Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
C[C@H]1CN([C@@H](C)CN2CCC(NC(=O)c3cc4c(OCc5coc6cc(F)ccc56)cccc4[nH]3)CC2)CC[C@@H]1O
InChiKey
UYALKRMCLGCTCE-WURXVLGASA-N
Route Signature
134c96eb15a04b0cda162f03338753b39b33694a5eefc7dc7b600eb8895782a3
Synthesis route with 5 steps (convergent)
Route tree structure (JSON format)
{
"route": {
"id": "cmisc08bn02zk5idd2r2c59en",
"signature": "134c96eb15a04b0cda162f03338753b39b33694a5eefc7dc7b600eb8895782a3",
"length": 5,
"isConvergent": true
},
"target": {
"id": "cmisc08bn02zj5iddjw7bmjos",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-00512",
"moleculeId": "ydh2j2eoin0h70t8jodn23o9",
"routeLength": 5,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "ydh2j2eoin0h70t8jodn23o9",
"inchikey": "UYALKRMCLGCTCE-WURXVLGASA-N",
"smiles": "C[C@H]1CN([C@@H](C)CN2CCC(NC(=O)c3cc4c(OCc5coc6cc(F)ccc56)cccc4[nH]3)CC2)CC[C@@H]1O"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc08bo02zl5idd92mjyffp",
"routeId": "cmisc08bn02zk5idd2r2c59en",
"moleculeId": "ydh2j2eoin0h70t8jodn23o9",
"parentId": null,
"reactionStepId": "gf7qffehli2xtl839oierbz4",
"isLeaf": false,
"molecule": {
"id": "ydh2j2eoin0h70t8jodn23o9",
"inchikey": "UYALKRMCLGCTCE-WURXVLGASA-N",
"smiles": "C[C@H]1CN([C@@H](C)CN2CCC(NC(=O)c3cc4c(OCc5coc6cc(F)ccc56)cccc4[nH]3)CC2)CC[C@@H]1O"
},
"reactionStep": {
"id": "gf7qffehli2xtl839oierbz4",
"reactionHash": "2803194a157fd6877f5065cda49fb54330ebd6fb3f5194b5dce629308d562761",
"template": null,
"metadata": "{\"ID\":\"US07858781B2;0691;1040785\",\"rsmi\":\"O[C:13](=[O:14])[c:15]1[cH:16][c:17]2[c:18]([O:19][CH2:20][c:21]3[cH:22][o:23][c:24]4[c:25]3[cH:26][cH:27][c:28]([F:29])[cH:30]4)[cH:31][cH:32][cH:33][c:34]2[nH:35]1.[CH3:1][C@H:2]1[CH2:3][N:4]([C@@H:5]([CH3:6])[CH2:7][N:8]2[CH2:9][CH2:10][CH:11]([NH2:12])[CH2:36][CH2:37]2)[CH2:38][CH2:39][C@@H:40]1[OH:41]>Cl.Cl.Cl>[CH3:1][C@H:2]1[CH2:3][N:4]([C@@H:5]([CH3:6])[CH2:7][N:8]2[CH2:9][CH2:10][CH:11]([NH:12][C:13](=[O:14])[c:15]3[cH:16][c:17]4[c:18]([O:19][CH2:20][c:21]5[cH:22][o:23][c:24]6[c:25]5[cH:26][cH:27][c:28]([F:29])[cH:30]6)[cH:31][cH:32][cH:33][c:34]4[nH:35]3)[CH2:36][CH2:37]2)[CH2:38][CH2:39][C@@H:40]1[OH:41]\"}"
},
"children": [
{
"id": "cmisc08bo02zm5iddbeool7tl",
"routeId": "cmisc08bn02zk5idd2r2c59en",
"moleculeId": "lnj1oh0z5xjm4qgphx9q35v9",
"parentId": "cmisc08bo02zl5idd92mjyffp",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "lnj1oh0z5xjm4qgphx9q35v9",
"inchikey": "FJFTUVLATJEADG-OBJOEFQTSA-N",
"smiles": "C[C@H]1CN([C@@H](C)CN2CCC(N)CC2)CC[C@@H]1O"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc08bo02zn5iddeioocr3n",
"routeId": "cmisc08bn02zk5idd2r2c59en",
"moleculeId": "rxz4900t7g0o25zasdvs976k",
"parentId": "cmisc08bo02zl5idd92mjyffp",
"reactionStepId": "jdznggcg8gixzuouoc1spbo4",
"isLeaf": false,
"molecule": {
"id": "rxz4900t7g0o25zasdvs976k",
"inchikey": "UNPJPBRZIOPRSN-UHFFFAOYSA-N",
"smiles": "O=C(O)c1cc2c(OCc3coc4cc(F)ccc34)cccc2[nH]1"
},
"reactionStep": {
"id": "jdznggcg8gixzuouoc1spbo4",
"reactionHash": "0b84559ddc37a6549f74554e6c32b438b7382fdf2791f72daa4c987b41c2b72f",
"template": null,
"metadata": "{\"ID\":\"US07858781B2;0679;1040781\",\"rsmi\":\"CC[O:3][C:2](=[O:1])[c:4]1[cH:5][c:6]2[c:7]([O:8][CH2:9][c:10]3[cH:11][o:12][c:13]4[c:14]3[cH:15][cH:16][c:17]([F:18])[cH:19]4)[cH:20][cH:21][cH:22][c:23]2[n:24]1C(=O)OC(C)(C)C>C1CCOC1.CCO.O.[K+].O>[O:1]=[C:2]([OH:3])[c:4]1[cH:5][c:6]2[c:7]([O:8][CH2:9][c:10]3[cH:11][o:12][c:13]4[c:14]3[cH:15][cH:16][c:17]([F:18])[cH:19]4)[cH:20][cH:21][cH:22][c:23]2[nH:24]1\"}"
},
"children": [
{
"id": "cmisc08bp02zo5idd0b0n43nr",
"routeId": "cmisc08bn02zk5idd2r2c59en",
"moleculeId": "cuf83oz2ifgaujsxwi2sevyw",
"parentId": "cmisc08bo02zn5iddeioocr3n",
"reactionStepId": "h06ylrkqyea3mopaqo1q6duq",
"isLeaf": false,
"molecule": {
"id": "cuf83oz2ifgaujsxwi2sevyw",
"inchikey": "XGFSPIFDNJEWQB-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1cc2c(OCc3coc4cc(F)ccc34)cccc2n1C(=O)OC(C)(C)C"
},
"reactionStep": {
"id": "h06ylrkqyea3mopaqo1q6duq",
"reactionHash": "591a67fa05baf7990e90bcfac7e5259dd71154bd261e83c7f8146bc6dc797812",
"template": null,
"metadata": "{\"ID\":\"US07858781B2;0677;1040780\",\"rsmi\":\"O[CH2:11][c:12]1[cH:13][o:14][c:15]2[c:16]1[cH:17][cH:18][c:19]([F:20])[cH:21]2.[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[cH:7][c:8]2[c:9]([OH:10])[cH:22][cH:23][cH:24][c:25]2[n:26]1[C:27](=[O:28])[O:29][C:30]([CH3:31])([CH3:32])[CH3:33]>C1CCOC1.CCN(C(C)C)C(C)C.CCOC(=O)N=NC(=O)O.c1ccc(P(c2ccccc2)c2ccccc2)cc1>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[cH:7][c:8]2[c:9]([O:10][CH2:11][c:12]3[cH:13][o:14][c:15]4[c:16]3[cH:17][cH:18][c:19]([F:20])[cH:21]4)[cH:22][cH:23][cH:24][c:25]2[n:26]1[C:27](=[O:28])[O:29][C:30]([CH3:31])([CH3:32])[CH3:33]\"}"
},
"children": [
{
"id": "cmisc08bp02zp5iddu8a7z685",
"routeId": "cmisc08bn02zk5idd2r2c59en",
"moleculeId": "zeeq243zhykfzpejfl54txt8",
"parentId": "cmisc08bp02zo5idd0b0n43nr",
"reactionStepId": "z5sbwy9tqw85qongxylf0p15",
"isLeaf": false,
"molecule": {
"id": "zeeq243zhykfzpejfl54txt8",
"inchikey": "ZWVSNXSOKREBBW-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1cc2c(O)cccc2n1C(=O)OC(C)(C)C"
},
"reactionStep": {
"id": "z5sbwy9tqw85qongxylf0p15",
"reactionHash": "2e297c7c677048c8eeef101ed84184d0963c0fc9f674d0ec07dbc9a2d70aca97",
"template": null,
"metadata": "{\"ID\":\"US07858781B2;0614;1040756\",\"rsmi\":\"c1ccc(C[O:10][c:9]2[c:8]3[cH:7][c:6]([C:4]([O:3][CH2:2][CH3:1])=[O:5])[n:15]([C:16](=[O:17])[O:18][C:19]([CH3:20])([CH3:21])[CH3:22])[c:14]3[cH:13][cH:12][cH:11]2)cc1>CCO.O=CO.N.[Pd]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[cH:7][c:8]2[c:9]([OH:10])[cH:11][cH:12][cH:13][c:14]2[n:15]1[C:16](=[O:17])[O:18][C:19]([CH3:20])([CH3:21])[CH3:22]\"}"
},
"children": [
{
"id": "cmisc08bp02zr5idd9v5y2db6",
"routeId": "cmisc08bn02zk5idd2r2c59en",
"moleculeId": "ddsiosr8jaweo5gi5nj0ava4",
"parentId": "cmisc08bp02zp5iddu8a7z685",
"reactionStepId": "d6f1xpmgh3eqkf56qs0q6ttd",
"isLeaf": false,
"molecule": {
"id": "ddsiosr8jaweo5gi5nj0ava4",
"inchikey": "OLOAUZBSXYNTSH-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1cc2c(OCc3ccccc3)cccc2n1C(=O)OC(C)(C)C"
},
"reactionStep": {
"id": "d6f1xpmgh3eqkf56qs0q6ttd",
"reactionHash": "af962c5dab023004e1c17d7b6acce7425d68bbd0473bc6ab2a549f3388100fbe",
"template": null,
"metadata": "{\"ID\":\"US07858781B2;0612;1040755\",\"rsmi\":\"CC(C)(C)OC(=O)O[C:23](=[O:24])[O:25][C:26]([CH3:27])([CH3:28])[CH3:29].[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[cH:7][c:8]2[c:9]([O:10][CH2:11][c:12]3[cH:13][cH:14][cH:15][cH:16][cH:17]3)[cH:18][cH:19][cH:20][c:21]2[nH:22]1>CCOC(C)=O.CN(C)c1ccncc1>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[cH:7][c:8]2[c:9]([O:10][CH2:11][c:12]3[cH:13][cH:14][cH:15][cH:16][cH:17]3)[cH:18][cH:19][cH:20][c:21]2[n:22]1[C:23](=[O:24])[O:25][C:26]([CH3:27])([CH3:28])[CH3:29]\"}"
},
"children": [
{
"id": "cmisc08bp02zt5idd7o8nz6u9",
"routeId": "cmisc08bn02zk5idd2r2c59en",
"moleculeId": "fqrb2g3v55yvlrjtvwohryhl",
"parentId": "cmisc08bp02zr5idd9v5y2db6",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
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"inchikey": "DYHSDKLCOJIUFX-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)OC(=O)OC(C)(C)C"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc08bp02zu5iddrj20rrnj",
"routeId": "cmisc08bn02zk5idd2r2c59en",
"moleculeId": "r4ss7lyr0ghmnk4ie0nalppa",
"parentId": "cmisc08bp02zr5idd9v5y2db6",
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"isLeaf": true,
"molecule": {
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"inchikey": "HIQPISGKBJHKIN-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1cc2c(OCc3ccccc3)cccc2[nH]1"
},
"reactionStep": null,
"children": []
}
]
}
]
},
{
"id": "cmisc08bp02zq5idd1z1xr8dk",
"routeId": "cmisc08bn02zk5idd2r2c59en",
"moleculeId": "jhi37m1i2rf07zq537jeizua",
"parentId": "cmisc08bp02zo5idd0b0n43nr",
"reactionStepId": "j86t0fib0q3endjtcjy813w6",
"isLeaf": false,
"molecule": {
"id": "jhi37m1i2rf07zq537jeizua",
"inchikey": "KCAKPUSRMYQOQV-UHFFFAOYSA-N",
"smiles": "OCc1coc2cc(F)ccc12"
},
"reactionStep": {
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"reactionHash": "4f0e5fd8cfc81279e53eb915d171d3fd28e29b8431be69662bb2fb2228d5bb33",
"template": null,
"metadata": "{\"ID\":\"US07858781B2;0676;1040779\",\"rsmi\":\"CCO[C:2](=[O:1])[c:3]1[cH:4][o:5][c:6]2[c:7]1[cH:8][cH:9][c:10]([F:11])[cH:12]2>C1CCOC1.[Al+3].[HH].[HH].[HH].[HH].[Li+].[Na+].O>[OH:1][CH2:2][c:3]1[cH:4][o:5][c:6]2[c:7]1[cH:8][cH:9][c:10]([F:11])[cH:12]2\"}"
},
"children": [
{
"id": "cmisc08bp02zs5idduiqxb6k7",
"routeId": "cmisc08bn02zk5idd2r2c59en",
"moleculeId": "vw3rykx281mkrbfimg2oe619",
"parentId": "cmisc08bp02zq5idd1z1xr8dk",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "vw3rykx281mkrbfimg2oe619",
"inchikey": "XJDUTEGNTRIWPL-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1coc2cc(F)ccc12"
},
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
]
}
}