Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC1(C)Cc2cc(C(=O)NS(=O)(=O)C3CC3)ccc2NC1c1cccc(-c2ccc(S(C)(=O)=O)cc2)c1
InChiKey
JXWFDAVFIRYQPJ-UHFFFAOYSA-N
Route Content Hash
efed6821784fb9881ac7edab18eebd97941b5cdd07693169c19ff5eb756262a8
Route Signature
e8d080e633bf674d5e8474aba786b32c2a031b7c5e75a8ba0f72258921916702
Synthesis route with 6 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc00hf036j19ddgd06pg7d",
"signature": "e8d080e633bf674d5e8474aba786b32c2a031b7c5e75a8ba0f72258921916702",
"contentHash": "efed6821784fb9881ac7edab18eebd97941b5cdd07693169c19ff5eb756262a8",
"length": 6,
"isConvergent": false
},
"target": {
"id": "cmisc00hf036i19ddl2tchhuc",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-01805",
"moleculeId": "xuli225wsw4j5qo1k5rezg1v",
"routeLength": 6,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "xuli225wsw4j5qo1k5rezg1v",
"inchikey": "JXWFDAVFIRYQPJ-UHFFFAOYSA-N",
"smiles": "CC1(C)Cc2cc(C(=O)NS(=O)(=O)C3CC3)ccc2NC1c1cccc(-c2ccc(S(C)(=O)=O)cc2)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc00hg036k19ddo1ma7fq0",
"routeId": "cmisc00hf036j19ddgd06pg7d",
"moleculeId": "xuli225wsw4j5qo1k5rezg1v",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130023518A1;0971;1326120\",\"rsmi\":\"O[C:8]([c:7]1[cH:6][c:5]2[c:19]([cH:18][cH:17]1)[NH:20][CH:21]([c:22]1[cH:23][cH:24][cH:25][c:26](-[c:27]3[cH:28][cH:29][c:30]([S:31]([CH3:32])(=[O:33])=[O:34])[cH:35][cH:36]3)[cH:37]1)[C:2]([CH3:1])([CH3:3])[CH2:4]2)=[O:9].[NH2:10][S:11](=[O:12])(=[O:13])[CH:14]1[CH2:15][CH2:16]1>CN(C)C=O.O=C(n1ccnc1)n1ccnc1.[HH].[Na+]>[CH3:1][C:2]1([CH3:3])[CH2:4][c:5]2[cH:6][c:7]([C:8](=[O:9])[NH:10][S:11](=[O:12])(=[O:13])[CH:14]3[CH2:15][CH2:16]3)[cH:17][cH:18][c:19]2[NH:20][CH:21]1[c:22]1[cH:23][cH:24][cH:25][c:26](-[c:27]2[cH:28][cH:29][c:30]([S:31]([CH3:32])(=[O:33])=[O:34])[cH:35][cH:36]2)[cH:37]1\"}",
"molecule": {
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"inchikey": "JXWFDAVFIRYQPJ-UHFFFAOYSA-N",
"smiles": "CC1(C)Cc2cc(C(=O)NS(=O)(=O)C3CC3)ccc2NC1c1cccc(-c2ccc(S(C)(=O)=O)cc2)c1"
},
"children": [
{
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"parentId": "cmisc00hg036k19ddo1ma7fq0",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130023518A1;0970;1326119\",\"rsmi\":\"Br[c:20]1[cH:19][cH:18][cH:17][c:16]([CH:15]2[C:2]([CH3:1])([CH3:3])[CH2:4][c:5]3[cH:6][c:7]([C:8](=[O:9])[OH:10])[cH:11][cH:12][c:13]3[NH:14]2)[cH:31]1.OB(O)[c:21]1[cH:22][cH:23][c:24]([S:25]([CH3:26])(=[O:27])=[O:28])[cH:29][cH:30]1>C1COCCO1.CCOC(C)=O.O.O=C(O)O.[Na+].[Na+].c1ccc([PH](c2ccccc2)(c2ccccc2)[Pd]([PH](c2ccccc2)(c2ccccc2)c2ccccc2)([PH](c2ccccc2)(c2ccccc2)c2ccccc2)[PH](c2ccccc2)(c2ccccc2)c2ccccc2)cc1>[CH3:1][C:2]1([CH3:3])[CH2:4][c:5]2[cH:6][c:7]([C:8](=[O:9])[OH:10])[cH:11][cH:12][c:13]2[NH:14][CH:15]1[c:16]1[cH:17][cH:18][cH:19][c:20](-[c:21]2[cH:22][cH:23][c:24]([S:25]([CH3:26])(=[O:27])=[O:28])[cH:29][cH:30]2)[cH:31]1\"}",
"molecule": {
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"inchikey": "FICZETJSKVYCFR-UHFFFAOYSA-N",
"smiles": "CC1(C)Cc2cc(C(=O)O)ccc2NC1c1cccc(-c2ccc(S(C)(=O)=O)cc2)c1"
},
"children": [
{
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"template": null,
"metadata": "{\"ID\":\"US20130023518A1;0474;1325779\",\"rsmi\":\"CC[O:10][C:8]([c:7]1[cH:6][c:5]2[c:13]([cH:12][cH:11]1)[NH:14][CH:15]([c:16]1[cH:17][c:18]([Br:19])[cH:20][cH:21][cH:22]1)[C:2]([CH3:1])([CH3:3])[CH2:4]2)=[O:9]>C1CCOC1.CO.Cl.O.[Na+].O>[CH3:1][C:2]1([CH3:3])[CH2:4][c:5]2[cH:6][c:7]([C:8](=[O:9])[OH:10])[cH:11][cH:12][c:13]2[NH:14][CH:15]1[c:16]1[cH:17][c:18]([Br:19])[cH:20][cH:21][cH:22]1\"}",
"molecule": {
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"inchikey": "NVOUSCQUPBGJHD-UHFFFAOYSA-N",
"smiles": "CC1(C)Cc2cc(C(=O)O)ccc2NC1c1cccc(Br)c1"
},
"children": [
{
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"metadata": "{\"ID\":\"US20130023518A1;0448;1325761\",\"rsmi\":\"O[CH:22]1[C:19]([CH3:20])([CH3:21])[CH:11]([c:12]2[cH:13][c:14]([Br:15])[cH:16][cH:17][cH:18]2)[NH:10][c:9]2[cH:8][cH:7][c:6]([C:4]([O:3][CH2:2][CH3:1])=[O:5])[cH:24][c:23]21>CC[SiH](CC)CC.O=C(O)C(F)(F)F>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[cH:7][cH:8][c:9]2[c:23]([cH:24]1)[CH2:22][C:19]([CH3:20])([CH3:21])[CH:11]([c:12]1[cH:13][c:14]([Br:15])[cH:16][cH:17][cH:18]1)[NH:10]2\"}",
"molecule": {
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"inchikey": "GOOPOWIAEGGHBQ-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1ccc2c(c1)CC(C)(C)C(c1cccc(Br)c1)N2"
},
"children": [
{
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"metadata": "{\"ID\":\"US20130023518A1;0712;1325940\",\"rsmi\":\"[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[cH:7][cH:8][c:9]([N:10]=[CH:11][c:12]2[cH:13][c:14]([Br:15])[cH:16][cH:17][cH:18]2)[cH:24][cH:25]1.[CH:19]([CH3:20])([CH3:21])[CH:22]=[O:23]>C1CCOC1.O.O.O=S(=O)(O)C(F)(F)F.O=S(=O)(O)C(F)(F)F.O=S(=O)(O)C(F)(F)F.[Yb+3]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[cH:7][cH:8][c:9]2[c:24]([cH:25]1)[CH:22]([OH:23])[C:19]([CH3:20])([CH3:21])[CH:11]([c:12]1[cH:13][c:14]([Br:15])[cH:16][cH:17][cH:18]1)[NH:10]2\"}",
"molecule": {
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},
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{
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"metadata": "{\"ID\":\"US20130023518A1;0711;1325939\",\"rsmi\":\"O=[CH:11][c:12]1[cH:13][c:14]([Br:15])[cH:16][cH:17][cH:18]1.[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[cH:7][cH:8][c:9]([NH2:10])[cH:19][cH:20]1>CCO>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[cH:7][cH:8][c:9]([N:10]=[CH:11][c:12]2[cH:13][c:14]([Br:15])[cH:16][cH:17][cH:18]2)[cH:19][cH:20]1\"}",
"molecule": {
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{
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{
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]
}
}