Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Nc1ncnc2c1c(-c1ccc3c(c1)OC(c1ccccc1)=CC3)cn2[C@H]1C[C@@H](CN2CCS(=O)(=O)CC2)C1
InChiKey
PXXZPGFGDTVGOE-RZJSWYKGSA-N
Route Content Hash
ce1d98d4be5e9b3de54fcd6b9c7331c1b7f54ed1f81cd3a7f5b4cbc27720004c
Route Signature
a414fd9470e08bb4d57491f108ee3f3c3d8282fb86e2f661d82282df3531375d
Synthesis route with 2 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc07mh00cv5idd3yq4sd5k",
"signature": "a414fd9470e08bb4d57491f108ee3f3c3d8282fb86e2f661d82282df3531375d",
"contentHash": "ce1d98d4be5e9b3de54fcd6b9c7331c1b7f54ed1f81cd3a7f5b4cbc27720004c",
"length": 2,
"isConvergent": true
},
"target": {
"id": "cmisc07mg00cu5idd6tz3dipy",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-04082",
"moleculeId": "qdmdy848ga5e4r0aj1mi7hb4",
"routeLength": 2,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "qdmdy848ga5e4r0aj1mi7hb4",
"inchikey": "PXXZPGFGDTVGOE-RZJSWYKGSA-N",
"smiles": "Nc1ncnc2c1c(-c1ccc3c(c1)OC(c1ccccc1)=CC3)cn2[C@H]1C[C@@H](CN2CCS(=O)(=O)CC2)C1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc07mh00cw5iddi7p2be5y",
"routeId": "cmisc07mh00cv5idd3yq4sd5k",
"moleculeId": "qdmdy848ga5e4r0aj1mi7hb4",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120289501A1;0390;1298183\",\"rsmi\":\"Br[c:8]1[c:7]2[c:2]([NH2:1])[n:3][cH:4][n:5][c:6]2[n:26]([C@H:27]2[CH2:28][C@@H:29]([CH2:30][N:31]3[CH2:32][CH2:33][S:34](=[O:35])(=[O:36])[CH2:37][CH2:38]3)[CH2:39]2)[cH:25]1.CC1(C)OB([c:9]2[cH:10][cH:11][c:12]3[c:23]([cH:24]2)[O:22][C:15]([c:16]2[cH:17][cH:18][cH:19][cH:20][cH:21]2)=[CH:14][CH2:13]3)OC1(C)C>CN(C)C=O.O.O=C(O)O.O=P(O)(O)O.[K+].[K+].[K+].[Na+].[Na+].c1ccc([PH](c2ccccc2)(c2ccccc2)[Pd]([PH](c2ccccc2)(c2ccccc2)c2ccccc2)([PH](c2ccccc2)(c2ccccc2)c2ccccc2)[PH](c2ccccc2)(c2ccccc2)c2ccccc2)cc1>[NH2:1][c:2]1[n:3][cH:4][n:5][c:6]2[c:7]1[c:8](-[c:9]1[cH:10][cH:11][c:12]3[c:23]([cH:24]1)[O:22][C:15]([c:16]1[cH:17][cH:18][cH:19][cH:20][cH:21]1)=[CH:14][CH2:13]3)[cH:25][n:26]2[C@H:27]1[CH2:28][C@@H:29]([CH2:30][N:31]2[CH2:32][CH2:33][S:34](=[O:35])(=[O:36])[CH2:37][CH2:38]2)[CH2:39]1\"}",
"molecule": {
"id": "qdmdy848ga5e4r0aj1mi7hb4",
"inchikey": "PXXZPGFGDTVGOE-RZJSWYKGSA-N",
"smiles": "Nc1ncnc2c1c(-c1ccc3c(c1)OC(c1ccccc1)=CC3)cn2[C@H]1C[C@@H](CN2CCS(=O)(=O)CC2)C1"
},
"children": [
{
"id": "cmisc07mh00cx5idd3mcobnzm",
"routeId": "cmisc07mh00cv5idd3yq4sd5k",
"moleculeId": "xu3yhz0l1wi3yhec70jrqj36",
"parentId": "cmisc07mh00cw5iddi7p2be5y",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120289501A1;0249;1298126\",\"rsmi\":\"Br[c:6]1[cH:7][cH:8][c:9]2[c:20]([cH:21]1)[O:19][C:12]([c:13]1[cH:14][cH:15][cH:16][cH:17][cH:18]1)=[CH:11][CH2:10]2.CC1(C)OB([B:5]2[O:4][C:2]([CH3:1])([CH3:3])[C:23]([CH3:24])([CH3:25])[O:22]2)OC1(C)C>CC(=O)O.CN(C)C=O.[K+]>[CH3:1][C:2]1([CH3:3])[O:4][B:5]([c:6]2[cH:7][cH:8][c:9]3[c:20]([cH:21]2)[O:19][C:12]([c:13]2[cH:14][cH:15][cH:16][cH:17][cH:18]2)=[CH:11][CH2:10]3)[O:22][C:23]1([CH3:24])[CH3:25]\"}",
"molecule": {
"id": "xu3yhz0l1wi3yhec70jrqj36",
"inchikey": "UKFXXJWJPKHOGD-UHFFFAOYSA-N",
"smiles": "CC1(C)OB(c2ccc3c(c2)OC(c2ccccc2)=CC3)OC1(C)C"
},
"children": [
{
"id": "cmisc07mi00cz5iddoqkpbojo",
"routeId": "cmisc07mh00cv5idd3yq4sd5k",
"moleculeId": "jznbpnzur5acpt6ar4ucmrzu",
"parentId": "cmisc07mh00cx5idd3mcobnzm",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "jznbpnzur5acpt6ar4ucmrzu",
"inchikey": "SLXSPCHKDVVJQC-UHFFFAOYSA-N",
"smiles": "Brc1ccc2c(c1)OC(c1ccccc1)=CC2"
},
"children": []
},
{
"id": "cmisc07mi00d05iddha1ibv5u",
"routeId": "cmisc07mh00cv5idd3yq4sd5k",
"moleculeId": "i3n48q7plwaq0oz9th5dsywf",
"parentId": "cmisc07mh00cx5idd3mcobnzm",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "i3n48q7plwaq0oz9th5dsywf",
"inchikey": "IPWKHHSGDUIRAH-UHFFFAOYSA-N",
"smiles": "CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C"
},
"children": []
}
]
},
{
"id": "cmisc07mi00cy5idd79uh7uar",
"routeId": "cmisc07mh00cv5idd3yq4sd5k",
"moleculeId": "i177aqgoqontkyao79dvynly",
"parentId": "cmisc07mh00cw5iddi7p2be5y",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120289501A1;0260;1298131\",\"rsmi\":\"Cl[c:2]1[n:3][cH:4][n:5][c:6]2[c:7]1[c:8]([Br:9])[cH:10][n:11]2[C@H:12]1[CH2:13][C@@H:14]([CH2:15][N:16]2[CH2:17][CH2:18][S:19](=[O:20])(=[O:21])[CH2:22][CH2:23]2)[CH2:24]1.[NH3:1]>C1COCCO1.O>[NH2:1][c:2]1[n:3][cH:4][n:5][c:6]2[c:7]1[c:8]([Br:9])[cH:10][n:11]2[C@H:12]1[CH2:13][C@@H:14]([CH2:15][N:16]2[CH2:17][CH2:18][S:19](=[O:20])(=[O:21])[CH2:22][CH2:23]2)[CH2:24]1\"}",
"molecule": {
"id": "i177aqgoqontkyao79dvynly",
"inchikey": "HENMNOOOBNVJGT-PHIMTYICSA-N",
"smiles": "Nc1ncnc2c1c(Br)cn2[C@H]1C[C@@H](CN2CCS(=O)(=O)CC2)C1"
},
"children": [
{
"id": "cmisc07mi00d15idddfj3qfi5",
"routeId": "cmisc07mh00cv5idd3yq4sd5k",
"moleculeId": "f8e2zb4tye7yqtxjpdjfu06c",
"parentId": "cmisc07mi00cy5idd79uh7uar",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "f8e2zb4tye7yqtxjpdjfu06c",
"inchikey": "QGZKDVFQNNGYKY-UHFFFAOYSA-N",
"smiles": "N"
},
"children": []
},
{
"id": "cmisc07mi00d25idd4wwx8i51",
"routeId": "cmisc07mh00cv5idd3yq4sd5k",
"moleculeId": "bkvyp5y79t2esev0xrnxdc3f",
"parentId": "cmisc07mi00cy5idd79uh7uar",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "bkvyp5y79t2esev0xrnxdc3f",
"inchikey": "LKAFAZPZBINVMF-PHIMTYICSA-N",
"smiles": "O=S1(=O)CCN(C[C@H]2C[C@@H](n3cc(Br)c4c(Cl)ncnc43)C2)CC1"
},
"children": []
}
]
}
]
}
}