Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(=O)Nc1cccc(N2CCN(CCc3nn(C)c(=O)n3CC3CCCCC3)CC2)c1
InChiKey
FJRAORURQAFYNK-UHFFFAOYSA-N
Route Content Hash
6f5c3830d5a5d61246a21992dcfff5eafe785fa05643d43f285ebcfdec6525ae
Route Signature
a51c967c1ab696f566ba6e5d63b276b0b9c870b28b9841926b5660234511e79d
Synthesis route with 7 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0awg03tj7qddm7sgi9f9",
"signature": "a51c967c1ab696f566ba6e5d63b276b0b9c870b28b9841926b5660234511e79d",
"contentHash": "6f5c3830d5a5d61246a21992dcfff5eafe785fa05643d43f285ebcfdec6525ae",
"length": 7,
"isConvergent": false
},
"target": {
"id": "cmisc0awg03ti7qddbjmdocob",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-00131",
"moleculeId": "nf239i2pmuwt89d3vrxc869n",
"routeLength": 7,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "nf239i2pmuwt89d3vrxc869n",
"inchikey": "FJRAORURQAFYNK-UHFFFAOYSA-N",
"smiles": "CC(=O)Nc1cccc(N2CCN(CCc3nn(C)c(=O)n3CC3CCCCC3)CC2)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0awg03tk7qddsgna6k68",
"routeId": "cmisc0awg03tj7qddm7sgi9f9",
"moleculeId": "nf239i2pmuwt89d3vrxc869n",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100261732A1;0315;957415\",\"rsmi\":\"CC(=O)O[C:2]([CH3:1])=[O:3].[NH2:4][c:5]1[cH:6][c:7]([N:8]2[CH2:9][CH2:10][N:11]([CH2:12][CH2:13][c:14]3[n:15][n:16]([CH3:17])[c:18](=[O:19])[n:20]3[CH2:21][CH:22]3[CH2:23][CH2:24][CH2:25][CH2:26][CH2:27]3)[CH2:28][CH2:29]2)[cH:30][cH:31][cH:32]1>Cc1ccccc1.c1ccncc1>[CH3:1][C:2](=[O:3])[NH:4][c:5]1[cH:6][c:7]([N:8]2[CH2:9][CH2:10][N:11]([CH2:12][CH2:13][c:14]3[n:15][n:16]([CH3:17])[c:18](=[O:19])[n:20]3[CH2:21][CH:22]3[CH2:23][CH2:24][CH2:25][CH2:26][CH2:27]3)[CH2:28][CH2:29]2)[cH:30][cH:31][cH:32]1\"}",
"molecule": {
"id": "nf239i2pmuwt89d3vrxc869n",
"inchikey": "FJRAORURQAFYNK-UHFFFAOYSA-N",
"smiles": "CC(=O)Nc1cccc(N2CCN(CCc3nn(C)c(=O)n3CC3CCCCC3)CC2)c1"
},
"children": [
{
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"moleculeId": "m90p2lk96ygqofdrus740mq1",
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"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "m90p2lk96ygqofdrus740mq1",
"inchikey": "WFDIJRYMOXRFFG-UHFFFAOYSA-N",
"smiles": "CC(=O)OC(C)=O"
},
"children": []
},
{
"id": "cmisc0awg03tm7qddfybzgfh2",
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100261732A1;0196;957409\",\"rsmi\":\"O=[N+:14]([O-])[c:13]1[cH:12][c:11]([N:10]2[CH2:9][CH2:8][N:7]([CH2:6][CH2:5][c:4]3[n:3][n:2]([CH3:1])[c:28](=[O:29])[n:20]3[CH2:21][CH:22]3[CH2:23][CH2:24][CH2:25][CH2:26][CH2:27]3)[CH2:19][CH2:18]2)[cH:17][cH:16][cH:15]1>CC#N.CO.[Pd]>[CH3:1][n:2]1[n:3][c:4]([CH2:5][CH2:6][N:7]2[CH2:8][CH2:9][N:10]([c:11]3[cH:12][c:13]([NH2:14])[cH:15][cH:16][cH:17]3)[CH2:18][CH2:19]2)[n:20]([CH2:21][CH:22]2[CH2:23][CH2:24][CH2:25][CH2:26][CH2:27]2)[c:28]1=[O:29]\"}",
"molecule": {
"id": "n6af3693ynsn9zbqys86q9yu",
"inchikey": "LOXKJHDNJRBOOS-UHFFFAOYSA-N",
"smiles": "Cn1nc(CCN2CCN(c3cccc(N)c3)CC2)n(CC2CCCCC2)c1=O"
},
"children": [
{
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"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100261732A1;0193;957408\",\"rsmi\":\"I[CH3:1].[nH:2]1[n:3][c:4]([CH2:5][CH2:6][N:7]2[CH2:8][CH2:9][N:10]([c:11]3[cH:12][c:13]([N+:14](=[O:15])[O-:16])[cH:17][cH:18][cH:19]3)[CH2:20][CH2:21]2)[n:22]([CH2:23][CH:24]2[CH2:25][CH2:26][CH2:27][CH2:28][CH2:29]2)[c:30]1=[O:31]>CN(C)C=O.[HH].[Na+]>[CH3:1][n:2]1[n:3][c:4]([CH2:5][CH2:6][N:7]2[CH2:8][CH2:9][N:10]([c:11]3[cH:12][c:13]([N+:14](=[O:15])[O-:16])[cH:17][cH:18][cH:19]3)[CH2:20][CH2:21]2)[n:22]([CH2:23][CH:24]2[CH2:25][CH2:26][CH2:27][CH2:28][CH2:29]2)[c:30]1=[O:31]\"}",
"molecule": {
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"inchikey": "OWXOFHPQLMLVIE-UHFFFAOYSA-N",
"smiles": "Cn1nc(CCN2CCN(c3cccc([N+](=O)[O-])c3)CC2)n(CC2CCCCC2)c1=O"
},
"children": [
{
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"parentId": "cmisc0awg03tn7qddz1rcl9os",
"isLeaf": true,
"reactionHash": null,
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"metadata": null,
"molecule": {
"id": "qfctl7qc4jcrfmkz2e4estin",
"inchikey": "INQOMBQAUSQDDS-UHFFFAOYSA-N",
"smiles": "CI"
},
"children": []
},
{
"id": "cmisc0awh03tp7qddxb6054le",
"routeId": "cmisc0awg03tj7qddm7sgi9f9",
"moleculeId": "kpq67j89nm97cyw3hfahquxm",
"parentId": "cmisc0awg03tn7qddz1rcl9os",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100261732A1;0172;957402\",\"rsmi\":\"O=[C:5]([NH:4][NH:3][C:2](=[O:1])[NH:23][CH2:24][CH:25]1[CH2:26][CH2:27][CH2:28][CH2:29][CH2:30]1)[CH2:6][CH2:7][N:8]1[CH2:9][CH2:10][N:11]([c:12]2[cH:13][c:14]([N+:15](=[O:16])[O-:17])[cH:18][cH:19][cH:20]2)[CH2:21][CH2:22]1>Cl.[Na+].O>[O:1]=[c:2]1[nH:3][n:4][c:5]([CH2:6][CH2:7][N:8]2[CH2:9][CH2:10][N:11]([c:12]3[cH:13][c:14]([N+:15](=[O:16])[O-:17])[cH:18][cH:19][cH:20]3)[CH2:21][CH2:22]2)[n:23]1[CH2:24][CH:25]1[CH2:26][CH2:27][CH2:28][CH2:29][CH2:30]1\"}",
"molecule": {
"id": "kpq67j89nm97cyw3hfahquxm",
"inchikey": "MYMSARGMVCVHIC-UHFFFAOYSA-N",
"smiles": "O=c1[nH]nc(CCN2CCN(c3cccc([N+](=O)[O-])c3)CC2)n1CC1CCCCC1"
},
"children": [
{
"id": "cmisc0awh03tq7qddilgyqbz4",
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"moleculeId": "a4wnaixlbdsft0691rnpyfb1",
"parentId": "cmisc0awh03tp7qddxb6054le",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100261732A1;0169;957401\",\"rsmi\":\"[C:22](=[O:23])=[N:24][CH2:25][CH:26]1[CH2:27][CH2:28][CH2:29][CH2:30][CH2:31]1.[O:1]=[C:2]([CH2:3][CH2:4][N:5]1[CH2:6][CH2:7][N:8]([c:9]2[cH:10][c:11]([N+:12](=[O:13])[O-:14])[cH:15][cH:16][cH:17]2)[CH2:18][CH2:19]1)[NH:20][NH2:21]>Cc1ccccc1>[O:1]=[C:2]([CH2:3][CH2:4][N:5]1[CH2:6][CH2:7][N:8]([c:9]2[cH:10][c:11]([N+:12](=[O:13])[O-:14])[cH:15][cH:16][cH:17]2)[CH2:18][CH2:19]1)[NH:20][NH:21][C:22](=[O:23])[NH:24][CH2:25][CH:26]1[CH2:27][CH2:28][CH2:29][CH2:30][CH2:31]1\"}",
"molecule": {
"id": "a4wnaixlbdsft0691rnpyfb1",
"inchikey": "QVYHBOQVXGUELX-UHFFFAOYSA-N",
"smiles": "O=C(CCN1CCN(c2cccc([N+](=O)[O-])c2)CC1)NNC(=O)NCC1CCCCC1"
},
"children": [
{
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"moleculeId": "ku8bdmmfpvdyfwaiipwqmdmf",
"parentId": "cmisc0awh03tq7qddilgyqbz4",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100261732A1;0166;957400\",\"rsmi\":\"CCO[C:3](=[O:4])[CH2:5][CH2:6][N:7]1[CH2:8][CH2:9][N:10]([c:11]2[cH:12][c:13]([N+:14](=[O:15])[O-:16])[cH:17][cH:18][cH:19]2)[CH2:20][CH2:21]1.[NH2:1][NH2:2]>CCO.O>[NH2:1][NH:2][C:3](=[O:4])[CH2:5][CH2:6][N:7]1[CH2:8][CH2:9][N:10]([c:11]2[cH:12][c:13]([N+:14](=[O:15])[O-:16])[cH:17][cH:18][cH:19]2)[CH2:20][CH2:21]1\"}",
"molecule": {
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"inchikey": "WIVWDZOBBFHYSR-UHFFFAOYSA-N",
"smiles": "NNC(=O)CCN1CCN(c2cccc([N+](=O)[O-])c2)CC1"
},
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{
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"metadata": "{\"ID\":\"US20100261732A1;0163;957399\",\"rsmi\":\"Br[CH2:7][CH2:6][C:4]([O:3][CH2:2][CH3:1])=[O:5].[NH:8]1[CH2:9][CH2:10][N:11]([c:12]2[cH:13][c:14]([N+:15](=[O:16])[O-:17])[cH:18][cH:19][cH:20]2)[CH2:21][CH2:22]1>CC#N.Cl.O=C(O)O.I.[K+].[K+].[K+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][CH2:7][N:8]1[CH2:9][CH2:10][N:11]([c:12]2[cH:13][c:14]([N+:15](=[O:16])[O-:17])[cH:18][cH:19][cH:20]2)[CH2:21][CH2:22]1\"}",
"molecule": {
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"smiles": "CCOC(=O)CCN1CCN(c2cccc([N+](=O)[O-])c2)CC1"
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"molecule": {
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{
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{
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{
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}
]
}
]
}
]
}
}