Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CS(=O)(=O)c1cc(N=C=O)ccc1OC(F)(F)F
InChiKey
GPFKGRJQKJFFFJ-UHFFFAOYSA-N
Route Signature
e62d552219caca57f827c296846343fa1cced7d043c78fb40425bdd82db10aba
Synthesis route with 5 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc00h4035s19ddxyiai7xr",
"signature": "e62d552219caca57f827c296846343fa1cced7d043c78fb40425bdd82db10aba",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisc0d6z021ta8dd5mk6d72r",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-01429",
"moleculeId": "qm35rhlajufddyreqwexrwjk",
"routeLength": 5,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "qm35rhlajufddyreqwexrwjk",
"inchikey": "GPFKGRJQKJFFFJ-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)c1cc(N=C=O)ccc1OC(F)(F)F"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 2
},
"rootNode": {
"id": "cmisc00h5035t19dd5yr9ea3u",
"routeId": "cmisc00h4035s19ddxyiai7xr",
"moleculeId": "qm35rhlajufddyreqwexrwjk",
"parentId": null,
"reactionStepId": "sdazacwpthktaixmvhaa9jrp",
"isLeaf": false,
"molecule": {
"id": "qm35rhlajufddyreqwexrwjk",
"inchikey": "GPFKGRJQKJFFFJ-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)c1cc(N=C=O)ccc1OC(F)(F)F"
},
"reactionStep": {
"id": "sdazacwpthktaixmvhaa9jrp",
"reactionHash": "63b0b35fb0cb42d1a9cf74108e7472ab1eaa1ebe063e92f009185c224e64d407",
"template": null,
"metadata": "{\"ID\":\"US20040024045A1;0644;131224\",\"rsmi\":\"ClC(Cl)(Cl)O[C:16](Cl)=[O:17].[CH3:1][S:2](=[O:3])(=[O:4])[c:5]1[c:6]([O:7][C:8]([F:9])([F:10])[F:11])[cH:12][cH:13][c:14]([NH2:15])[cH:18]1>CCOC(C)=O.Cc1ccccc1.Cl>[CH3:1][S:2](=[O:3])(=[O:4])[c:5]1[c:6]([O:7][C:8]([F:9])([F:10])[F:11])[cH:12][cH:13][c:14]([N:15]=[C:16]=[O:17])[cH:18]1\"}"
},
"children": [
{
"id": "cmisc00h5035u19dd27452u5z",
"routeId": "cmisc00h4035s19ddxyiai7xr",
"moleculeId": "ruwz5wojx134pu4vz91kdvxd",
"parentId": "cmisc00h5035t19dd5yr9ea3u",
"reactionStepId": "ndrm6ot5d9bweh3i26cdg63h",
"isLeaf": false,
"molecule": {
"id": "ruwz5wojx134pu4vz91kdvxd",
"inchikey": "QAMMWBSPBYQENI-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)c1cc(N)ccc1OC(F)(F)F"
},
"reactionStep": {
"id": "ndrm6ot5d9bweh3i26cdg63h",
"reactionHash": "b3b701617217e78370c37a1c18c3b085204db85d99ebc23fca153dcdc4fbd495",
"template": null,
"metadata": "{\"ID\":\"US20040024045A1;0641;131223\",\"rsmi\":\"O=[N+:15]([O-])[c:14]1[cH:13][cH:12][c:6]([O:7][C:8]([F:9])([F:10])[F:11])[c:5]([S:2]([CH3:1])(=[O:3])=[O:4])[cH:16]1>CO.[H][H].[Pd]>[CH3:1][S:2](=[O:3])(=[O:4])[c:5]1[c:6]([O:7][C:8]([F:9])([F:10])[F:11])[cH:12][cH:13][c:14]([NH2:15])[cH:16]1\"}"
},
"children": [
{
"id": "cmisc00h5035w19dd8f877jof",
"routeId": "cmisc00h4035s19ddxyiai7xr",
"moleculeId": "l79lnurl0zu0u5e0rnudquq0",
"parentId": "cmisc00h5035u19dd27452u5z",
"reactionStepId": "pgixyngttnqnqgfowc2wkd62",
"isLeaf": false,
"molecule": {
"id": "l79lnurl0zu0u5e0rnudquq0",
"inchikey": "ONZHBTNRLCUDOJ-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)c1cc([N+](=O)[O-])ccc1OC(F)(F)F"
},
"reactionStep": {
"id": "pgixyngttnqnqgfowc2wkd62",
"reactionHash": "328cc332d402da32c92ea5da95c0ddce93d90b6572f54508e59c5ef52dd2da33",
"template": null,
"metadata": "{\"ID\":\"US20040024045A1;0638;131222\",\"rsmi\":\"O[N+:15](=[O:16])[O-:17].[CH3:1][S:2](=[O:3])(=[O:4])[c:5]1[c:6]([O:7][C:8]([F:9])([F:10])[F:11])[cH:12][cH:13][cH:14][cH:18]1>O=S(=O)(O)O>[CH3:1][S:2](=[O:3])(=[O:4])[c:5]1[c:6]([O:7][C:8]([F:9])([F:10])[F:11])[cH:12][cH:13][c:14]([N+:15](=[O:16])[O-:17])[cH:18]1\"}"
},
"children": [
{
"id": "cmisc00h6035x19ddaepsi7hd",
"routeId": "cmisc00h4035s19ddxyiai7xr",
"moleculeId": "wcbbkcnbgczxf1fares6uiji",
"parentId": "cmisc00h5035w19dd8f877jof",
"reactionStepId": "sqphpaj3gqh49k4ffw9b2d4p",
"isLeaf": false,
"molecule": {
"id": "wcbbkcnbgczxf1fares6uiji",
"inchikey": "JXUXKCFRJOMFJG-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)c1ccccc1OC(F)(F)F"
},
"reactionStep": {
"id": "sqphpaj3gqh49k4ffw9b2d4p",
"reactionHash": "2e816e7189931b76af1534d090c61459b541cf96986d952436d250413cdd7f77",
"template": null,
"metadata": "{\"ID\":\"US20040024045A1;0635;131221\",\"rsmi\":\"Clc1cccc(C(O[OH:3])=[O:4])c1.[CH3:1][S:2][c:5]1[c:6]([O:7][C:8]([F:9])([F:10])[F:11])[cH:12][cH:13][cH:14][cH:15]1>ClCCl.[Na+].O>[CH3:1][S:2](=[O:3])(=[O:4])[c:5]1[c:6]([O:7][C:8]([F:9])([F:10])[F:11])[cH:12][cH:13][cH:14][cH:15]1\"}"
},
"children": [
{
"id": "cmisc00h6035z19ddx3t35ow5",
"routeId": "cmisc00h4035s19ddxyiai7xr",
"moleculeId": "dxjfcprzh05mxnpl08s002ds",
"parentId": "cmisc00h6035x19ddaepsi7hd",
"reactionStepId": "t2602s6ryc3bja0s8gj7xj9z",
"isLeaf": false,
"molecule": {
"id": "dxjfcprzh05mxnpl08s002ds",
"inchikey": "BCFJOHXNQBSTPQ-UHFFFAOYSA-N",
"smiles": "CSc1ccccc1OC(F)(F)F"
},
"reactionStep": {
"id": "t2602s6ryc3bja0s8gj7xj9z",
"reactionHash": "99d1c5995fadeb911880bbfedb85c5a56fd5e68126ecf8efa7e0e140fa985078",
"template": null,
"metadata": "{\"ID\":\"US20040024045A1;0634;131220\",\"rsmi\":\"I[CH3:1].[SH:2][c:3]1[c:4]([O:5][C:6]([F:7])([F:8])[F:9])[cH:10][cH:11][cH:12][cH:13]1>CN(C)C=O.O.O=C(O)O.[K+].[K+]>[CH3:1][S:2][c:3]1[c:4]([O:5][C:6]([F:7])([F:8])[F:9])[cH:10][cH:11][cH:12][cH:13]1\"}"
},
"children": [
{
"id": "cmisc00h6036119ddnkx4szd7",
"routeId": "cmisc00h4035s19ddxyiai7xr",
"moleculeId": "qfctl7qc4jcrfmkz2e4estin",
"parentId": "cmisc00h6035z19ddx3t35ow5",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "qfctl7qc4jcrfmkz2e4estin",
"inchikey": "INQOMBQAUSQDDS-UHFFFAOYSA-N",
"smiles": "CI"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc00h6036219ddvyq6r20x",
"routeId": "cmisc00h4035s19ddxyiai7xr",
"moleculeId": "kh18042fmepbs5ma2yedwppj",
"parentId": "cmisc00h6035z19ddx3t35ow5",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "kh18042fmepbs5ma2yedwppj",
"inchikey": "CIIRSPLZNQRPGX-UHFFFAOYSA-N",
"smiles": "FC(F)(F)Oc1ccccc1S"
},
"reactionStep": null,
"children": []
}
]
},
{
"id": "cmisc00h6036019ddek1axz1c",
"routeId": "cmisc00h4035s19ddxyiai7xr",
"moleculeId": "zjl0gr3hld2oe06tv2vsuso6",
"parentId": "cmisc00h6035x19ddaepsi7hd",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "zjl0gr3hld2oe06tv2vsuso6",
"inchikey": "NHQDETIJWKXCTC-UHFFFAOYSA-N",
"smiles": "O=C(OO)c1cccc(Cl)c1"
},
"reactionStep": null,
"children": []
}
]
},
{
"id": "cmisc00h6035y19ddhddb42zb",
"routeId": "cmisc00h4035s19ddxyiai7xr",
"moleculeId": "bcsdom55ez96hdb4wx880j7s",
"parentId": "cmisc00h5035w19dd8f877jof",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "bcsdom55ez96hdb4wx880j7s",
"inchikey": "GRYLNZFGIOXLOG-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])O"
},
"reactionStep": null,
"children": []
}
]
}
]
},
{
"id": "cmisc00h5035v19ddqp9gboku",
"routeId": "cmisc00h4035s19ddxyiai7xr",
"moleculeId": "jx7h9l9zz68icr64dbq7puq7",
"parentId": "cmisc00h5035t19dd5yr9ea3u",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "jx7h9l9zz68icr64dbq7puq7",
"inchikey": "HCUYBXPSSCRKRF-UHFFFAOYSA-N",
"smiles": "O=C(Cl)OC(Cl)(Cl)Cl"
},
"reactionStep": null,
"children": []
}
]
}
}