Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCNC(=O)C1CCCN(C(=O)Cc2cccs2)C1
InChiKey
DQFNJHLROMXOMP-UHFFFAOYSA-N
Route Signature
e66f81c4f5ee97c71aeb1b4e46c5893b20e4e9f9a47348fb97dba1a3227af0e9
Synthesis route with 4 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc004b01q719ddygl94pud",
"signature": "e66f81c4f5ee97c71aeb1b4e46c5893b20e4e9f9a47348fb97dba1a3227af0e9",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisc004b01q619ddxs2nn8t1",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-06686",
"moleculeId": "qc67z23oi3upx19v1tpp0yue",
"routeLength": 4,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "qc67z23oi3upx19v1tpp0yue",
"inchikey": "DQFNJHLROMXOMP-UHFFFAOYSA-N",
"smiles": "CCNC(=O)C1CCCN(C(=O)Cc2cccs2)C1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc004b01q819ddtci923vt",
"routeId": "cmisc004b01q719ddygl94pud",
"moleculeId": "qc67z23oi3upx19v1tpp0yue",
"parentId": null,
"reactionStepId": "e8qw702w4r8tmg4plyrlk0tm",
"isLeaf": false,
"molecule": {
"id": "qc67z23oi3upx19v1tpp0yue",
"inchikey": "DQFNJHLROMXOMP-UHFFFAOYSA-N",
"smiles": "CCNC(=O)C1CCCN(C(=O)Cc2cccs2)C1"
},
"reactionStep": {
"id": "e8qw702w4r8tmg4plyrlk0tm",
"reactionHash": "ce1b035c3eed0e71bc296e54ec79ac9ca353aa6434661144fe508b4361883754",
"template": null,
"metadata": "{\"ID\":\"US06664271B1;;630625\",\"rsmi\":\"Cl[C:4](=[O:5])[CH:6]1[CH2:7][CH2:8][CH2:9][N:10]([C:11](=[O:12])[CH2:13][c:14]2[cH:15][cH:16][cH:17][s:18]2)[CH2:19]1.[CH3:1][CH2:2][NH2:3]>CCN(C(C)C)C(C)C.CCOC(=O)C1CCCN(C(=O)c2ccccc2)C1.Cl>[CH3:1][CH2:2][NH:3][C:4](=[O:5])[CH:6]1[CH2:7][CH2:8][CH2:9][N:10]([C:11](=[O:12])[CH2:13][c:14]2[cH:15][cH:16][cH:17][s:18]2)[CH2:19]1\"}"
},
"children": [
{
"id": "cmisc004c01q919dd1281p5xp",
"routeId": "cmisc004b01q719ddygl94pud",
"moleculeId": "xcvdofvkqv7k5e22exglishr",
"parentId": "cmisc004b01q819ddtci923vt",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "xcvdofvkqv7k5e22exglishr",
"inchikey": "QUSNBJAOOMFDIB-UHFFFAOYSA-N",
"smiles": "CCN"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc004c01qa19ddp5rnxu3h",
"routeId": "cmisc004b01q719ddygl94pud",
"moleculeId": "hqliio3qlms2afcv5i7hvfks",
"parentId": "cmisc004b01q819ddtci923vt",
"reactionStepId": "dgw2xn72wsxaxltuurimrq97",
"isLeaf": false,
"molecule": {
"id": "hqliio3qlms2afcv5i7hvfks",
"inchikey": "GJUSJIGQRDFLMS-UHFFFAOYSA-N",
"smiles": "O=C(Cl)C1CCCN(C(=O)Cc2cccs2)C1"
},
"reactionStep": {
"id": "dgw2xn72wsxaxltuurimrq97",
"reactionHash": "1e76449bc7a6e50b09bab9eef6d8de2be487671ba1de4ef93c56a8f721b3ca7d",
"template": null,
"metadata": "{\"ID\":\"US06664271B1;;630624\",\"rsmi\":\"O=S(Cl)[Cl:3].O[C:2](=[O:1])[CH:4]1[CH2:5][CH2:6][CH2:7][N:8]([C:9](=[O:10])[CH2:11][c:12]2[cH:13][cH:14][cH:15][s:16]2)[CH2:17]1>ClCCl>[O:1]=[C:2]([Cl:3])[CH:4]1[CH2:5][CH2:6][CH2:7][N:8]([C:9](=[O:10])[CH2:11][c:12]2[cH:13][cH:14][cH:15][s:16]2)[CH2:17]1\"}"
},
"children": [
{
"id": "cmisc004c01qb19ddqzehas10",
"routeId": "cmisc004b01q719ddygl94pud",
"moleculeId": "u8i602lweodgbz8r2u0vbxv5",
"parentId": "cmisc004c01qa19ddp5rnxu3h",
"reactionStepId": "ybl8gxwljjcqqgxavpo8r7g4",
"isLeaf": false,
"molecule": {
"id": "u8i602lweodgbz8r2u0vbxv5",
"inchikey": "OHKMRQGBHSMNBE-UHFFFAOYSA-N",
"smiles": "O=C(O)C1CCCN(C(=O)Cc2cccs2)C1"
},
"reactionStep": {
"id": "ybl8gxwljjcqqgxavpo8r7g4",
"reactionHash": "cd75aa3c27f176f2fc831701d6469e0801f71d810966e283988b6328ad21d30a",
"template": null,
"metadata": "{\"ID\":\"US06664271B1;;630621\",\"rsmi\":\"CC[O:3][C:2](=[O:1])[CH:4]1[CH2:5][CH2:6][CH2:7][N:8]([C:9](=[O:10])[CH2:11][c:12]2[cH:13][cH:14][cH:15][s:16]2)[CH2:17]1>CCO.Cl.[Na+].O>[O:1]=[C:2]([OH:3])[CH:4]1[CH2:5][CH2:6][CH2:7][N:8]([C:9](=[O:10])[CH2:11][c:12]2[cH:13][cH:14][cH:15][s:16]2)[CH2:17]1\"}"
},
"children": [
{
"id": "cmisc004c01qd19ddl18a3k3q",
"routeId": "cmisc004b01q719ddygl94pud",
"moleculeId": "ym7y3lf0t3kc43vbzpfenv00",
"parentId": "cmisc004c01qb19ddqzehas10",
"reactionStepId": "nyt5xdunwo5ojydo6xa6b7si",
"isLeaf": false,
"molecule": {
"id": "ym7y3lf0t3kc43vbzpfenv00",
"inchikey": "NWYHIRYENVSJSF-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C1CCCN(C(=O)Cc2cccs2)C1"
},
"reactionStep": {
"id": "nyt5xdunwo5ojydo6xa6b7si",
"reactionHash": "45af75b16761a3033fae14eb3d7c041786f647c8bccb9e17eab6f0f72a87349d",
"template": null,
"metadata": "{\"ID\":\"US06664271B1;;630614\",\"rsmi\":\"Cl[C:11](=[O:12])[CH2:13][c:14]1[cH:15][cH:16][cH:17][s:18]1.[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH:6]1[CH2:7][CH2:8][CH2:9][NH:10][CH2:19]1>CCOC(=O)C1CCCN(C(=O)c2ccccc2)C1>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH:6]1[CH2:7][CH2:8][CH2:9][N:10]([C:11](=[O:12])[CH2:13][c:14]2[cH:15][cH:16][cH:17][s:18]2)[CH2:19]1\"}"
},
"children": [
{
"id": "cmisc004c01qe19ddtu7bqh3v",
"routeId": "cmisc004b01q719ddygl94pud",
"moleculeId": "drj9varhdw9lgtvfryyur72i",
"parentId": "cmisc004c01qd19ddl18a3k3q",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "drj9varhdw9lgtvfryyur72i",
"inchikey": "XIWBSOUNZWSFKU-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C1CCCNC1"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc004c01qf19dd6szni1d0",
"routeId": "cmisc004b01q719ddygl94pud",
"moleculeId": "qbsazd4197b8lzeg6g73n31m",
"parentId": "cmisc004c01qd19ddl18a3k3q",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "qbsazd4197b8lzeg6g73n31m",
"inchikey": "AJYXPNIENRLELY-UHFFFAOYSA-N",
"smiles": "O=C(Cl)Cc1cccs1"
},
"reactionStep": null,
"children": []
}
]
}
]
},
{
"id": "cmisc004c01qc19ddjkofu3ro",
"routeId": "cmisc004b01q719ddygl94pud",
"moleculeId": "dwchgnhfvvkjv1mlo0qjk3ga",
"parentId": "cmisc004c01qa19ddp5rnxu3h",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "dwchgnhfvvkjv1mlo0qjk3ga",
"inchikey": "FYSNRJHAOHDILO-UHFFFAOYSA-N",
"smiles": "O=S(Cl)Cl"
},
"reactionStep": null,
"children": []
}
]
}
]
}
}