Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1cccc(Cl)c1Nc1nc2cc(C(=O)Nc3ccc(C(F)(F)F)cn3)c3c(c2[nH]1)CC(C)(C)O3
InChiKey
CMVCWCYAFXJCSR-UHFFFAOYSA-N
Route Content Hash
c777321645155eb530d6578d30b699511a40a5660660d2c2deafb022917a3ddf
Route Signature
1d40cd6340782ba510f18fd35ed9ffc3609b43a71c0c8ff383acf9db5e4f8440
Synthesis route with 4 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc07wy01ep5iddpmkopoji",
"signature": "1d40cd6340782ba510f18fd35ed9ffc3609b43a71c0c8ff383acf9db5e4f8440",
"contentHash": "c777321645155eb530d6578d30b699511a40a5660660d2c2deafb022917a3ddf",
"length": 4,
"isConvergent": true
},
"target": {
"id": "cmisc07wy01eo5idduwkipys6",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-06415",
"moleculeId": "a4omcnozwxdv4kxe8vvhmjy3",
"routeLength": 4,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "a4omcnozwxdv4kxe8vvhmjy3",
"inchikey": "CMVCWCYAFXJCSR-UHFFFAOYSA-N",
"smiles": "Cc1cccc(Cl)c1Nc1nc2cc(C(=O)Nc3ccc(C(F)(F)F)cn3)c3c(c2[nH]1)CC(C)(C)O3"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc07wz01eq5iddgdro6hou",
"routeId": "cmisc07wy01ep5iddpmkopoji",
"moleculeId": "a4omcnozwxdv4kxe8vvhmjy3",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08519149B2;0700;1360670\",\"rsmi\":\"O[C:23]([c:22]1[c:16]2[c:15]([c:13]3[c:12]([n:11][c:10]([NH:9][c:8]4[c:2]([CH3:1])[cH:3][cH:4][cH:5][c:6]4[Cl:7])[nH:14]3)[cH:36]1)[CH2:21][C:18]([CH3:19])([CH3:20])[O:17]2)=[O:24].[O-][n+:27]1[c:26]([NH2:25])[cH:35][cH:34][c:29]([C:30]([F:31])([F:32])[F:33])[cH:28]1>CC(=O)O.CCN(C(C)C)C(C)C.CCOC(=O)C(C#N)=NOC(N1CCOCC1)=[N+](C)C.F[PH](F)(F)(F)(F)F.[Fe]>[CH3:1][c:2]1[cH:3][cH:4][cH:5][c:6]([Cl:7])[c:8]1[NH:9][c:10]1[n:11][c:12]2[c:13]([nH:14]1)[c:15]1[c:16]([c:22]([C:23](=[O:24])[NH:25][c:26]3[n:27][cH:28][c:29]([C:30]([F:31])([F:32])[F:33])[cH:34][cH:35]3)[cH:36]2)[O:17][C:18]([CH3:19])([CH3:20])[CH2:21]1\"}",
"molecule": {
"id": "a4omcnozwxdv4kxe8vvhmjy3",
"inchikey": "CMVCWCYAFXJCSR-UHFFFAOYSA-N",
"smiles": "Cc1cccc(Cl)c1Nc1nc2cc(C(=O)Nc3ccc(C(F)(F)F)cn3)c3c(c2[nH]1)CC(C)(C)O3"
},
"children": [
{
"id": "cmisc07wz01er5idd8q0v2lu9",
"routeId": "cmisc07wy01ep5iddpmkopoji",
"moleculeId": "zf4fiid37y0lxjs3wvbv8f3m",
"parentId": "cmisc07wz01eq5iddgdro6hou",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08519149B2;0353;1360587\",\"rsmi\":\"C[O:25][C:23]([c:22]1[c:16]2[c:15]([c:13]3[c:12]([n:11][c:10]([NH:9][c:8]4[c:2]([CH3:1])[cH:3][cH:4][cH:5][c:6]4[Cl:7])[nH:14]3)[cH:26]1)[CH2:21][C:18]([CH3:19])([CH3:20])[O:17]2)=[O:24]>CO.[Na+].O>[CH3:1][c:2]1[cH:3][cH:4][cH:5][c:6]([Cl:7])[c:8]1[NH:9][c:10]1[n:11][c:12]2[c:13]([nH:14]1)[c:15]1[c:16]([c:22]([C:23](=[O:24])[OH:25])[cH:26]2)[O:17][C:18]([CH3:19])([CH3:20])[CH2:21]1\"}",
"molecule": {
"id": "zf4fiid37y0lxjs3wvbv8f3m",
"inchikey": "RPWCZMYZZWKOAT-UHFFFAOYSA-N",
"smiles": "Cc1cccc(Cl)c1Nc1nc2cc(C(=O)O)c3c(c2[nH]1)CC(C)(C)O3"
},
"children": [
{
"id": "cmisc07wz01et5iddtv1h0vy4",
"routeId": "cmisc07wy01ep5iddpmkopoji",
"moleculeId": "s6rn2b9gkwmf8bi6nc49pu0j",
"parentId": "cmisc07wz01er5idd8q0v2lu9",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08519149B2;0352;1360586\",\"rsmi\":\"S=[C:10]=[N:11][c:12]1[c:13]([Cl:14])[cH:15][cH:16][cH:17][c:18]1[CH3:19].[CH3:1][O:2][C:3](=[O:4])[c:5]1[cH:6][c:7]([NH2:20])[c:8]([NH2:9])[c:21]2[c:22]1[O:23][C:24]([CH3:25])([CH3:26])[CH2:27]2>CC#N>[CH3:1][O:2][C:3](=[O:4])[c:5]1[cH:6][c:7]2[c:8]([nH:9][c:10]([NH:11][c:12]3[c:13]([Cl:14])[cH:15][cH:16][cH:17][c:18]3[CH3:19])[n:20]2)[c:21]2[c:22]1[O:23][C:24]([CH3:25])([CH3:26])[CH2:27]2\"}",
"molecule": {
"id": "s6rn2b9gkwmf8bi6nc49pu0j",
"inchikey": "FIWLJGWLFJUYNU-UHFFFAOYSA-N",
"smiles": "COC(=O)c1cc2nc(Nc3c(C)cccc3Cl)[nH]c2c2c1OC(C)(C)C2"
},
"children": [
{
"id": "cmisc07wz01ew5iddovbbbt3q",
"routeId": "cmisc07wy01ep5iddpmkopoji",
"moleculeId": "zf5ub9bd1w0w1dpbkk9nw82j",
"parentId": "cmisc07wz01et5iddtv1h0vy4",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "zf5ub9bd1w0w1dpbkk9nw82j",
"inchikey": "XLKHLOHMZQLVPM-UHFFFAOYSA-N",
"smiles": "COC(=O)c1cc(N)c(N)c2c1OC(C)(C)C2"
},
"children": []
},
{
"id": "cmisc07wz01ex5iddz3cje6fa",
"routeId": "cmisc07wy01ep5iddpmkopoji",
"moleculeId": "uzyyurvp1j0j10zbz2e02ja1",
"parentId": "cmisc07wz01et5iddtv1h0vy4",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08519149B2;0349;1360585\",\"rsmi\":\"Cl[C:10](Cl)=[S:11].[CH3:1][c:2]1[cH:3][cH:4][cH:5][c:6]([Cl:7])[c:8]1[NH2:9]>CCN(C(C)C)C(C)C>[CH3:1][c:2]1[cH:3][cH:4][cH:5][c:6]([Cl:7])[c:8]1[N:9]=[C:10]=[S:11]\"}",
"molecule": {
"id": "uzyyurvp1j0j10zbz2e02ja1",
"inchikey": "MLQPKPCDKLACIG-UHFFFAOYSA-N",
"smiles": "Cc1cccc(Cl)c1N=C=S"
},
"children": [
{
"id": "cmisc07x001ey5idd6e53qtsr",
"routeId": "cmisc07wy01ep5iddpmkopoji",
"moleculeId": "kn9ei2y6668vf7jhy7yf20up",
"parentId": "cmisc07wz01ex5iddz3cje6fa",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "kn9ei2y6668vf7jhy7yf20up",
"inchikey": "WFNLHDJJZSJARK-UHFFFAOYSA-N",
"smiles": "Cc1cccc(Cl)c1N"
},
"children": []
},
{
"id": "cmisc07x001ez5idd0h5cwlok",
"routeId": "cmisc07wy01ep5iddpmkopoji",
"moleculeId": "np735vhod5v2ahf0tec0nboh",
"parentId": "cmisc07wz01ex5iddz3cje6fa",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "np735vhod5v2ahf0tec0nboh",
"inchikey": "ZWZVWGITAAIFPS-UHFFFAOYSA-N",
"smiles": "S=C(Cl)Cl"
},
"children": []
}
]
}
]
}
]
},
{
"id": "cmisc07wz01es5idd30of11x6",
"routeId": "cmisc07wy01ep5iddpmkopoji",
"moleculeId": "zbbbg36ib647ig83lc1s512w",
"parentId": "cmisc07wz01eq5iddgdro6hou",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08519149B2;0368;1360593\",\"rsmi\":\"O[OH:4].[NH2:1][c:2]1[n:3][cH:5][c:6]([C:7]([F:8])([F:9])[F:10])[cH:11][cH:12]1>CC(=O)O>[NH2:1][c:2]1[n+:3]([O-:4])[cH:5][c:6]([C:7]([F:8])([F:9])[F:10])[cH:11][cH:12]1\"}",
"molecule": {
"id": "zbbbg36ib647ig83lc1s512w",
"inchikey": "QWOWYDWXHGFXBF-UHFFFAOYSA-N",
"smiles": "Nc1ccc(C(F)(F)F)c[n+]1[O-]"
},
"children": [
{
"id": "cmisc07wz01eu5idds8glj1u8",
"routeId": "cmisc07wy01ep5iddpmkopoji",
"moleculeId": "udgr6b8ci24wilk8flopcz4q",
"parentId": "cmisc07wz01es5idd30of11x6",
"isLeaf": true,
"reactionHash": null,
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"molecule": {
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"inchikey": "RSGVKIIEIXOMPY-UHFFFAOYSA-N",
"smiles": "N=c1ccc(C(F)(F)F)c[nH]1"
},
"children": []
},
{
"id": "cmisc07wz01ev5iddh57r5vwd",
"routeId": "cmisc07wy01ep5iddpmkopoji",
"moleculeId": "egrkkqcilpqq2c2pmm1aqlx7",
"parentId": "cmisc07wz01es5idd30of11x6",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "egrkkqcilpqq2c2pmm1aqlx7",
"inchikey": "MHAJPDPJQMAIIY-UHFFFAOYSA-N",
"smiles": "OO"
},
"children": []
}
]
}
]
}
}