Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Nc1cccc(OCCN(CCCc2c[nH]c3ccccc23)C(=O)C(F)(F)F)c1N
InChiKey
BKUATBAWLWPWDO-UHFFFAOYSA-N
Route Content Hash
b6a4529770e3a9ab401a3407c33ddf11e7ca4e9ce62cbb24b71b1064a80087f5
Route Signature
1eb287c6107593b12e3a09d7dbd874dd6bc1b85708d8fd526b4962b7b53fac46
Synthesis route with 4 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc007b021o19dd8j9ulqxg",
"signature": "1eb287c6107593b12e3a09d7dbd874dd6bc1b85708d8fd526b4962b7b53fac46",
"contentHash": "b6a4529770e3a9ab401a3407c33ddf11e7ca4e9ce62cbb24b71b1064a80087f5",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisc0d0t019pa8dd3kj4wq5h",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-05115",
"moleculeId": "ng7jkgjpu83s25w5c9c9dhaw",
"routeLength": 4,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "ng7jkgjpu83s25w5c9c9dhaw",
"inchikey": "BKUATBAWLWPWDO-UHFFFAOYSA-N",
"smiles": "Nc1cccc(OCCN(CCCc2c[nH]c3ccccc23)C(=O)C(F)(F)F)c1N"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc007b021p19ddgewg5rbv",
"routeId": "cmisc007b021o19dd8j9ulqxg",
"moleculeId": "ng7jkgjpu83s25w5c9c9dhaw",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06150533;;492334\",\"rsmi\":\"O=[N+:1]([O-])[c:2]1[cH:3][cH:4][cH:5][c:6]([O:7][CH2:8][CH2:9][N:10]([CH2:11][CH2:12][CH2:13][c:14]2[cH:15][nH:16][c:17]3[cH:18][cH:19][cH:20][cH:21][c:22]23)[C:23](=[O:24])[C:25]([F:26])([F:27])[F:28])[c:29]1[NH2:30]>CCO.[Pd]>[NH2:1][c:2]1[cH:3][cH:4][cH:5][c:6]([O:7][CH2:8][CH2:9][N:10]([CH2:11][CH2:12][CH2:13][c:14]2[cH:15][nH:16][c:17]3[cH:18][cH:19][cH:20][cH:21][c:22]23)[C:23](=[O:24])[C:25]([F:26])([F:27])[F:28])[c:29]1[NH2:30]\"}",
"molecule": {
"id": "ng7jkgjpu83s25w5c9c9dhaw",
"inchikey": "BKUATBAWLWPWDO-UHFFFAOYSA-N",
"smiles": "Nc1cccc(OCCN(CCCc2c[nH]c3ccccc23)C(=O)C(F)(F)F)c1N"
},
"children": [
{
"id": "cmisc007b021q19dd67j9dsro",
"routeId": "cmisc007b021o19dd8j9ulqxg",
"moleculeId": "vj1oolq3m2m2k2nc4jcfs5l7",
"parentId": "cmisc007b021p19ddgewg5rbv",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06150533;;492333\",\"rsmi\":\"O=C(O[C:20](=[O:21])[C:22]([F:23])([F:24])[F:25])C(F)(F)F.[NH2:1][c:2]1[c:3]([O:4][CH2:5][CH2:6][NH:7][CH2:8][CH2:9][CH2:10][c:11]2[cH:12][nH:13][c:14]3[cH:15][cH:16][cH:17][cH:18][c:19]23)[cH:26][cH:27][cH:28][c:29]1[N+:30](=[O:31])[O-:32]>CCN(CC)CC.ClCCl>[NH2:1][c:2]1[c:3]([O:4][CH2:5][CH2:6][N:7]([CH2:8][CH2:9][CH2:10][c:11]2[cH:12][nH:13][c:14]3[cH:15][cH:16][cH:17][cH:18][c:19]23)[C:20](=[O:21])[C:22]([F:23])([F:24])[F:25])[cH:26][cH:27][cH:28][c:29]1[N+:30](=[O:31])[O-:32]\"}",
"molecule": {
"id": "vj1oolq3m2m2k2nc4jcfs5l7",
"inchikey": "QRVITJLVXUIULZ-UHFFFAOYSA-N",
"smiles": "Nc1c(OCCN(CCCc2c[nH]c3ccccc23)C(=O)C(F)(F)F)cccc1[N+](=O)[O-]"
},
"children": [
{
"id": "cmisc007b021r19ddgxv943ak",
"routeId": "cmisc007b021o19dd8j9ulqxg",
"moleculeId": "ic06704ek1uqjtl5vmcln8gt",
"parentId": "cmisc007b021q19dd67j9dsro",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06150533;;492331\",\"rsmi\":\"Cl[CH2:6][CH2:5][O:4][c:3]1[c:2]([NH2:1])[c:23]([N+:24](=[O:25])[O-:26])[cH:22][cH:21][cH:20]1.[NH2:7][CH2:8][CH2:9][CH2:10][c:11]1[cH:12][nH:13][c:14]2[cH:15][cH:16][cH:17][cH:18][c:19]12>CCOC(C)=O.CS(C)=O>[NH2:1][c:2]1[c:3]([O:4][CH2:5][CH2:6][NH:7][CH2:8][CH2:9][CH2:10][c:11]2[cH:12][nH:13][c:14]3[cH:15][cH:16][cH:17][cH:18][c:19]23)[cH:20][cH:21][cH:22][c:23]1[N+:24](=[O:25])[O-:26]\"}",
"molecule": {
"id": "ic06704ek1uqjtl5vmcln8gt",
"inchikey": "WVFSUKCFLMMPBR-UHFFFAOYSA-N",
"smiles": "Nc1c(OCCNCCCc2c[nH]c3ccccc23)cccc1[N+](=O)[O-]"
},
"children": [
{
"id": "cmisc007c021t19dd5d24i0x1",
"routeId": "cmisc007b021o19dd8j9ulqxg",
"moleculeId": "xjw9ogbw2ewrgti0emo9a4ot",
"parentId": "cmisc007b021r19ddgxv943ak",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "xjw9ogbw2ewrgti0emo9a4ot",
"inchikey": "OOIAXMPVZJKJHK-UHFFFAOYSA-N",
"smiles": "NCCCc1c[nH]c2ccccc12"
},
"children": []
},
{
"id": "cmisc007c021u19ddzt4z7fv6",
"routeId": "cmisc007b021o19dd8j9ulqxg",
"moleculeId": "gtk9dx2rbyfa83hggnnohhaz",
"parentId": "cmisc007b021r19ddgxv943ak",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US06150533;;492330\",\"rsmi\":\"Cl[CH2:5][CH2:6][Cl:7].[NH2:1][c:2]1[c:3]([OH:4])[cH:8][cH:9][cH:10][c:11]1[N+:12](=[O:13])[O-:14]>CCC(C)=O.O=C(O)O.[K+].[K+]>[NH2:1][c:2]1[c:3]([O:4][CH2:5][CH2:6][Cl:7])[cH:8][cH:9][cH:10][c:11]1[N+:12](=[O:13])[O-:14]\"}",
"molecule": {
"id": "gtk9dx2rbyfa83hggnnohhaz",
"inchikey": "KAGMABJVGLXKLQ-UHFFFAOYSA-N",
"smiles": "Nc1c(OCCCl)cccc1[N+](=O)[O-]"
},
"children": [
{
"id": "cmisc007c021v19dd759zrt1y",
"routeId": "cmisc007b021o19dd8j9ulqxg",
"moleculeId": "bshjo0e0l118gp1zuvvc45e2",
"parentId": "cmisc007c021u19ddzt4z7fv6",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "bshjo0e0l118gp1zuvvc45e2",
"inchikey": "WSLDOOZREJYCGB-UHFFFAOYSA-N",
"smiles": "ClCCCl"
},
"children": []
},
{
"id": "cmisc007c021w19dd7070npzh",
"routeId": "cmisc007b021o19dd8j9ulqxg",
"moleculeId": "c2avafflp11dlpl62xl2quos",
"parentId": "cmisc007c021u19ddzt4z7fv6",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "c2avafflp11dlpl62xl2quos",
"inchikey": "KUCWUAFNGCMZDB-UHFFFAOYSA-N",
"smiles": "Nc1c(O)cccc1[N+](=O)[O-]"
},
"children": []
}
]
}
]
},
{
"id": "cmisc007c021s19dd2horftll",
"routeId": "cmisc007b021o19dd8j9ulqxg",
"moleculeId": "o7l3883vfjoaemwsaqxvbeoi",
"parentId": "cmisc007b021q19dd67j9dsro",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "o7l3883vfjoaemwsaqxvbeoi",
"inchikey": "QAEDZJGFFMLHHQ-UHFFFAOYSA-N",
"smiles": "O=C(OC(=O)C(F)(F)F)C(F)(F)F"
},
"children": []
}
]
}
]
}
}