Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=C(COc1ccccc1N1CCOCC1)NCC(O)CN1CCc2ccccc2C1
InChiKey
GDSFAPAOBYYWAC-UHFFFAOYSA-N
Route Signature
980c14be46e20b44fad66ed89ff265885abee3cabe01ed4c005fa4adcb0104b4
Synthesis route with 2 steps (convergent)
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0fwn015pboddd378eydv",
"signature": "4a8a0f12d29da86af1f1f7625f82bda95c2e23e43a9db3f73f2ccbba7280b52e",
"length": 2,
"isConvergent": true
},
"target": {
"id": "cmisc0fwm015mboddoa59ko5f",
"benchmarkSetId": "cmisc0flu0000boddjstwifeo",
"targetId": "n5-02980",
"moleculeId": "hd7elxqmfqjdgvviwr3jetnq",
"routeLength": 4,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "hd7elxqmfqjdgvviwr3jetnq",
"inchikey": "GDSFAPAOBYYWAC-UHFFFAOYSA-N",
"smiles": "O=C(COc1ccccc1N1CCOCC1)NCC(O)CN1CCc2ccccc2C1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 3
},
"rootNode": {
"id": "cmisc0fwn015qbodduxwtxbh6",
"routeId": "cmisc0fwn015pboddd378eydv",
"moleculeId": "hd7elxqmfqjdgvviwr3jetnq",
"parentId": null,
"reactionStepId": "pwpfho026ximlglkgg4skusn",
"isLeaf": false,
"molecule": {
"id": "hd7elxqmfqjdgvviwr3jetnq",
"inchikey": "GDSFAPAOBYYWAC-UHFFFAOYSA-N",
"smiles": "O=C(COc1ccccc1N1CCOCC1)NCC(O)CN1CCc2ccccc2C1"
},
"reactionStep": {
"id": "pwpfho026ximlglkgg4skusn",
"reactionHash": "d6edb0ed1b1e915da46945996fe3a1705d62a2c0f02a546b4e2f8a6b876c80d6",
"template": null,
"metadata": "{\"ID\":\"US20140221345A1;0377;1560257\",\"rsmi\":\"CCO[C:2](=[O:1])[CH2:3][O:4][c:5]1[c:6]([N:7]2[CH2:8][CH2:9][O:10][CH2:11][CH2:12]2)[cH:13][cH:14][cH:15][cH:16]1.[NH2:17][CH2:18][CH:19]([OH:20])[CH2:21][N:22]1[CH2:23][CH2:24][c:25]2[cH:26][cH:27][cH:28][cH:29][c:30]2[CH2:31]1>CCO>[O:1]=[C:2]([CH2:3][O:4][c:5]1[c:6]([N:7]2[CH2:8][CH2:9][O:10][CH2:11][CH2:12]2)[cH:13][cH:14][cH:15][cH:16]1)[NH:17][CH2:18][CH:19]([OH:20])[CH2:21][N:22]1[CH2:23][CH2:24][c:25]2[cH:26][cH:27][cH:28][cH:29][c:30]2[CH2:31]1\"}"
},
"children": [
{
"id": "cmisc0fwn015rbodd2wturzfu",
"routeId": "cmisc0fwn015pboddd378eydv",
"moleculeId": "d80nh9s5kuzckmgqu0rirqo1",
"parentId": "cmisc0fwn015qbodduxwtxbh6",
"reactionStepId": "svayzm2qrwo40bgv3rb06qd0",
"isLeaf": false,
"molecule": {
"id": "d80nh9s5kuzckmgqu0rirqo1",
"inchikey": "VJVVFTDFAGAARR-UHFFFAOYSA-N",
"smiles": "CCOC(=O)COc1ccccc1N1CCOCC1"
},
"reactionStep": {
"id": "svayzm2qrwo40bgv3rb06qd0",
"reactionHash": "deca316435f93814b2037c52c89c7aeb67ac6c37c093d361f03af2c64ce9406e",
"template": null,
"metadata": "{\"ID\":\"US20140221345A1;0375;1560256\",\"rsmi\":\"Br[CH2:6][C:4]([O:3][CH2:2][CH3:1])=[O:5].[OH:7][c:8]1[c:9]([N:10]2[CH2:11][CH2:12][O:13][CH2:14][CH2:15]2)[cH:16][cH:17][cH:18][cH:19]1>CC#N.O=C(O)O.[K+].[K+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][O:7][c:8]1[c:9]([N:10]2[CH2:11][CH2:12][O:13][CH2:14][CH2:15]2)[cH:16][cH:17][cH:18][cH:19]1\"}"
},
"children": [
{
"id": "cmisc0fwo015tboddumm1s8x4",
"routeId": "cmisc0fwn015pboddd378eydv",
"moleculeId": "dm7clmt4s3j51ahty4s8dwwt",
"parentId": "cmisc0fwn015rbodd2wturzfu",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "dm7clmt4s3j51ahty4s8dwwt",
"inchikey": "PQJJJMRNHATNKG-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CBr"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc0fwo015uboddsw71o4tg",
"routeId": "cmisc0fwn015pboddd378eydv",
"moleculeId": "urywhhbelhygxn6zy53l88ld",
"parentId": "cmisc0fwn015rbodd2wturzfu",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "urywhhbelhygxn6zy53l88ld",
"inchikey": "VMPYFWTYGZZUMY-UHFFFAOYSA-N",
"smiles": "Oc1ccccc1N1CCOCC1"
},
"reactionStep": null,
"children": []
}
]
},
{
"id": "cmisc0fwo015sboddjqp8w5p5",
"routeId": "cmisc0fwn015pboddd378eydv",
"moleculeId": "jrx6ex5e04igi13pl4r6egcs",
"parentId": "cmisc0fwn015qbodduxwtxbh6",
"reactionStepId": "jjyiox5lp0mptan8sazdn2tz",
"isLeaf": false,
"molecule": {
"id": "jrx6ex5e04igi13pl4r6egcs",
"inchikey": "BYWDGTKESWRSML-UHFFFAOYSA-N",
"smiles": "NCC(O)CN1CCc2ccccc2C1"
},
"reactionStep": {
"id": "jjyiox5lp0mptan8sazdn2tz",
"reactionHash": "4d5d76842856a005936db531ed5f6c6ea628f5fa3ebed7fde0c150a722507f4b",
"template": null,
"metadata": "{\"ID\":\"US20150344433A1;0281;1793795\",\"rsmi\":\"[CH2:2]1[CH:3]([CH2:5][N:6]2[CH2:7][CH2:8][c:9]3[cH:10][cH:11][cH:12][cH:13][c:14]3[CH2:15]2)[O:4]1.[NH3:1]>CCO>[NH2:1][CH2:2][CH:3]([OH:4])[CH2:5][N:6]1[CH2:7][CH2:8][c:9]2[cH:10][cH:11][cH:12][cH:13][c:14]2[CH2:15]1\"}"
},
"children": [
{
"id": "cmisc0fwo015vbodd7opkpz0z",
"routeId": "cmisc0fwn015pboddd378eydv",
"moleculeId": "f8e2zb4tye7yqtxjpdjfu06c",
"parentId": "cmisc0fwo015sboddjqp8w5p5",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "f8e2zb4tye7yqtxjpdjfu06c",
"inchikey": "QGZKDVFQNNGYKY-UHFFFAOYSA-N",
"smiles": "N"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc0fwo015wbodd6mlgbngd",
"routeId": "cmisc0fwn015pboddd378eydv",
"moleculeId": "zu4h7idhtn7ra42dn573zxdb",
"parentId": "cmisc0fwo015sboddjqp8w5p5",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "zu4h7idhtn7ra42dn573zxdb",
"inchikey": "OBDIDGKANKNXDV-UHFFFAOYSA-N",
"smiles": "c1ccc2c(c1)CCN(CC1CO1)C2"
},
"reactionStep": null,
"children": []
}
]
}
]
}
}