57068d",
"contentHash": "4966e8849ba546fa9c939a803d5a751a299293f3235955e7e5cf72aecb2b20e3",
"length": 7,
"isConvergent": false
},
"target": {
"id": "sa_34b92a72be4f857423bef82e",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-01375",
"moleculeId": "sa_38b20b3e4ba849dc2de7d746",
"smiles": "Cn1nc(-c2ccc(OC(F)(F)F)cc2)cc1CCOc1cccc(OC(C)(C)C(=O)O)c1",
"routeLength": 7,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_38b20b3e4ba849dc2de7d746",
"inchikey": "HNKDJBPKLSQMJR-UHFFFAOYSA-N",
"smiles": "Cn1nc(-c2ccc(OC(F)(F)F)cc2)cc1CCOc1cccc(OC(C)(C)C(=O)O)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "14279",
"routeId": "sa_5205bcbabf20a9312eec4036",
"moleculeId": "sa_38b20b3e4ba849dc2de7d746",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_38b20b3e4ba849dc2de7d746",
"inchikey": "HNKDJBPKLSQMJR-UHFFFAOYSA-N",
"smiles": "Cn1nc(-c2ccc(OC(F)(F)F)cc2)cc1CCOc1cccc(OC(C)(C)C(=O)O)c1"
},
"smiles": "Cn1nc(-c2ccc(OC(F)(F)F)cc2)cc1CCOc1cccc(OC(C)(C)C(=O)O)c1",
"reactionStepId": "sa_593a9caf5845261caa9dc9b1",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20110237640A1;0179;1109206\",\"rsmi\":\"CC[O:32][C:30]([C:27]([O:26][c:25]1[cH:24][cH:23][cH:22][c:21]([O:20][CH2:19][CH2:18][c:17]2[n:2]([CH3:1])[n:3][c:4](-[c:5]3[cH:6][cH:7][c:8]([O:9][C:10]([F:11])([F:12])[F:13])[cH:14][cH:15]3)[cH:16]2)[cH:33]1)([CH3:28])[CH3:29])=[O:31]>[Li+].O>[CH3:1][n:2]1[n:3][c:4](-[c:5]2[cH:6][cH:7][c:8]([O:9][C:10]([F:11])([F:12])[F:13])[cH:14][cH:15]2)[cH:16][c:17]1[CH2:18][CH2:19][O:20][c:21]1[cH:22][cH:23][cH:24][c:25]([O:26][C:27]([CH3:28])([CH3:29])[C:30](=[O:31])[OH:32])[cH:33]1\"},\"mapped_reaction_smiles\":\"CC[O:32][C:30]([C:27]([O:26][c:25]1[cH:24][cH:23][cH:22][c:21]([O:20][CH2:19][CH2:18][c:17]2[n:2]([CH3:1])[n:3][c:4](-[c:5]3[cH:6][cH:7][c:8]([O:9][C:10]([F:11])([F:12])[F:13])[cH:14][cH:15]3)[cH:16]2)[cH:33]1)([CH3:28])[CH3:29])=[O:31]>[Li+].O>[CH3:1][n:2]1[n:3][c:4](-[c:5]2[cH:6][cH:7][c:8]([O:9][C:10]([F:11])([F:12])[F:13])[cH:14][cH:15]2)[cH:16][c:17]1[CH2:18][CH2:19][O:20][c:21]1[cH:22][cH:23][cH:24][c:25]([O:26][C:27]([CH3:28])([CH3:29])[C:30](=[O:31])[OH:32])[cH:33]1\"}",
"reactionStep": {
"id": "sa_593a9caf5845261caa9dc9b1",
"reactionHash": "a9e572b5499ebc46154b9db2dfcc8cf4532c3230d41eaad52257fd77fd2951d1"
},
"children": [
{
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"routeId": "sa_5205bcbabf20a9312eec4036",
"moleculeId": "sa_1a2eeadbaee763288f702d27",
"parentId": "14279",
"isLeaf": false,
"molecule": {
"id": "sa_1a2eeadbaee763288f702d27",
"inchikey": "PCHWZVRQPBVBIM-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C(C)(C)Oc1cccc(OCCc2cc(-c3ccc(OC(F)(F)F)cc3)nn2C)c1"
},
"smiles": "CCOC(=O)C(C)(C)Oc1cccc(OCCc2cc(-c3ccc(OC(F)(F)F)cc3)nn2C)c1",
"reactionStepId": "sa_f03b02a9168772849f36fafc",
"template": null,
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"reactionStep": {
"id": "sa_f03b02a9168772849f36fafc",
"reactionHash": "02d7fa5822ff3cd742bba1cdb8da3b864ba18e4e642a67830b73412c62442381"
},
"children": [
{
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"moleculeId": "sa_fb5155ae333e3c78d0ed92f9",
"parentId": "14280",
"isLeaf": false,
"molecule": {
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"inchikey": "DWHRWUXWZXNTLG-UHFFFAOYSA-N",
"smiles": "Cn1nc(-c2ccc(OC(F)(F)F)cc2)cc1CCO"
},
"smiles": "Cn1nc(-c2ccc(OC(F)(F)F)cc2)cc1CCO",
"reactionStepId": "sa_fdcc9f6b92391dd69f46252a",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20110237640A1;0171;1109202\",\"rsmi\":\"O=[C:19]([CH2:18][c:17]1[n:2]([CH3:1])[n:3][c:4](-[c:5]2[cH:6][cH:7][c:8]([O:9][C:10]([F:11])([F:12])[F:13])[cH:14][cH:15]2)[cH:16]1)[OH:20]>C1CCOC1>[CH3:1][n:2]1[n:3][c:4](-[c:5]2[cH:6][cH:7][c:8]([O:9][C:10]([F:11])([F:12])[F:13])[cH:14][cH:15]2)[cH:16][c:17]1[CH2:18][CH2:19][OH:20]\"},\"mapped_reaction_smiles\":\"O=[C:19]([CH2:18][c:17]1[n:2]([CH3:1])[n:3][c:4](-[c:5]2[cH:6][cH:7][c:8]([O:9][C:10]([F:11])([F:12])[F:13])[cH:14][cH:15]2)[cH:16]1)[OH:20]>C1CCOC1>[CH3:1][n:2]1[n:3][c:4](-[c:5]2[cH:6][cH:7][c:8]([O:9][C:10]([F:11])([F:12])[F:13])[cH:14][cH:15]2)[cH:16][c:17]1[CH2:18][CH2:19][OH:20]\"}",
"reactionStep": {
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"children": [
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"molecule": {
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"inchikey": "BYCJSAQIYILTJZ-UHFFFAOYSA-N",
"smiles": "Cn1nc(-c2ccc(OC(F)(F)F)cc2)cc1CC(=O)O"
},
"smiles": "Cn1nc(-c2ccc(OC(F)(F)F)cc2)cc1CC(=O)O",
"reactionStepId": "sa_33914ee09ece62348e3ed6a3",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20110237640A1;0169;1109201\",\"rsmi\":\"CC[OH:21].N#[C:19][CH2:18][c:17]1[n:2]([CH3:1])[n:3][c:4](-[c:5]2[cH:6][cH:7][c:8]([O:9][C:10]([F:11])([F:12])[F:13])[cH:14][cH:15]2)[cH:16]1.[OH2:20]>Cl.[Na+].O>[CH3:1][n:2]1[n:3][c:4](-[c:5]2[cH:6][cH:7][c:8]([O:9][C:10]([F:11])([F:12])[F:13])[cH:14][cH:15]2)[cH:16][c:17]1[CH2:18][C:19](=[O:20])[OH:21]\"},\"mapped_reaction_smiles\":\"CC[OH:21].N#[C:19][CH2:18][c:17]1[n:2]([CH3:1])[n:3][c:4](-[c:5]2[cH:6][cH:7][c:8]([O:9][C:10]([F:11])([F:12])[F:13])[cH:14][cH:15]2)[cH:16]1.[OH2:20]>Cl.[Na+].O>[CH3:1][n:2]1[n:3][c:4](-[c:5]2[cH:6][cH:7][c:8]([O:9][C:10]([F:11])([F:12])[F:13])[cH:14][cH:15]2)[cH:16][c:17]1[CH2:18][C:19](=[O:20])[OH:21]\"}",
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"metadata": "{\"annotations\":{\"ID\":\"US20110237640A1;0167;1109200\",\"rsmi\":\"C[C:19]#[N:20].Cl[CH2:18][c:17]1[n:2]([CH3:1])[n:3][c:4](-[c:5]2[cH:6][cH:7][c:8]([O:9][C:10]([F:11])([F:12])[F:13])[cH:14][cH:15]2)[cH:16]1>CCCC[N+](CCCC)(CCCC)CCCC.CCOC(C)=O.O=C(O)O.C#N.[Na+]>[CH3:1][n:2]1[n:3][c:4](-[c:5]2[cH:6][cH:7][c:8]([O:9][C:10]([F:11])([F:12])[F:13])[cH:14][cH:15]2)[cH:16][c:17]1[CH2:18][C:19]#[N:20]\"},\"mapped_reaction_smiles\":\"C[C:19]#[N:20].Cl[CH2:18][c:17]1[n:2]([CH3:1])[n:3][c:4](-[c:5]2[cH:6][cH:7][c:8]([O:9][C:10]([F:11])([F:12])[F:13])[cH:14][cH:15]2)[cH:16]1>CCCC[N+](CCCC)(CCCC)CCCC.CCOC(C)=O.O=C(O)O.C#N.[Na+]>[CH3:1][n:2]1[n:3][c:4](-[c:5]2[cH:6][cH:7][c:8]([O:9][C:10]([F:11])([F:12])[F:13])[cH:14][cH:15]2)[cH:16][c:17]1[CH2:18][C:19]#[N:20]\"}",
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{
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{
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{
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{
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"smiles": "O"
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