Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC1(C)CCCC(C)(C)N1c1nc(N2CCCC2)cc(N2CCNCC2)n1
InChiKey
GEGVNRUIBKYAQA-UHFFFAOYSA-N
Route Signature
6b9baf3f7ee54d5a7a3a16c3826f39761c6876b9ee847bdd4699521388c15fc3
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0a4a00ux7qddx06pa15v",
"signature": "6b9baf3f7ee54d5a7a3a16c3826f39761c6876b9ee847bdd4699521388c15fc3",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisc0a4900uw7qddvdb5w1zl",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-05683",
"moleculeId": "t6wcl9r36oiv5le4ms2wvr8w",
"routeLength": 3,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "t6wcl9r36oiv5le4ms2wvr8w",
"inchikey": "GEGVNRUIBKYAQA-UHFFFAOYSA-N",
"smiles": "CC1(C)CCCC(C)(C)N1c1nc(N2CCCC2)cc(N2CCNCC2)n1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0a4a00uy7qddtrj8d69f",
"routeId": "cmisc0a4a00ux7qddx06pa15v",
"moleculeId": "t6wcl9r36oiv5le4ms2wvr8w",
"parentId": null,
"reactionStepId": "p9agzsclnhsrouok0hhouqk5",
"isLeaf": false,
"molecule": {
"id": "t6wcl9r36oiv5le4ms2wvr8w",
"inchikey": "GEGVNRUIBKYAQA-UHFFFAOYSA-N",
"smiles": "CC1(C)CCCC(C)(C)N1c1nc(N2CCCC2)cc(N2CCNCC2)n1"
},
"reactionStep": {
"id": "p9agzsclnhsrouok0hhouqk5",
"reactionHash": "55c5c7ed5ac60d0899adb78d833affcabb84b91483cf8059aa348b805f939346",
"template": null,
"metadata": "{\"ID\":\"US05550240;;342582\",\"rsmi\":\"Cl[c:20]1[cH:19][c:13]([N:14]2[CH2:15][CH2:16][CH2:17][CH2:18]2)[n:12][c:11]([N:10]2[C:2]([CH3:1])([CH3:3])[CH2:4][CH2:5][CH2:6][C:7]2([CH3:8])[CH3:9])[n:27]1.[NH:21]1[CH2:22][CH2:23][NH:24][CH2:25][CH2:26]1>>[CH3:1][C:2]1([CH3:3])[CH2:4][CH2:5][CH2:6][C:7]([CH3:8])([CH3:9])[N:10]1[c:11]1[n:12][c:13]([N:14]2[CH2:15][CH2:16][CH2:17][CH2:18]2)[cH:19][c:20]([N:21]2[CH2:22][CH2:23][NH:24][CH2:25][CH2:26]2)[n:27]1\"}"
},
"children": [
{
"id": "cmisc0a4a00uz7qdduriwo5zl",
"routeId": "cmisc0a4a00ux7qddx06pa15v",
"moleculeId": "bdrn9sc0m79r24owe28sdsu4",
"parentId": "cmisc0a4a00uy7qddtrj8d69f",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "bdrn9sc0m79r24owe28sdsu4",
"inchikey": "GLUUGHFHXGJENI-UHFFFAOYSA-N",
"smiles": "C1CNCCN1"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc0a4a00v07qddycinqruq",
"routeId": "cmisc0a4a00ux7qddx06pa15v",
"moleculeId": "ydpr5dgwvo3753bjmxccm25d",
"parentId": "cmisc0a4a00uy7qddtrj8d69f",
"reactionStepId": "kqnox8m36atd8d4g8jzfxpjr",
"isLeaf": false,
"molecule": {
"id": "ydpr5dgwvo3753bjmxccm25d",
"inchikey": "JJHRAYKVVSSJTM-UHFFFAOYSA-N",
"smiles": "CC1(C)CCCC(C)(C)N1c1nc(Cl)cc(N2CCCC2)n1"
},
"reactionStep": {
"id": "kqnox8m36atd8d4g8jzfxpjr",
"reactionHash": "7528bfe98f4b572dd4c4441fb295fbcefb58e36b896c2e474d855a9231eaa7ae",
"template": null,
"metadata": "{\"ID\":\"US05550240;;342581\",\"rsmi\":\"Cl[c:13]1[n:12][c:11]([N:10]2[C:2]([CH3:1])([CH3:3])[CH2:4][CH2:5][CH2:6][C:7]2([CH3:8])[CH3:9])[n:22][c:20]([Cl:21])[cH:19]1.[NH:14]1[CH2:15][CH2:16][CH2:17][CH2:18]1>>[CH3:1][C:2]1([CH3:3])[CH2:4][CH2:5][CH2:6][C:7]([CH3:8])([CH3:9])[N:10]1[c:11]1[n:12][c:13]([N:14]2[CH2:15][CH2:16][CH2:17][CH2:18]2)[cH:19][c:20]([Cl:21])[n:22]1\"}"
},
"children": [
{
"id": "cmisc0a4b00v17qddjmh2jlw1",
"routeId": "cmisc0a4a00ux7qddx06pa15v",
"moleculeId": "ax82wb56sk449x2y8z5kwwgp",
"parentId": "cmisc0a4a00v07qddycinqruq",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "ax82wb56sk449x2y8z5kwwgp",
"inchikey": "RWRDLPDLKQPQOW-UHFFFAOYSA-N",
"smiles": "C1CCNC1"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc0a4b00v27qddek36v97c",
"routeId": "cmisc0a4a00ux7qddx06pa15v",
"moleculeId": "d6pe2h2hgxuwi0waiecyijej",
"parentId": "cmisc0a4a00v07qddycinqruq",
"reactionStepId": "vilmamb5ehqp6o9f6crq6my9",
"isLeaf": false,
"molecule": {
"id": "d6pe2h2hgxuwi0waiecyijej",
"inchikey": "GZISZHYNGYTHKW-UHFFFAOYSA-N",
"smiles": "CC1(C)CCCC(C)(C)N1c1nc(Cl)cc(Cl)n1"
},
"reactionStep": {
"id": "vilmamb5ehqp6o9f6crq6my9",
"reactionHash": "d62d90035750c71e25978bc6d74c4e2fe64face25e42d221fc8ede708c7d26fc",
"template": null,
"metadata": "{\"ID\":\"US05550240;;342580\",\"rsmi\":\"Cl[c:11]1[n:12][c:13]([Cl:14])[cH:15][c:16]([Cl:17])[n:18]1.[CH3:1][C:2]1([CH3:3])[CH2:4][CH2:5][CH2:6][C:7]([CH3:8])([CH3:9])[NH:10]1>CCCCCC>[CH3:1][C:2]1([CH3:3])[CH2:4][CH2:5][CH2:6][C:7]([CH3:8])([CH3:9])[N:10]1[c:11]1[n:12][c:13]([Cl:14])[cH:15][c:16]([Cl:17])[n:18]1\"}"
},
"children": [
{
"id": "cmisc0a4b00v37qddzbzc33h3",
"routeId": "cmisc0a4a00ux7qddx06pa15v",
"moleculeId": "ejqarlm4mp3two3bzxgho9bm",
"parentId": "cmisc0a4b00v27qddek36v97c",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "ejqarlm4mp3two3bzxgho9bm",
"inchikey": "RKMGAJGJIURJSJ-UHFFFAOYSA-N",
"smiles": "CC1(C)CCCC(C)(C)N1"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc0a4b00v47qdd8452v2sr",
"routeId": "cmisc0a4a00ux7qddx06pa15v",
"moleculeId": "c2iq0rwbje3d9tjz45ht3v47",
"parentId": "cmisc0a4b00v27qddek36v97c",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "c2iq0rwbje3d9tjz45ht3v47",
"inchikey": "DPVIABCMTHHTGB-UHFFFAOYSA-N",
"smiles": "Clc1cc(Cl)nc(Cl)n1"
},
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
}