Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
FC(F)(F)c1ccc(COc2ccc(Br)cc2CC2CNC2)o1
InChiKey
AGGPXDBZCFBMHS-UHFFFAOYSA-N
Route Content Hash
a7ee32398d4df0fa7e155129fef7ec3f4cf5380f49b311aff57de468646d4395
Route Signature
96db0bd34da5245853fad74c1e00bca060ba200120bf13b7a6ce9d0b895b0949
Synthesis route with 8 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc043s00dc3oddhfuo8139",
"signature": "96db0bd34da5245853fad74c1e00bca060ba200120bf13b7a6ce9d0b895b0949",
"contentHash": "a7ee32398d4df0fa7e155129fef7ec3f4cf5380f49b311aff57de468646d4395",
"length": 8,
"isConvergent": false
},
"target": {
"id": "cmisc043r00db3odduayatxde",
"benchmarkSetId": "cmisc03z600003oddt8xnrkvq",
"targetId": "n5-00138",
"moleculeId": "npvgbr0ewgz749kb7cht9bkk",
"routeLength": 8,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "npvgbr0ewgz749kb7cht9bkk",
"inchikey": "AGGPXDBZCFBMHS-UHFFFAOYSA-N",
"smiles": "FC(F)(F)c1ccc(COc2ccc(Br)cc2CC2CNC2)o1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc043t00dd3odd1dt9bqud",
"routeId": "cmisc043s00dc3oddhfuo8139",
"moleculeId": "npvgbr0ewgz749kb7cht9bkk",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160046574A1;0681;1837851\",\"rsmi\":\"O=C(C(F)(F)F)[N:16]1[CH2:15][CH:14]([CH2:13][c:12]2[c:11]([O:10][CH2:9][c:8]3[cH:7][cH:6][c:5]([C:2]([F:1])([F:3])[F:4])[o:23]3)[cH:22][cH:21][c:19]([Br:20])[cH:18]2)[CH2:17]1>CO.O=C(O)O.[K+].[K+]>[F:1][C:2]([F:3])([F:4])[c:5]1[cH:6][cH:7][c:8]([CH2:9][O:10][c:11]2[c:12]([CH2:13][CH:14]3[CH2:15][NH:16][CH2:17]3)[cH:18][c:19]([Br:20])[cH:21][cH:22]2)[o:23]1\"}",
"molecule": {
"id": "npvgbr0ewgz749kb7cht9bkk",
"inchikey": "AGGPXDBZCFBMHS-UHFFFAOYSA-N",
"smiles": "FC(F)(F)c1ccc(COc2ccc(Br)cc2CC2CNC2)o1"
},
"children": [
{
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"parentId": "cmisc043t00dd3odd1dt9bqud",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160046574A1;0680;1837850\",\"rsmi\":\"Br[CH2:10][c:11]1[cH:12][cH:13][c:14]([C:15]([F:16])([F:17])[F:18])[o:19]1.[O:1]=[C:2]([N:3]1[CH2:4][CH:5]([CH2:6][c:7]2[c:8]([OH:9])[cH:20][cH:21][c:22]([Br:23])[cH:24]2)[CH2:25]1)[C:26]([F:27])([F:28])[F:29]>CCOC(C)=O.CN(C)C=O.O=C(O)O.O=C(O)O.[Cs+].[Cs+].[Na+]>[O:1]=[C:2]([N:3]1[CH2:4][CH:5]([CH2:6][c:7]2[c:8]([O:9][CH2:10][c:11]3[cH:12][cH:13][c:14]([C:15]([F:16])([F:17])[F:18])[o:19]3)[cH:20][cH:21][c:22]([Br:23])[cH:24]2)[CH2:25]1)[C:26]([F:27])([F:28])[F:29]\"}",
"molecule": {
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"inchikey": "HVEFDGSNSGSRCY-UHFFFAOYSA-N",
"smiles": "O=C(N1CC(Cc2cc(Br)ccc2OCc2ccc(C(F)(F)F)o2)C1)C(F)(F)F"
},
"children": [
{
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"routeId": "cmisc043s00dc3oddhfuo8139",
"moleculeId": "vn0nhp4xk4m72etr1rxs855i",
"parentId": "cmisc043t00de3oddpfz0t2sy",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "YNHVBNGRNNVEMD-UHFFFAOYSA-N",
"smiles": "FC(F)(F)c1ccc(CBr)o1"
},
"children": []
},
{
"id": "cmisc043t00dg3oddfp461iwa",
"routeId": "cmisc043s00dc3oddhfuo8139",
"moleculeId": "mx2bwjujol47rch8nzvseabd",
"parentId": "cmisc043t00de3oddpfz0t2sy",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160046574A1;0679;1837849\",\"rsmi\":\"C[O:9][c:8]1[c:7]([CH2:6][CH:5]2[CH2:4][N:3]([C:2](=[O:1])[C:16]([F:17])([F:18])[F:19])[CH2:15]2)[cH:14][c:12]([Br:13])[cH:11][cH:10]1>BrB(Br)Br.CCOC(C)=O.ClCCl.O=C(O)O.[Na+]>[O:1]=[C:2]([N:3]1[CH2:4][CH:5]([CH2:6][c:7]2[c:8]([OH:9])[cH:10][cH:11][c:12]([Br:13])[cH:14]2)[CH2:15]1)[C:16]([F:17])([F:18])[F:19]\"}",
"molecule": {
"id": "mx2bwjujol47rch8nzvseabd",
"inchikey": "QCRPNFVXQNVIQZ-UHFFFAOYSA-N",
"smiles": "O=C(N1CC(Cc2cc(Br)ccc2O)C1)C(F)(F)F"
},
"children": [
{
"id": "cmisc043u00dh3odd285comg2",
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"moleculeId": "dxv7sl3w71wyilnbd4c0dg5z",
"parentId": "cmisc043t00dg3oddfp461iwa",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160046574A1;0678;1837848\",\"rsmi\":\"[BrH:18].[CH3:1][O:2][c:3]1[c:4]([CH2:5][CH:6]2[CH2:7][N:8]([C:9](=[O:10])[C:11]([F:12])([F:13])[F:14])[CH2:15]2)[cH:16][cH:17][cH:19][cH:20]1>CC(C)=O.CCOC(C)=O.O.O=S(O)OO.O=S(O)S(=O)(=O)O.[K+].[Na+].[Na+].[Na+]>[CH3:1][O:2][c:3]1[c:4]([CH2:5][CH:6]2[CH2:7][N:8]([C:9](=[O:10])[C:11]([F:12])([F:13])[F:14])[CH2:15]2)[cH:16][c:17]([Br:18])[cH:19][cH:20]1\"}",
"molecule": {
"id": "dxv7sl3w71wyilnbd4c0dg5z",
"inchikey": "LPHRSFPBPCPCOU-UHFFFAOYSA-N",
"smiles": "COc1ccc(Br)cc1CC1CN(C(=O)C(F)(F)F)C1"
},
"children": [
{
"id": "cmisc043u00di3oddjvw92lgh",
"routeId": "cmisc043s00dc3oddhfuo8139",
"moleculeId": "drktij7mo22reftheexe6y48",
"parentId": "cmisc043u00dh3odd285comg2",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "drktij7mo22reftheexe6y48",
"inchikey": "CPELXLSAUQHCOX-UHFFFAOYSA-N",
"smiles": "Br"
},
"children": []
},
{
"id": "cmisc043u00dj3odd7cikt91y",
"routeId": "cmisc043s00dc3oddhfuo8139",
"moleculeId": "ql1ek3lokt6pghxkyud9a21t",
"parentId": "cmisc043u00dh3odd285comg2",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160046574A1;0677;1837847\",\"rsmi\":\"CC(C)(C)O[C:9]([N:8]1[CH2:7][CH:6]([CH2:5][c:4]2[c:3]([O:2][CH3:1])[cH:19][cH:18][cH:17][cH:16]2)[CH2:15]1)=[O:10].O=C(O)[C:11]([F:12])([F:13])[F:14]>CCN(CC)CC.CCOC(C)=O.ClCCl.O=C(OC(=O)C(F)(F)F)C(F)(F)F.O=C(O)O.[Na+]>[CH3:1][O:2][c:3]1[c:4]([CH2:5][CH:6]2[CH2:7][N:8]([C:9](=[O:10])[C:11]([F:12])([F:13])[F:14])[CH2:15]2)[cH:16][cH:17][cH:18][cH:19]1\"}",
"molecule": {
"id": "ql1ek3lokt6pghxkyud9a21t",
"inchikey": "BGMBPGGUABYDCG-UHFFFAOYSA-N",
"smiles": "COc1ccccc1CC1CN(C(=O)C(F)(F)F)C1"
},
"children": [
{
"id": "cmisc043v00dk3odd52jipj6e",
"routeId": "cmisc043s00dc3oddhfuo8139",
"moleculeId": "t6f4bm2s518888ftmwqcemfk",
"parentId": "cmisc043u00dj3odd7cikt91y",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160046574A1;0676;1837846\",\"rsmi\":\"O=[C:5]([c:4]1[c:3]([O:2][CH3:1])[cH:20][cH:19][cH:18][cH:17]1)[CH:6]1[CH2:7][N:8]([C:9](=[O:10])[O:11][C:12]([CH3:13])([CH3:14])[CH3:15])[CH2:16]1>CCOC(C)=O.CO.O=C(O)O.B.[Na+].[Na+]>[CH3:1][O:2][c:3]1[c:4]([CH2:5][CH:6]2[CH2:7][N:8]([C:9](=[O:10])[O:11][C:12]([CH3:13])([CH3:14])[CH3:15])[CH2:16]2)[cH:17][cH:18][cH:19][cH:20]1\"}",
"molecule": {
"id": "t6f4bm2s518888ftmwqcemfk",
"inchikey": "YHUCBHGDTDZYKH-UHFFFAOYSA-N",
"smiles": "COc1ccccc1CC1CN(C(=O)OC(C)(C)C)C1"
},
"children": [
{
"id": "cmisc043v00dm3oddfd6tygvv",
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"parentId": "cmisc043v00dk3odd52jipj6e",
"isLeaf": false,
"reactionHash": null,
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"metadata": "{\"ID\":\"US20160046574A1;0675;1837845\",\"rsmi\":\"Br[Mg][c:4]1[c:3]([O:2][CH3:1])[cH:21][cH:20][cH:19][cH:18]1.CON(C)[C:5](=[O:6])[CH:7]1[CH2:8][N:9]([C:10](=[O:11])[O:12][C:13]([CH3:14])([CH3:15])[CH3:16])[CH2:17]1>CCOC(C)=O.CCOCC.O=S(=O)(O)O.[K+]>[CH3:1][O:2][c:3]1[c:4]([C:5](=[O:6])[CH:7]2[CH2:8][N:9]([C:10](=[O:11])[O:12][C:13]([CH3:14])([CH3:15])[CH3:16])[CH2:17]2)[cH:18][cH:19][cH:20][cH:21]1\"}",
"molecule": {
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"smiles": "COc1ccccc1C(=O)C1CN(C(=O)OC(C)(C)C)C1"
},
"children": [
{
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"metadata": "{\"ID\":\"US20160046574A1;0674;1837844\",\"rsmi\":\"O[C:5](=[O:6])[CH:7]1[CH2:8][N:9]([C:10](=[O:11])[O:12][C:13]([CH3:14])([CH3:15])[CH3:16])[CH2:17]1.[CH3:1][O:2][NH:3][CH3:4]>CCN(CC)CC.CCOC(C)=O.CN(C)C(On1nnc2cccnc21)=[N+](C)C.CN(C)C=O.Cl.ClCCl.F[PH](F)(F)(F)(F)F.O=C(O)O.[Na+]>[CH3:1][O:2][N:3]([CH3:4])[C:5](=[O:6])[CH:7]1[CH2:8][N:9]([C:10](=[O:11])[O:12][C:13]([CH3:14])([CH3:15])[CH3:16])[CH2:17]1\"}",
"molecule": {
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},
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{
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"molecule": {
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"smiles": "CC(C)(C)OC(=O)N1CC(C(=O)O)C1"
},
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},
{
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"molecule": {
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"smiles": "CNOC"
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{
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"molecule": {
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"smiles": "COc1cccc[c]1[Mg][Br]"
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}
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{
"id": "cmisc043v00dl3oddtbnbeaxh",
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"smiles": "O=C(O)C(F)(F)F"
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]
}
]
}
]
}
]
}
]
}
}