Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
C#CCC(NC(=O)NCCCl)c1ccccc1
InChiKey
VAHOJENMEJCROM-UHFFFAOYSA-N
Route Signature
074f0208bfca3c2c1e8c38f262ac7172ffb112f98ab141a10840ae4d5d26d0ce
Synthesis route with 5 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc00fz030z19dd783p0amu",
"signature": "074f0208bfca3c2c1e8c38f262ac7172ffb112f98ab141a10840ae4d5d26d0ce",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisc0d6501y2a8ddu71w1fry",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-01616",
"moleculeId": "i4bl619gtmy4dyjadfxmygbe",
"routeLength": 5,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "i4bl619gtmy4dyjadfxmygbe",
"inchikey": "VAHOJENMEJCROM-UHFFFAOYSA-N",
"smiles": "C#CCC(NC(=O)NCCCl)c1ccccc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 4
},
"rootNode": {
"id": "cmisc00g0031019ddn4sftan3",
"routeId": "cmisc00fz030z19dd783p0amu",
"moleculeId": "i4bl619gtmy4dyjadfxmygbe",
"parentId": null,
"reactionStepId": "ambg4ugk5ad4s4x6jq5nva3p",
"isLeaf": false,
"molecule": {
"id": "i4bl619gtmy4dyjadfxmygbe",
"inchikey": "VAHOJENMEJCROM-UHFFFAOYSA-N",
"smiles": "C#CCC(NC(=O)NCCCl)c1ccccc1"
},
"reactionStep": {
"id": "ambg4ugk5ad4s4x6jq5nva3p",
"reactionHash": "7d92c05ef82d78427b41c4ecfa9742f0dd85e674caee811b0e1095efaadd16b7",
"template": null,
"metadata": "{\"ID\":\"US20090275627A1;0065;788160\",\"rsmi\":\"[C:6](=[O:7])=[N:8][CH2:9][CH2:10][Cl:11].[CH:1]#[C:2][CH2:3][CH:4]([NH2:5])[c:12]1[cH:13][cH:14][cH:15][cH:16][cH:17]1>CCN(CC)CC.ClCCl>[CH:1]#[C:2][CH2:3][CH:4]([NH:5][C:6](=[O:7])[NH:8][CH2:9][CH2:10][Cl:11])[c:12]1[cH:13][cH:14][cH:15][cH:16][cH:17]1\"}"
},
"children": [
{
"id": "cmisc00g0031119dd1ykfqyl9",
"routeId": "cmisc00fz030z19dd783p0amu",
"moleculeId": "a3f2zwhpyaxknyc1sh29diln",
"parentId": "cmisc00g0031019ddn4sftan3",
"reactionStepId": "hk5c68ky9juslojth3akkoe3",
"isLeaf": false,
"molecule": {
"id": "a3f2zwhpyaxknyc1sh29diln",
"inchikey": "ZWEQNVMYOUDKQT-UHFFFAOYSA-N",
"smiles": "C#CCC(N)c1ccccc1"
},
"reactionStep": {
"id": "hk5c68ky9juslojth3akkoe3",
"reactionHash": "4396b6af52f66af3062203cca2d3593b25e2225e47a7579c35acdfcbda9b0572",
"template": null,
"metadata": "{\"ID\":\"US20090275627A1;0064;788159\",\"rsmi\":\"CC(C)(C)OC(=O)[NH:5][CH:4]([CH2:3][C:2]#[CH:1])[c:6]1[cH:7][cH:8][cH:9][cH:10][cH:11]1>ClCCl.O=C(O)C(F)(F)F>[CH:1]#[C:2][CH2:3][CH:4]([NH2:5])[c:6]1[cH:7][cH:8][cH:9][cH:10][cH:11]1\"}"
},
"children": [
{
"id": "cmisc00g0031319dd70d8rwkj",
"routeId": "cmisc00fz030z19dd783p0amu",
"moleculeId": "xaswq56ynv9l02399ioqyaa7",
"parentId": "cmisc00g0031119dd1ykfqyl9",
"reactionStepId": "rf5njlj911m1cxqopxfwigif",
"isLeaf": false,
"molecule": {
"id": "xaswq56ynv9l02399ioqyaa7",
"inchikey": "MBOWKSVUFVQGPQ-UHFFFAOYSA-N",
"smiles": "C#CCC(NC(=O)OC(C)(C)C)c1ccccc1"
},
"reactionStep": {
"id": "rf5njlj911m1cxqopxfwigif",
"reactionHash": "6f6d963b3855756aa3cb2aa2107f3b541c8fe5a3cea6d8b85a1fdc2fc7048e56",
"template": null,
"metadata": "{\"ID\":\"US20090275627A1;0063;788158\",\"rsmi\":\"O=[CH:2][CH2:3][CH:4]([NH:5][C:6](=[O:7])[O:8][C:9]([CH3:10])([CH3:11])[CH3:12])[c:13]1[cH:14][cH:15][cH:16][cH:17][cH:18]1.O[CH3:1]>COP(=O)(OC)C(=[N+]=[N-])C(C)=O.O=C(O)O.[K+].[K+]>[CH:1]#[C:2][CH2:3][CH:4]([NH:5][C:6](=[O:7])[O:8][C:9]([CH3:10])([CH3:11])[CH3:12])[c:13]1[cH:14][cH:15][cH:16][cH:17][cH:18]1\"}"
},
"children": [
{
"id": "cmisc00g0031419dd8suxie9v",
"routeId": "cmisc00fz030z19dd783p0amu",
"moleculeId": "x74vwu8r96x8jf36s9mtzh13",
"parentId": "cmisc00g0031319dd70d8rwkj",
"reactionStepId": "idj207a3ei8v13y7lryepafm",
"isLeaf": false,
"molecule": {
"id": "x74vwu8r96x8jf36s9mtzh13",
"inchikey": "ZGPCDZZHEWGTEU-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)NC(CC=O)c1ccccc1"
},
"reactionStep": {
"id": "idj207a3ei8v13y7lryepafm",
"reactionHash": "89f5c98dbb2f9aa87d0446d58379b465a6489dde36c15ec451ae7ea383cf7771",
"template": null,
"metadata": "{\"ID\":\"US20090275627A1;0061;788156\",\"rsmi\":\"[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][CH:9]([CH2:10][CH2:11][OH:12])[c:13]1[cH:14][cH:15][cH:16][cH:17][cH:18]1>CCN(CC)CC.CS(C)=O>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][CH:9]([CH2:10][CH:11]=[O:12])[c:13]1[cH:14][cH:15][cH:16][cH:17][cH:18]1\"}"
},
"children": [
{
"id": "cmisc00g0031619dds1whdjhp",
"routeId": "cmisc00fz030z19dd783p0amu",
"moleculeId": "j1mej12x4fsq34th5bcoav73",
"parentId": "cmisc00g0031419dd8suxie9v",
"reactionStepId": "gc4aw3rjzqnuv4phhxvq39nk",
"isLeaf": false,
"molecule": {
"id": "j1mej12x4fsq34th5bcoav73",
"inchikey": "SMEMODSNLZWKBF-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)NC(CCO)c1ccccc1"
},
"reactionStep": {
"id": "gc4aw3rjzqnuv4phhxvq39nk",
"reactionHash": "26d048460f0b5bde84bab2a4b774ae52f9307f6a45af490f3730eca1c124d902",
"template": null,
"metadata": "{\"ID\":\"US20090275627A1;0060;788155\",\"rsmi\":\"O=[C:11]([CH2:10][CH:9]([NH:8][C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[c:13]1[cH:14][cH:15][cH:16][cH:17][cH:18]1)[OH:12]>C1CCOC1.CCN(CC)CC.COC(=O)Cl.Cl.B.[Na+]>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][CH:9]([CH2:10][CH2:11][OH:12])[c:13]1[cH:14][cH:15][cH:16][cH:17][cH:18]1\"}"
},
"children": [
{
"id": "cmisc00g0031719ddnl8memgy",
"routeId": "cmisc00fz030z19dd783p0amu",
"moleculeId": "f3h8zcgsd5enuhjgpleq11g7",
"parentId": "cmisc00g0031619dds1whdjhp",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "f3h8zcgsd5enuhjgpleq11g7",
"inchikey": "JTNQFJPZRTURSI-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)NC(CC(=O)O)c1ccccc1"
},
"reactionStep": null,
"children": []
}
]
}
]
},
{
"id": "cmisc00g0031519ddfmh9r0ik",
"routeId": "cmisc00fz030z19dd783p0amu",
"moleculeId": "y790ioi31weqeg9ahm6kojx2",
"parentId": "cmisc00g0031319dd70d8rwkj",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "y790ioi31weqeg9ahm6kojx2",
"inchikey": "OKKJLVBELUTLKV-UHFFFAOYSA-N",
"smiles": "CO"
},
"reactionStep": null,
"children": []
}
]
}
]
},
{
"id": "cmisc00g0031219dd4gkspkgx",
"routeId": "cmisc00fz030z19dd783p0amu",
"moleculeId": "xds4yowjbcsgyirzw04e580l",
"parentId": "cmisc00g0031019ddn4sftan3",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "xds4yowjbcsgyirzw04e580l",
"inchikey": "BCMYXYHEMGPZJN-UHFFFAOYSA-N",
"smiles": "O=C=NCCCl"
},
"reactionStep": null,
"children": []
}
]
}
}