Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=C(NCC(=O)N1CCN(C(=O)c2ccccc2C(F)(F)F)CC1)c1ccc(-c2ccccc2)nc1
InChiKey
YHMKRCRJQPGZDJ-UHFFFAOYSA-N
Route Content Hash
69acf079d7fb657a1388ed1b85a711193429e3d6756f3a254547935d27e69ad1
Route Signature
3075e8d971e715054264b5a0479eba2b63801968010f9406d37c1b6f27bba19c
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": "cmisc086k02fd5idd8y955r33",
"signature": "3075e8d971e715054264b5a0479eba2b63801968010f9406d37c1b6f27bba19c",
"contentHash": "69acf079d7fb657a1388ed1b85a711193429e3d6756f3a254547935d27e69ad1",
"length": 5,
"isConvergent": true
},
"target": {
"id": "cmisc086k02fc5iddsiorbuvp",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-01467",
"moleculeId": "rtfjjhb4l21u8zpmuxxfoust",
"routeLength": 5,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "rtfjjhb4l21u8zpmuxxfoust",
"inchikey": "YHMKRCRJQPGZDJ-UHFFFAOYSA-N",
"smiles": "O=C(NCC(=O)N1CCN(C(=O)c2ccccc2C(F)(F)F)CC1)c1ccc(-c2ccccc2)nc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc086l02fe5idd1wt60quu",
"routeId": "cmisc086k02fd5idd8y955r33",
"moleculeId": "rtfjjhb4l21u8zpmuxxfoust",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110046134A1;0820;1019959\",\"rsmi\":\"O[C:2](=[O:1])[c:25]1[cH:26][n:27][c:28](-[c:29]2[cH:30][cH:31][cH:32][cH:33][cH:34]2)[cH:35][cH:36]1.[NH2:3][CH2:4][C:5](=[O:6])[N:7]1[CH2:8][CH2:9][N:10]([C:11](=[O:12])[c:13]2[c:14]([C:15]([F:16])([F:17])[F:18])[cH:19][cH:20][cH:21][cH:22]2)[CH2:23][CH2:24]1>CCN(C(C)C)C(C)C.CCN=C=NCCCN(C)C.CN(C)C=O.Cl.O.O=C(O)C(F)(F)F.On1nnc2ccccc21>[O:1]=[C:2]([NH:3][CH2:4][C:5](=[O:6])[N:7]1[CH2:8][CH2:9][N:10]([C:11](=[O:12])[c:13]2[c:14]([C:15]([F:16])([F:17])[F:18])[cH:19][cH:20][cH:21][cH:22]2)[CH2:23][CH2:24]1)[c:25]1[cH:26][n:27][c:28](-[c:29]2[cH:30][cH:31][cH:32][cH:33][cH:34]2)[cH:35][cH:36]1\"}",
"molecule": {
"id": "rtfjjhb4l21u8zpmuxxfoust",
"inchikey": "YHMKRCRJQPGZDJ-UHFFFAOYSA-N",
"smiles": "O=C(NCC(=O)N1CCN(C(=O)c2ccccc2C(F)(F)F)CC1)c1ccc(-c2ccccc2)nc1"
},
"children": [
{
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"moleculeId": "in8r7xjj3w7gxgt2acnyb7i3",
"parentId": "cmisc086l02fe5idd1wt60quu",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110046134A1;0598;1019861\",\"rsmi\":\"CC(C)(C)OC(=O)[NH:1][CH2:2][C:3](=[O:4])[N:5]1[CH2:6][CH2:7][N:8]([C:9](=[O:10])[c:11]2[c:12]([C:13]([F:14])([F:15])[F:16])[cH:17][cH:18][cH:19][cH:20]2)[CH2:21][CH2:22]1>ClCCl.O=C(O)C(F)(F)F>[NH2:1][CH2:2][C:3](=[O:4])[N:5]1[CH2:6][CH2:7][N:8]([C:9](=[O:10])[c:11]2[c:12]([C:13]([F:14])([F:15])[F:16])[cH:17][cH:18][cH:19][cH:20]2)[CH2:21][CH2:22]1\"}",
"molecule": {
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"inchikey": "JRIXDMMDGMDEBG-UHFFFAOYSA-N",
"smiles": "NCC(=O)N1CCN(C(=O)c2ccccc2C(F)(F)F)CC1"
},
"children": [
{
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110046134A1;0596;1019860\",\"rsmi\":\"O[C:10]([CH2:9][NH:8][C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])=[O:11].[NH:12]1[CH2:13][CH2:14][N:15]([C:16](=[O:17])[c:18]2[c:19]([C:20]([F:21])([F:22])[F:23])[cH:24][cH:25][cH:26][cH:27]2)[CH2:28][CH2:29]1>CCCCCC.CCN(C(C)C)C(C)C.CCN=C=NCCCN(C)C.CN(C)C=O.Cl.O.On1nnc2ccccc21>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][CH2:9][C:10](=[O:11])[N:12]1[CH2:13][CH2:14][N:15]([C:16](=[O:17])[c:18]2[c:19]([C:20]([F:21])([F:22])[F:23])[cH:24][cH:25][cH:26][cH:27]2)[CH2:28][CH2:29]1\"}",
"molecule": {
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"inchikey": "BQJJJXIMVMPTKN-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)NCC(=O)N1CCN(C(=O)c2ccccc2C(F)(F)F)CC1"
},
"children": [
{
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"moleculeId": "rcjb769khlessg0c4ub5e9rb",
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"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "VRPJIFMKZZEXLR-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(O)=NCC(=O)O"
},
"children": []
},
{
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"routeId": "cmisc086k02fd5idd8y955r33",
"moleculeId": "d6vjsnvcsk459vc7lpwa2xkw",
"parentId": "cmisc086l02fh5iddohmo56s2",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110046134A1;0592;1019858\",\"rsmi\":\"c1ccc(C[N:16]2[CH2:15][CH2:14][N:13]([C:2](=[O:1])[c:3]3[c:4]([C:5]([F:6])([F:7])[F:8])[cH:9][cH:10][cH:11][cH:12]3)[CH2:18][CH2:17]2)cc1>CO.O=CO.N.[Pd]>[O:1]=[C:2]([c:3]1[c:4]([C:5]([F:6])([F:7])[F:8])[cH:9][cH:10][cH:11][cH:12]1)[N:13]1[CH2:14][CH2:15][NH:16][CH2:17][CH2:18]1\"}",
"molecule": {
"id": "d6vjsnvcsk459vc7lpwa2xkw",
"inchikey": "VDWDAGOWIJYIGH-UHFFFAOYSA-N",
"smiles": "O=C(c1ccccc1C(F)(F)F)N1CCNCC1"
},
"children": [
{
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"metadata": "{\"ID\":\"US20110046134A1;0590;1019857\",\"rsmi\":\"O[C:2](=[O:1])[c:3]1[c:4]([C:5]([F:6])([F:7])[F:8])[cH:9][cH:10][cH:11][cH:12]1.[NH:13]1[CH2:14][CH2:15][N:16]([CH2:17][c:18]2[cH:19][cH:20][cH:21][cH:22][cH:23]2)[CH2:24][CH2:25]1>CCCCCC.CCN(C(C)C)C(C)C.CCN=C=NCCCN(C)C.CN(C)C=O.O.On1nnc2ccccc21>[O:1]=[C:2]([c:3]1[c:4]([C:5]([F:6])([F:7])[F:8])[cH:9][cH:10][cH:11][cH:12]1)[N:13]1[CH2:14][CH2:15][N:16]([CH2:17][c:18]2[cH:19][cH:20][cH:21][cH:22][cH:23]2)[CH2:24][CH2:25]1\"}",
"molecule": {
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"inchikey": "UOJHYVAKORDOHD-UHFFFAOYSA-N",
"smiles": "O=C(c1ccccc1C(F)(F)F)N1CCN(Cc2ccccc2)CC1"
},
"children": [
{
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"smiles": "O=C(O)c1ccccc1C(F)(F)F"
},
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},
{
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"molecule": {
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"smiles": "c1ccc(CN2CCNCC2)cc1"
},
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}
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]
}
]
},
{
"id": "cmisc086l02fg5iddpijdkia2",
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"metadata": "{\"ID\":\"US20110046134A1;0818;1019958\",\"rsmi\":\"CC[O:3][C:2](=[O:1])[c:4]1[cH:5][n:6][c:7](-[c:8]2[cH:9][cH:10][cH:11][cH:12][cH:13]2)[cH:14][cH:15]1>C1CCOC1.CO.O.[Li+].O>[O:1]=[C:2]([OH:3])[c:4]1[cH:5][n:6][c:7](-[c:8]2[cH:9][cH:10][cH:11][cH:12][cH:13]2)[cH:14][cH:15]1\"}",
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},
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}
]
}
}