Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COC(=O)c1ccc2c(c1)nc(Cc1cncs1)n2[C@@H]1CCCC[C@H]1C
InChiKey
BAZNYKHALZWYNA-CXAGYDPISA-N
Route Content Hash
cb1105d31974443b07b67de46b2bab5a646aed043218f2703f96e0b2280f440c
Route Signature
5bdf71461304d03941cf992edb63c3d8e1d18a8d58a215ea78717d08593f8de9
Synthesis route with 5 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0ah702607qdd1v8vglcr",
"signature": "5bdf71461304d03941cf992edb63c3d8e1d18a8d58a215ea78717d08593f8de9",
"contentHash": "cb1105d31974443b07b67de46b2bab5a646aed043218f2703f96e0b2280f440c",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisc0ah7025z7qdd2q2frhlh",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-01901",
"moleculeId": "fdnx2id1mj59s1nd3hzsci8v",
"routeLength": 5,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "fdnx2id1mj59s1nd3hzsci8v",
"inchikey": "BAZNYKHALZWYNA-CXAGYDPISA-N",
"smiles": "COC(=O)c1ccc2c(c1)nc(Cc1cncs1)n2[C@@H]1CCCC[C@H]1C"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0ah702617qdd180jw716",
"routeId": "cmisc0ah702607qdd1v8vglcr",
"moleculeId": "fdnx2id1mj59s1nd3hzsci8v",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140094450A1;2113;1510242\",\"rsmi\":\"O=[C:19]([CH2:20][c:21]1[cH:22][n:23][cH:24][s:25]1)[NH:26][c:7]1[cH:6][c:5]([C:3]([O:2][CH3:1])=[O:4])[cH:10][cH:9][c:8]1[NH:11][C@@H:12]1[CH2:13][CH2:14][CH2:15][CH2:16][C@H:17]1[CH3:18]>C1COCCO1.Cl>[CH3:1][O:2][C:3](=[O:4])[c:5]1[cH:6][c:7]2[c:8]([cH:9][cH:10]1)[n:11]([C@@H:12]1[CH2:13][CH2:14][CH2:15][CH2:16][C@H:17]1[CH3:18])[c:19]([CH2:20][c:21]1[cH:22][n:23][cH:24][s:25]1)[n:26]2\"}",
"molecule": {
"id": "fdnx2id1mj59s1nd3hzsci8v",
"inchikey": "BAZNYKHALZWYNA-CXAGYDPISA-N",
"smiles": "COC(=O)c1ccc2c(c1)nc(Cc1cncs1)n2[C@@H]1CCCC[C@H]1C"
},
"children": [
{
"id": "cmisc0ah802627qddrg0tooqp",
"routeId": "cmisc0ah702607qdd1v8vglcr",
"moleculeId": "wdfyb2bncqy95tft3uijccur",
"parentId": "cmisc0ah702617qdd180jw716",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140094450A1;2110;1510241\",\"rsmi\":\"O[C:9](=[O:10])[CH2:11][c:12]1[cH:13][n:14][cH:15][s:16]1.[CH3:1][O:2][C:3](=[O:4])[c:5]1[cH:6][c:7]([NH2:8])[c:17]([NH:18][C@@H:19]2[CH2:20][CH2:21][CH2:22][CH2:23][C@H:24]2[CH3:25])[cH:26][cH:27]1>CCN(C(C)C)C(C)C.CN(C)C=O.Cl.ClCCCl.O.On1nnc2cccnc21>[CH3:1][O:2][C:3](=[O:4])[c:5]1[cH:6][c:7]([NH:8][C:9](=[O:10])[CH2:11][c:12]2[cH:13][n:14][cH:15][s:16]2)[c:17]([NH:18][C@@H:19]2[CH2:20][CH2:21][CH2:22][CH2:23][C@H:24]2[CH3:25])[cH:26][cH:27]1\"}",
"molecule": {
"id": "wdfyb2bncqy95tft3uijccur",
"inchikey": "MXNLEVXZWKKLCA-CZUORRHYSA-N",
"smiles": "COC(=O)c1ccc(N[C@@H]2CCCC[C@H]2C)c(NC(=O)Cc2cncs2)c1"
},
"children": [
{
"id": "cmisc0ah802637qdd8aeishqi",
"routeId": "cmisc0ah702607qdd1v8vglcr",
"moleculeId": "x7g8zba80pczk53ca3wqa9t9",
"parentId": "cmisc0ah802627qddrg0tooqp",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140094450A1;2108;1510240\",\"rsmi\":\"O=[N+:8]([O-])[c:7]1[cH:6][c:5]([C:3]([O:2][CH3:1])=[O:4])[cH:19][cH:18][c:9]1[NH:10][C@@H:11]1[CH2:12][CH2:13][CH2:14][CH2:15][C@H:16]1[CH3:17]>CCO.[Pd]>[CH3:1][O:2][C:3](=[O:4])[c:5]1[cH:6][c:7]([NH2:8])[c:9]([NH:10][C@@H:11]2[CH2:12][CH2:13][CH2:14][CH2:15][C@H:16]2[CH3:17])[cH:18][cH:19]1\"}",
"molecule": {
"id": "x7g8zba80pczk53ca3wqa9t9",
"inchikey": "GSMDXBUTMBKQIO-ZWNOBZJWSA-N",
"smiles": "COC(=O)c1ccc(N[C@@H]2CCCC[C@H]2C)c(N)c1"
},
"children": [
{
"id": "cmisc0ah802657qdd7mr58bb5",
"routeId": "cmisc0ah702607qdd1v8vglcr",
"moleculeId": "dol6u6zkanvqeerxdof390we",
"parentId": "cmisc0ah802637qdd8aeishqi",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140094450A1;2105;1510239\",\"rsmi\":\"F[c:11]1[c:7]([N+:8](=[O:9])[O-:10])[cH:6][c:5]([C:3]([O:2][CH3:1])=[O:4])[cH:21][cH:20]1.[NH2:12][C@@H:13]1[CH2:14][CH2:15][CH2:16][CH2:17][C@H:18]1[CH3:19]>CN(C)C=O.Cl.Cl.O.O=C(O)O.[K+].[K+]>[CH3:1][O:2][C:3](=[O:4])[c:5]1[cH:6][c:7]([N+:8](=[O:9])[O-:10])[c:11]([NH:12][C@@H:13]2[CH2:14][CH2:15][CH2:16][CH2:17][C@H:18]2[CH3:19])[cH:20][cH:21]1\"}",
"molecule": {
"id": "dol6u6zkanvqeerxdof390we",
"inchikey": "LHGJLOXCJSZTPI-ZYHUDNBSSA-N",
"smiles": "COC(=O)c1ccc(N[C@@H]2CCCC[C@H]2C)c([N+](=O)[O-])c1"
},
"children": [
{
"id": "cmisc0ah802667qddri4dvzdi",
"routeId": "cmisc0ah702607qdd1v8vglcr",
"moleculeId": "aqy92pj7cvmn6kjov5ssy1lj",
"parentId": "cmisc0ah802657qdd7mr58bb5",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140094450A1;1939;1510196\",\"rsmi\":\"O[C:3](=[O:4])[c:5]1[cH:6][c:7]([N+:8](=[O:9])[O-:10])[c:11]([F:12])[cH:13][cH:14]1.[CH3:1][OH:2]>O=S(=O)(O)O>[CH3:1][O:2][C:3](=[O:4])[c:5]1[cH:6][c:7]([N+:8](=[O:9])[O-:10])[c:11]([F:12])[cH:13][cH:14]1\"}",
"molecule": {
"id": "aqy92pj7cvmn6kjov5ssy1lj",
"inchikey": "CNJJSTPBUHAEFH-UHFFFAOYSA-N",
"smiles": "COC(=O)c1ccc(F)c([N+](=O)[O-])c1"
},
"children": [
{
"id": "cmisc0ah902687qdd7ap8r34p",
"routeId": "cmisc0ah702607qdd1v8vglcr",
"moleculeId": "y790ioi31weqeg9ahm6kojx2",
"parentId": "cmisc0ah802667qddri4dvzdi",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "y790ioi31weqeg9ahm6kojx2",
"inchikey": "OKKJLVBELUTLKV-UHFFFAOYSA-N",
"smiles": "CO"
},
"children": []
},
{
"id": "cmisc0ah902697qdd75p3ddzd",
"routeId": "cmisc0ah702607qdd1v8vglcr",
"moleculeId": "rjyq4cf99eajn2s57zs5vprp",
"parentId": "cmisc0ah802667qddri4dvzdi",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "rjyq4cf99eajn2s57zs5vprp",
"inchikey": "BOJWTAQWPVBIPG-UHFFFAOYSA-N",
"smiles": "O=C(O)c1ccc(F)c([N+](=O)[O-])c1"
},
"children": []
}
]
},
{
"id": "cmisc0ah902677qddqf82gqxh",
"routeId": "cmisc0ah702607qdd1v8vglcr",
"moleculeId": "c24t7wrbtlalqyusdedrdd9p",
"parentId": "cmisc0ah802657qdd7mr58bb5",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "c24t7wrbtlalqyusdedrdd9p",
"inchikey": "FEUISMYEFPANSS-RNFRBKRXSA-N",
"smiles": "C[C@@H]1CCCC[C@H]1N"
},
"children": []
}
]
}
]
},
{
"id": "cmisc0ah802647qdd7pwqus9q",
"routeId": "cmisc0ah702607qdd1v8vglcr",
"moleculeId": "c9bsc2bt9yt92ikoya6hx6tb",
"parentId": "cmisc0ah802627qddrg0tooqp",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "c9bsc2bt9yt92ikoya6hx6tb",
"inchikey": "KOQNISNMBYPFKQ-UHFFFAOYSA-N",
"smiles": "O=C(O)Cc1cncs1"
},
"children": []
}
]
}
]
}
}