Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=C(COc1cccc(Cl)c1)NC1CCN(Cc2ccn(-c3ccc(S(=O)(=O)C(F)(F)F)cc3)c2)CC1
InChiKey
UGEDEEJAXAGUEW-UHFFFAOYSA-N
Route Content Hash
32d21674e94c04df4a7d73fe49750d0e6b90ae4ce1bdcc774847e27821ff2449
Route Signature
4b27e21023f7c0a8cd235917c1686bdef24b20a1003e72f878520618d5ea5c73
Synthesis route with 4 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzwxu00zhzfddbyu92uq9",
"signature": "4b27e21023f7c0a8cd235917c1686bdef24b20a1003e72f878520618d5ea5c73",
"contentHash": "32d21674e94c04df4a7d73fe49750d0e6b90ae4ce1bdcc774847e27821ff2449",
"length": 4,
"isConvergent": true
},
"target": {
"id": "cmisbzwxt00zgzfddfnna9xk4",
"benchmarkSetId": "cmisbzwn80000zfdd10l1xe0k",
"targetId": "n5-03154",
"moleculeId": "a3wgsvx6iay7e59ouphf2bqk",
"routeLength": 4,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "a3wgsvx6iay7e59ouphf2bqk",
"inchikey": "UGEDEEJAXAGUEW-UHFFFAOYSA-N",
"smiles": "O=C(COc1cccc(Cl)c1)NC1CCN(Cc2ccn(-c3ccc(S(=O)(=O)C(F)(F)F)cc3)c2)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzwxu00zizfddnuv6qn86",
"routeId": "cmisbzwxu00zhzfddbyu92uq9",
"moleculeId": "a3wgsvx6iay7e59ouphf2bqk",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080300232A1;0475;639220\",\"rsmi\":\"O=[CH:17][c:18]1[cH:19][n:20](-[c:21]2[cH:22][cH:23][c:24]([S:25](=[O:26])(=[O:27])[C:28]([F:29])([F:30])[F:31])[cH:32][cH:33]2)[cH:34][cH:35]1.[O:1]=[C:2]([CH2:3][O:4][c:5]1[cH:6][c:7]([Cl:8])[cH:9][cH:10][cH:11]1)[NH:12][CH:13]1[CH2:14][CH2:15][NH:16][CH2:36][CH2:37]1>ClCCl>[O:1]=[C:2]([CH2:3][O:4][c:5]1[cH:6][c:7]([Cl:8])[cH:9][cH:10][cH:11]1)[NH:12][CH:13]1[CH2:14][CH2:15][N:16]([CH2:17][c:18]2[cH:19][n:20](-[c:21]3[cH:22][cH:23][c:24]([S:25](=[O:26])(=[O:27])[C:28]([F:29])([F:30])[F:31])[cH:32][cH:33]3)[cH:34][cH:35]2)[CH2:36][CH2:37]1\"}",
"molecule": {
"id": "a3wgsvx6iay7e59ouphf2bqk",
"inchikey": "UGEDEEJAXAGUEW-UHFFFAOYSA-N",
"smiles": "O=C(COc1cccc(Cl)c1)NC1CCN(Cc2ccn(-c3ccc(S(=O)(=O)C(F)(F)F)cc3)c2)CC1"
},
"children": [
{
"id": "cmisbzwxu00zjzfddvthzydxx",
"routeId": "cmisbzwxu00zhzfddbyu92uq9",
"moleculeId": "bhncs53nbf64v1idi1et592f",
"parentId": "cmisbzwxu00zizfddnuv6qn86",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080300232A1;0234;639182\",\"rsmi\":\"c1ccc(C[N:16]2[CH2:15][CH2:14][CH:13]([NH:12][C:2](=[O:1])[CH2:3][O:4][c:5]3[cH:6][c:7]([Cl:8])[cH:9][cH:10][cH:11]3)[CH2:18][CH2:17]2)cc1>CC(Cl)Cl.CC(Cl)OC(=O)Cl>[O:1]=[C:2]([CH2:3][O:4][c:5]1[cH:6][c:7]([Cl:8])[cH:9][cH:10][cH:11]1)[NH:12][CH:13]1[CH2:14][CH2:15][NH:16][CH2:17][CH2:18]1\"}",
"molecule": {
"id": "bhncs53nbf64v1idi1et592f",
"inchikey": "NVSIEKPNYNKGPU-UHFFFAOYSA-N",
"smiles": "O=C(COc1cccc(Cl)c1)NC1CCNCC1"
},
"children": [
{
"id": "cmisbzwxv00zlzfddd6muib68",
"routeId": "cmisbzwxu00zhzfddbyu92uq9",
"moleculeId": "qt2zw0upnhumq3i7t04njd3h",
"parentId": "cmisbzwxu00zjzfddvthzydxx",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080300232A1;0232;639181\",\"rsmi\":\"Cl[CH2:3][C:2](=[O:1])[NH:12][CH:13]1[CH2:14][CH2:15][N:16]([CH2:17][c:18]2[cH:19][cH:20][cH:21][cH:22][cH:23]2)[CH2:24][CH2:25]1.[OH:4][c:5]1[cH:6][c:7]([Cl:8])[cH:9][cH:10][cH:11]1>C1CCOC1.CC(C)(C)O.O.[K+]>[O:1]=[C:2]([CH2:3][O:4][c:5]1[cH:6][c:7]([Cl:8])[cH:9][cH:10][cH:11]1)[NH:12][CH:13]1[CH2:14][CH2:15][N:16]([CH2:17][c:18]2[cH:19][cH:20][cH:21][cH:22][cH:23]2)[CH2:24][CH2:25]1\"}",
"molecule": {
"id": "qt2zw0upnhumq3i7t04njd3h",
"inchikey": "XJYYYSBNBBJDDR-UHFFFAOYSA-N",
"smiles": "O=C(COc1cccc(Cl)c1)NC1CCN(Cc2ccccc2)CC1"
},
"children": [
{
"id": "cmisbzwxv00zozfddok18bact",
"routeId": "cmisbzwxu00zhzfddbyu92uq9",
"moleculeId": "r7t3tyiezlezm5fsuallcdoq",
"parentId": "cmisbzwxv00zlzfddd6muib68",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080300232A1;0230;639180\",\"rsmi\":\"Cl[C:2](=[O:1])[CH2:3][Cl:4].[NH2:5][CH:6]1[CH2:7][CH2:8][N:9]([CH2:10][c:11]2[cH:12][cH:13][cH:14][cH:15][cH:16]2)[CH2:17][CH2:18]1>ClCCl>[O:1]=[C:2]([CH2:3][Cl:4])[NH:5][CH:6]1[CH2:7][CH2:8][N:9]([CH2:10][c:11]2[cH:12][cH:13][cH:14][cH:15][cH:16]2)[CH2:17][CH2:18]1\"}",
"molecule": {
"id": "r7t3tyiezlezm5fsuallcdoq",
"inchikey": "VYBZXLPMMFDJFB-UHFFFAOYSA-N",
"smiles": "O=C(CCl)NC1CCN(Cc2ccccc2)CC1"
},
"children": [
{
"id": "cmisbzwxv00zqzfddyzrreagp",
"routeId": "cmisbzwxu00zhzfddbyu92uq9",
"moleculeId": "yg3gwi6sv1t9hkv9ir6pzwqo",
"parentId": "cmisbzwxv00zozfddok18bact",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "yg3gwi6sv1t9hkv9ir6pzwqo",
"inchikey": "YUBDLZGUSSWQSS-UHFFFAOYSA-N",
"smiles": "NC1CCN(Cc2ccccc2)CC1"
},
"children": []
},
{
"id": "cmisbzwxv00zrzfddgk0k4jkf",
"routeId": "cmisbzwxu00zhzfddbyu92uq9",
"moleculeId": "rzmx4bifqkza4crkn9fknokl",
"parentId": "cmisbzwxv00zozfddok18bact",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "rzmx4bifqkza4crkn9fknokl",
"inchikey": "VGCXGMAHQTYDJK-UHFFFAOYSA-N",
"smiles": "O=C(Cl)CCl"
},
"children": []
}
]
},
{
"id": "cmisbzwxv00zpzfddfzbjobsp",
"routeId": "cmisbzwxu00zhzfddbyu92uq9",
"moleculeId": "uxrhf7zbx3qbkt3307y0e1wb",
"parentId": "cmisbzwxv00zlzfddd6muib68",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "uxrhf7zbx3qbkt3307y0e1wb",
"inchikey": "HORNXRXVQWOLPJ-UHFFFAOYSA-N",
"smiles": "Oc1cccc(Cl)c1"
},
"children": []
}
]
}
]
},
{
"id": "cmisbzwxv00zkzfddoydmesok",
"routeId": "cmisbzwxu00zhzfddbyu92uq9",
"moleculeId": "xo4p9vpbztpv2j526w2dnlbd",
"parentId": "cmisbzwxu00zizfddnuv6qn86",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080300232A1;0295;639192\",\"rsmi\":\"CO[CH:4]1O[CH:19](OC)[CH2:20][CH:3]1[CH:2]=[O:1].[NH2:5][c:6]1[cH:7][cH:8][c:9]([S:10](=[O:11])(=[O:12])[C:13]([F:14])([F:15])[F:16])[cH:17][cH:18]1>CC(=O)O>[O:1]=[CH:2][c:3]1[cH:4][n:5](-[c:6]2[cH:7][cH:8][c:9]([S:10](=[O:11])(=[O:12])[C:13]([F:14])([F:15])[F:16])[cH:17][cH:18]2)[cH:19][cH:20]1\"}",
"molecule": {
"id": "xo4p9vpbztpv2j526w2dnlbd",
"inchikey": "CPBXQVVOKBJAOD-UHFFFAOYSA-N",
"smiles": "O=Cc1ccn(-c2ccc(S(=O)(=O)C(F)(F)F)cc2)c1"
},
"children": [
{
"id": "cmisbzwxv00zmzfddbetgsgto",
"routeId": "cmisbzwxu00zhzfddbyu92uq9",
"moleculeId": "wx34madzn7k5uh1w3hjimxib",
"parentId": "cmisbzwxv00zkzfddoydmesok",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "wx34madzn7k5uh1w3hjimxib",
"inchikey": "QMIGEDXMDGEZSR-UHFFFAOYSA-N",
"smiles": "COC1CC(C=O)C(OC)O1"
},
"children": []
},
{
"id": "cmisbzwxv00znzfddyrj1wy86",
"routeId": "cmisbzwxu00zhzfddbyu92uq9",
"moleculeId": "y2xt7g82vxx07t7lnmt2p0rm",
"parentId": "cmisbzwxv00zkzfddoydmesok",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "y2xt7g82vxx07t7lnmt2p0rm",
"inchikey": "GNVFCXUZQGCXPB-UHFFFAOYSA-N",
"smiles": "Nc1ccc(S(=O)(=O)C(F)(F)F)cc1"
},
"children": []
}
]
}
]
}
}