Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCN(CC)C(=O)Nc1c[nH]nc1-c1nc2cc(F)c(NCCN(C)C)cc2[nH]1
InChiKey
XNQAGURRHHSIBD-UHFFFAOYSA-N
Route Content Hash
ccbc191098a1c11a67dbf0d4230cec391de16901af05ecb5603406276f0dd425
Route Signature
3191bbb57b17b955f50341d954cb85ac3e96cb1e85f517e2e8affa8721f4cf11
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": "cmisc0ao602x27qdd8qryme7s",
"signature": "3191bbb57b17b955f50341d954cb85ac3e96cb1e85f517e2e8affa8721f4cf11",
"contentHash": "ccbc191098a1c11a67dbf0d4230cec391de16901af05ecb5603406276f0dd425",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisc0ao602x17qddahr87oki",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-03529",
"moleculeId": "sle4fq9bl32zvp9ouma3a511",
"routeLength": 5,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "sle4fq9bl32zvp9ouma3a511",
"inchikey": "XNQAGURRHHSIBD-UHFFFAOYSA-N",
"smiles": "CCN(CC)C(=O)Nc1c[nH]nc1-c1nc2cc(F)c(NCCN(C)C)cc2[nH]1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0ao702x37qddirvj09lm",
"routeId": "cmisc0ao602x27qdd8qryme7s",
"moleculeId": "sle4fq9bl32zvp9ouma3a511",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090197866A1;0182;744958\",\"rsmi\":\"C1CCC([n:11]2[cH:10][c:9]([NH:8][C:6]([N:3]([CH2:2][CH3:1])[CH2:4][CH3:5])=[O:7])[c:13](-[c:14]3[n:15][c:16]4[c:17]([cH:18][c:19]([NH:20][CH2:21][CH2:22][N:23]([CH3:24])[CH3:25])[c:26]([F:27])[cH:28]4)[nH:29]3)[n:12]2)OC1>ClCCl.O=C(O)C(F)(F)F>[CH3:1][CH2:2][N:3]([CH2:4][CH3:5])[C:6](=[O:7])[NH:8][c:9]1[cH:10][nH:11][n:12][c:13]1-[c:14]1[n:15][c:16]2[c:17]([cH:18][c:19]([NH:20][CH2:21][CH2:22][N:23]([CH3:24])[CH3:25])[c:26]([F:27])[cH:28]2)[nH:29]1\"}",
"molecule": {
"id": "sle4fq9bl32zvp9ouma3a511",
"inchikey": "XNQAGURRHHSIBD-UHFFFAOYSA-N",
"smiles": "CCN(CC)C(=O)Nc1c[nH]nc1-c1nc2cc(F)c(NCCN(C)C)cc2[nH]1"
},
"children": [
{
"id": "cmisc0ao702x47qddm3mvz2t8",
"routeId": "cmisc0ao602x27qdd8qryme7s",
"moleculeId": "nehtt1qma6rkaprr034l812v",
"parentId": "cmisc0ao702x37qddirvj09lm",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090197866A1;0180;744957\",\"rsmi\":\"Cl[C:6]([N:3]([CH2:2][CH3:1])[CH2:4][CH3:5])=[O:7].[NH2:8][c:9]1[cH:10][n:11]([CH:12]2[CH2:13][CH2:14][CH2:15][CH2:16][O:17]2)[n:18][c:19]1-[c:20]1[n:21][c:22]2[c:23]([cH:24][c:25]([NH:26][CH2:27][CH2:28][N:29]([CH3:30])[CH3:31])[c:32]([F:33])[cH:34]2)[nH:35]1>C1CCOC1.CCN(C(C)C)C(C)C.O>[CH3:1][CH2:2][N:3]([CH2:4][CH3:5])[C:6](=[O:7])[NH:8][c:9]1[cH:10][n:11]([CH:12]2[CH2:13][CH2:14][CH2:15][CH2:16][O:17]2)[n:18][c:19]1-[c:20]1[n:21][c:22]2[c:23]([cH:24][c:25]([NH:26][CH2:27][CH2:28][N:29]([CH3:30])[CH3:31])[c:32]([F:33])[cH:34]2)[nH:35]1\"}",
"molecule": {
"id": "nehtt1qma6rkaprr034l812v",
"inchikey": "XMNCWGPHEBQXEA-UHFFFAOYSA-N",
"smiles": "CCN(CC)C(=O)Nc1cn(C2CCCCO2)nc1-c1nc2cc(F)c(NCCN(C)C)cc2[nH]1"
},
"children": [
{
"id": "cmisc0ao702x57qdd9u7me9us",
"routeId": "cmisc0ao602x27qdd8qryme7s",
"moleculeId": "pr85tmot8h6nkusmpt3uajwc",
"parentId": "cmisc0ao702x47qddm3mvz2t8",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "pr85tmot8h6nkusmpt3uajwc",
"inchikey": "OFCCYDUUBNUJIB-UHFFFAOYSA-N",
"smiles": "CCN(CC)C(=O)Cl"
},
"children": []
},
{
"id": "cmisc0ao702x67qdd4lbs7a7f",
"routeId": "cmisc0ao602x27qdd8qryme7s",
"moleculeId": "rthixb9q0ox3i0hedmhjq5sl",
"parentId": "cmisc0ao702x47qddm3mvz2t8",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090197866A1;0178;744956\",\"rsmi\":\"O=[N+:27]([O-])[c:26]1[c:16](-[c:15]2[n:14][c:10]3[c:9]([cH:8][c:7]([NH:6][CH2:5][CH2:4][N:2]([CH3:1])[CH3:3])[c:12]([F:13])[cH:11]3)[nH:28]2)[n:17][n:18]([CH:19]2[CH2:20][CH2:21][CH2:22][CH2:23][O:24]2)[cH:25]1>CO.[H][H].[Pd]>[CH3:1][N:2]([CH3:3])[CH2:4][CH2:5][NH:6][c:7]1[cH:8][c:9]2[c:10]([cH:11][c:12]1[F:13])[n:14][c:15](-[c:16]1[n:17][n:18]([CH:19]3[CH2:20][CH2:21][CH2:22][CH2:23][O:24]3)[cH:25][c:26]1[NH2:27])[nH:28]2\"}",
"molecule": {
"id": "rthixb9q0ox3i0hedmhjq5sl",
"inchikey": "ZSPYCXLMFPSGJI-UHFFFAOYSA-N",
"smiles": "CN(C)CCNc1cc2[nH]c(-c3nn(C4CCCCO4)cc3N)nc2cc1F"
},
"children": [
{
"id": "cmisc0ao702x77qdd3t9lq3ie",
"routeId": "cmisc0ao602x27qdd8qryme7s",
"moleculeId": "ugs17jjw9nx7kdpnct2ouex8",
"parentId": "cmisc0ao702x67qdd4lbs7a7f",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090197866A1;0177;744955\",\"rsmi\":\"O=[CH:15][c:16]1[n:17][n:18]([CH:19]2[CH2:20][CH2:21][CH2:22][CH2:23][O:24]2)[cH:25][c:26]1[N+:27](=[O:28])[O-:29].[CH3:1][N:2]([CH3:3])[CH2:4][CH2:5][NH:6][c:7]1[cH:8][c:9]([NH2:30])[c:10]([NH2:14])[cH:11][c:12]1[F:13]>CO>[CH3:1][N:2]([CH3:3])[CH2:4][CH2:5][NH:6][c:7]1[cH:8][c:9]2[c:10]([cH:11][c:12]1[F:13])[n:14][c:15](-[c:16]1[n:17][n:18]([CH:19]3[CH2:20][CH2:21][CH2:22][CH2:23][O:24]3)[cH:25][c:26]1[N+:27](=[O:28])[O-:29])[nH:30]2\"}",
"molecule": {
"id": "ugs17jjw9nx7kdpnct2ouex8",
"inchikey": "AQUOFPPCSPFALO-UHFFFAOYSA-N",
"smiles": "CN(C)CCNc1cc2[nH]c(-c3nn(C4CCCCO4)cc3[N+](=O)[O-])nc2cc1F"
},
"children": [
{
"id": "cmisc0ao702x87qdd5ghqcdt2",
"routeId": "cmisc0ao602x27qdd8qryme7s",
"moleculeId": "rogas8596wlrljj90x694naa",
"parentId": "cmisc0ao702x77qdd3t9lq3ie",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090197866A1;0176;744954\",\"rsmi\":\"O=[N+:12]([O-])[c:11]1[cH:10][c:8]([F:9])[c:7]([NH:6][CH2:5][CH2:4][N:2]([CH3:1])[CH3:3])[cH:15][c:13]1[NH2:14]>CO.[H][H].[Pd]>[CH3:1][N:2]([CH3:3])[CH2:4][CH2:5][NH:6][c:7]1[c:8]([F:9])[cH:10][c:11]([NH2:12])[c:13]([NH2:14])[cH:15]1\"}",
"molecule": {
"id": "rogas8596wlrljj90x694naa",
"inchikey": "XAGAFJDBKWQYCI-UHFFFAOYSA-N",
"smiles": "CN(C)CCNc1cc(N)c(N)cc1F"
},
"children": [
{
"id": "cmisc0ao802xa7qdd240s82a3",
"routeId": "cmisc0ao602x27qdd8qryme7s",
"moleculeId": "kt3wbl34sif3znzy6aanv3o6",
"parentId": "cmisc0ao702x87qdd5ghqcdt2",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "kt3wbl34sif3znzy6aanv3o6",
"inchikey": "XYNYUSCDSKJNQK-UHFFFAOYSA-N",
"smiles": "CN(C)CCNc1cc(N)c([N+](=O)[O-])cc1F"
},
"children": []
}
]
},
{
"id": "cmisc0ao702x97qddai7xkub9",
"routeId": "cmisc0ao602x27qdd8qryme7s",
"moleculeId": "tp0isajmktfe2bhzmb95x8aj",
"parentId": "cmisc0ao702x77qdd3t9lq3ie",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "tp0isajmktfe2bhzmb95x8aj",
"inchikey": "JNXUHFBJQROOSR-UHFFFAOYSA-N",
"smiles": "O=Cc1nn(C2CCCCO2)cc1[N+](=O)[O-]"
},
"children": []
}
]
}
]
}
]
}
]
}
}