Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)c1onc(CCc2c(Cl)cccc2Cl)c1COc1ccc(-c2ccc3cccc(C(=O)O)c3c2)cc1
InChiKey
YEOXFVQGKAJALY-UHFFFAOYSA-N
Route Content Hash
475ff126a103e179f58624e8d2f7cc09ba6ea3b7e5fc7136a9202baa6832f1bb
Route Signature
12a195efb1f7bdeca6d971e385553ab157452a0a529e8a7b5767d6fc9b2176fc
Synthesis route with 5 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc087o02k15idd8v4ga32v",
"signature": "12a195efb1f7bdeca6d971e385553ab157452a0a529e8a7b5767d6fc9b2176fc",
"contentHash": "475ff126a103e179f58624e8d2f7cc09ba6ea3b7e5fc7136a9202baa6832f1bb",
"length": 5,
"isConvergent": true
},
"target": {
"id": "cmisc087n02k05iddahztvaef",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-01322",
"moleculeId": "ffah2jsw7iefq4lkv16i4p7v",
"routeLength": 5,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "ffah2jsw7iefq4lkv16i4p7v",
"inchikey": "YEOXFVQGKAJALY-UHFFFAOYSA-N",
"smiles": "CC(C)c1onc(CCc2c(Cl)cccc2Cl)c1COc1ccc(-c2ccc3cccc(C(=O)O)c3c2)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc087p02k25iddtyt4792s",
"routeId": "cmisc087o02k15idd8v4ga32v",
"moleculeId": "ffah2jsw7iefq4lkv16i4p7v",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100160398A1;0334;903342\",\"rsmi\":\"C[O:22][C:20]([c:19]1[cH:18][cH:17][cH:16][c:15]2[cH:14][cH:13][c:12](-[c:11]3[cH:10][cH:9][c:8]([O:7][CH2:6][c:5]4[c:4]([CH:2]([CH3:1])[CH3:3])[o:39][n:38][c:27]4[CH2:28][CH2:29][c:30]4[c:31]([Cl:32])[cH:33][cH:34][cH:35][c:36]4[Cl:37])[cH:26][cH:25]3)[cH:24][c:23]21)=[O:21]>C1CCOC1.CO.[Na+].O>[CH3:1][CH:2]([CH3:3])[c:4]1[c:5]([CH2:6][O:7][c:8]2[cH:9][cH:10][c:11](-[c:12]3[cH:13][cH:14][c:15]4[cH:16][cH:17][cH:18][c:19]([C:20](=[O:21])[OH:22])[c:23]4[cH:24]3)[cH:25][cH:26]2)[c:27]([CH2:28][CH2:29][c:30]2[c:31]([Cl:32])[cH:33][cH:34][cH:35][c:36]2[Cl:37])[n:38][o:39]1\"}",
"molecule": {
"id": "ffah2jsw7iefq4lkv16i4p7v",
"inchikey": "YEOXFVQGKAJALY-UHFFFAOYSA-N",
"smiles": "CC(C)c1onc(CCc2c(Cl)cccc2Cl)c1COc1ccc(-c2ccc3cccc(C(=O)O)c3c2)cc1"
},
"children": [
{
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"parentId": "cmisc087p02k25iddtyt4792s",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100160398A1;0332;903341\",\"rsmi\":\"O[c:16]1[cH:15][cH:14][c:13](-[c:12]2[cH:11][cH:10][c:9]3[cH:8][cH:7][cH:6][c:5]([C:3]([O:2][CH3:1])=[O:4])[c:40]3[cH:39]2)[cH:38][cH:37]1.[OH:17][CH2:18][c:19]1[c:20]([CH:21]([CH3:22])[CH3:23])[o:24][n:25][c:26]1[CH2:27][CH2:28][c:29]1[c:30]([Cl:31])[cH:32][cH:33][cH:34][c:35]1[Cl:36]>CC(C)OC(=O)N=NC(=O)OC(C)C.ClCCl.c1ccc(P(c2ccccc2)c2ccccc2)cc1>[CH3:1][O:2][C:3](=[O:4])[c:5]1[cH:6][cH:7][cH:8][c:9]2[cH:10][cH:11][c:12](-[c:13]3[cH:14][cH:15][c:16]([O:17][CH2:18][c:19]4[c:20]([CH:21]([CH3:22])[CH3:23])[o:24][n:25][c:26]4[CH2:27][CH2:28][c:29]4[c:30]([Cl:31])[cH:32][cH:33][cH:34][c:35]4[Cl:36])[cH:37][cH:38]3)[cH:39][c:40]12\"}",
"molecule": {
"id": "snto89xz0dj6qneaivey1pn9",
"inchikey": "MWVUKZDDJIMVCV-UHFFFAOYSA-N",
"smiles": "COC(=O)c1cccc2ccc(-c3ccc(OCc4c(CCc5c(Cl)cccc5Cl)noc4C(C)C)cc3)cc12"
},
"children": [
{
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100160398A1;0292;903325\",\"rsmi\":\"C[O:7][C:6](=O)[c:5]1[c:4]([CH:2]([CH3:1])[CH3:3])[o:20][n:19][c:8]1[CH2:9][CH2:10][c:11]1[c:12]([Cl:13])[cH:14][cH:15][cH:16][c:17]1[Cl:18]>C1CCOC1.CC(C)C[Al+]CC(C)C.CO.Cc1ccccc1.O=C(O)[C@H](O)[C@@H](O)C(=O)O.[HH].[K+].[Na+]>[CH3:1][CH:2]([CH3:3])[c:4]1[c:5]([CH2:6][OH:7])[c:8]([CH2:9][CH2:10][c:11]2[c:12]([Cl:13])[cH:14][cH:15][cH:16][c:17]2[Cl:18])[n:19][o:20]1\"}",
"molecule": {
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"inchikey": "TWVUTYXUWZIARC-UHFFFAOYSA-N",
"smiles": "CC(C)c1onc(CCc2c(Cl)cccc2Cl)c1CO"
},
"children": [
{
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"metadata": "{\"ID\":\"US20100160398A1;0290;903324\",\"rsmi\":\"Cl[C:12](=[N:11][OH:10])[CH2:13][CH2:14][c:15]1[c:16]([Cl:17])[cH:18][cH:19][cH:20][c:21]1[Cl:22].O=[C:6]([CH2:5][C:3]([O:2][CH3:1])=[O:4])[CH:7]([CH3:8])[CH3:9]>C1CCOC1.CO.CO.[Na+]>[CH3:1][O:2][C:3](=[O:4])[c:5]1[c:6]([CH:7]([CH3:8])[CH3:9])[o:10][n:11][c:12]1[CH2:13][CH2:14][c:15]1[c:16]([Cl:17])[cH:18][cH:19][cH:20][c:21]1[Cl:22]\"}",
"molecule": {
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"inchikey": "IJKRBDOUONEGBH-UHFFFAOYSA-N",
"smiles": "COC(=O)c1c(CCc2c(Cl)cccc2Cl)noc1C(C)C"
},
"children": [
{
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"molecule": {
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"smiles": "COC(=O)CC(=O)C(C)C"
},
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},
{
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"parentId": "cmisc087p02k65iddripkwo6b",
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"metadata": "{\"ID\":\"US20100160398A1;0288;903323\",\"rsmi\":\"O=C1CCC(=O)N1[Cl:4].[OH:1][N:2]=[CH:3][CH2:5][CH2:6][c:7]1[c:8]([Cl:9])[cH:10][cH:11][cH:12][c:13]1[Cl:14]>CN(C)C=O.O>[OH:1][N:2]=[C:3]([Cl:4])[CH2:5][CH2:6][c:7]1[c:8]([Cl:9])[cH:10][cH:11][cH:12][c:13]1[Cl:14]\"}",
"molecule": {
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"inchikey": "XLISHUGXFZVICG-UHFFFAOYSA-N",
"smiles": "ON=C(Cl)CCc1c(Cl)cccc1Cl"
},
"children": [
{
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{
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}
]
}
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},
{
"id": "cmisc087p02k55idd3rme53k7",
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"metadata": "{\"ID\":\"US20100160398A1;0325;903338\",\"rsmi\":\"CC1(C)OB([c:13]2[cH:14][cH:15][c:16]([OH:17])[cH:18][cH:19]2)OC1(C)C.O=S(=O)(O[c:12]1[cH:11][cH:10][c:9]2[cH:8][cH:7][cH:6][c:5]([C:3]([O:2][CH3:1])=[O:4])[c:21]2[cH:20]1)C(F)(F)F>COCCOC.O=C(O)O.[Na+].[Na+]>[CH3:1][O:2][C:3](=[O:4])[c:5]1[cH:6][cH:7][cH:8][c:9]2[cH:10][cH:11][c:12](-[c:13]3[cH:14][cH:15][c:16]([OH:17])[cH:18][cH:19]3)[cH:20][c:21]12\"}",
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{
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"metadata": "{\"ID\":\"US20100160398A1;0323;903337\",\"rsmi\":\"O=S(=O)(O[S:14](=[O:15])(=[O:16])[C:17]([F:18])([F:19])[F:20])C(F)(F)F.[CH3:1][O:2][C:3](=[O:4])[c:5]1[cH:6][cH:7][cH:8][c:9]2[cH:10][cH:11][c:12]([OH:13])[cH:21][c:22]12>ClCCl.c1ccncc1>[CH3:1][O:2][C:3](=[O:4])[c:5]1[cH:6][cH:7][cH:8][c:9]2[cH:10][cH:11][c:12]([O:13][S:14](=[O:15])(=[O:16])[C:17]([F:18])([F:19])[F:20])[cH:21][c:22]12\"}",
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},
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{
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}
}