Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1ccc(S(=O)(=O)c2c(Cl)cc(Nc3n[nH]c(N)n3)cc2Cl)cc1
InChiKey
GQZPIAVYLPLELS-UHFFFAOYSA-N
Route Signature
8d13636afc6669fb676b981918251f8dfbe67f5879163032377a97600ddd7f92
Synthesis route with 6 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc00nb03uw19ddmsfacd9h",
"signature": "8d13636afc6669fb676b981918251f8dfbe67f5879163032377a97600ddd7f92",
"length": 6,
"isConvergent": false
},
"target": {
"id": "cmisc0dbh02oda8ddzur6qpqe",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-01177",
"moleculeId": "l1rstub67kb82skli8a98pkk",
"routeLength": 6,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "l1rstub67kb82skli8a98pkk",
"inchikey": "GQZPIAVYLPLELS-UHFFFAOYSA-N",
"smiles": "COc1ccc(S(=O)(=O)c2c(Cl)cc(Nc3n[nH]c(N)n3)cc2Cl)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc00nc03ux19ddzv2o1ibs",
"routeId": "cmisc00nb03uw19ddmsfacd9h",
"moleculeId": "l1rstub67kb82skli8a98pkk",
"parentId": null,
"reactionStepId": "vf0wnzusjii6qc6t3m7zdxwb",
"isLeaf": false,
"molecule": {
"id": "l1rstub67kb82skli8a98pkk",
"inchikey": "GQZPIAVYLPLELS-UHFFFAOYSA-N",
"smiles": "COc1ccc(S(=O)(=O)c2c(Cl)cc(Nc3n[nH]c(N)n3)cc2Cl)cc1"
},
"reactionStep": {
"id": "vf0wnzusjii6qc6t3m7zdxwb",
"reactionHash": "d65f5c0ecd061c970a4d1203f3aa74ac4cd874fded8904f643ebf39c681894e9",
"template": null,
"metadata": "{\"ID\":\"US20140242028A1;0286;1569268\",\"rsmi\":\"[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([S:7][c:10]2[c:11]([Cl:12])[cH:13][c:14]([NH:15][c:16]3[n:17][nH:18][c:19]([NH2:20])[n:21]3)[cH:22][c:23]2[Cl:24])[cH:25][cH:26]1.OS(O[OH:9])=[O:8]>CO.CO.ClCCl.[K+].N.O>[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([S:7](=[O:8])(=[O:9])[c:10]2[c:11]([Cl:12])[cH:13][c:14]([NH:15][c:16]3[n:17][nH:18][c:19]([NH2:20])[n:21]3)[cH:22][c:23]2[Cl:24])[cH:25][cH:26]1\"}"
},
"children": [
{
"id": "cmisc00nc03uy19ddojvjkzwq",
"routeId": "cmisc00nb03uw19ddmsfacd9h",
"moleculeId": "wt2par74mlcdpgyaz72dauy1",
"parentId": "cmisc00nc03ux19ddzv2o1ibs",
"reactionStepId": "kzwoyqir33540bjd3hshzku2",
"isLeaf": false,
"molecule": {
"id": "wt2par74mlcdpgyaz72dauy1",
"inchikey": "FGKOEMPAUSGKLA-UHFFFAOYSA-N",
"smiles": "COc1ccc(Sc2c(Cl)cc(Nc3n[nH]c(N)n3)cc2Cl)cc1"
},
"reactionStep": {
"id": "kzwoyqir33540bjd3hshzku2",
"reactionHash": "b65b939faff54085940871f14529625693dd3935e21be778fbe79d0695ef99f3",
"template": null,
"metadata": "{\"ID\":\"US20140242028A1;0273;1569265\",\"rsmi\":\"CS/[C:14]([NH:13][c:12]1[cH:11][c:9]([Cl:10])[c:8]([S:7][c:6]2[cH:5][cH:4][c:3]([O:2][CH3:1])[cH:24][cH:23]2)[c:21]([Cl:22])[cH:20]1)=[N:19]\\\\[C:17]#[N:18].[NH2:15][NH2:16]>CCO.CO.ClCCl.N.O>[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([S:7][c:8]2[c:9]([Cl:10])[cH:11][c:12]([NH:13][c:14]3[n:15][nH:16][c:17]([NH2:18])[n:19]3)[cH:20][c:21]2[Cl:22])[cH:23][cH:24]1\"}"
},
"children": [
{
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"routeId": "cmisc00nb03uw19ddmsfacd9h",
"moleculeId": "vojd20snv44hty4p41gb3m5x",
"parentId": "cmisc00nc03uy19ddojvjkzwq",
"reactionStepId": "paxrliztg3h4vyvoia41c0ul",
"isLeaf": false,
"molecule": {
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"inchikey": "KZMQEECZMQIIHX-UHFFFAOYSA-N",
"smiles": "COc1ccc(Sc2c(Cl)cc(N/C(=N/C#N)SC)cc2Cl)cc1"
},
"reactionStep": {
"id": "paxrliztg3h4vyvoia41c0ul",
"reactionHash": "a91e3e3bdeb20a57edc2d696dc23cf1c5675dc4f9701470f511fda5cf5179db6",
"template": null,
"metadata": "{\"ID\":\"US20140242028A1;0271;1569264\",\"rsmi\":\"I[CH3:19].[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([S:7][c:8]2[c:9]([Cl:10])[cH:11][c:12]([N:13]=[C:14]=[S:18])[cH:20][c:21]2[Cl:22])[cH:23][cH:24]1.[NH2:15][C:16]#[N:17]>CO.CO.Cc1ccccc1.[Na+]>[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([S:7][c:8]2[c:9]([Cl:10])[cH:11][c:12]([NH:13]/[C:14](=[N:15]/[C:16]#[N:17])[S:18][CH3:19])[cH:20][c:21]2[Cl:22])[cH:23][cH:24]1\"}"
},
"children": [
{
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"routeId": "cmisc00nb03uw19ddmsfacd9h",
"moleculeId": "qfctl7qc4jcrfmkz2e4estin",
"parentId": "cmisc00nc03v019ddgihfqn93",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "qfctl7qc4jcrfmkz2e4estin",
"inchikey": "INQOMBQAUSQDDS-UHFFFAOYSA-N",
"smiles": "CI"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc00nd03v319dd9sivu2b1",
"routeId": "cmisc00nb03uw19ddmsfacd9h",
"moleculeId": "iv4iw0ofmuh3c1jynolsximo",
"parentId": "cmisc00nc03v019ddgihfqn93",
"reactionStepId": "gu7e54rgh2sif6g1e221p096",
"isLeaf": false,
"molecule": {
"id": "iv4iw0ofmuh3c1jynolsximo",
"inchikey": "UOECQQKUXOPVJM-UHFFFAOYSA-N",
"smiles": "COc1ccc(Sc2c(Cl)cc(N=C=S)cc2Cl)cc1"
},
"reactionStep": {
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"reactionHash": "d38d66ec1cd1215ba9164905d2b67b234dc9aeef457bf457135dcdd0134aa3ab",
"template": null,
"metadata": "{\"ID\":\"US20140242028A1;0269;1569263\",\"rsmi\":\"[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([S:7][c:8]2[c:9]([Cl:10])[cH:11][c:12]([NH2:13])[cH:16][c:17]2[Cl:18])[cH:19][cH:20]1.c1cn([C:14](n2ccnc2)=[S:15])cn1>ClCCl>[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([S:7][c:8]2[c:9]([Cl:10])[cH:11][c:12]([N:13]=[C:14]=[S:15])[cH:16][c:17]2[Cl:18])[cH:19][cH:20]1\"}"
},
"children": [
{
"id": "cmisc00nd03v519dd7illkkvd",
"routeId": "cmisc00nb03uw19ddmsfacd9h",
"moleculeId": "g225yil2ki07xa3vg2f7dd79",
"parentId": "cmisc00nd03v319dd9sivu2b1",
"reactionStepId": "cvw3gw1wkala7ykjck1len4h",
"isLeaf": false,
"molecule": {
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"inchikey": "VHOFNFMQWBQKMB-UHFFFAOYSA-N",
"smiles": "COc1ccc(Sc2c(Cl)cc(N)cc2Cl)cc1"
},
"reactionStep": {
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"reactionHash": "f642cb199e803d98fad5af5d58d4104d41a3d96fc1cb07a6af64d8747b367118",
"template": null,
"metadata": "{\"ID\":\"US20140242028A1;0267;1569262\",\"rsmi\":\"O=[N+:13]([O-])[c:12]1[cH:11][c:9]([Cl:10])[c:8]([S:7][c:6]2[cH:5][cH:4][c:3]([O:2][CH3:1])[cH:18][cH:17]2)[c:15]([Cl:16])[cH:14]1>CO.Cl.[Fe].N>[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([S:7][c:8]2[c:9]([Cl:10])[cH:11][c:12]([NH2:13])[cH:14][c:15]2[Cl:16])[cH:17][cH:18]1\"}"
},
"children": [
{
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"routeId": "cmisc00nb03uw19ddmsfacd9h",
"moleculeId": "qu3y535f20l4h97ckcm0jr9p",
"parentId": "cmisc00nd03v519dd7illkkvd",
"reactionStepId": "o3l6qkntfkn76q1rhajebsft",
"isLeaf": false,
"molecule": {
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"inchikey": "RGPISIVSBZUNTD-UHFFFAOYSA-N",
"smiles": "COc1ccc(Sc2c(Cl)cc([N+](=O)[O-])cc2Cl)cc1"
},
"reactionStep": {
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"template": null,
"metadata": "{\"ID\":\"US20140242028A1;0265;1569261\",\"rsmi\":\"F[c:8]1[c:9]([Cl:10])[cH:11][c:12]([N+:13](=[O:14])[O-:15])[cH:16][c:17]1[Cl:18].[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([SH:7])[cH:19][cH:20]1>CN(C)C=O.O.O=C(O)O.[K+].[K+]>[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([S:7][c:8]2[c:9]([Cl:10])[cH:11][c:12]([N+:13](=[O:14])[O-:15])[cH:16][c:17]2[Cl:18])[cH:19][cH:20]1\"}"
},
"children": [
{
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"smiles": "COc1ccc(S)cc1"
},
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"children": []
},
{
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"molecule": {
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"smiles": "O=[N+]([O-])c1cc(Cl)c(F)c(Cl)c1"
},
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"children": []
}
]
}
]
},
{
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"smiles": "S=C(n1ccnc1)n1ccnc1"
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}
]
},
{
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"smiles": "N#CN"
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{
"id": "cmisc00nc03v119ddcs9l6fb0",
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"molecule": {
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"inchikey": "OAKJQQAXSVQMHS-UHFFFAOYSA-N",
"smiles": "NN"
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}
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},
{
"id": "cmisc00nc03uz19dd3ovp8875",
"routeId": "cmisc00nb03uw19ddmsfacd9h",
"moleculeId": "s68nx23093ildj33cxme8xnl",
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"isLeaf": true,
"molecule": {
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"inchikey": "AYSIGUCDFZQVQT-UHFFFAOYSA-N",
"smiles": "O=S(O)OO"
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"reactionStep": null,
"children": []
}
]
}
}