Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(=O)Nc1cccc(N2CCN(CCc3n[nH]c(=O)n3CC3CCCCC3)CC2)c1
InChiKey
YQGMTFYBYOYNMH-UHFFFAOYSA-N
Route Signature
0696fce9db480e96576599b0a1be5886ec883266f1cf62fa60b8d38671259283
Synthesis route with 6 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc00ns03wy19ddtl9egyyo",
"signature": "0696fce9db480e96576599b0a1be5886ec883266f1cf62fa60b8d38671259283",
"length": 6,
"isConvergent": false
},
"target": {
"id": "cmisc0dbp02pka8dd7za6jnmn",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-03705",
"moleculeId": "o7fdq63b55ibgduc9a9vpxxq",
"routeLength": 6,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "o7fdq63b55ibgduc9a9vpxxq",
"inchikey": "YQGMTFYBYOYNMH-UHFFFAOYSA-N",
"smiles": "CC(=O)Nc1cccc(N2CCN(CCc3n[nH]c(=O)n3CC3CCCCC3)CC2)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc00ns03wz19ddzh9x829d",
"routeId": "cmisc00ns03wy19ddtl9egyyo",
"moleculeId": "o7fdq63b55ibgduc9a9vpxxq",
"parentId": null,
"reactionStepId": "codfqrl2hmbhwzm31rp7be0t",
"isLeaf": false,
"molecule": {
"id": "o7fdq63b55ibgduc9a9vpxxq",
"inchikey": "YQGMTFYBYOYNMH-UHFFFAOYSA-N",
"smiles": "CC(=O)Nc1cccc(N2CCN(CCc3n[nH]c(=O)n3CC3CCCCC3)CC2)c1"
},
"reactionStep": {
"id": "codfqrl2hmbhwzm31rp7be0t",
"reactionHash": "9771b239be5b6d697335e0893f6ccd69072968ccd767f156c21ada1e1cd28662",
"template": null,
"metadata": "{\"ID\":\"US20100261732A1;0304;957414\",\"rsmi\":\"Cl[C:2]([CH3:1])=[O:3].[NH2:4][c:5]1[cH:6][c:7]([N:8]2[CH2:9][CH2:10][N:11]([CH2:12][CH2:13][c:14]3[n:15][nH:16][c:17](=[O:18])[n:19]3[CH2:20][CH:21]3[CH2:22][CH2:23][CH2:24][CH2:25][CH2:26]3)[CH2:27][CH2:28]2)[cH:29][cH:30][cH:31]1>c1ccncc1>[CH3:1][C:2](=[O:3])[NH:4][c:5]1[cH:6][c:7]([N:8]2[CH2:9][CH2:10][N:11]([CH2:12][CH2:13][c:14]3[n:15][nH:16][c:17](=[O:18])[n:19]3[CH2:20][CH:21]3[CH2:22][CH2:23][CH2:24][CH2:25][CH2:26]3)[CH2:27][CH2:28]2)[cH:29][cH:30][cH:31]1\"}"
},
"children": [
{
"id": "cmisc00ns03x019ddsmmqpocj",
"routeId": "cmisc00ns03wy19ddtl9egyyo",
"moleculeId": "eusmw5nvkgj6xw4iukfwwzxn",
"parentId": "cmisc00ns03wz19ddzh9x829d",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "eusmw5nvkgj6xw4iukfwwzxn",
"inchikey": "WETWJCDKMRHUPV-UHFFFAOYSA-N",
"smiles": "CC(=O)Cl"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc00ns03x119ddwk1ufzoa",
"routeId": "cmisc00ns03wy19ddtl9egyyo",
"moleculeId": "uxbfccmfehp13vyd3miqz2mr",
"parentId": "cmisc00ns03wz19ddzh9x829d",
"reactionStepId": "gr5c00zb0fp9xe4d8ny0pnvy",
"isLeaf": false,
"molecule": {
"id": "uxbfccmfehp13vyd3miqz2mr",
"inchikey": "AQMYREDPLLIPCM-UHFFFAOYSA-N",
"smiles": "Nc1cccc(N2CCN(CCc3n[nH]c(=O)n3CC3CCCCC3)CC2)c1"
},
"reactionStep": {
"id": "gr5c00zb0fp9xe4d8ny0pnvy",
"reactionHash": "cb3ab08729665f1312dd05021d4d9c19898cc0663f366148035882061004a70a",
"template": null,
"metadata": "{\"ID\":\"US20100261732A1;0175;957403\",\"rsmi\":\"O=[N+:1]([O-])[c:2]1[cH:3][cH:4][cH:5][c:6]([N:7]2[CH2:8][CH2:9][N:10]([CH2:11][CH2:12][c:13]3[n:14][nH:15][c:16](=[O:17])[n:18]3[CH2:19][CH:20]3[CH2:21][CH2:22][CH2:23][CH2:24][CH2:25]3)[CH2:26][CH2:27]2)[cH:28]1>CO.[Pd]>[NH2:1][c:2]1[cH:3][cH:4][cH:5][c:6]([N:7]2[CH2:8][CH2:9][N:10]([CH2:11][CH2:12][c:13]3[n:14][nH:15][c:16](=[O:17])[n:18]3[CH2:19][CH:20]3[CH2:21][CH2:22][CH2:23][CH2:24][CH2:25]3)[CH2:26][CH2:27]2)[cH:28]1\"}"
},
"children": [
{
"id": "cmisc00nt03x219dddzkmwfss",
"routeId": "cmisc00ns03wy19ddtl9egyyo",
"moleculeId": "kpq67j89nm97cyw3hfahquxm",
"parentId": "cmisc00ns03x119ddwk1ufzoa",
"reactionStepId": "e128wla2qx6od707j38211ed",
"isLeaf": false,
"molecule": {
"id": "kpq67j89nm97cyw3hfahquxm",
"inchikey": "MYMSARGMVCVHIC-UHFFFAOYSA-N",
"smiles": "O=c1[nH]nc(CCN2CCN(c3cccc([N+](=O)[O-])c3)CC2)n1CC1CCCCC1"
},
"reactionStep": {
"id": "e128wla2qx6od707j38211ed",
"reactionHash": "9f912711a87d6c9f3f1baa8129d08a62caca6cc9833f2e1f28e9e2d1eb948548",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisc00nt03x319ddo37njeo9",
"routeId": "cmisc00ns03wy19ddtl9egyyo",
"moleculeId": "a4wnaixlbdsft0691rnpyfb1",
"parentId": "cmisc00nt03x219dddzkmwfss",
"reactionStepId": "ena29y1sues1ywn45y79hs9w",
"isLeaf": false,
"molecule": {
"id": "a4wnaixlbdsft0691rnpyfb1",
"inchikey": "QVYHBOQVXGUELX-UHFFFAOYSA-N",
"smiles": "O=C(CCN1CCN(c2cccc([N+](=O)[O-])c2)CC1)NNC(=O)NCC1CCCCC1"
},
"reactionStep": {
"id": "ena29y1sues1ywn45y79hs9w",
"reactionHash": "69a7a2be7840234e5c123a41e6e845e68d34918119af0ce4da1a59c560ed1694",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisc00nt03x419ddgqr7a628",
"routeId": "cmisc00ns03wy19ddtl9egyyo",
"moleculeId": "ku8bdmmfpvdyfwaiipwqmdmf",
"parentId": "cmisc00nt03x319ddo37njeo9",
"reactionStepId": "gsjhbwytcdrf9snuz35yjrdb",
"isLeaf": false,
"molecule": {
"id": "ku8bdmmfpvdyfwaiipwqmdmf",
"inchikey": "WIVWDZOBBFHYSR-UHFFFAOYSA-N",
"smiles": "NNC(=O)CCN1CCN(c2cccc([N+](=O)[O-])c2)CC1"
},
"reactionStep": {
"id": "gsjhbwytcdrf9snuz35yjrdb",
"reactionHash": "1de79b249bf1281707021c4d38283c81ca4612cce0a6e8972680c971d12c46cb",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisc00nt03x619ddwfx2ds7d",
"routeId": "cmisc00ns03wy19ddtl9egyyo",
"moleculeId": "y41fpdn0phusrblswwcha0lw",
"parentId": "cmisc00nt03x419ddgqr7a628",
"reactionStepId": "m55vlyewr32dqj0l6srmu0f1",
"isLeaf": false,
"molecule": {
"id": "y41fpdn0phusrblswwcha0lw",
"inchikey": "DEWGJLFXBUPLEJ-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CCN1CCN(c2cccc([N+](=O)[O-])c2)CC1"
},
"reactionStep": {
"id": "m55vlyewr32dqj0l6srmu0f1",
"reactionHash": "0914a153d3f94ca6b17b988e950796e50ed8476c39e101a9cf79e1166c85f362",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisc00nt03x819ddp2yp0j4m",
"routeId": "cmisc00ns03wy19ddtl9egyyo",
"moleculeId": "yjm3808why6zjj1oxmi6mflv",
"parentId": "cmisc00nt03x619ddwfx2ds7d",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "yjm3808why6zjj1oxmi6mflv",
"inchikey": "FQTIYMRSUOADDK-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CCBr"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc00nu03x919dd2pdcxcmx",
"routeId": "cmisc00ns03wy19ddtl9egyyo",
"moleculeId": "yhdn823exhwknizauwxidmcd",
"parentId": "cmisc00nt03x619ddwfx2ds7d",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "yhdn823exhwknizauwxidmcd",
"inchikey": "LHHZRIYUOZPKSG-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1cccc(N2CCNCC2)c1"
},
"reactionStep": null,
"children": []
}
]
},
{
"id": "cmisc00nt03x719dd8spix2km",
"routeId": "cmisc00ns03wy19ddtl9egyyo",
"moleculeId": "l80gvzmyjlvitqhtjl91wsm1",
"parentId": "cmisc00nt03x419ddgqr7a628",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "l80gvzmyjlvitqhtjl91wsm1",
"inchikey": "OAKJQQAXSVQMHS-UHFFFAOYSA-N",
"smiles": "NN"
},
"reactionStep": null,
"children": []
}
]
},
{
"id": "cmisc00nt03x519ddumogwc6p",
"routeId": "cmisc00ns03wy19ddtl9egyyo",
"moleculeId": "baoxuo13mv4tvweno2e14ank",
"parentId": "cmisc00nt03x319ddo37njeo9",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "baoxuo13mv4tvweno2e14ank",
"inchikey": "DUDXQIXWPJMPRQ-UHFFFAOYSA-N",
"smiles": "O=C=NCC1CCCCC1"
},
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
]
}
}