Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)OCc1cc(Br)cc(CO)c1
InChiKey
LHFTYCKNEAJXEY-UHFFFAOYSA-N
Route Signature
1e66e41e0a5901194a6e7851a92bcd4a3659381f74894697d45c3412589380cb
Synthesis route with 4 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0afd01zi7qdd6f6as4d2",
"signature": "1e66e41e0a5901194a6e7851a92bcd4a3659381f74894697d45c3412589380cb",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisc0afd01zh7qdd7873vv2g",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-03058",
"moleculeId": "sn8zv5wslqfeu9xlqj8q5mq9",
"routeLength": 4,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "sn8zv5wslqfeu9xlqj8q5mq9",
"inchikey": "LHFTYCKNEAJXEY-UHFFFAOYSA-N",
"smiles": "CC(C)OCc1cc(Br)cc(CO)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0afd01zj7qddivg1er1r",
"routeId": "cmisc0afd01zi7qdd6f6as4d2",
"moleculeId": "sn8zv5wslqfeu9xlqj8q5mq9",
"parentId": null,
"reactionStepId": "n62xetum85gdcl6cynh6dup4",
"isLeaf": false,
"molecule": {
"id": "sn8zv5wslqfeu9xlqj8q5mq9",
"inchikey": "LHFTYCKNEAJXEY-UHFFFAOYSA-N",
"smiles": "CC(C)OCc1cc(Br)cc(CO)c1"
},
"reactionStep": {
"id": "n62xetum85gdcl6cynh6dup4",
"reactionHash": "32c385ae57e4f98a4a8fc37c0ec5c33c8114a43ae43660ad3b419a3c2fd81163",
"template": null,
"metadata": "{\"ID\":\"US20160145247A1;1429;1882404\",\"rsmi\":\"CC(C)(C)[Si](C)(C)[O:10][CH2:9][c:8]1[cH:7][c:6]([CH2:5][O:4][CH:2]([CH3:1])[CH3:3])[cH:14][c:12]([Br:13])[cH:11]1>C1CCOC1.CCCC[N+](CCCC)(CCCC)CCCC.F>[CH3:1][CH:2]([CH3:3])[O:4][CH2:5][c:6]1[cH:7][c:8]([CH2:9][OH:10])[cH:11][c:12]([Br:13])[cH:14]1\"}"
},
"children": [
{
"id": "cmisc0afd01zk7qdddao37d30",
"routeId": "cmisc0afd01zi7qdd6f6as4d2",
"moleculeId": "lt4s4nwn3pg5p0zddtfdongg",
"parentId": "cmisc0afd01zj7qddivg1er1r",
"reactionStepId": "f6mg6fz2cbdz76x8uiuqjizb",
"isLeaf": false,
"molecule": {
"id": "lt4s4nwn3pg5p0zddtfdongg",
"inchikey": "YMYLJRGNVCPIIK-UHFFFAOYSA-N",
"smiles": "CC(C)OCc1cc(Br)cc(CO[Si](C)(C)C(C)(C)C)c1"
},
"reactionStep": {
"id": "f6mg6fz2cbdz76x8uiuqjizb",
"reactionHash": "073d3ed25e0a9a7eff301d4a59243187e260cf6a8adc2d1fa0587ddbf4c80d64",
"template": null,
"metadata": "{\"ID\":\"US20160145247A1;1427;1882403\",\"rsmi\":\"Br[CH2:5][c:6]1[cH:7][c:8]([CH2:9][O:10][Si:11]([CH3:12])([CH3:13])[C:14]([CH3:15])([CH3:16])[CH3:17])[cH:18][c:19]([Br:20])[cH:21]1.[CH3:1][CH:2]([CH3:3])[OH:4]>CN(C)C=O.[HH].[Na+]>[CH3:1][CH:2]([CH3:3])[O:4][CH2:5][c:6]1[cH:7][c:8]([CH2:9][O:10][Si:11]([CH3:12])([CH3:13])[C:14]([CH3:15])([CH3:16])[CH3:17])[cH:18][c:19]([Br:20])[cH:21]1\"}"
},
"children": [
{
"id": "cmisc0afe01zl7qddf8azp6dt",
"routeId": "cmisc0afd01zi7qdd6f6as4d2",
"moleculeId": "h06axf9lvycvrz1uac8p6jbw",
"parentId": "cmisc0afd01zk7qdddao37d30",
"reactionStepId": "btogl4rrh4urzs8kelwljkhz",
"isLeaf": false,
"molecule": {
"id": "h06axf9lvycvrz1uac8p6jbw",
"inchikey": "HEABRIZJVOYUIA-UHFFFAOYSA-N",
"smiles": "CC(C)(C)[Si](C)(C)OCc1cc(Br)cc(CBr)c1"
},
"reactionStep": {
"id": "btogl4rrh4urzs8kelwljkhz",
"reactionHash": "6f7ba3df36a66b8afea820cf16109461317e9e9f2d7b93f5cb6f8c1109cf1c12",
"template": null,
"metadata": "{\"ID\":\"US20160145247A1;1425;1882402\",\"rsmi\":\"BrC(Br)(Br)[Br:17].O[CH2:16][c:15]1[cH:14][c:12]([Br:13])[cH:11][c:10]([CH2:9][O:8][Si:5]([C:2]([CH3:1])([CH3:3])[CH3:4])([CH3:6])[CH3:7])[cH:18]1>ClCCl.c1ccc(P(c2ccccc2)c2ccccc2)cc1>[CH3:1][C:2]([CH3:3])([CH3:4])[Si:5]([CH3:6])([CH3:7])[O:8][CH2:9][c:10]1[cH:11][c:12]([Br:13])[cH:14][c:15]([CH2:16][Br:17])[cH:18]1\"}"
},
"children": [
{
"id": "cmisc0afe01zn7qdd75856kml",
"routeId": "cmisc0afd01zi7qdd6f6as4d2",
"moleculeId": "gqpjuc094lyi4ogtblhkjyxy",
"parentId": "cmisc0afe01zl7qddf8azp6dt",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "gqpjuc094lyi4ogtblhkjyxy",
"inchikey": "HJUGFYREWKUQJT-UHFFFAOYSA-N",
"smiles": "BrC(Br)(Br)Br"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc0afe01zo7qdd3h4qyzop",
"routeId": "cmisc0afd01zi7qdd6f6as4d2",
"moleculeId": "wz83b7fyhyr16n0i5m4ezkyq",
"parentId": "cmisc0afe01zl7qddf8azp6dt",
"reactionStepId": "xhzwtifkrrhtiybmom6bqxj7",
"isLeaf": false,
"molecule": {
"id": "wz83b7fyhyr16n0i5m4ezkyq",
"inchikey": "SSLYCDHZLRFPLW-UHFFFAOYSA-N",
"smiles": "CC(C)(C)[Si](C)(C)OCc1cc(Br)cc(CO)c1"
},
"reactionStep": {
"id": "xhzwtifkrrhtiybmom6bqxj7",
"reactionHash": "1f7f329254e4e0a9449831958416feb87119de24b64aecc4191894ea72a12892",
"template": null,
"metadata": "{\"ID\":\"US20160145247A1;1423;1882401\",\"rsmi\":\"Cl[Si:5]([C:2]([CH3:1])([CH3:3])[CH3:4])([CH3:6])[CH3:7].[OH:8][CH2:9][c:10]1[cH:11][c:12]([CH2:13][OH:14])[cH:15][c:16]([Br:17])[cH:18]1>ClCCl.O.O.Cl.[Na+].c1c[nH]cn1>[CH3:1][C:2]([CH3:3])([CH3:4])[Si:5]([CH3:6])([CH3:7])[O:8][CH2:9][c:10]1[cH:11][c:12]([CH2:13][OH:14])[cH:15][c:16]([Br:17])[cH:18]1\"}"
},
"children": [
{
"id": "cmisc0afe01zp7qdd9ek4u2g5",
"routeId": "cmisc0afd01zi7qdd6f6as4d2",
"moleculeId": "h1vo910g8rsbwy8vzys4s9ee",
"parentId": "cmisc0afe01zo7qdd3h4qyzop",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "h1vo910g8rsbwy8vzys4s9ee",
"inchikey": "BCNZYOJHNLTNEZ-UHFFFAOYSA-N",
"smiles": "CC(C)(C)[Si](C)(C)Cl"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc0aff01zq7qddaj89bnf5",
"routeId": "cmisc0afd01zi7qdd6f6as4d2",
"moleculeId": "xn9i2vdkrx3bxzxgprh9hv24",
"parentId": "cmisc0afe01zo7qdd3h4qyzop",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "xn9i2vdkrx3bxzxgprh9hv24",
"inchikey": "IZWWAHXLUWAJRC-UHFFFAOYSA-N",
"smiles": "OCc1cc(Br)cc(CO)c1"
},
"reactionStep": null,
"children": []
}
]
}
]
},
{
"id": "cmisc0afe01zm7qdd51e6ym1s",
"routeId": "cmisc0afd01zi7qdd6f6as4d2",
"moleculeId": "guiq4uormtv4ipif7d8q3r7y",
"parentId": "cmisc0afd01zk7qdddao37d30",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "guiq4uormtv4ipif7d8q3r7y",
"inchikey": "KFZMGEQAYNKOFK-UHFFFAOYSA-N",
"smiles": "CC(C)O"
},
"reactionStep": null,
"children": []
}
]
}
]
}
}