Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(=O)Nc1ccc(OCC(O)CNC(C)(C)C)c(C2=NNC(=O)CC2)c1
InChiKey
VRURQOFXQLLBNT-UHFFFAOYSA-N
Route Signature
4ef9bbe04f4d473444fcd67ebcf7f26f9c7f674d1aa95f622d554049a16c71fa
Synthesis route with 6 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0ar4038z7qdd8zjxxf7u",
"signature": "4ef9bbe04f4d473444fcd67ebcf7f26f9c7f674d1aa95f622d554049a16c71fa",
"length": 6,
"isConvergent": false
},
"target": {
"id": "cmisc0ar4038y7qddgf3z6vju",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-00183",
"moleculeId": "jd671gnvn5n36p6pj1032iar",
"routeLength": 6,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "jd671gnvn5n36p6pj1032iar",
"inchikey": "VRURQOFXQLLBNT-UHFFFAOYSA-N",
"smiles": "CC(=O)Nc1ccc(OCC(O)CNC(C)(C)C)c(C2=NNC(=O)CC2)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0ar503907qddul8gh7c6",
"routeId": "cmisc0ar4038z7qdd8zjxxf7u",
"moleculeId": "jd671gnvn5n36p6pj1032iar",
"parentId": null,
"reactionStepId": "d56ecgte2ei6f35i4f0ao0i1",
"isLeaf": false,
"molecule": {
"id": "jd671gnvn5n36p6pj1032iar",
"inchikey": "VRURQOFXQLLBNT-UHFFFAOYSA-N",
"smiles": "CC(=O)Nc1ccc(OCC(O)CNC(C)(C)C)c(C2=NNC(=O)CC2)c1"
},
"reactionStep": {
"id": "d56ecgte2ei6f35i4f0ao0i1",
"reactionHash": "ad5a794a2b7e7aac0a94d2ad2e7f2c7a8544e8859f593651b759e6cb47f3b8d2",
"template": null,
"metadata": "{\"ID\":\"US04111936;;45713\",\"rsmi\":\"CO[C:11](=[O:12])[CH2:13][CH2:14][C:8](=O)[c:7]1[cH:6][c:5]([NH:4][C:2]([CH3:1])=[O:3])[cH:27][cH:26][c:15]1[O:16][CH2:17][CH:18]([OH:19])[CH2:20][NH:21][C:22]([CH3:23])([CH3:24])[CH3:25].[NH2:9][NH2:10]>CC(=O)O.O>[CH3:1][C:2](=[O:3])[NH:4][c:5]1[cH:6][c:7]([C:8]2=[N:9][NH:10][C:11](=[O:12])[CH2:13][CH2:14]2)[c:15]([O:16][CH2:17][CH:18]([OH:19])[CH2:20][NH:21][C:22]([CH3:23])([CH3:24])[CH3:25])[cH:26][cH:27]1\"}"
},
"children": [
{
"id": "cmisc0ar503917qdd8sxwjicv",
"routeId": "cmisc0ar4038z7qdd8zjxxf7u",
"moleculeId": "aasp9s3ky9g7od4ux42nwziv",
"parentId": "cmisc0ar503907qddul8gh7c6",
"reactionStepId": "occ5sbulqu3qgylaq6pz0m73",
"isLeaf": false,
"molecule": {
"id": "aasp9s3ky9g7od4ux42nwziv",
"inchikey": "UCYWFUHZIODOJF-UHFFFAOYSA-N",
"smiles": "COC(=O)CCC(=O)c1cc(NC(C)=O)ccc1OCC(O)CNC(C)(C)C"
},
"reactionStep": {
"id": "occ5sbulqu3qgylaq6pz0m73",
"reactionHash": "88e07945197cd671ac503607d1fcc58db4ca1fdf2cc213403ba78e39c55c19b9",
"template": null,
"metadata": "{\"ID\":\"US04111936;;45712\",\"rsmi\":\"[CH3:1][O:2][C:3](=[O:4])[CH2:5][CH2:6][C:7](=[O:8])[c:9]1[c:10]([O:11][CH2:12][CH:13]2[O:14][CH2:15]2)[cH:21][cH:22][c:23]([NH:24][C:25]([CH3:26])=[O:27])[cH:28]1.[NH2:16][C:17]([CH3:18])([CH3:19])[CH3:20]>CO>[CH3:1][O:2][C:3](=[O:4])[CH2:5][CH2:6][C:7](=[O:8])[c:9]1[c:10]([O:11][CH2:12][CH:13]([OH:14])[CH2:15][NH:16][C:17]([CH3:18])([CH3:19])[CH3:20])[cH:21][cH:22][c:23]([NH:24][C:25]([CH3:26])=[O:27])[cH:28]1\"}"
},
"children": [
{
"id": "cmisc0ar503937qddbpvqw13e",
"routeId": "cmisc0ar4038z7qdd8zjxxf7u",
"moleculeId": "sozqktkx4x09inbzl5iuw8tk",
"parentId": "cmisc0ar503917qdd8sxwjicv",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "sozqktkx4x09inbzl5iuw8tk",
"inchikey": "YBRBMKDOPFTVDT-UHFFFAOYSA-N",
"smiles": "CC(C)(C)N"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc0ar503947qddsf5ad31p",
"routeId": "cmisc0ar4038z7qdd8zjxxf7u",
"moleculeId": "ww2rq8r52xzs6l5qvascwijb",
"parentId": "cmisc0ar503917qdd8sxwjicv",
"reactionStepId": "q0olgdw766lsaluj33kpcmrx",
"isLeaf": false,
"molecule": {
"id": "ww2rq8r52xzs6l5qvascwijb",
"inchikey": "UFRYJOHGQNNZTH-UHFFFAOYSA-N",
"smiles": "COC(=O)CCC(=O)c1cc(NC(C)=O)ccc1OCC1CO1"
},
"reactionStep": {
"id": "q0olgdw766lsaluj33kpcmrx",
"reactionHash": "799f1ac053b3fd346e0e93d387a14df81c3d0bc5cb025636384c256fdd5dd0f4",
"template": null,
"metadata": "{\"ID\":\"US04111936;;45711\",\"rsmi\":\"Br[CH2:12][CH:13]1[CH2:14][O:15]1.[CH3:1][O:2][C:3](=[O:4])[CH2:5][CH2:6][C:7](=[O:8])[c:9]1[c:10]([OH:11])[cH:16][cH:17][c:18]([NH:19][C:20]([CH3:21])=[O:22])[cH:23]1>CCC(C)=O>[CH3:1][O:2][C:3](=[O:4])[CH2:5][CH2:6][C:7](=[O:8])[c:9]1[c:10]([O:11][CH2:12][CH:13]2[CH2:14][O:15]2)[cH:16][cH:17][c:18]([NH:19][C:20]([CH3:21])=[O:22])[cH:23]1\"}"
},
"children": [
{
"id": "cmisc0ar503957qddxopn2936",
"routeId": "cmisc0ar4038z7qdd8zjxxf7u",
"moleculeId": "ips74tcrx01y3rndr3wjpu41",
"parentId": "cmisc0ar503947qddsf5ad31p",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "ips74tcrx01y3rndr3wjpu41",
"inchikey": "GKIPXFAANLTWBM-UHFFFAOYSA-N",
"smiles": "BrCC1CO1"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc0ar503967qddh00ppjej",
"routeId": "cmisc0ar4038z7qdd8zjxxf7u",
"moleculeId": "zp27u4zrnm5s5n3etafbylvq",
"parentId": "cmisc0ar503947qddsf5ad31p",
"reactionStepId": "vwtc0z8wh0u80tn1fq0zzr26",
"isLeaf": false,
"molecule": {
"id": "zp27u4zrnm5s5n3etafbylvq",
"inchikey": "LVHWYFLZVALMGD-UHFFFAOYSA-N",
"smiles": "COC(=O)CCC(=O)c1cc(NC(C)=O)ccc1O"
},
"reactionStep": {
"id": "vwtc0z8wh0u80tn1fq0zzr26",
"reactionHash": "b09d89bc836ffc612d3c85f9ae0fd271c1d03b9e98920f125ff229a0235969d1",
"template": null,
"metadata": "{\"ID\":\"US04111936;;45710\",\"rsmi\":\"O[CH3:1].[OH:2][C:3](=[O:4])[CH2:5][CH2:6][C:7](=[O:8])[c:9]1[c:10]([OH:11])[cH:12][cH:13][c:14]([NH:15][C:16]([CH3:17])=[O:18])[cH:19]1>Cl>[CH3:1][O:2][C:3](=[O:4])[CH2:5][CH2:6][C:7](=[O:8])[c:9]1[c:10]([OH:11])[cH:12][cH:13][c:14]([NH:15][C:16]([CH3:17])=[O:18])[cH:19]1\"}"
},
"children": [
{
"id": "cmisc0ar603977qdd7l2lloa4",
"routeId": "cmisc0ar4038z7qdd8zjxxf7u",
"moleculeId": "o2xxdst4lolwhls7m6vq2n8u",
"parentId": "cmisc0ar503967qddh00ppjej",
"reactionStepId": "csg9pqegax7bzm2md7ppvaxo",
"isLeaf": false,
"molecule": {
"id": "o2xxdst4lolwhls7m6vq2n8u",
"inchikey": "PFGWKMQUMPPXDZ-UHFFFAOYSA-N",
"smiles": "CC(=O)Nc1ccc(O)c(C(=O)CCC(=O)O)c1"
},
"reactionStep": {
"id": "csg9pqegax7bzm2md7ppvaxo",
"reactionHash": "ada48e7f40aa1af3363a8d2301675665252a223f9bdced35ebf243a9f917cb5e",
"template": null,
"metadata": "{\"ID\":\"US04111936;;45709\",\"rsmi\":\"CC(=O)O[C:2]([CH3:1])=[O:3].[NH2:4][c:5]1[cH:6][c:7]([C:8](=[O:9])[CH2:10][CH2:11][C:12](=[O:13])[OH:14])[c:15]([OH:16])[cH:17][cH:18]1>[Na+].O>[CH3:1][C:2](=[O:3])[NH:4][c:5]1[cH:6][c:7]([C:8](=[O:9])[CH2:10][CH2:11][C:12](=[O:13])[OH:14])[c:15]([OH:16])[cH:17][cH:18]1\"}"
},
"children": [
{
"id": "cmisc0ar603997qddeztt4u75",
"routeId": "cmisc0ar4038z7qdd8zjxxf7u",
"moleculeId": "m90p2lk96ygqofdrus740mq1",
"parentId": "cmisc0ar603977qdd7l2lloa4",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
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"inchikey": "WFDIJRYMOXRFFG-UHFFFAOYSA-N",
"smiles": "CC(=O)OC(C)=O"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc0ar6039a7qdd9mi756cl",
"routeId": "cmisc0ar4038z7qdd8zjxxf7u",
"moleculeId": "k65qg2gdj2p5332fiayxqjlx",
"parentId": "cmisc0ar603977qdd7l2lloa4",
"reactionStepId": "g3r595e3pdeobuya0ei49cnv",
"isLeaf": false,
"molecule": {
"id": "k65qg2gdj2p5332fiayxqjlx",
"inchikey": "RYZPSWSXZLSRHS-UHFFFAOYSA-N",
"smiles": "Nc1ccc(O)c(C(=O)CCC(=O)O)c1"
},
"reactionStep": {
"id": "g3r595e3pdeobuya0ei49cnv",
"reactionHash": "ad6e4c91853ea6373fc18a5b05b3e29fd06d963d932c4d29a240f4f4c4438be7",
"template": null,
"metadata": "{\"ID\":\"US04111936;;45708\",\"rsmi\":\"O=[N+:1]([O-])[c:2]1[cH:3][c:4]([C:5](=[O:6])[CH2:7][CH2:8][C:9](=[O:10])[OH:11])[c:12]([OH:13])[cH:14][cH:15]1>O.N.O>[NH2:1][c:2]1[cH:3][c:4]([C:5](=[O:6])[CH2:7][CH2:8][C:9](=[O:10])[OH:11])[c:12]([OH:13])[cH:14][cH:15]1\"}"
},
"children": [
{
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"routeId": "cmisc0ar4038z7qdd8zjxxf7u",
"moleculeId": "frc2chgpwrfn445rpvc3tv9v",
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"isLeaf": true,
"molecule": {
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"inchikey": "KFVDVTYLBHWHHJ-UHFFFAOYSA-N",
"smiles": "O=C(O)CCC(=O)c1cc([N+](=O)[O-])ccc1O"
},
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"children": []
}
]
}
]
},
{
"id": "cmisc0ar603987qdd8huejhtj",
"routeId": "cmisc0ar4038z7qdd8zjxxf7u",
"moleculeId": "y790ioi31weqeg9ahm6kojx2",
"parentId": "cmisc0ar503967qddh00ppjej",
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"isLeaf": true,
"molecule": {
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"inchikey": "OKKJLVBELUTLKV-UHFFFAOYSA-N",
"smiles": "CO"
},
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}
]
}
]
}
]
},
{
"id": "cmisc0ar503927qddvqll9kcs",
"routeId": "cmisc0ar4038z7qdd8zjxxf7u",
"moleculeId": "l80gvzmyjlvitqhtjl91wsm1",
"parentId": "cmisc0ar503907qddul8gh7c6",
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"isLeaf": true,
"molecule": {
"id": "l80gvzmyjlvitqhtjl91wsm1",
"inchikey": "OAKJQQAXSVQMHS-UHFFFAOYSA-N",
"smiles": "NN"
},
"reactionStep": null,
"children": []
}
]
}
}