Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=C(Nc1cccnc1)N1CCN(Cc2ccc3c(c2)OC(F)(F)O3)CC1
InChiKey
RFSSDZNSBWBBLR-UHFFFAOYSA-N
Route Content Hash
f781d6f7c2a5c860e40aed470c16d6d3163a9dfaf575403719a3265ccc04f847
Route Signature
81705d6a85e078a0bf73e38fa2d15ad4e7b4caac10c78ab6fcd76e6291e4b639
Synthesis route with 2 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzwqp009azfdds4twuubj",
"signature": "81705d6a85e078a0bf73e38fa2d15ad4e7b4caac10c78ab6fcd76e6291e4b639",
"contentHash": "f781d6f7c2a5c860e40aed470c16d6d3163a9dfaf575403719a3265ccc04f847",
"length": 2,
"isConvergent": true
},
"target": {
"id": "cmisc0fpq00aqboddp3cag07q",
"benchmarkSetId": "cmisc0flu0000boddjstwifeo",
"targetId": "n5-03899",
"moleculeId": "mcbiuxdzylbeiticupw0f6z0",
"routeLength": 2,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "mcbiuxdzylbeiticupw0f6z0",
"inchikey": "RFSSDZNSBWBBLR-UHFFFAOYSA-N",
"smiles": "O=C(Nc1cccnc1)N1CCN(Cc2ccc3c(c2)OC(F)(F)O3)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 2
},
"rootNode": {
"id": "cmisbzwqp009bzfddf703gq4g",
"routeId": "cmisbzwqp009azfdds4twuubj",
"moleculeId": "mcbiuxdzylbeiticupw0f6z0",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150099761A1;0080;1675002\",\"rsmi\":\"[NH:10]1[CH2:11][CH2:12][N:13]([CH2:14][c:15]2[cH:16][c:17]3[c:18]([cH:19][cH:20]2)[O:21][C:22]([F:23])([F:24])[O:25]3)[CH2:26][CH2:27]1.c1ccc(O[C:2](=[O:1])[NH:3][c:4]2[cH:5][cH:6][cH:7][n:8][cH:9]2)cc1>CS(C)=O.O>[O:1]=[C:2]([NH:3][c:4]1[cH:5][cH:6][cH:7][n:8][cH:9]1)[N:10]1[CH2:11][CH2:12][N:13]([CH2:14][c:15]2[cH:16][c:17]3[c:18]([cH:19][cH:20]2)[O:21][C:22]([F:23])([F:24])[O:25]3)[CH2:26][CH2:27]1\"}",
"molecule": {
"id": "mcbiuxdzylbeiticupw0f6z0",
"inchikey": "RFSSDZNSBWBBLR-UHFFFAOYSA-N",
"smiles": "O=C(Nc1cccnc1)N1CCN(Cc2ccc3c(c2)OC(F)(F)O3)CC1"
},
"children": [
{
"id": "cmisbzwqp009czfddbzdc4x11",
"routeId": "cmisbzwqp009azfdds4twuubj",
"moleculeId": "ec4add8n8qk96cjg2kjiidle",
"parentId": "cmisbzwqp009bzfddf703gq4g",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150099761A1;0071;1674998\",\"rsmi\":\"O=[CH:9][c:8]1[cH:7][c:6]2[c:5]([cH:17][cH:16]1)[O:4][C:2]([F:1])([F:3])[O:18]2.[NH:10]1[CH2:11][CH2:12][NH:13][CH2:14][CH2:15]1>CO.O.O.[Pd+2]>[F:1][C:2]1([F:3])[O:4][c:5]2[c:6]([cH:7][c:8]([CH2:9][N:10]3[CH2:11][CH2:12][NH:13][CH2:14][CH2:15]3)[cH:16][cH:17]2)[O:18]1\"}",
"molecule": {
"id": "ec4add8n8qk96cjg2kjiidle",
"inchikey": "MPZINTHEMFDGTH-UHFFFAOYSA-N",
"smiles": "FC1(F)Oc2ccc(CN3CCNCC3)cc2O1"
},
"children": [
{
"id": "cmisbzwqq009ezfdd8tobd8p6",
"routeId": "cmisbzwqp009azfdds4twuubj",
"moleculeId": "bdrn9sc0m79r24owe28sdsu4",
"parentId": "cmisbzwqp009czfddbzdc4x11",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "bdrn9sc0m79r24owe28sdsu4",
"inchikey": "GLUUGHFHXGJENI-UHFFFAOYSA-N",
"smiles": "C1CNCCN1"
},
"children": []
},
{
"id": "cmisbzwqq009fzfddpsyopxn6",
"routeId": "cmisbzwqp009azfdds4twuubj",
"moleculeId": "dikpq2iofl6hmjq738ny7p4n",
"parentId": "cmisbzwqp009czfddbzdc4x11",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "dikpq2iofl6hmjq738ny7p4n",
"inchikey": "GGERGLKEDUUSAP-UHFFFAOYSA-N",
"smiles": "O=Cc1ccc2c(c1)OC(F)(F)O2"
},
"children": []
}
]
},
{
"id": "cmisbzwqp009dzfddjzfx7elr",
"routeId": "cmisbzwqp009azfdds4twuubj",
"moleculeId": "gah5h925vrp0hpqd8kcz3ljm",
"parentId": "cmisbzwqp009bzfddf703gq4g",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150099761A1;0079;1675001\",\"rsmi\":\"Cl[C:2](=[O:1])[O:10][c:11]1[cH:12][cH:13][cH:14][cH:15][cH:16]1.[NH2:3][c:4]1[cH:5][cH:6][cH:7][n:8][cH:9]1>CC#N.c1ccncc1>[O:1]=[C:2]([NH:3][c:4]1[cH:5][cH:6][cH:7][n:8][cH:9]1)[O:10][c:11]1[cH:12][cH:13][cH:14][cH:15][cH:16]1\"}",
"molecule": {
"id": "gah5h925vrp0hpqd8kcz3ljm",
"inchikey": "ZBELOBHZQGHUNR-UHFFFAOYSA-N",
"smiles": "O=C(Nc1cccnc1)Oc1ccccc1"
},
"children": [
{
"id": "cmisbzwqq009gzfddreezif8x",
"routeId": "cmisbzwqp009azfdds4twuubj",
"moleculeId": "najf0mw5e7lthdahc7d2m022",
"parentId": "cmisbzwqp009dzfddjzfx7elr",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "najf0mw5e7lthdahc7d2m022",
"inchikey": "CUYKNJBYIJFRCU-UHFFFAOYSA-N",
"smiles": "Nc1cccnc1"
},
"children": []
},
{
"id": "cmisbzwqq009hzfdd4c8qz83i",
"routeId": "cmisbzwqp009azfdds4twuubj",
"moleculeId": "wztzv3c2x4ih5aunzfp4b33w",
"parentId": "cmisbzwqp009dzfddjzfx7elr",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "wztzv3c2x4ih5aunzfp4b33w",
"inchikey": "AHWALFGBDFAJAI-UHFFFAOYSA-N",
"smiles": "O=C(Cl)Oc1ccccc1"
},
"children": []
}
]
}
]
}
}