Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=C(Cl)CCOCCOCCOCCN1C(=O)c2ccccc2C1=O
InChiKey
QIQNEGAIHWOMFH-UHFFFAOYSA-N
Route Signature
ace877c76e2c4873805fc33596f8afa2288f1f2b738b08171adc0a0db0877e8e
Synthesis route with 5 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0092029019dd6481ofg5",
"signature": "ace877c76e2c4873805fc33596f8afa2288f1f2b738b08171adc0a0db0877e8e",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisc0d1l01d0a8ddsu06hita",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-01407",
"moleculeId": "lfg6bbsqjaqbfmins5h6o4ho",
"routeLength": 5,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "lfg6bbsqjaqbfmins5h6o4ho",
"inchikey": "QIQNEGAIHWOMFH-UHFFFAOYSA-N",
"smiles": "O=C(Cl)CCOCCOCCOCCN1C(=O)c2ccccc2C1=O"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 3
},
"rootNode": {
"id": "cmisc0092029119ddesvoxexv",
"routeId": "cmisc0092029019dd6481ofg5",
"moleculeId": "lfg6bbsqjaqbfmins5h6o4ho",
"parentId": null,
"reactionStepId": "fhz58ynbhiu38i1dtscngpub",
"isLeaf": false,
"molecule": {
"id": "lfg6bbsqjaqbfmins5h6o4ho",
"inchikey": "QIQNEGAIHWOMFH-UHFFFAOYSA-N",
"smiles": "O=C(Cl)CCOCCOCCOCCN1C(=O)c2ccccc2C1=O"
},
"reactionStep": {
"id": "fhz58ynbhiu38i1dtscngpub",
"reactionHash": "ba75abe8c20a8f44eb2ebac8a931cab282e17de99a8d757017fdcb3608e5d251",
"template": null,
"metadata": "{\"ID\":\"US20150190389A1;0701;1718311\",\"rsmi\":\"O=C(Cl)C(=O)[Cl:3].O[C:2](=[O:1])[CH2:4][CH2:5][O:6][CH2:7][CH2:8][O:9][CH2:10][CH2:11][O:12][CH2:13][CH2:14][N:15]1[C:16](=[O:17])[c:18]2[cH:19][cH:20][cH:21][cH:22][c:23]2[C:24]1=[O:25]>CN(C)C=O.ClCCl>[O:1]=[C:2]([Cl:3])[CH2:4][CH2:5][O:6][CH2:7][CH2:8][O:9][CH2:10][CH2:11][O:12][CH2:13][CH2:14][N:15]1[C:16](=[O:17])[c:18]2[cH:19][cH:20][cH:21][cH:22][c:23]2[C:24]1=[O:25]\"}"
},
"children": [
{
"id": "cmisc0093029219ddr5dynwmj",
"routeId": "cmisc0092029019dd6481ofg5",
"moleculeId": "fw0t29y7yy7syjrkr0i131fb",
"parentId": "cmisc0092029119ddesvoxexv",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "fw0t29y7yy7syjrkr0i131fb",
"inchikey": "CTSLXHKWHWQRSH-UHFFFAOYSA-N",
"smiles": "O=C(Cl)C(=O)Cl"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc0093029319dd6ey9b0z6",
"routeId": "cmisc0092029019dd6481ofg5",
"moleculeId": "izv2thp5io8g1bxsu0z8696j",
"parentId": "cmisc0092029119ddesvoxexv",
"reactionStepId": "zrddcrd8pmw6cw3akhcag4g9",
"isLeaf": false,
"molecule": {
"id": "izv2thp5io8g1bxsu0z8696j",
"inchikey": "XMSDRSYXLUAWFR-UHFFFAOYSA-N",
"smiles": "O=C(O)CCOCCOCCOCCN1C(=O)c2ccccc2C1=O"
},
"reactionStep": {
"id": "zrddcrd8pmw6cw3akhcag4g9",
"reactionHash": "dc7740e025233336b0ce6b55578fa484d181f981ca2ac9e151631c29787a407e",
"template": null,
"metadata": "{\"ID\":\"US20150190389A1;0700;1718310\",\"rsmi\":\"CC(C)(C)[O:3][C:2](=[O:1])[CH2:4][CH2:5][O:6][CH2:7][CH2:8][O:9][CH2:10][CH2:11][O:12][CH2:13][CH2:14][N:15]1[C:16](=[O:17])[c:18]2[cH:19][cH:20][cH:21][cH:22][c:23]2[C:24]1=[O:25]>O=C(O)C(F)(F)F>[O:1]=[C:2]([OH:3])[CH2:4][CH2:5][O:6][CH2:7][CH2:8][O:9][CH2:10][CH2:11][O:12][CH2:13][CH2:14][N:15]1[C:16](=[O:17])[c:18]2[cH:19][cH:20][cH:21][cH:22][c:23]2[C:24]1=[O:25]\"}"
},
"children": [
{
"id": "cmisc0093029419ddufjvwdrz",
"routeId": "cmisc0092029019dd6481ofg5",
"moleculeId": "vqvkpyry0ii50w5c9qnq7rpx",
"parentId": "cmisc0093029319dd6ey9b0z6",
"reactionStepId": "bwg5o1un4hzocckjlhl9zc71",
"isLeaf": false,
"molecule": {
"id": "vqvkpyry0ii50w5c9qnq7rpx",
"inchikey": "FLOUBLHRSDODDD-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)CCOCCOCCOCCN1C(=O)c2ccccc2C1=O"
},
"reactionStep": {
"id": "bwg5o1un4hzocckjlhl9zc71",
"reactionHash": "ef471b04a0ba8ab0e62f55ad2588cb45091138aef9768ea130253ddc1f00eee2",
"template": null,
"metadata": "{\"ID\":\"US20150190389A1;0699;1718309\",\"rsmi\":\"Cc1ccc(S(=O)(=O)O[CH2:18][CH2:17][O:16][CH2:15][CH2:14][O:13][CH2:12][CH2:11][O:10][CH2:9][CH2:8][C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])cc1.[NH:19]1[C:20](=[O:21])[c:22]2[cH:23][cH:24][cH:25][cH:26][c:27]2[C:28]1=[O:29]>CN(C)C=O.O.[K]>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[CH2:8][CH2:9][O:10][CH2:11][CH2:12][O:13][CH2:14][CH2:15][O:16][CH2:17][CH2:18][N:19]1[C:20](=[O:21])[c:22]2[cH:23][cH:24][cH:25][cH:26][c:27]2[C:28]1=[O:29]\"}"
},
"children": [
{
"id": "cmisc0093029519dd0awo401t",
"routeId": "cmisc0092029019dd6481ofg5",
"moleculeId": "rfuerswuu4xugtf84o3zm28m",
"parentId": "cmisc0093029419ddufjvwdrz",
"reactionStepId": "wsck8wfn3dauqfhhdq44h50h",
"isLeaf": false,
"molecule": {
"id": "rfuerswuu4xugtf84o3zm28m",
"inchikey": "AAQWIVKRAHBPDM-UHFFFAOYSA-N",
"smiles": "Cc1ccc(S(=O)(=O)OCCOCCOCCOCCC(=O)OC(C)(C)C)cc1"
},
"reactionStep": {
"id": "wsck8wfn3dauqfhhdq44h50h",
"reactionHash": "ea1d5c23ea29120a15c8da24f7a3385d09723a11e2b0099b3027e802d3c1a4d9",
"template": null,
"metadata": "{\"ID\":\"US20150190389A1;0698;1718308\",\"rsmi\":\"Cl[S:6]([c:5]1[cH:4][cH:3][c:2]([CH3:1])[cH:29][cH:28]1)(=[O:7])=[O:8].[OH:9][CH2:10][CH2:11][O:12][CH2:13][CH2:14][O:15][CH2:16][CH2:17][O:18][CH2:19][CH2:20][C:21](=[O:22])[O:23][C:24]([CH3:25])([CH3:26])[CH3:27]>c1ccncc1>[CH3:1][c:2]1[cH:3][cH:4][c:5]([S:6](=[O:7])(=[O:8])[O:9][CH2:10][CH2:11][O:12][CH2:13][CH2:14][O:15][CH2:16][CH2:17][O:18][CH2:19][CH2:20][C:21](=[O:22])[O:23][C:24]([CH3:25])([CH3:26])[CH3:27])[cH:28][cH:29]1\"}"
},
"children": [
{
"id": "cmisc0093029719ddpauyjiez",
"routeId": "cmisc0092029019dd6481ofg5",
"moleculeId": "jie5i6lek79zb1oew9ivk5f7",
"parentId": "cmisc0093029519dd0awo401t",
"reactionStepId": "qwjjxl7nvqwmxorpill0snne",
"isLeaf": false,
"molecule": {
"id": "jie5i6lek79zb1oew9ivk5f7",
"inchikey": "KSXVEOLRERRELV-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)CCOCCOCCOCCO"
},
"reactionStep": {
"id": "qwjjxl7nvqwmxorpill0snne",
"reactionHash": "7409e70b5b5558a7802506e62d8840cf60c3c6b1d6d2f5a5f06194d9e8e6a8f8",
"template": null,
"metadata": "{\"ID\":\"US20150190389A1;0697;1718307\",\"rsmi\":\"[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[CH:8]=[CH2:9].[OH:10][CH2:11][CH2:12][O:13][CH2:14][CH2:15][O:16][CH2:17][CH2:18][OH:19]>C1CCOC1.Cl.[Na].[Na]>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[CH2:8][CH2:9][O:10][CH2:11][CH2:12][O:13][CH2:14][CH2:15][O:16][CH2:17][CH2:18][OH:19]\"}"
},
"children": [
{
"id": "cmisc0093029919ddhv5dzd5d",
"routeId": "cmisc0092029019dd6481ofg5",
"moleculeId": "uy142cgn1zwmuwe8pmuqyfmj",
"parentId": "cmisc0093029719ddpauyjiez",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "uy142cgn1zwmuwe8pmuqyfmj",
"inchikey": "ISXSCDLOGDJUNJ-UHFFFAOYSA-N",
"smiles": "C=CC(=O)OC(C)(C)C"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc0094029a19ddks2epvk2",
"routeId": "cmisc0092029019dd6481ofg5",
"moleculeId": "o0mtc10nhm672r6ci3t577xz",
"parentId": "cmisc0093029719ddpauyjiez",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "o0mtc10nhm672r6ci3t577xz",
"inchikey": "ZIBGPFATKBEMQZ-UHFFFAOYSA-N",
"smiles": "OCCOCCOCCO"
},
"reactionStep": null,
"children": []
}
]
},
{
"id": "cmisc0093029819dd5wgnxf3d",
"routeId": "cmisc0092029019dd6481ofg5",
"moleculeId": "s7gwgfkxy5fx0fhiv5o2l85y",
"parentId": "cmisc0093029519dd0awo401t",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "s7gwgfkxy5fx0fhiv5o2l85y",
"inchikey": "YYROPELSRYBVMQ-UHFFFAOYSA-N",
"smiles": "Cc1ccc(S(=O)(=O)Cl)cc1"
},
"reactionStep": null,
"children": []
}
]
},
{
"id": "cmisc0093029619ddrvwkl40c",
"routeId": "cmisc0092029019dd6481ofg5",
"moleculeId": "ot0t5qfibenpb11gezh6uma6",
"parentId": "cmisc0093029419ddufjvwdrz",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
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"inchikey": "XKJCHHZQLQNZHY-UHFFFAOYSA-N",
"smiles": "O=C1N=C(O)c2ccccc21"
},
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
}