Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=C1NCC2Cc3c(n(Cc4ccc(F)cc4)c4ccccc34)CN12
InChiKey
BYHTURHBYUFPNC-UHFFFAOYSA-N
Route Content Hash
99d35b244b004863976e784a8320be63926a89e62c79a2d73d2fbe100edb0a06
Route Signature
bcda0a30c6054512328e6f40a57e8c1db08112f953a475687db8cab38213e5eb
Synthesis route with 5 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0ajc02dh7qdda5nfq62l",
"signature": "bcda0a30c6054512328e6f40a57e8c1db08112f953a475687db8cab38213e5eb",
"contentHash": "99d35b244b004863976e784a8320be63926a89e62c79a2d73d2fbe100edb0a06",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisc0ajc02dg7qddpva8lu9n",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-00765",
"moleculeId": "faiy29udvm7wtgg6qg7hpk24",
"routeLength": 5,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "faiy29udvm7wtgg6qg7hpk24",
"inchikey": "BYHTURHBYUFPNC-UHFFFAOYSA-N",
"smiles": "O=C1NCC2Cc3c(n(Cc4ccc(F)cc4)c4ccccc34)CN12"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0ajd02di7qdd1m5p9d1p",
"routeId": "cmisc0ajc02dh7qdda5nfq62l",
"moleculeId": "faiy29udvm7wtgg6qg7hpk24",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160264575A1;0611;1933054\",\"rsmi\":\"[NH2:3][CH2:4][CH:5]1[CH2:6][c:7]2[c:8]([n:11]([CH2:12][c:13]3[cH:14][cH:15][c:16]([F:17])[cH:18][cH:19]3)[c:20]3[c:21]2[cH:22][cH:23][cH:24][cH:25]3)[CH2:9][NH:10]1.c1cn([C:2](n2ccnc2)=[O:1])cn1>C1CCOC1.CCN(CC)CC.O>[O:1]=[C:2]1[NH:3][CH2:4][CH:5]2[CH2:6][c:7]3[c:8]([n:11]([CH2:12][c:13]4[cH:14][cH:15][c:16]([F:17])[cH:18][cH:19]4)[c:20]4[c:21]3[cH:22][cH:23][cH:24][cH:25]4)[CH2:9][N:10]12\"}",
"molecule": {
"id": "faiy29udvm7wtgg6qg7hpk24",
"inchikey": "BYHTURHBYUFPNC-UHFFFAOYSA-N",
"smiles": "O=C1NCC2Cc3c(n(Cc4ccc(F)cc4)c4ccccc34)CN12"
},
"children": [
{
"id": "cmisc0ajd02dj7qdd6gh1kgbf",
"routeId": "cmisc0ajc02dh7qdda5nfq62l",
"moleculeId": "cn2oacofq2v99huhvhhbrhgk",
"parentId": "cmisc0ajd02di7qdd1m5p9d1p",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160264575A1;0610;1933053\",\"rsmi\":\"CC(C)(C)OC(=O)[N:8]1[CH:3]([CH2:2][NH2:1])[CH2:4][c:5]2[c:6]([n:9]([CH2:10][c:11]3[cH:12][cH:13][c:14]([F:15])[cH:16][cH:17]3)[c:18]3[cH:19][cH:20][cH:21][cH:22][c:23]23)[CH2:7]1>ClCCl.O=C(O)C(F)(F)F>[NH2:1][CH2:2][CH:3]1[CH2:4][c:5]2[c:6]([n:9]([CH2:10][c:11]3[cH:12][cH:13][c:14]([F:15])[cH:16][cH:17]3)[c:18]3[cH:19][cH:20][cH:21][cH:22][c:23]23)[CH2:7][NH:8]1\"}",
"molecule": {
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"inchikey": "YIVCRLRFXWFDQE-UHFFFAOYSA-N",
"smiles": "NCC1Cc2c(n(Cc3ccc(F)cc3)c3ccccc23)CN1"
},
"children": [
{
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"moleculeId": "kmoo3zmft4esp6oglou5hxdk",
"parentId": "cmisc0ajd02dj7qdd6gh1kgbf",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160264575A1;0609;1933052\",\"rsmi\":\"O=[C:14]([CH:13]1[N:8]([C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[CH2:9][c:10]2[c:11]([c:16]3[cH:17][cH:18][cH:19][cH:20][c:21]3[n:22]2[CH2:23][c:24]2[cH:25][cH:26][c:27]([F:28])[cH:29][cH:30]2)[CH2:12]1)[NH2:15]>C1CCOC1.CSC>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][c:10]2[c:11]([c:16]3[cH:17][cH:18][cH:19][cH:20][c:21]3[n:22]2[CH2:23][c:24]2[cH:25][cH:26][c:27]([F:28])[cH:29][cH:30]2)[CH2:12][CH:13]1[CH2:14][NH2:15]\"}",
"molecule": {
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"inchikey": "GAPFWRHVRDYVTL-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1Cc2c(c3ccccc3n2Cc2ccc(F)cc2)CC1CN"
},
"children": [
{
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160264575A1;0608;1933051\",\"rsmi\":\"Br[CH2:24][c:25]1[cH:26][cH:27][c:28]([F:29])[cH:30][cH:31]1.[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][c:10]2[c:11]([c:17]3[cH:18][cH:19][cH:20][cH:21][c:22]3[nH:23]2)[CH2:12][CH:13]1[C:14]([NH2:15])=[O:16]>CCCC[N+](CCCC)(CCCC)CCCC.CN(C)C=O.O.O=C(O)O.Br.[Cs+].[Cs+]>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][c:10]2[c:11]([c:17]3[cH:18][cH:19][cH:20][cH:21][c:22]3[n:23]2[CH2:24][c:25]2[cH:26][cH:27][c:28]([F:29])[cH:30][cH:31]2)[CH2:12][CH:13]1[C:14]([NH2:15])=[O:16]\"}",
"molecule": {
"id": "xq34lhmsu5c3iq15qmi4utgm",
"inchikey": "VDYAVSRLTDLTQZ-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1Cc2c(c3ccccc3n2Cc2ccc(F)cc2)CC1C(N)=O"
},
"children": [
{
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"routeId": "cmisc0ajc02dh7qdda5nfq62l",
"moleculeId": "ams1fqwseqh8mau0fm6qrj50",
"parentId": "cmisc0ajd02dm7qdd42n7tpp8",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160264575A1;0607;1933050\",\"rsmi\":\"O[C:14]([CH:13]1[N:8]([C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[CH2:9][c:10]2[c:11]([c:17]3[cH:18][cH:19][cH:20][cH:21][c:22]3[nH:23]2)[CH2:12]1)=[O:16].[NH3:15]>CCN(C(C)C)C(C)C.CCN=C=NCCCN(C)C.Cl.ClCCl.O.On1nnc2ccccc21.Cl>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][c:10]2[c:11]([c:17]3[cH:18][cH:19][cH:20][cH:21][c:22]3[nH:23]2)[CH2:12][CH:13]1[C:14]([NH2:15])=[O:16]\"}",
"molecule": {
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"inchikey": "TXPGCBBAIAVRKN-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1Cc2[nH]c3ccccc3c2CC1C(N)=O"
},
"children": [
{
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"moleculeId": "a304wuehs1hgqr3bt9dztexy",
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"isLeaf": true,
"reactionHash": null,
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"molecule": {
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"inchikey": "FHEPEWKHTOVVAT-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1Cc2[nH]c3ccccc3c2CC1C(=O)O"
},
"children": []
},
{
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"isLeaf": true,
"reactionHash": null,
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"molecule": {
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"inchikey": "QGZKDVFQNNGYKY-UHFFFAOYSA-N",
"smiles": "N"
},
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}
]
},
{
"id": "cmisc0aje02do7qdd3sdhxznn",
"routeId": "cmisc0ajc02dh7qdda5nfq62l",
"moleculeId": "dep52i2v5qxw7bys80jvpyq8",
"parentId": "cmisc0ajd02dm7qdd42n7tpp8",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "dep52i2v5qxw7bys80jvpyq8",
"inchikey": "NVNPLEPBDPJYRZ-UHFFFAOYSA-N",
"smiles": "Fc1ccc(CBr)cc1"
},
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}
]
}
]
}
]
},
{
"id": "cmisc0ajd02dk7qddcm93ks1r",
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"metadata": null,
"molecule": {
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"inchikey": "PFKFTWBEEFSNDU-UHFFFAOYSA-N",
"smiles": "O=C(n1ccnc1)n1ccnc1"
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"children": []
}
]
}
}