Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
BrCc1cc2c(cc1I)CCC2
InChiKey
PJRMURDIXTXDMV-UHFFFAOYSA-N
Route Content Hash
9c1a5344f4dcfed6672304e3d200ebb24a5d528e854905c4910b6c1fe5bcf765
Route Signature
c644ff6815dad1f2f2d4ffa4fdb2e52ec7fba80d0195fa80bf88f900279a894c
Synthesis route with 4 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0a8x01b47qdd62upwepk",
"signature": "c644ff6815dad1f2f2d4ffa4fdb2e52ec7fba80d0195fa80bf88f900279a894c",
"contentHash": "9c1a5344f4dcfed6672304e3d200ebb24a5d528e854905c4910b6c1fe5bcf765",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisc0a8x01b37qdd9new5ub4",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-03230",
"moleculeId": "m3aozsfem0iyewjglruf08du",
"routeLength": 4,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "m3aozsfem0iyewjglruf08du",
"inchikey": "PJRMURDIXTXDMV-UHFFFAOYSA-N",
"smiles": "BrCc1cc2c(cc1I)CCC2"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0a8y01b57qddsowrd0r1",
"routeId": "cmisc0a8x01b47qdd62upwepk",
"moleculeId": "m3aozsfem0iyewjglruf08du",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090042892A1;0197;666397\",\"rsmi\":\"BrC(Br)(Br)[Br:1].O[CH2:2][c:3]1[c:4]([I:5])[cH:6][c:7]2[c:11]([cH:12]1)[CH2:10][CH2:9][CH2:8]2>ClCCl.c1ccc(P(c2ccccc2)c2ccccc2)cc1>[Br:1][CH2:2][c:3]1[c:4]([I:5])[cH:6][c:7]2[c:11]([cH:12]1)[CH2:10][CH2:9][CH2:8]2\"}",
"molecule": {
"id": "m3aozsfem0iyewjglruf08du",
"inchikey": "PJRMURDIXTXDMV-UHFFFAOYSA-N",
"smiles": "BrCc1cc2c(cc1I)CCC2"
},
"children": [
{
"id": "cmisc0a8y01b67qddef38ar29",
"routeId": "cmisc0a8x01b47qdd62upwepk",
"moleculeId": "gqpjuc094lyi4ogtblhkjyxy",
"parentId": "cmisc0a8y01b57qddsowrd0r1",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "gqpjuc094lyi4ogtblhkjyxy",
"inchikey": "HJUGFYREWKUQJT-UHFFFAOYSA-N",
"smiles": "BrC(Br)(Br)Br"
},
"children": []
},
{
"id": "cmisc0a8y01b77qddec5xe7kz",
"routeId": "cmisc0a8x01b47qdd62upwepk",
"moleculeId": "xomnqd5g3q1j1eh34cmpxy1i",
"parentId": "cmisc0a8y01b57qddsowrd0r1",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090042892A1;0196;666396\",\"rsmi\":\"[O:1]=[CH:2][c:3]1[c:4]([I:5])[cH:6][c:7]2[c:11]([cH:12]1)[CH2:10][CH2:9][CH2:8]2>CCO.B.[Na+]>[OH:1][CH2:2][c:3]1[c:4]([I:5])[cH:6][c:7]2[c:11]([cH:12]1)[CH2:10][CH2:9][CH2:8]2\"}",
"molecule": {
"id": "xomnqd5g3q1j1eh34cmpxy1i",
"inchikey": "IEFBALKIPBMNLJ-UHFFFAOYSA-N",
"smiles": "OCc1cc2c(cc1I)CCC2"
},
"children": [
{
"id": "cmisc0a8y01b87qddvckpg3e9",
"routeId": "cmisc0a8x01b47qdd62upwepk",
"moleculeId": "necglgrw152mysoy7erew1nc",
"parentId": "cmisc0a8y01b77qddec5xe7kz",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090042892A1;0195;666395\",\"rsmi\":\"CC[O:1]CC.N#[C:2][c:3]1[c:4]([I:5])[cH:6][c:7]2[c:11]([cH:12]1)[CH2:10][CH2:9][CH2:8]2>CC(C)C[Al+]CC(C)C.Cc1ccccc1.Cl.ClCCl.[HH]>[O:1]=[CH:2][c:3]1[c:4]([I:5])[cH:6][c:7]2[c:11]([cH:12]1)[CH2:10][CH2:9][CH2:8]2\"}",
"molecule": {
"id": "necglgrw152mysoy7erew1nc",
"inchikey": "PKAQAXNIHDQSQK-UHFFFAOYSA-N",
"smiles": "O=Cc1cc2c(cc1I)CCC2"
},
"children": [
{
"id": "cmisc0a8y01b97qddzoqbxm34",
"routeId": "cmisc0a8x01b47qdd62upwepk",
"moleculeId": "tqh4n4ksxrw7skfnmvsimete",
"parentId": "cmisc0a8y01b87qddvckpg3e9",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "tqh4n4ksxrw7skfnmvsimete",
"inchikey": "RTZKZFJDLAIYFH-UHFFFAOYSA-N",
"smiles": "CCOCC"
},
"children": []
},
{
"id": "cmisc0a8y01ba7qdddgqrqpl0",
"routeId": "cmisc0a8x01b47qdd62upwepk",
"moleculeId": "zau5xt60ysqrlhv4qjt8fh5x",
"parentId": "cmisc0a8y01b87qddvckpg3e9",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090042892A1;0194;666394\",\"rsmi\":\"N[c:4]1[c:3]([C:2]#[N:1])[cH:12][c:11]2[c:7]([cH:6]1)[CH2:8][CH2:9][CH2:10]2.[IH:5]>CC(C)CCON=O.ClC(Cl)Cl>[N:1]#[C:2][c:3]1[c:4]([I:5])[cH:6][c:7]2[c:11]([cH:12]1)[CH2:10][CH2:9][CH2:8]2\"}",
"molecule": {
"id": "zau5xt60ysqrlhv4qjt8fh5x",
"inchikey": "HICNOCKZXXMCJF-UHFFFAOYSA-N",
"smiles": "N#Cc1cc2c(cc1I)CCC2"
},
"children": [
{
"id": "cmisc0a8y01bb7qdd5bu2weqi",
"routeId": "cmisc0a8x01b47qdd62upwepk",
"moleculeId": "s107gvlc4pzztfirosic0o7c",
"parentId": "cmisc0a8y01ba7qdddgqrqpl0",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "s107gvlc4pzztfirosic0o7c",
"inchikey": "XMBWDFGMSWQBCA-UHFFFAOYSA-N",
"smiles": "I"
},
"children": []
},
{
"id": "cmisc0a8y01bc7qddi8t7suxd",
"routeId": "cmisc0a8x01b47qdd62upwepk",
"moleculeId": "gdfufu9uj40th5609vhs2kbe",
"parentId": "cmisc0a8y01ba7qdddgqrqpl0",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "gdfufu9uj40th5609vhs2kbe",
"inchikey": "RQPYPIRQBCSWBU-UHFFFAOYSA-N",
"smiles": "N#Cc1cc2c(cc1N)CCC2"
},
"children": []
}
]
}
]
}
]
}
]
}
}