Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CN(CCN)CCCCCC(=O)NCCSC(c1ccccc1)(c1ccccc1)c1ccccc1
InChiKey
PERAFFVYHUNFMC-UHFFFAOYSA-N
Route Content Hash
a7fd9eec44793f4cc1df73fe59f17211fc7b138cda2e57edd86f628b237b6360
Route Signature
e5208c25591c662c5cff2fe02b559f2e7197436e0f943bd8ea903f2d6e23ea4e
Synthesis route with 4 steps
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Route tree structure (JSON format)
{
"route": {
"id": "cmisc0aaf01gp7qdd7enude1k",
"signature": "e5208c25591c662c5cff2fe02b559f2e7197436e0f943bd8ea903f2d6e23ea4e",
"contentHash": "a7fd9eec44793f4cc1df73fe59f17211fc7b138cda2e57edd86f628b237b6360",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisc0aaf01go7qddl972n510",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-01415",
"moleculeId": "empub3ryq4en377hq4yh0je2",
"routeLength": 4,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "empub3ryq4en377hq4yh0je2",
"inchikey": "PERAFFVYHUNFMC-UHFFFAOYSA-N",
"smiles": "CN(CCN)CCCCCC(=O)NCCSC(c1ccccc1)(c1ccccc1)c1ccccc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0aag01gq7qdd903ph9no",
"routeId": "cmisc0aaf01gp7qdd7enude1k",
"moleculeId": "empub3ryq4en377hq4yh0je2",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110053848A1;0315;1020721\",\"rsmi\":\"CC(C)(C)OC(=O)[NH:5][CH2:4][CH2:3][N:2]([CH3:1])[CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][C:11](=[O:12])[NH:13][CH2:14][CH2:15][S:16][C:17]([c:18]1[cH:19][cH:20][cH:21][cH:22][cH:23]1)([c:24]1[cH:25][cH:26][cH:27][cH:28][cH:29]1)[c:30]1[cH:31][cH:32][cH:33][cH:34][cH:35]1>C1CCOC1.C1COCCO1.Cl>[CH3:1][N:2]([CH2:3][CH2:4][NH2:5])[CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][C:11](=[O:12])[NH:13][CH2:14][CH2:15][S:16][C:17]([c:18]1[cH:19][cH:20][cH:21][cH:22][cH:23]1)([c:24]1[cH:25][cH:26][cH:27][cH:28][cH:29]1)[c:30]1[cH:31][cH:32][cH:33][cH:34][cH:35]1\"}",
"molecule": {
"id": "empub3ryq4en377hq4yh0je2",
"inchikey": "PERAFFVYHUNFMC-UHFFFAOYSA-N",
"smiles": "CN(CCN)CCCCCC(=O)NCCSC(c1ccccc1)(c1ccccc1)c1ccccc1"
},
"children": [
{
"id": "cmisc0aag01gr7qddfvt235r6",
"routeId": "cmisc0aaf01gp7qdd7enude1k",
"moleculeId": "km2xnsrkl3e2ej3t5n4r0g0l",
"parentId": "cmisc0aag01gq7qdd903ph9no",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110053848A1;0312;1020720\",\"rsmi\":\"O=[CH2:1].[NH:2]([CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][C:8](=[O:9])[NH:10][CH2:11][CH2:12][S:13][C:14]([c:15]1[cH:16][cH:17][cH:18][cH:19][cH:20]1)([c:21]1[cH:22][cH:23][cH:24][cH:25][cH:26]1)[c:27]1[cH:28][cH:29][cH:30][cH:31][cH:32]1)[CH2:33][CH2:34][NH:35][C:36](=[O:37])[O:38][C:39]([CH3:40])([CH3:41])[CH3:42]>CC#N.O.BC#N.[Na+]>[CH3:1][N:2]([CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][C:8](=[O:9])[NH:10][CH2:11][CH2:12][S:13][C:14]([c:15]1[cH:16][cH:17][cH:18][cH:19][cH:20]1)([c:21]1[cH:22][cH:23][cH:24][cH:25][cH:26]1)[c:27]1[cH:28][cH:29][cH:30][cH:31][cH:32]1)[CH2:33][CH2:34][NH:35][C:36](=[O:37])[O:38][C:39]([CH3:40])([CH3:41])[CH3:42]\"}",
"molecule": {
"id": "km2xnsrkl3e2ej3t5n4r0g0l",
"inchikey": "JZEHHSLBTXMMIL-UHFFFAOYSA-N",
"smiles": "CN(CCCCCC(=O)NCCSC(c1ccccc1)(c1ccccc1)c1ccccc1)CCNC(=O)OC(C)(C)C"
},
"children": [
{
"id": "cmisc0aag01gs7qddwwma5ll2",
"routeId": "cmisc0aaf01gp7qdd7enude1k",
"moleculeId": "evt7051runbx2br4l0ki9toc",
"parentId": "cmisc0aag01gr7qddfvt235r6",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "evt7051runbx2br4l0ki9toc",
"inchikey": "WSFSSNUMVMOOMR-UHFFFAOYSA-N",
"smiles": "C=O"
},
"children": []
},
{
"id": "cmisc0aag01gt7qdd76cp7ma1",
"routeId": "cmisc0aaf01gp7qdd7enude1k",
"moleculeId": "er9okfcqmbsh5dron9pieemp",
"parentId": "cmisc0aag01gr7qddfvt235r6",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110053848A1;0309;1020719\",\"rsmi\":\"Br[CH2:12][CH2:13][CH2:14][CH2:15][CH2:16][C:17](=[O:18])[NH:19][CH2:20][CH2:21][S:22][C:23]([c:24]1[cH:25][cH:26][cH:27][cH:28][cH:29]1)([c:30]1[cH:31][cH:32][cH:33][cH:34][cH:35]1)[c:36]1[cH:37][cH:38][cH:39][cH:40][cH:41]1.[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][CH2:9][CH2:10][NH2:11]>CC#N.CN(C)C=O.O.O=C(O)C(F)(F)F.O=C(O)O.[Na+].[Na+]>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][CH2:9][CH2:10][NH:11][CH2:12][CH2:13][CH2:14][CH2:15][CH2:16][C:17](=[O:18])[NH:19][CH2:20][CH2:21][S:22][C:23]([c:24]1[cH:25][cH:26][cH:27][cH:28][cH:29]1)([c:30]1[cH:31][cH:32][cH:33][cH:34][cH:35]1)[c:36]1[cH:37][cH:38][cH:39][cH:40][cH:41]1\"}",
"molecule": {
"id": "er9okfcqmbsh5dron9pieemp",
"inchikey": "LVSSLBDTEQQJDX-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)NCCNCCCCCC(=O)NCCSC(c1ccccc1)(c1ccccc1)c1ccccc1"
},
"children": [
{
"id": "cmisc0aag01gu7qddug6z28q3",
"routeId": "cmisc0aaf01gp7qdd7enude1k",
"moleculeId": "ftebxs53ee0lha06u487zqkh",
"parentId": "cmisc0aag01gt7qdd76cp7ma1",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ftebxs53ee0lha06u487zqkh",
"inchikey": "AOCSUUGBCMTKJH-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(O)=NCCN"
},
"children": []
},
{
"id": "cmisc0aah01gv7qddf6wd88jf",
"routeId": "cmisc0aaf01gp7qdd7enude1k",
"moleculeId": "e02blje3ifzhq2lcatm1d0v3",
"parentId": "cmisc0aag01gt7qdd76cp7ma1",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110053848A1;0306;1020718\",\"rsmi\":\"Cl[C:2](=[O:1])[CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][Br:8].[NH2:9][CH2:10][CH2:11][S:12][C:13]([c:14]1[cH:15][cH:16][cH:17][cH:18][cH:19]1)([c:20]1[cH:21][cH:22][cH:23][cH:24][cH:25]1)[c:26]1[cH:27][cH:28][cH:29][cH:30][cH:31]1>CC(=O)O.CCN(C(C)C)C(C)C.ClCCl>[O:1]=[C:2]([CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][Br:8])[NH:9][CH2:10][CH2:11][S:12][C:13]([c:14]1[cH:15][cH:16][cH:17][cH:18][cH:19]1)([c:20]1[cH:21][cH:22][cH:23][cH:24][cH:25]1)[c:26]1[cH:27][cH:28][cH:29][cH:30][cH:31]1\"}",
"molecule": {
"id": "e02blje3ifzhq2lcatm1d0v3",
"inchikey": "GHSTVAHFWYXUKJ-UHFFFAOYSA-N",
"smiles": "O=C(CCCCCBr)NCCSC(c1ccccc1)(c1ccccc1)c1ccccc1"
},
"children": [
{
"id": "cmisc0aah01gw7qdd5ocfx15k",
"routeId": "cmisc0aaf01gp7qdd7enude1k",
"moleculeId": "tslpd3fki42bth6iptxi9gbz",
"parentId": "cmisc0aah01gv7qddf6wd88jf",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "tslpd3fki42bth6iptxi9gbz",
"inchikey": "XZOWICPSVWHCTC-UHFFFAOYSA-N",
"smiles": "NCCSC(c1ccccc1)(c1ccccc1)c1ccccc1"
},
"children": []
},
{
"id": "cmisc0aah01gx7qdd72ahthqe",
"routeId": "cmisc0aaf01gp7qdd7enude1k",
"moleculeId": "y5j0tw4j2ej8zlbp4ydgt0lb",
"parentId": "cmisc0aah01gv7qddf6wd88jf",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "y5j0tw4j2ej8zlbp4ydgt0lb",
"inchikey": "HBPVGJGBRWIVSX-UHFFFAOYSA-N",
"smiles": "O=C(Cl)CCCCCBr"
},
"children": []
}
]
}
]
}
]
}
]
}
}