Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=C1COc2ccc(CN[C@H]3CCN(CCn4c(=O)ccc5c(F)cc(F)cc54)C[C@H]3O)nc2N1
InChiKey
UOCVCRVSHLSWJN-AZUAARDMSA-N
Route Content Hash
4b4ef82ef698ffbb02474c420de50284011ff9f9b1cf0d1784b0196de6ffbbf1
Route Signature
bf02822997e2dd2151291a53f143e2afd38f37c6e291a352eef29d2b8dd5301b
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": "cmisc0ago023x7qdd02o4h3np",
"signature": "bf02822997e2dd2151291a53f143e2afd38f37c6e291a352eef29d2b8dd5301b",
"contentHash": "4b4ef82ef698ffbb02474c420de50284011ff9f9b1cf0d1784b0196de6ffbbf1",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisc0ago023w7qddie2bh4ii",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-02238",
"moleculeId": "aqktuae9lhx6mfny8p0v4sr0",
"routeLength": 5,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "aqktuae9lhx6mfny8p0v4sr0",
"inchikey": "UOCVCRVSHLSWJN-AZUAARDMSA-N",
"smiles": "O=C1COc2ccc(CN[C@H]3CCN(CCn4c(=O)ccc5c(F)cc(F)cc54)C[C@H]3O)nc2N1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0ago023y7qddge84kpa5",
"routeId": "cmisc0ago023x7qdd02o4h3np",
"moleculeId": "aqktuae9lhx6mfny8p0v4sr0",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08124602B2;0707;1160188\",\"rsmi\":\"O=[CH:9][c:8]1[n:7][c:6]2[c:5]([cH:34][cH:33]1)[O:4][CH2:3][C:2](=[O:1])[NH:35]2.[NH2:10][C@H:11]1[CH2:12][CH2:13][N:14]([CH2:15][CH2:16][n:17]2[c:18](=[O:19])[cH:20][cH:21][c:22]3[c:23]([F:24])[cH:25][c:26]([F:27])[cH:28][c:29]23)[CH2:30][C@H:31]1[OH:32]>CC(=O)OB(OC(C)=O)OC(C)=O.[Na+]>[O:1]=[C:2]1[CH2:3][O:4][c:5]2[c:6]([n:7][c:8]([CH2:9][NH:10][C@H:11]3[CH2:12][CH2:13][N:14]([CH2:15][CH2:16][n:17]4[c:18](=[O:19])[cH:20][cH:21][c:22]5[c:23]([F:24])[cH:25][c:26]([F:27])[cH:28][c:29]45)[CH2:30][C@H:31]3[OH:32])[cH:33][cH:34]2)[NH:35]1\"}",
"molecule": {
"id": "aqktuae9lhx6mfny8p0v4sr0",
"inchikey": "UOCVCRVSHLSWJN-AZUAARDMSA-N",
"smiles": "O=C1COc2ccc(CN[C@H]3CCN(CCn4c(=O)ccc5c(F)cc(F)cc54)C[C@H]3O)nc2N1"
},
"children": [
{
"id": "cmisc0agp023z7qddv044we02",
"routeId": "cmisc0ago023x7qdd02o4h3np",
"moleculeId": "chxo4m42sgxncx1tha0zn5de",
"parentId": "cmisc0ago023y7qddge84kpa5",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08124602B2;0710;1160189\",\"rsmi\":\"[N-]=[N+]=[N:1][C@H:2]1[CH2:3][CH2:4][N:5]([CH2:6][CH2:7][n:8]2[c:9](=[O:10])[cH:11][cH:12][c:13]3[c:14]([F:15])[cH:16][c:17]([F:18])[cH:19][c:20]23)[CH2:21][C@H:22]1[OH:23]>COC(=O)[C@H]1CN(CCn2c(=O)ccc3c(F)cc(F)cc32)CC[C@H]1N>[NH2:1][C@H:2]1[CH2:3][CH2:4][N:5]([CH2:6][CH2:7][n:8]2[c:9](=[O:10])[cH:11][cH:12][c:13]3[c:14]([F:15])[cH:16][c:17]([F:18])[cH:19][c:20]23)[CH2:21][C@H:22]1[OH:23]\"}",
"molecule": {
"id": "chxo4m42sgxncx1tha0zn5de",
"inchikey": "YPYKQLDTAYSDOZ-DZGCQCFKSA-N",
"smiles": "N[C@H]1CCN(CCn2c(=O)ccc3c(F)cc(F)cc32)C[C@H]1O"
},
"children": [
{
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"moleculeId": "algcssy0s6cbmp9vczukbnq3",
"parentId": "cmisc0agp023z7qddv044we02",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08124602B2;0713;1160190\",\"rsmi\":\"CS(=O)(=O)O[CH2:9][CH2:8][N:7]1[CH2:6][CH2:5][C@H:4]([N:3]=[N+:2]=[N-:1])[C@H:24]([OH:25])[CH2:23]1.[nH:10]1[c:11](=[O:12])[cH:13][cH:14][c:15]2[c:16]([F:17])[cH:18][c:19]([F:20])[cH:21][c:22]12>CC(C)(C)OC(=O)NC1CCN(CCn2c(=O)ccc3ccc(F)c(F)c32)CC1.O=C(O)O.[HH].[K+].[K+].[Na+]>[N-:1]=[N+:2]=[N:3][C@H:4]1[CH2:5][CH2:6][N:7]([CH2:8][CH2:9][n:10]2[c:11](=[O:12])[cH:13][cH:14][c:15]3[c:16]([F:17])[cH:18][c:19]([F:20])[cH:21][c:22]23)[CH2:23][C@H:24]1[OH:25]\"}",
"molecule": {
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"inchikey": "FGXRIOSFVCPBIE-DZGCQCFKSA-N",
"smiles": "[N-]=[N+]=N[C@H]1CCN(CCn2c(=O)ccc3c(F)cc(F)cc32)C[C@H]1O"
},
"children": [
{
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"moleculeId": "zl7tk1opoq0528gw1r22ozen",
"parentId": "cmisc0agp02417qddepd2cysj",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08124602B2;0716;1160191\",\"rsmi\":\"Cl[S:2]([CH3:1])(=[O:3])=[O:4].[OH:5][CH2:6][CH2:7][N:8]1[CH2:9][CH2:10][C@H:11]([N:12]=[N+:13]=[N-:14])[C@H:15]([OH:16])[CH2:17]1>Cc1cccc(C)n1.ClCCl>[CH3:1][S:2](=[O:3])(=[O:4])[O:5][CH2:6][CH2:7][N:8]1[CH2:9][CH2:10][C@H:11]([N:12]=[N+:13]=[N-:14])[C@H:15]([OH:16])[CH2:17]1\"}",
"molecule": {
"id": "zl7tk1opoq0528gw1r22ozen",
"inchikey": "HYTFVQLUCAYTQF-JGVFFNPUSA-N",
"smiles": "CS(=O)(=O)OCCN1CC[C@H](N=[N+]=[N-])[C@H](O)C1"
},
"children": [
{
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"routeId": "cmisc0ago023x7qdd02o4h3np",
"moleculeId": "c4pcpmqw6bjh3g6q0hshj5f3",
"parentId": "cmisc0agp02427qddj8se01bz",
"isLeaf": true,
"reactionHash": null,
"template": null,
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"molecule": {
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"smiles": "CS(=O)(=O)Cl"
},
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{
"id": "cmisc0agp02457qdd2ej6ky9a",
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"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08124602B2;0718;1160192\",\"rsmi\":\"Br[CH2:8][CH2:9][OH:10].[N-:1]=[N+:2]=[N:3][C@H:4]1[CH2:5][CH2:6][NH:7][CH2:11][C@H:12]1[OH:13]>CCN(C(C)C)C(C)C.COC(=O)[C@H]1CN(CCO)CC[C@H]1NC(=O)OCc1ccccc1>[N-:1]=[N+:2]=[N:3][C@H:4]1[CH2:5][CH2:6][N:7]([CH2:8][CH2:9][OH:10])[CH2:11][C@H:12]1[OH:13]\"}",
"molecule": {
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"inchikey": "ODOGRKJVMFTUAR-NKWVEPMBSA-N",
"smiles": "[N-]=[N+]=N[C@H]1CCN(CCO)C[C@H]1O"
},
"children": [
{
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"isLeaf": true,
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"molecule": {
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"inchikey": "LDLCZOVUSADOIV-UHFFFAOYSA-N",
"smiles": "OCCBr"
},
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{
"id": "cmisc0agq02477qddpsmtzp8d",
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"molecule": {
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}
]
}
]
},
{
"id": "cmisc0agp02437qdda5rzm8f3",
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"moleculeId": "yceuoyc7p4bcv4r5ob765484",
"parentId": "cmisc0agp02417qddepd2cysj",
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"reactionHash": null,
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"molecule": {
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"smiles": "O=c1ccc2c(F)cc(F)cc2[nH]1"
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}
]
},
{
"id": "cmisc0agp02407qddrjt9sc1h",
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"smiles": "O=Cc1ccc2c(n1)NC(=O)CO2"
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]
}
}