Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CN1CCCN(c2cc3[nH]c(-c4nn(C5CCCCO5)cc4N)nc3cc2F)CC1
InChiKey
LPXXSGLLBAIDNZ-UHFFFAOYSA-N
Route Content Hash
f8884d7a317c80c14c4c8c559a2744dd2043a34548b19cedc3408cb7eb69f498
Route Signature
2ba660810b35cd50cbaa0b74d8656aa4e355613163812ae45b97fb1178c3ad0a
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": "cmisc0agb022z7qdds17wpd0g",
"signature": "2ba660810b35cd50cbaa0b74d8656aa4e355613163812ae45b97fb1178c3ad0a",
"contentHash": "f8884d7a317c80c14c4c8c559a2744dd2043a34548b19cedc3408cb7eb69f498",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisc0agb022y7qdd51bx7c5y",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-02820",
"moleculeId": "fgzvgipem1v5f6yj7us4ovql",
"routeLength": 4,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "fgzvgipem1v5f6yj7us4ovql",
"inchikey": "LPXXSGLLBAIDNZ-UHFFFAOYSA-N",
"smiles": "CN1CCCN(c2cc3[nH]c(-c4nn(C5CCCCO5)cc4N)nc3cc2F)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0agc02307qdd6e3fbd19",
"routeId": "cmisc0agb022z7qdds17wpd0g",
"moleculeId": "fgzvgipem1v5f6yj7us4ovql",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US09126969B2;0204;1663587\",\"rsmi\":\"O=[N+:27]([O-])[c:26]1[c:16](-[c:15]2[n:14][c:10]3[c:9]([cH:8][c:7]([N:6]4[CH2:5][CH2:4][CH2:3][N:2]([CH3:1])[CH2:30][CH2:29]4)[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]1[CH2:3][CH2:4][CH2:5][N:6]([c:7]2[cH:8][c:9]3[c:10]([cH:11][c:12]2[F:13])[n:14][c:15](-[c:16]2[n:17][n:18]([CH:19]4[CH2:20][CH2:21][CH2:22][CH2:23][O:24]4)[cH:25][c:26]2[NH2:27])[nH:28]3)[CH2:29][CH2:30]1\"}",
"molecule": {
"id": "fgzvgipem1v5f6yj7us4ovql",
"inchikey": "LPXXSGLLBAIDNZ-UHFFFAOYSA-N",
"smiles": "CN1CCCN(c2cc3[nH]c(-c4nn(C5CCCCO5)cc4N)nc3cc2F)CC1"
},
"children": [
{
"id": "cmisc0agc02317qddkmdesl41",
"routeId": "cmisc0agb022z7qdds17wpd0g",
"moleculeId": "r3auequ1bk4c1f6tssno57da",
"parentId": "cmisc0agc02307qdd6e3fbd19",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US09126969B2;0202;1663586\",\"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]1[CH2:3][CH2:4][CH2:5][N:6]([c:7]2[cH:8][c:9]([NH2:30])[c:10]([NH2:14])[cH:11][c:12]2[F:13])[CH2:31][CH2:32]1>CN(C)C=O>[CH3:1][N:2]1[CH2:3][CH2:4][CH2:5][N:6]([c:7]2[cH:8][c:9]3[c:10]([cH:11][c:12]2[F:13])[n:14][c:15](-[c:16]2[n:17][n:18]([CH:19]4[CH2:20][CH2:21][CH2:22][CH2:23][O:24]4)[cH:25][c:26]2[N+:27](=[O:28])[O-:29])[nH:30]3)[CH2:31][CH2:32]1\"}",
"molecule": {
"id": "r3auequ1bk4c1f6tssno57da",
"inchikey": "KKYZJXPBSKPBSI-UHFFFAOYSA-N",
"smiles": "CN1CCCN(c2cc3[nH]c(-c4nn(C5CCCCO5)cc4[N+](=O)[O-])nc3cc2F)CC1"
},
"children": [
{
"id": "cmisc0agc02327qdd8r190fsk",
"routeId": "cmisc0agb022z7qdds17wpd0g",
"moleculeId": "erms7xwjjjh508alaoc7di8y",
"parentId": "cmisc0agc02317qddkmdesl41",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US09126969B2;0200;1663585\",\"rsmi\":\"O=[N+:12]([O-])[c:11]1[cH:10][c:8]([F:9])[c:7]([N:6]2[CH2:5][CH2:4][CH2:3][N:2]([CH3:1])[CH2:17][CH2:16]2)[cH:15][c:13]1[NH2:14]>CO.[H][H].[Pd]>[CH3:1][N:2]1[CH2:3][CH2:4][CH2:5][N:6]([c:7]2[c:8]([F:9])[cH:10][c:11]([NH2:12])[c:13]([NH2:14])[cH:15]2)[CH2:16][CH2:17]1\"}",
"molecule": {
"id": "erms7xwjjjh508alaoc7di8y",
"inchikey": "XUTVUCJNPUKNCW-UHFFFAOYSA-N",
"smiles": "CN1CCCN(c2cc(N)c(N)cc2F)CC1"
},
"children": [
{
"id": "cmisc0agd02347qdd2ujopv1p",
"routeId": "cmisc0agb022z7qdds17wpd0g",
"moleculeId": "ulgcvu117fo5udvbcfernn1y",
"parentId": "cmisc0agc02327qdd8r190fsk",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US09126969B2;0198;1663584\",\"rsmi\":\"F[c:7]1[cH:8][c:9]([NH2:10])[c:11]([N+:12](=[O:13])[O-:14])[cH:15][c:16]1[F:17].[CH3:1][N:2]1[CH2:3][CH2:4][CH2:5][NH:6][CH2:18][CH2:19]1>CN(C)C=O.O.O=C(O)O.[Na+]>[CH3:1][N:2]1[CH2:3][CH2:4][CH2:5][N:6]([c:7]2[cH:8][c:9]([NH2:10])[c:11]([N+:12](=[O:13])[O-:14])[cH:15][c:16]2[F:17])[CH2:18][CH2:19]1\"}",
"molecule": {
"id": "ulgcvu117fo5udvbcfernn1y",
"inchikey": "UDAVIPFGPZCLEF-UHFFFAOYSA-N",
"smiles": "CN1CCCN(c2cc(N)c([N+](=O)[O-])cc2F)CC1"
},
"children": [
{
"id": "cmisc0agd02357qdd0dshszv3",
"routeId": "cmisc0agb022z7qdds17wpd0g",
"moleculeId": "k4w6700geo826aa34f2vhmz7",
"parentId": "cmisc0agd02347qdd2ujopv1p",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "k4w6700geo826aa34f2vhmz7",
"inchikey": "FXHRAKUEZPSMLJ-UHFFFAOYSA-N",
"smiles": "CN1CCCNCC1"
},
"children": []
},
{
"id": "cmisc0agd02367qddfk0g84j8",
"routeId": "cmisc0agb022z7qdds17wpd0g",
"moleculeId": "km0p8921d8u7328zy6s5pdjt",
"parentId": "cmisc0agd02347qdd2ujopv1p",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "km0p8921d8u7328zy6s5pdjt",
"inchikey": "WDMCABATCGQAKK-UHFFFAOYSA-N",
"smiles": "Nc1cc(F)c(F)cc1[N+](=O)[O-]"
},
"children": []
}
]
}
]
},
{
"id": "cmisc0agc02337qddjq0v3sdf",
"routeId": "cmisc0agb022z7qdds17wpd0g",
"moleculeId": "tp0isajmktfe2bhzmb95x8aj",
"parentId": "cmisc0agc02317qddkmdesl41",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "tp0isajmktfe2bhzmb95x8aj",
"inchikey": "JNXUHFBJQROOSR-UHFFFAOYSA-N",
"smiles": "O=Cc1nn(C2CCCCO2)cc1[N+](=O)[O-]"
},
"children": []
}
]
}
]
}
}