Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=C(N[C@@H](Cc1ccc(CCCc2ccc3c(n2)NCCC3)cn1)C(=O)O)c1sccc1Cl
InChiKey
VLTVNWVNGATTHN-FQEVSTJZSA-N
Route Signature
6b9afdad8cb4751d2437f30dc8bb052407ab006b936c0ea4ce1e1d49a3cacb96
Synthesis route with 7 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_dc9c82fc460d98f4decb9f92",
"signature": "6b9afdad8cb4751d2437f30dc8bb052407ab006b936c0ea4ce1e1d49a3cacb96",
"contentHash": "35d32fa2c39d8d37e9ee716f8db6b00d9d6a8a2737bbead2fb9aa6f5ef4ee2aa",
"length": 7,
"isConvergent": false
},
"target": {
"id": "sa_6d76c045b06943462352c518",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-00337",
"moleculeId": "sa_237d530bd0a8b11cab54a509",
"smiles": "O=C(N[C@@H](Cc1ccc(CCCc2ccc3c(n2)NCCC3)cn1)C(=O)O)c1sccc1Cl",
"routeLength": 7,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_237d530bd0a8b11cab54a509",
"inchikey": "VLTVNWVNGATTHN-FQEVSTJZSA-N",
"smiles": "O=C(N[C@@H](Cc1ccc(CCCc2ccc3c(n2)NCCC3)cn1)C(=O)O)c1sccc1Cl"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "13094",
"routeId": "sa_dc9c82fc460d98f4decb9f92",
"moleculeId": "sa_237d530bd0a8b11cab54a509",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_237d530bd0a8b11cab54a509",
"inchikey": "VLTVNWVNGATTHN-FQEVSTJZSA-N",
"smiles": "O=C(N[C@@H](Cc1ccc(CCCc2ccc3c(n2)NCCC3)cn1)C(=O)O)c1sccc1Cl"
},
"smiles": "O=C(N[C@@H](Cc1ccc(CCCc2ccc3c(n2)NCCC3)cn1)C(=O)O)c1sccc1Cl",
"reactionStepId": "sa_d14da96dea297ed3f3635a59",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20090062267A1;0911;675225\",\"rsmi\":\"C[O:27][C:25]([C@@H:4]([NH2:3])[CH2:5][c:6]1[n:7][cH:8][c:9]([CH2:10][CH2:11][CH2:12][c:13]2[n:14][c:15]3[c:16]([cH:17][cH:18]2)[CH2:19][CH2:20][CH2:21][NH:22]3)[cH:23][cH:24]1)=[O:26].O[C:2](=[O:1])[c:28]1[c:29]([Cl:30])[cH:31][cH:32][s:33]1>CCN=C=NCCCN(C)C.CN(C)C=O.ClCCl.O=PO.[Na+].O>[O:1]=[C:2]([NH:3][C@@H:4]([CH2:5][c:6]1[n:7][cH:8][c:9]([CH2:10][CH2:11][CH2:12][c:13]2[n:14][c:15]3[c:16]([cH:17][cH:18]2)[CH2:19][CH2:20][CH2:21][NH:22]3)[cH:23][cH:24]1)[C:25](=[O:26])[OH:27])[c:28]1[c:29]([Cl:30])[cH:31][cH:32][s:33]1\"},\"mapped_reaction_smiles\":\"C[O:27][C:25]([C@@H:4]([NH2:3])[CH2:5][c:6]1[n:7][cH:8][c:9]([CH2:10][CH2:11][CH2:12][c:13]2[n:14][c:15]3[c:16]([cH:17][cH:18]2)[CH2:19][CH2:20][CH2:21][NH:22]3)[cH:23][cH:24]1)=[O:26].O[C:2](=[O:1])[c:28]1[c:29]([Cl:30])[cH:31][cH:32][s:33]1>CCN=C=NCCCN(C)C.CN(C)C=O.ClCCl.O=PO.[Na+].O>[O:1]=[C:2]([NH:3][C@@H:4]([CH2:5][c:6]1[n:7][cH:8][c:9]([CH2:10][CH2:11][CH2:12][c:13]2[n:14][c:15]3[c:16]([cH:17][cH:18]2)[CH2:19][CH2:20][CH2:21][NH:22]3)[cH:23][cH:24]1)[C:25](=[O:26])[OH:27])[c:28]1[c:29]([Cl:30])[cH:31][cH:32][s:33]1\"}",
"reactionStep": {
"id": "sa_d14da96dea297ed3f3635a59",
"reactionHash": "99dea207a843972dd739abb3515a86b815f952fd0b005145aa440aae3ee79e6b"
},
"children": [
{
"id": "13095",
"routeId": "sa_dc9c82fc460d98f4decb9f92",
"moleculeId": "sa_e37755ad6314f1aa9fe2fcc8",
"parentId": "13094",
"isLeaf": true,
"molecule": {
"id": "sa_e37755ad6314f1aa9fe2fcc8",
"inchikey": "BXEAAHIHFFIMIE-UHFFFAOYSA-N",
"smiles": "O=C(O)c1sccc1Cl"
},
"smiles": "O=C(O)c1sccc1Cl",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "13096",
"routeId": "sa_dc9c82fc460d98f4decb9f92",
"moleculeId": "sa_02ca83b67dd54ca2f7736eea",
"parentId": "13094",
"isLeaf": false,
"molecule": {
"id": "sa_02ca83b67dd54ca2f7736eea",
"inchikey": "HHJDAFVUYGIHRM-SFHVURJKSA-N",
"smiles": "COC(=O)[C@@H](N)Cc1ccc(CCCc2ccc3c(n2)NCCC3)cn1"
},
"smiles": "COC(=O)[C@@H](N)Cc1ccc(CCCc2ccc3c(n2)NCCC3)cn1",
"reactionStepId": "sa_c9d62413bdf614aa477ad15b",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20090062267A1;0918;675231\",\"rsmi\":\"CC(C)(C)OC(=O)[NH:6][C@H:5]([C:3]([O:2][CH3:1])=[O:4])[CH2:7][c:8]1[n:9][cH:10][c:11]([CH2:12][CH2:13][CH2:14][c:15]2[n:16][c:17]3[c:18]([cH:19][cH:20]2)[CH2:21][CH2:22][CH2:23][NH:24]3)[cH:25][cH:26]1>O=C(O)C(F)(F)F>[CH3:1][O:2][C:3](=[O:4])[C@@H:5]([NH2:6])[CH2:7][c:8]1[n:9][cH:10][c:11]([CH2:12][CH2:13][CH2:14][c:15]2[n:16][c:17]3[c:18]([cH:19][cH:20]2)[CH2:21][CH2:22][CH2:23][NH:24]3)[cH:25][cH:26]1\"},\"mapped_reaction_smiles\":\"CC(C)(C)OC(=O)[NH:6][C@H:5]([C:3]([O:2][CH3:1])=[O:4])[CH2:7][c:8]1[n:9][cH:10][c:11]([CH2:12][CH2:13][CH2:14][c:15]2[n:16][c:17]3[c:18]([cH:19][cH:20]2)[CH2:21][CH2:22][CH2:23][NH:24]3)[cH:25][cH:26]1>O=C(O)C(F)(F)F>[CH3:1][O:2][C:3](=[O:4])[C@@H:5]([NH2:6])[CH2:7][c:8]1[n:9][cH:10][c:11]([CH2:12][CH2:13][CH2:14][c:15]2[n:16][c:17]3[c:18]([cH:19][cH:20]2)[CH2:21][CH2:22][CH2:23][NH:24]3)[cH:25][cH:26]1\"}",
"reactionStep": {
"id": "sa_c9d62413bdf614aa477ad15b",
"reactionHash": "609a8a3d26e2aa16e01ce09a4661d9ae4e18ee4d026d1230724f3cb318482e8d"
},
"children": [
{
"id": "13097",
"routeId": "sa_dc9c82fc460d98f4decb9f92",
"moleculeId": "sa_3fffb80dc064e5811d2585f1",
"parentId": "13096",
"isLeaf": false,
"molecule": {
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"inchikey": "AJPQWTHZVGHKBF-NRFANRHFSA-N",
"smiles": "COC(=O)[C@H](Cc1ccc(CCCc2ccc3c(n2)NCCC3)cn1)NC(=O)OC(C)(C)C"
},
"smiles": "COC(=O)[C@H](Cc1ccc(CCCc2ccc3c(n2)NCCC3)cn1)NC(=O)OC(C)(C)C",
"reactionStepId": "sa_00aff4d9aa7dae7c2594d084",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20090062267A1;0917;675230\",\"rsmi\":\"[CH3:1][O:2][C:3](=[O:4])[C@H:5]([CH2:6][c:7]1[n:8][cH:9][c:10]([CH2:11][CH2:12][CH2:13][c:14]2[n:15][c:16]3[c:17]([cH:18][cH:19]2)[cH:20][cH:21][cH:22][n:23]3)[cH:24][cH:25]1)[NH:26][C:27](=[O:28])[O:29][C:30]([CH3:31])([CH3:32])[CH3:33]>CCO.[Pd]>[CH3:1][O:2][C:3](=[O:4])[C@H:5]([CH2:6][c:7]1[n:8][cH:9][c:10]([CH2:11][CH2:12][CH2:13][c:14]2[n:15][c:16]3[c:17]([cH:18][cH:19]2)[CH2:20][CH2:21][CH2:22][NH:23]3)[cH:24][cH:25]1)[NH:26][C:27](=[O:28])[O:29][C:30]([CH3:31])([CH3:32])[CH3:33]\"},\"mapped_reaction_smiles\":\"[CH3:1][O:2][C:3](=[O:4])[C@H:5]([CH2:6][c:7]1[n:8][cH:9][c:10]([CH2:11][CH2:12][CH2:13][c:14]2[n:15][c:16]3[c:17]([cH:18][cH:19]2)[cH:20][cH:21][cH:22][n:23]3)[cH:24][cH:25]1)[NH:26][C:27](=[O:28])[O:29][C:30]([CH3:31])([CH3:32])[CH3:33]>CCO.[Pd]>[CH3:1][O:2][C:3](=[O:4])[C@H:5]([CH2:6][c:7]1[n:8][cH:9][c:10]([CH2:11][CH2:12][CH2:13][c:14]2[n:15][c:16]3[c:17]([cH:18][cH:19]2)[CH2:20][CH2:21][CH2:22][NH:23]3)[cH:24][cH:25]1)[NH:26][C:27](=[O:28])[O:29][C:30]([CH3:31])([CH3:32])[CH3:33]\"}",
"reactionStep": {
"id": "sa_00aff4d9aa7dae7c2594d084",
"reactionHash": "822c995e51589ed909bbe11fb7c944072dc4070a0f7a5f030dd28233c6f0b1cb"
},
"children": [
{
"id": "13098",
"routeId": "sa_dc9c82fc460d98f4decb9f92",
"moleculeId": "sa_b4c40d4c66e07e55f9af1b85",
"parentId": "13097",
"isLeaf": false,
"molecule": {
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"inchikey": "FJWJXDJYCFDAIC-NRFANRHFSA-N",
"smiles": "COC(=O)[C@H](Cc1ccc(CCCc2ccc3cccnc3n2)cn1)NC(=O)OC(C)(C)C"
},
"smiles": "COC(=O)[C@H](Cc1ccc(CCCc2ccc3cccnc3n2)cn1)NC(=O)OC(C)(C)C",
"reactionStepId": "sa_ddf4cd633883056d86431dd4",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20090062267A1;0916;675229\",\"rsmi\":\"O=[C:14]([CH2:13][CH2:12][CH2:11][c:10]1[cH:9][n:8][c:7]([CH2:6][C@@H:5]([C:3]([O:2][CH3:1])=[O:4])[NH:26][C:27](=[O:28])[O:29][C:30]([CH3:31])([CH3:32])[CH3:33])[cH:25][cH:24]1)[CH3:23].O=[CH:22][c:21]1[c:16]([NH2:15])[n:17][cH:18][cH:19][cH:20]1>CCO.O=C(O)[C@@H]1CCCN1>[CH3:1][O:2][C:3](=[O:4])[C@H:5]([CH2:6][c:7]1[n:8][cH:9][c:10]([CH2:11][CH2:12][CH2:13][c:14]2[n:15][c:16]3[n:17][cH:18][cH:19][cH:20][c:21]3[cH:22][cH:23]2)[cH:24][cH:25]1)[NH:26][C:27](=[O:28])[O:29][C:30]([CH3:31])([CH3:32])[CH3:33]\"},\"mapped_reaction_smiles\":\"O=[C:14]([CH2:13][CH2:12][CH2:11][c:10]1[cH:9][n:8][c:7]([CH2:6][C@@H:5]([C:3]([O:2][CH3:1])=[O:4])[NH:26][C:27](=[O:28])[O:29][C:30]([CH3:31])([CH3:32])[CH3:33])[cH:25][cH:24]1)[CH3:23].O=[CH:22][c:21]1[c:16]([NH2:15])[n:17][cH:18][cH:19][cH:20]1>CCO.O=C(O)[C@@H]1CCCN1>[CH3:1][O:2][C:3](=[O:4])[C@H:5]([CH2:6][c:7]1[n:8][cH:9][c:10]([CH2:11][CH2:12][CH2:13][c:14]2[n:15][c:16]3[n:17][cH:18][cH:19][cH:20][c:21]3[cH:22][cH:23]2)[cH:24][cH:25]1)[NH:26][C:27](=[O:28])[O:29][C:30]([CH3:31])([CH3:32])[CH3:33]\"}",
"reactionStep": {
"id": "sa_ddf4cd633883056d86431dd4",
"reactionHash": "ad17bf0dcdfe34ee5d4bdffaa2a03075c5f66644069782c922df89168148dc40"
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"children": [
{
"id": "13099",
"routeId": "sa_dc9c82fc460d98f4decb9f92",
"moleculeId": "sa_4afae4791ccba66f5323177f",
"parentId": "13098",
"isLeaf": true,
"molecule": {
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"inchikey": "NXMFJCRMSDRXLD-UHFFFAOYSA-N",
"smiles": "Nc1ncccc1C=O"
},
"smiles": "Nc1ncccc1C=O",
"reactionStepId": null,
"template": null,
"metadata": null,
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"children": []
},
{
"id": "13100",
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"parentId": "13098",
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"molecule": {
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"smiles": "COC(=O)[C@H](Cc1ccc(CCCC(C)=O)cn1)NC(=O)OC(C)(C)C"
},
"smiles": "COC(=O)[C@H](Cc1ccc(CCCC(C)=O)cn1)NC(=O)OC(C)(C)C",
"reactionStepId": "sa_8783384bc2a85e5c49faada3",
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"reactionStep": {
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"molecule": {
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