Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)(C)OC(=O)N[C@H](CCC#N)c1ccc(Cl)c(Cl)c1
InChiKey
NGXAOMXBYNBNFO-CYBMUJFWSA-N
Route Signature
177036241f5cc9e5160fc21972d1799e04e6c884e2078718b81575e763d4dd46
Synthesis route with 5 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc00f202xf19dd1clgt4hh",
"signature": "177036241f5cc9e5160fc21972d1799e04e6c884e2078718b81575e763d4dd46",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisc0d5u01wqa8ddia6rna2e",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-01411",
"moleculeId": "xoepf3cj2bgr4pmdb771iomh",
"routeLength": 5,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "xoepf3cj2bgr4pmdb771iomh",
"inchikey": "NGXAOMXBYNBNFO-CYBMUJFWSA-N",
"smiles": "CC(C)(C)OC(=O)N[C@H](CCC#N)c1ccc(Cl)c(Cl)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc00f302xg19ddsvrpudk4",
"routeId": "cmisc00f202xf19dd1clgt4hh",
"moleculeId": "xoepf3cj2bgr4pmdb771iomh",
"parentId": null,
"reactionStepId": "ztrl7qer1ee9nyrb3q4fjxku",
"isLeaf": false,
"molecule": {
"id": "xoepf3cj2bgr4pmdb771iomh",
"inchikey": "NGXAOMXBYNBNFO-CYBMUJFWSA-N",
"smiles": "CC(C)(C)OC(=O)N[C@H](CCC#N)c1ccc(Cl)c(Cl)c1"
},
"reactionStep": {
"id": "ztrl7qer1ee9nyrb3q4fjxku",
"reactionHash": "5bb37b8652d447e8d509bc90d21633a18ca6f07f2342905011798fa2dbb9a1fd",
"template": null,
"metadata": "{\"ID\":\"US20130338140A1;0866;1462753\",\"rsmi\":\"I[CH2:11][CH2:10][C@@H:9]([NH:8][C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[c:14]1[cH:15][c:16]([Cl:17])[c:18]([Cl:19])[cH:20][cH:21]1.[CH:12]#[N:13]>CS(C)=O.O.[Na+]>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][C@H:9]([CH2:10][CH2:11][C:12]#[N:13])[c:14]1[cH:15][c:16]([Cl:17])[c:18]([Cl:19])[cH:20][cH:21]1\"}"
},
"children": [
{
"id": "cmisc00f302xh19ddlwkdioi9",
"routeId": "cmisc00f202xf19dd1clgt4hh",
"moleculeId": "uv4qslbqo8dw8dzw5wytn3fr",
"parentId": "cmisc00f302xg19ddsvrpudk4",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "uv4qslbqo8dw8dzw5wytn3fr",
"inchikey": "LELOWRISYMNNSU-UHFFFAOYSA-N",
"smiles": "C#N"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc00f302xi19dd0vtcy3ig",
"routeId": "cmisc00f202xf19dd1clgt4hh",
"moleculeId": "mtll2cptk55aa2hfv61p85ab",
"parentId": "cmisc00f302xg19ddsvrpudk4",
"reactionStepId": "fkf7dv4t16ug30p9ax1gajky",
"isLeaf": false,
"molecule": {
"id": "mtll2cptk55aa2hfv61p85ab",
"inchikey": "YLAOKMBVTRYCPU-GFCCVEGCSA-N",
"smiles": "CC(C)(C)OC(=O)N[C@H](CCI)c1ccc(Cl)c(Cl)c1"
},
"reactionStep": {
"id": "fkf7dv4t16ug30p9ax1gajky",
"reactionHash": "5154411e1b401a2b50bd332cad724e9e6976a8c3f084cfd25f28d5b857c97366",
"template": null,
"metadata": "{\"ID\":\"US20130338140A1;0864;1462752\",\"rsmi\":\"CS(=O)(=O)O[CH2:11][CH2:10][C@@H:9]([NH:8][C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[c:13]1[cH:14][c:15]([Cl:16])[c:17]([Cl:18])[cH:19][cH:20]1.[IH:12]>C1CCOC1.CC(C)=O.O.[Na+]>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][C@H:9]([CH2:10][CH2:11][I:12])[c:13]1[cH:14][c:15]([Cl:16])[c:17]([Cl:18])[cH:19][cH:20]1\"}"
},
"children": [
{
"id": "cmisc00f302xj19dd2f8qf28z",
"routeId": "cmisc00f202xf19dd1clgt4hh",
"moleculeId": "shy41mgc2vsdeqmj65legxfj",
"parentId": "cmisc00f302xi19dd0vtcy3ig",
"reactionStepId": "pfuqr4m3sblb0ni3et5es909",
"isLeaf": false,
"molecule": {
"id": "shy41mgc2vsdeqmj65legxfj",
"inchikey": "NNZYALZCCIRROT-CYBMUJFWSA-N",
"smiles": "CC(C)(C)OC(=O)N[C@H](CCOS(C)(=O)=O)c1ccc(Cl)c(Cl)c1"
},
"reactionStep": {
"id": "pfuqr4m3sblb0ni3et5es909",
"reactionHash": "6e4b4ccdc09b1f8149f43c264b41f8d53dbc51b94651999414159c1689cb62be",
"template": null,
"metadata": "{\"ID\":\"US20130338140A1;0862;1462751\",\"rsmi\":\"Cl[S:13]([CH3:14])(=[O:15])=[O:16].[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][C@H:9]([CH2:10][CH2:11][OH:12])[c:17]1[cH:18][c:19]([Cl:20])[c:21]([Cl:22])[cH:23][cH:24]1>C1CCOC1.CCOC(C)=O>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][C@H:9]([CH2:10][CH2:11][O:12][S:13]([CH3:14])(=[O:15])=[O:16])[c:17]1[cH:18][c:19]([Cl:20])[c:21]([Cl:22])[cH:23][cH:24]1\"}"
},
"children": [
{
"id": "cmisc00f402xl19dd9bhdw12p",
"routeId": "cmisc00f202xf19dd1clgt4hh",
"moleculeId": "xtanxco5fyu4ufddqj3f32wk",
"parentId": "cmisc00f302xj19dd2f8qf28z",
"reactionStepId": "eg8m9i6wvfisfc9mfpz8lcz3",
"isLeaf": false,
"molecule": {
"id": "xtanxco5fyu4ufddqj3f32wk",
"inchikey": "GERCIEUFEWCELG-GFCCVEGCSA-N",
"smiles": "CC(C)(C)OC(=O)N[C@H](CCO)c1ccc(Cl)c(Cl)c1"
},
"reactionStep": {
"id": "eg8m9i6wvfisfc9mfpz8lcz3",
"reactionHash": "540f522dd2aaaccaf8d8acdb0768d865a06ec2154512e80dcff942dfe4ec6a76",
"template": null,
"metadata": "{\"ID\":\"US20130338140A1;0593;1462672\",\"rsmi\":\"CC(C)(C)OC(=O)O[C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7].[NH2:8][C@H:9]([CH2:10][CH2:11][OH:12])[c:13]1[cH:14][c:15]([Cl:16])[c:17]([Cl:18])[cH:19][cH:20]1>C1CCOC1.CCOCC.[Na+].O>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][C@H:9]([CH2:10][CH2:11][OH:12])[c:13]1[cH:14][c:15]([Cl:16])[c:17]([Cl:18])[cH:19][cH:20]1\"}"
},
"children": [
{
"id": "cmisc00f402xn19ddy11e2nfk",
"routeId": "cmisc00f202xf19dd1clgt4hh",
"moleculeId": "fqrb2g3v55yvlrjtvwohryhl",
"parentId": "cmisc00f402xl19dd9bhdw12p",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "fqrb2g3v55yvlrjtvwohryhl",
"inchikey": "DYHSDKLCOJIUFX-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)OC(=O)OC(C)(C)C"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc00f402xo19ddvg04j86a",
"routeId": "cmisc00f202xf19dd1clgt4hh",
"moleculeId": "r0azkibzq1acur7q32iifsqw",
"parentId": "cmisc00f402xl19dd9bhdw12p",
"reactionStepId": "alquty539okzd2i4vri064uw",
"isLeaf": false,
"molecule": {
"id": "r0azkibzq1acur7q32iifsqw",
"inchikey": "CFNAMLAVUTUGPM-SECBINFHSA-N",
"smiles": "N[C@H](CCO)c1ccc(Cl)c(Cl)c1"
},
"reactionStep": {
"id": "alquty539okzd2i4vri064uw",
"reactionHash": "c05d56489519eade4ecd1019a6d3b7c4fa95ff7e3c5b4eaefa2f19b2fe6d977d",
"template": null,
"metadata": "{\"ID\":\"US20130338140A1;0591;1462671\",\"rsmi\":\"O=[C:4]([CH2:3][C@@H:2]([NH2:1])[c:6]1[cH:7][c:8]([Cl:9])[c:10]([Cl:11])[cH:12][cH:13]1)[OH:5]>C1CCOC1.[Al+3].[HH].[HH].[HH].[HH].[Li+]>[NH2:1][C@H:2]([CH2:3][CH2:4][OH:5])[c:6]1[cH:7][c:8]([Cl:9])[c:10]([Cl:11])[cH:12][cH:13]1\"}"
},
"children": [
{
"id": "cmisc00f402xp19ddpzmk46yz",
"routeId": "cmisc00f202xf19dd1clgt4hh",
"moleculeId": "vjzf3pcc2r9hawubb2g9xips",
"parentId": "cmisc00f402xo19ddvg04j86a",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "vjzf3pcc2r9hawubb2g9xips",
"inchikey": "ACJWNKAQMZQVBW-MRVPVSSYSA-N",
"smiles": "N[C@H](CC(=O)O)c1ccc(Cl)c(Cl)c1"
},
"reactionStep": null,
"children": []
}
]
}
]
},
{
"id": "cmisc00f402xm19ddy5ctuo1m",
"routeId": "cmisc00f202xf19dd1clgt4hh",
"moleculeId": "c4pcpmqw6bjh3g6q0hshj5f3",
"parentId": "cmisc00f302xj19dd2f8qf28z",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "c4pcpmqw6bjh3g6q0hshj5f3",
"inchikey": "QARBMVPHQWIHKH-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)Cl"
},
"reactionStep": null,
"children": []
}
]
},
{
"id": "cmisc00f302xk19dd073j76m2",
"routeId": "cmisc00f202xf19dd1clgt4hh",
"moleculeId": "s107gvlc4pzztfirosic0o7c",
"parentId": "cmisc00f302xi19dd0vtcy3ig",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "s107gvlc4pzztfirosic0o7c",
"inchikey": "XMBWDFGMSWQBCA-UHFFFAOYSA-N",
"smiles": "I"
},
"reactionStep": null,
"children": []
}
]
}
]
}
}