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 Content Hash
708072afbf8fd5765063df08befbd21e28a5c4cd0c8d3062d964e5b904fdfec9
Route Signature
980c14be46e20b44fad66ed89ff265885abee3cabe01ed4c005fa4adcb0104b4
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": "cmisbzwy2010nzfdd5viknlkb",
"signature": "980c14be46e20b44fad66ed89ff265885abee3cabe01ed4c005fa4adcb0104b4",
"contentHash": "708072afbf8fd5765063df08befbd21e28a5c4cd0c8d3062d964e5b904fdfec9",
"length": 4,
"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": "cmisbzwy3010ozfdd65q45k3k",
"routeId": "cmisbzwy2010nzfdd5viknlkb",
"moleculeId": "hd7elxqmfqjdgvviwr3jetnq",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"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\"}",
"molecule": {
"id": "hd7elxqmfqjdgvviwr3jetnq",
"inchikey": "GDSFAPAOBYYWAC-UHFFFAOYSA-N",
"smiles": "O=C(COc1ccccc1N1CCOCC1)NCC(O)CN1CCc2ccccc2C1"
},
"children": [
{
"id": "cmisbzwy3010pzfddb3dc0z6e",
"routeId": "cmisbzwy2010nzfdd5viknlkb",
"moleculeId": "d80nh9s5kuzckmgqu0rirqo1",
"parentId": "cmisbzwy3010ozfdd65q45k3k",
"isLeaf": false,
"reactionHash": null,
"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\"}",
"molecule": {
"id": "d80nh9s5kuzckmgqu0rirqo1",
"inchikey": "VJVVFTDFAGAARR-UHFFFAOYSA-N",
"smiles": "CCOC(=O)COc1ccccc1N1CCOCC1"
},
"children": [
{
"id": "cmisbzwy3010rzfddugn9kzow",
"routeId": "cmisbzwy2010nzfdd5viknlkb",
"moleculeId": "dm7clmt4s3j51ahty4s8dwwt",
"parentId": "cmisbzwy3010pzfddb3dc0z6e",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "dm7clmt4s3j51ahty4s8dwwt",
"inchikey": "PQJJJMRNHATNKG-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CBr"
},
"children": []
},
{
"id": "cmisbzwy3010szfdd3qemfwup",
"routeId": "cmisbzwy2010nzfdd5viknlkb",
"moleculeId": "urywhhbelhygxn6zy53l88ld",
"parentId": "cmisbzwy3010pzfddb3dc0z6e",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140221345A1;0373;1560255\",\"rsmi\":\"C[O:1][c:2]1[c:3]([N:4]2[CH2:5][CH2:6][O:7][CH2:8][CH2:9]2)[cH:10][cH:11][cH:12][cH:13]1>BrB(Br)Br.ClCCl>[OH:1][c:2]1[c:3]([N:4]2[CH2:5][CH2:6][O:7][CH2:8][CH2:9]2)[cH:10][cH:11][cH:12][cH:13]1\"}",
"molecule": {
"id": "urywhhbelhygxn6zy53l88ld",
"inchikey": "VMPYFWTYGZZUMY-UHFFFAOYSA-N",
"smiles": "Oc1ccccc1N1CCOCC1"
},
"children": [
{
"id": "cmisbzwy4010vzfdd89yoydhe",
"routeId": "cmisbzwy2010nzfdd5viknlkb",
"moleculeId": "zk3siw4tjdjfx6n9ophnfpzo",
"parentId": "cmisbzwy3010szfdd3qemfwup",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140221345A1;0371;1560254\",\"rsmi\":\"I[c:4]1[c:3]([O:2][CH3:1])[cH:14][cH:13][cH:12][cH:11]1.[NH:5]1[CH2:6][CH2:7][O:8][CH2:9][CH2:10]1>C1COCCO1.CC(C)(C)O[Na].CC1(C)c2cccc(P(c3ccccc3)c3ccccc3)c2Oc2c(P(c3ccccc3)c3ccccc3)cccc21.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.[Pd].[Pd]>[CH3:1][O:2][c:3]1[c:4]([N:5]2[CH2:6][CH2:7][O:8][CH2:9][CH2:10]2)[cH:11][cH:12][cH:13][cH:14]1\"}",
"molecule": {
"id": "zk3siw4tjdjfx6n9ophnfpzo",
"inchikey": "VFLNKDLFYDLRAN-UHFFFAOYSA-N",
"smiles": "COc1ccccc1N1CCOCC1"
},
"children": [
{
"id": "cmisbzwy4010wzfddbaof7wqp",
"routeId": "cmisbzwy2010nzfdd5viknlkb",
"moleculeId": "np4o8yh4scy7x9gcx1qgjoz6",
"parentId": "cmisbzwy4010vzfdd89yoydhe",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "np4o8yh4scy7x9gcx1qgjoz6",
"inchikey": "YNAVUWVOSKDBBP-UHFFFAOYSA-N",
"smiles": "C1COCCN1"
},
"children": []
},
{
"id": "cmisbzwy4010xzfddjgcbsfj8",
"routeId": "cmisbzwy2010nzfdd5viknlkb",
"moleculeId": "sz3lueej57r2sz4wecv1hwmw",
"parentId": "cmisbzwy4010vzfdd89yoydhe",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "sz3lueej57r2sz4wecv1hwmw",
"inchikey": "DVQWNQBEUKXONL-UHFFFAOYSA-N",
"smiles": "COc1ccccc1I"
},
"children": []
}
]
}
]
}
]
},
{
"id": "cmisbzwy3010qzfddkur35c27",
"routeId": "cmisbzwy2010nzfdd5viknlkb",
"moleculeId": "jrx6ex5e04igi13pl4r6egcs",
"parentId": "cmisbzwy3010ozfdd65q45k3k",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140221345A1;0218;1560195\",\"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\"}",
"molecule": {
"id": "jrx6ex5e04igi13pl4r6egcs",
"inchikey": "BYWDGTKESWRSML-UHFFFAOYSA-N",
"smiles": "NCC(O)CN1CCc2ccccc2C1"
},
"children": [
{
"id": "cmisbzwy4010tzfdd5z7jxq5v",
"routeId": "cmisbzwy2010nzfdd5viknlkb",
"moleculeId": "f8e2zb4tye7yqtxjpdjfu06c",
"parentId": "cmisbzwy3010qzfddkur35c27",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "f8e2zb4tye7yqtxjpdjfu06c",
"inchikey": "QGZKDVFQNNGYKY-UHFFFAOYSA-N",
"smiles": "N"
},
"children": []
},
{
"id": "cmisbzwy4010uzfddh6gyqhuz",
"routeId": "cmisbzwy2010nzfdd5viknlkb",
"moleculeId": "zu4h7idhtn7ra42dn573zxdb",
"parentId": "cmisbzwy3010qzfddkur35c27",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "zu4h7idhtn7ra42dn573zxdb",
"inchikey": "OBDIDGKANKNXDV-UHFFFAOYSA-N",
"smiles": "c1ccc2c(c1)CCN(CC1CO1)C2"
},
"children": []
}
]
}
]
}
}