Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cn1cc(Br)cc(Nc2ccc(N3CCN(CCF)CC3)cn2)c1=O
InChiKey
SWCUMKUOIWJHAX-UHFFFAOYSA-N
Route Content Hash
02372a795c52afc158937a407e26bf9bcb08e1351f71fc023aa00a87b1a99f4d
Route Signature
9a8ac3f2932707fa5152eceea1de99b5a8ed8fee0b5c1268f5ea15a094f29885
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": "cmisc0adm01sd7qddocq0x8nf",
"signature": "9a8ac3f2932707fa5152eceea1de99b5a8ed8fee0b5c1268f5ea15a094f29885",
"contentHash": "02372a795c52afc158937a407e26bf9bcb08e1351f71fc023aa00a87b1a99f4d",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisc0adm01sc7qdd09mux01v",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-04047",
"moleculeId": "iv65t3yh8if3ztm60723o2jw",
"routeLength": 4,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "iv65t3yh8if3ztm60723o2jw",
"inchikey": "SWCUMKUOIWJHAX-UHFFFAOYSA-N",
"smiles": "Cn1cc(Br)cc(Nc2ccc(N3CCN(CCF)CC3)cn2)c1=O"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0adm01se7qddunob11w5",
"routeId": "cmisc0adm01sd7qddocq0x8nf",
"moleculeId": "iv65t3yh8if3ztm60723o2jw",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120010191A1;0928;1166140\",\"rsmi\":\"Br[c:7]1[cH:6][c:4]([Br:5])[cH:3][n:2]([CH3:1])[c:24]1=[O:25].[NH2:8][c:9]1[n:10][cH:11][c:12]([N:13]2[CH2:14][CH2:15][N:16]([CH2:17][CH2:18][F:19])[CH2:20][CH2:21]2)[cH:22][cH:23]1>C1COCCO1.CC1(C)c2cccc(P(c3ccccc3)c3ccccc3)c2Oc2c(P(c3ccccc3)c3ccccc3)cccc21.CO.ClCCl.O.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.O=C(O)O.[Cs+].[Cs+].[Pd].[Pd]>[CH3:1][n:2]1[cH:3][c:4]([Br:5])[cH:6][c:7]([NH:8][c:9]2[n:10][cH:11][c:12]([N:13]3[CH2:14][CH2:15][N:16]([CH2:17][CH2:18][F:19])[CH2:20][CH2:21]3)[cH:22][cH:23]2)[c:24]1=[O:25]\"}",
"molecule": {
"id": "iv65t3yh8if3ztm60723o2jw",
"inchikey": "SWCUMKUOIWJHAX-UHFFFAOYSA-N",
"smiles": "Cn1cc(Br)cc(Nc2ccc(N3CCN(CCF)CC3)cn2)c1=O"
},
"children": [
{
"id": "cmisc0adn01sf7qddx1klsi42",
"routeId": "cmisc0adm01sd7qddocq0x8nf",
"moleculeId": "qn483ddq3cq18hpdmdozc0fi",
"parentId": "cmisc0adm01se7qddunob11w5",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "qn483ddq3cq18hpdmdozc0fi",
"inchikey": "AOJAJTJZSBVNPU-UHFFFAOYSA-N",
"smiles": "Cn1cc(Br)cc(Br)c1=O"
},
"children": []
},
{
"id": "cmisc0adn01sg7qdd3t0zrl5z",
"routeId": "cmisc0adm01sd7qddocq0x8nf",
"moleculeId": "r9b5qskuqf8dc2b0gvzf30ro",
"parentId": "cmisc0adm01se7qddunob11w5",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120010191A1;0926;1166139\",\"rsmi\":\"O=[N+:1]([O-])[c:2]1[n:3][cH:4][c:5]([N:6]2[CH2:7][CH2:8][N:9]([CH2:10][CH2:11][F:12])[CH2:13][CH2:14]2)[cH:15][cH:16]1>CCO>[NH2:1][c:2]1[n:3][cH:4][c:5]([N:6]2[CH2:7][CH2:8][N:9]([CH2:10][CH2:11][F:12])[CH2:13][CH2:14]2)[cH:15][cH:16]1\"}",
"molecule": {
"id": "r9b5qskuqf8dc2b0gvzf30ro",
"inchikey": "ILBMDXSETMZACM-UHFFFAOYSA-N",
"smiles": "Nc1ccc(N2CCN(CCF)CC2)cn1"
},
"children": [
{
"id": "cmisc0adn01sh7qddmy9nr2tt",
"routeId": "cmisc0adm01sd7qddocq0x8nf",
"moleculeId": "yhstj3bkhd3ue2b6fsidk0fo",
"parentId": "cmisc0adn01sg7qdd3t0zrl5z",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120010191A1;0924;1166138\",\"rsmi\":\"Br[CH2:12][CH2:13][F:14].[O:1]=[N+:2]([O-:3])[c:4]1[cH:5][cH:6][c:7]([N:8]2[CH2:9][CH2:10][NH:11][CH2:15][CH2:16]2)[cH:17][n:18]1>C1CCOC1.CN(C)C=O.CO.ClCCl.O.O=C(O)O.[K+].[K+]>[O:1]=[N+:2]([O-:3])[c:4]1[cH:5][cH:6][c:7]([N:8]2[CH2:9][CH2:10][N:11]([CH2:12][CH2:13][F:14])[CH2:15][CH2:16]2)[cH:17][n:18]1\"}",
"molecule": {
"id": "yhstj3bkhd3ue2b6fsidk0fo",
"inchikey": "PTNMDMGETHJHJB-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1ccc(N2CCN(CCF)CC2)cn1"
},
"children": [
{
"id": "cmisc0adn01si7qdduninhmfk",
"routeId": "cmisc0adm01sd7qddocq0x8nf",
"moleculeId": "v9di8ijgaych0nravj401cow",
"parentId": "cmisc0adn01sh7qddmy9nr2tt",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "v9di8ijgaych0nravj401cow",
"inchikey": "JTLAIKFGRHDNQM-UHFFFAOYSA-N",
"smiles": "FCCBr"
},
"children": []
},
{
"id": "cmisc0adn01sj7qddz9ith1yy",
"routeId": "cmisc0adm01sd7qddocq0x8nf",
"moleculeId": "uuz0ph5whtra9flsh6u3edlt",
"parentId": "cmisc0adn01sh7qddmy9nr2tt",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120010191A1;0922;1166137\",\"rsmi\":\"Br[c:7]1[cH:6][cH:5][c:4]([N+:2](=[O:1])[O-:3])[n:15][cH:14]1.[NH:8]1[CH2:9][CH2:10][NH:11][CH2:12][CH2:13]1>CC#N>[O:1]=[N+:2]([O-:3])[c:4]1[cH:5][cH:6][c:7]([N:8]2[CH2:9][CH2:10][NH:11][CH2:12][CH2:13]2)[cH:14][n:15]1\"}",
"molecule": {
"id": "uuz0ph5whtra9flsh6u3edlt",
"inchikey": "UBCDLQPOKISIDX-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1ccc(N2CCNCC2)cn1"
},
"children": [
{
"id": "cmisc0adn01sk7qddslw12c07",
"routeId": "cmisc0adm01sd7qddocq0x8nf",
"moleculeId": "bdrn9sc0m79r24owe28sdsu4",
"parentId": "cmisc0adn01sj7qddz9ith1yy",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "bdrn9sc0m79r24owe28sdsu4",
"inchikey": "GLUUGHFHXGJENI-UHFFFAOYSA-N",
"smiles": "C1CNCCN1"
},
"children": []
},
{
"id": "cmisc0adn01sl7qdde95twhlz",
"routeId": "cmisc0adm01sd7qddocq0x8nf",
"moleculeId": "a30p1zzxqh2bhnex2a0w617j",
"parentId": "cmisc0adn01sj7qddz9ith1yy",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "a30p1zzxqh2bhnex2a0w617j",
"inchikey": "ATXXLNCPVSUCNK-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1ccc(Br)cn1"
},
"children": []
}
]
}
]
}
]
}
]
}
}