Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCN(CC)CCOc1ccc(C#Cc2ccc(Br)cn2)cc1
InChiKey
DVHCSJVXCXZHOW-UHFFFAOYSA-N
Route Signature
6c8536d5200dc1f6cf2493508692264d15171da5b57cc0cebe5f74bcd752437e
Synthesis route with 4 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0a9y01f77qddl5bz78il",
"signature": "6c8536d5200dc1f6cf2493508692264d15171da5b57cc0cebe5f74bcd752437e",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisc0a9y01f67qdddh5vzs18",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-05871",
"moleculeId": "k7qbhsjbzy2qsqt0oxqx7rrq",
"routeLength": 4,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "k7qbhsjbzy2qsqt0oxqx7rrq",
"inchikey": "DVHCSJVXCXZHOW-UHFFFAOYSA-N",
"smiles": "CCN(CC)CCOc1ccc(C#Cc2ccc(Br)cn2)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0a9y01f87qdd56rqj3fe",
"routeId": "cmisc0a9y01f77qddl5bz78il",
"moleculeId": "k7qbhsjbzy2qsqt0oxqx7rrq",
"parentId": null,
"reactionStepId": "zkmr85pfyc7cw0mqhmgrpi1d",
"isLeaf": false,
"molecule": {
"id": "k7qbhsjbzy2qsqt0oxqx7rrq",
"inchikey": "DVHCSJVXCXZHOW-UHFFFAOYSA-N",
"smiles": "CCN(CC)CCOc1ccc(C#Cc2ccc(Br)cn2)cc1"
},
"reactionStep": {
"id": "zkmr85pfyc7cw0mqhmgrpi1d",
"reactionHash": "2502b4434a42d17dd325d76101ca15d0c9347234d1b83f7da6d17158684d09e8",
"template": null,
"metadata": "{\"ID\":\"US20090069282A1;0370;677567\",\"rsmi\":\"Br[c:15]1[n:16][cH:17][c:18]([Br:19])[cH:20][cH:21]1.[CH3:1][CH2:2][N:3]([CH2:4][CH3:5])[CH2:6][CH2:7][O:8][c:9]1[cH:10][cH:11][c:12]([C:13]#[CH:14])[cH:22][cH:23]1>CC(C)NC(C)C.CCN(C(C)C)C(C)C.CN(C)C=O>[CH3:1][CH2:2][N:3]([CH2:4][CH3:5])[CH2:6][CH2:7][O:8][c:9]1[cH:10][cH:11][c:12]([C:13]#[C:14][c:15]2[n:16][cH:17][c:18]([Br:19])[cH:20][cH:21]2)[cH:22][cH:23]1\"}"
},
"children": [
{
"id": "cmisc0a9y01f97qddu0pqg0la",
"routeId": "cmisc0a9y01f77qddl5bz78il",
"moleculeId": "av032b1peb3l4sfs9sc2ty81",
"parentId": "cmisc0a9y01f87qdd56rqj3fe",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "av032b1peb3l4sfs9sc2ty81",
"inchikey": "ZHXUWDPHUQHFOV-UHFFFAOYSA-N",
"smiles": "Brc1ccc(Br)nc1"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc0a9z01fa7qddol441lnv",
"routeId": "cmisc0a9y01f77qddl5bz78il",
"moleculeId": "lm9ewju8i5pq40iilr18sl3w",
"parentId": "cmisc0a9y01f87qdd56rqj3fe",
"reactionStepId": "oud73b0orhgws7lllgq1r3rr",
"isLeaf": false,
"molecule": {
"id": "lm9ewju8i5pq40iilr18sl3w",
"inchikey": "FTSRSRUYNIXOAD-UHFFFAOYSA-N",
"smiles": "C#Cc1ccc(OCCN(CC)CC)cc1"
},
"reactionStep": {
"id": "oud73b0orhgws7lllgq1r3rr",
"reactionHash": "f7dec33b69c5344282462454b308cecbb9e9a5df3e680d86274cc81b435aa1b7",
"template": null,
"metadata": "{\"ID\":\"US20090069282A1;0365;677566\",\"rsmi\":\"C[Si](C)(C)[C:1]#[C:2][c:3]1[cH:4][cH:5][c:6]([O:7][CH2:8][CH2:9][N:10]([CH2:11][CH3:12])[CH2:13][CH3:14])[cH:15][cH:16]1>C1CCOC1.CCCC[N+](CCCC)(CCCC)CCCC.F>[CH:1]#[C:2][c:3]1[cH:4][cH:5][c:6]([O:7][CH2:8][CH2:9][N:10]([CH2:11][CH3:12])[CH2:13][CH3:14])[cH:15][cH:16]1\"}"
},
"children": [
{
"id": "cmisc0a9z01fb7qddd2mfv6y3",
"routeId": "cmisc0a9y01f77qddl5bz78il",
"moleculeId": "fja95vucfib417t17sauoy31",
"parentId": "cmisc0a9z01fa7qddol441lnv",
"reactionStepId": "torrya9kguxsw1ezowb1w1ec",
"isLeaf": false,
"molecule": {
"id": "fja95vucfib417t17sauoy31",
"inchikey": "LAJVLSFDGZHXQT-UHFFFAOYSA-N",
"smiles": "CCN(CC)CCOc1ccc(C#C[Si](C)(C)C)cc1"
},
"reactionStep": {
"id": "torrya9kguxsw1ezowb1w1ec",
"reactionHash": "124953010fe47bf365a3ff06b74317f4e7206ecedb445f7bb5da6049307749a0",
"template": null,
"metadata": "{\"ID\":\"US20090069282A1;0360;677565\",\"rsmi\":\"Br[c:12]1[cH:11][cH:10][c:9]([O:8][CH2:7][CH2:6][N:3]([CH2:2][CH3:1])[CH2:4][CH3:5])[cH:20][cH:19]1.[CH:13]#[C:14][Si:15]([CH3:16])([CH3:17])[CH3:18]>C1CCNCC1>[CH3:1][CH2:2][N:3]([CH2:4][CH3:5])[CH2:6][CH2:7][O:8][c:9]1[cH:10][cH:11][c:12]([C:13]#[C:14][Si:15]([CH3:16])([CH3:17])[CH3:18])[cH:19][cH:20]1\"}"
},
"children": [
{
"id": "cmisc0a9z01fc7qddomxoviv2",
"routeId": "cmisc0a9y01f77qddl5bz78il",
"moleculeId": "cssxldth70rl6oepzax0zncs",
"parentId": "cmisc0a9z01fb7qddd2mfv6y3",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "cssxldth70rl6oepzax0zncs",
"inchikey": "CWMFRHBXRUITQE-UHFFFAOYSA-N",
"smiles": "C#C[Si](C)(C)C"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc0a9z01fd7qdd9xztikrv",
"routeId": "cmisc0a9y01f77qddl5bz78il",
"moleculeId": "xm0501kp5rkh7h4cl5m9oddt",
"parentId": "cmisc0a9z01fb7qddd2mfv6y3",
"reactionStepId": "za91tjkq336vsfa504x90s14",
"isLeaf": false,
"molecule": {
"id": "xm0501kp5rkh7h4cl5m9oddt",
"inchikey": "XKIFTEHOCFPRJE-UHFFFAOYSA-N",
"smiles": "CCN(CC)CCOc1ccc(Br)cc1"
},
"reactionStep": {
"id": "za91tjkq336vsfa504x90s14",
"reactionHash": "140743487a47a013ff0651d83483cecc91e7021f2a1045e7f9321c7bc5d63fb9",
"template": null,
"metadata": "{\"ID\":\"US20090069282A1;0355;677564\",\"rsmi\":\"Cl[CH2:7][CH2:6][N:3]([CH2:2][CH3:1])[CH2:4][CH3:5].[OH:8][c:9]1[cH:10][cH:11][c:12]([Br:13])[cH:14][cH:15]1>CN(C)C=O.Cl.O=C(O)O.[K+].[K+]>[CH3:1][CH2:2][N:3]([CH2:4][CH3:5])[CH2:6][CH2:7][O:8][c:9]1[cH:10][cH:11][c:12]([Br:13])[cH:14][cH:15]1\"}"
},
"children": [
{
"id": "cmisc0a9z01fe7qddhcqy7xme",
"routeId": "cmisc0a9y01f77qddl5bz78il",
"moleculeId": "gn93upsha5uatpe1kycn48kr",
"parentId": "cmisc0a9z01fd7qdd9xztikrv",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "gn93upsha5uatpe1kycn48kr",
"inchikey": "YMDNODNLFSHHCV-UHFFFAOYSA-N",
"smiles": "CCN(CC)CCCl"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc0a9z01ff7qddrrh7prd2",
"routeId": "cmisc0a9y01f77qddl5bz78il",
"moleculeId": "lyeju1ike0isxonwa7r2hc3j",
"parentId": "cmisc0a9z01fd7qdd9xztikrv",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "lyeju1ike0isxonwa7r2hc3j",
"inchikey": "GZFGOTFRPZRKDS-UHFFFAOYSA-N",
"smiles": "Oc1ccc(Br)cc1"
},
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
]
}
}