Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
NC(=O)/C=C/c1ccc(C(=C2CCCCCC2)c2ccc(O)cc2)cc1
InChiKey
YEZMYWLJHQMEKH-CXUHLZMHSA-N
Route Content Hash
d376a43a26e7452b92aa5e7502081e191d0093c69afe5276b3848cc5ebcb92bd
Route Signature
22f35139591904f15b3aba3f4cbb761fe5267fd96a315278f2bfd4a8957a598b
Synthesis route with 4 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0dd302wna8ddusszv9f1",
"signature": "198537ef5015884f8d7cf0b65f0cb13d0130ccbd12c9b2a0db49c54f2c2c9ff9",
"contentHash": "de569bce58a493bf2c60e7443f1e7c01c1c6fd0293b6ed21620796043df22144",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisc0dd202wka8ddp8k35vb4",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-02278",
"moleculeId": "q9y32svba008qrbs4e9srfrd",
"routeLength": 6,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "q9y32svba008qrbs4e9srfrd",
"inchikey": "YEZMYWLJHQMEKH-CXUHLZMHSA-N",
"smiles": "NC(=O)/C=C/c1ccc(C(=C2CCCCCC2)c2ccc(O)cc2)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 3
},
"rootNode": {
"id": "cmisc0dd302woa8ddxvrd3own",
"routeId": "cmisc0dd302wna8ddusszv9f1",
"moleculeId": "q9y32svba008qrbs4e9srfrd",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US07799828B2;0290;1014828\",\"rsmi\":\"O[C:2](=[O:3])/[CH:4]=[CH:5]/[c:6]1[cH:7][cH:8][c:9]([C:10]([c:11]2[cH:12][cH:13][c:14]([OH:15])[cH:16][cH:17]2)=[C:18]2[CH2:19][CH2:20][CH2:21][CH2:22][CH2:23][CH2:24]2)[cH:25][cH:26]1.[NH3:1]>CN(C)C=O.Cc1ccccc1.ClCCl.O=C(Cl)C(=O)Cl>[NH2:1][C:2](=[O:3])/[CH:4]=[CH:5]/[c:6]1[cH:7][cH:8][c:9]([C:10]([c:11]2[cH:12][cH:13][c:14]([OH:15])[cH:16][cH:17]2)=[C:18]2[CH2:19][CH2:20][CH2:21][CH2:22][CH2:23][CH2:24]2)[cH:25][cH:26]1\"}",
"molecule": {
"id": "q9y32svba008qrbs4e9srfrd",
"inchikey": "YEZMYWLJHQMEKH-CXUHLZMHSA-N",
"smiles": "NC(=O)/C=C/c1ccc(C(=C2CCCCCC2)c2ccc(O)cc2)cc1"
},
"children": [
{
"id": "cmisc0dd302wpa8ddtt9qfrvb",
"routeId": "cmisc0dd302wna8ddusszv9f1",
"moleculeId": "f8e2zb4tye7yqtxjpdjfu06c",
"parentId": "cmisc0dd302woa8ddxvrd3own",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "f8e2zb4tye7yqtxjpdjfu06c",
"inchikey": "QGZKDVFQNNGYKY-UHFFFAOYSA-N",
"smiles": "N"
},
"children": []
},
{
"id": "cmisc0dd302wqa8ddn77ofv89",
"routeId": "cmisc0dd302wna8ddusszv9f1",
"moleculeId": "n1y8pqll6aprm6j8t34fqmpd",
"parentId": "cmisc0dd302woa8ddxvrd3own",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US07799828B2;0286;1014826\",\"rsmi\":\"CC(C)(C)[O:3][C:2](=[O:1])/[CH:4]=[CH:5]/[c:6]1[cH:7][cH:8][c:9]([C:10]([c:11]2[cH:12][cH:13][c:14]([OH:15])[cH:16][cH:17]2)=[C:18]2[CH2:19][CH2:20][CH2:21][CH2:22][CH2:23][CH2:24]2)[cH:25][cH:26]1>ClCCl.O=C(O)C(F)(F)F>[O:1]=[C:2]([OH:3])/[CH:4]=[CH:5]/[c:6]1[cH:7][cH:8][c:9]([C:10]([c:11]2[cH:12][cH:13][c:14]([OH:15])[cH:16][cH:17]2)=[C:18]2[CH2:19][CH2:20][CH2:21][CH2:22][CH2:23][CH2:24]2)[cH:25][cH:26]1\"}",
"molecule": {
"id": "n1y8pqll6aprm6j8t34fqmpd",
"inchikey": "FIXMRJCBRFHJKY-CXUHLZMHSA-N",
"smiles": "O=C(O)/C=C/c1ccc(C(=C2CCCCCC2)c2ccc(O)cc2)cc1"
},
"children": [
{
"id": "cmisc0dd302wra8dda296f1m9",
"routeId": "cmisc0dd302wna8ddusszv9f1",
"moleculeId": "mzdjckuyokd1ffgnaw6oxquc",
"parentId": "cmisc0dd302wqa8ddn77ofv89",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US07799828B2;0285;1014825\",\"rsmi\":\"Br[c:10]1[cH:11][cH:12][c:13]([C:14]([c:15]2[cH:16][cH:17][c:18]([OH:19])[cH:20][cH:21]2)=[C:22]2[CH2:23][CH2:24][CH2:25][CH2:26][CH2:27][CH2:28]2)[cH:29][cH:30]1.[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[CH:8]=[CH2:9]>CC#N.CC(=O)O.CC(=O)O.CCN(CC)CC.CCOC(C)=O.Cc1ccccc1P(c1ccccc1C)c1ccccc1C.O.[Pd+2]>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])/[CH:8]=[CH:9]/[c:10]1[cH:11][cH:12][c:13]([C:14]([c:15]2[cH:16][cH:17][c:18]([OH:19])[cH:20][cH:21]2)=[C:22]2[CH2:23][CH2:24][CH2:25][CH2:26][CH2:27][CH2:28]2)[cH:29][cH:30]1\"}",
"molecule": {
"id": "mzdjckuyokd1ffgnaw6oxquc",
"inchikey": "BRVFDZFIHAJURA-XDHOZWIPSA-N",
"smiles": "CC(C)(C)OC(=O)/C=C/c1ccc(C(=C2CCCCCC2)c2ccc(O)cc2)cc1"
},
"children": [
{
"id": "cmisc0dd402wsa8ddwjoqvgdi",
"routeId": "cmisc0dd302wna8ddusszv9f1",
"moleculeId": "uy142cgn1zwmuwe8pmuqyfmj",
"parentId": "cmisc0dd302wra8dda296f1m9",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "uy142cgn1zwmuwe8pmuqyfmj",
"inchikey": "ISXSCDLOGDJUNJ-UHFFFAOYSA-N",
"smiles": "C=CC(=O)OC(C)(C)C"
},
"children": []
},
{
"id": "cmisc0dd402wta8dduxreh028",
"routeId": "cmisc0dd302wna8ddusszv9f1",
"moleculeId": "ynh2u5bf2jvwyn26asmcs2tl",
"parentId": "cmisc0dd302wra8dda296f1m9",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US07799828B2;0284;1014824\",\"rsmi\":\"O=[C:14]1[CH2:15][CH2:16][CH2:17][CH2:18][CH2:19][CH2:20]1.O=[C:6]([c:5]1[cH:4][cH:3][c:2]([OH:1])[cH:22][cH:21]1)[c:7]1[cH:8][cH:9][c:10]([Br:11])[cH:12][cH:13]1>C1CCOC1.Cl[Ti](Cl)(Cl)Cl.[Zn]>[OH:1][c:2]1[cH:3][cH:4][c:5]([C:6]([c:7]2[cH:8][cH:9][c:10]([Br:11])[cH:12][cH:13]2)=[C:14]2[CH2:15][CH2:16][CH2:17][CH2:18][CH2:19][CH2:20]2)[cH:21][cH:22]1\"}",
"molecule": {
"id": "ynh2u5bf2jvwyn26asmcs2tl",
"inchikey": "BOVKWNXSOADTJJ-UHFFFAOYSA-N",
"smiles": "Oc1ccc(C(=C2CCCCCC2)c2ccc(Br)cc2)cc1"
},
"children": [
{
"id": "cmisc0dd402wua8dd5yspd1u0",
"routeId": "cmisc0dd302wna8ddusszv9f1",
"moleculeId": "or8g4aikijgzivmtl7qp9ozi",
"parentId": "cmisc0dd402wta8dduxreh028",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "or8g4aikijgzivmtl7qp9ozi",
"inchikey": "GCSYLFJQFPSOBR-UHFFFAOYSA-N",
"smiles": "O=C(c1ccc(O)cc1)c1ccc(Br)cc1"
},
"children": []
},
{
"id": "cmisc0dd402wva8ddste59cjz",
"routeId": "cmisc0dd302wna8ddusszv9f1",
"moleculeId": "bnl3ic98o4oldd4zrpkm0fr5",
"parentId": "cmisc0dd402wta8dduxreh028",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "bnl3ic98o4oldd4zrpkm0fr5",
"inchikey": "CGZZMOTZOONQIA-UHFFFAOYSA-N",
"smiles": "O=C1CCCCCC1"
},
"children": []
}
]
}
]
}
]
}
]
}
}