Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)(C)[Si](C)(C)Oc1ccc(B(O)O)cc1C1CCCCC1
InChiKey
JJDDAAYPTNCTTG-UHFFFAOYSA-N
Route Signature
aca1c88ca8ff48e3e9041f383dd26a07d67d1a442764017c55225286a3836a7b
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzzvl00u019ddosnaflo6",
"signature": "aca1c88ca8ff48e3e9041f383dd26a07d67d1a442764017c55225286a3836a7b",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisc0cu100j9a8dd7my4bwg0",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-07562",
"moleculeId": "vkdxtdvql26zowngynim0a76",
"routeLength": 3,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "vkdxtdvql26zowngynim0a76",
"inchikey": "JJDDAAYPTNCTTG-UHFFFAOYSA-N",
"smiles": "CC(C)(C)[Si](C)(C)Oc1ccc(B(O)O)cc1C1CCCCC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzzvl00u119ddiy1554w6",
"routeId": "cmisbzzvl00u019ddosnaflo6",
"moleculeId": "vkdxtdvql26zowngynim0a76",
"parentId": null,
"reactionStepId": "is05o9w0w9zjpkw1z8nz2x8s",
"isLeaf": false,
"molecule": {
"id": "vkdxtdvql26zowngynim0a76",
"inchikey": "JJDDAAYPTNCTTG-UHFFFAOYSA-N",
"smiles": "CC(C)(C)[Si](C)(C)Oc1ccc(B(O)O)cc1C1CCCCC1"
},
"reactionStep": {
"id": "is05o9w0w9zjpkw1z8nz2x8s",
"reactionHash": "e3d7781a44578fa1db5a1559c43d524e4976d47f4d95eb9a3d3247208e3b19c8",
"template": null,
"metadata": "{\"ID\":\"US20050014767A1;0434;221257\",\"rsmi\":\"Br[c:18]1[cH:17][c:10]([CH:11]2[CH2:12][CH2:13][CH2:14][CH2:15][CH2:16]2)[c:9]([O:8][Si:5]([C:2]([CH3:1])([CH3:3])[CH3:4])([CH3:6])[CH3:7])[cH:23][cH:22]1.CC(C)O[B:19]([O:20]C(C)C)[O:21]C(C)C>C1CCOC1.[Li]CCCC>[CH3:1][C:2]([CH3:3])([CH3:4])[Si:5]([CH3:6])([CH3:7])[O:8][c:9]1[c:10]([CH:11]2[CH2:12][CH2:13][CH2:14][CH2:15][CH2:16]2)[cH:17][c:18]([B:19]([OH:20])[OH:21])[cH:22][cH:23]1\"}"
},
"children": [
{
"id": "cmisbzzvl00u219ddmqc2v516",
"routeId": "cmisbzzvl00u019ddosnaflo6",
"moleculeId": "y30hzjh1pxis4915m8o74kqy",
"parentId": "cmisbzzvl00u119ddiy1554w6",
"reactionStepId": "mc3rqgp1y1abqujz8ap4duyy",
"isLeaf": false,
"molecule": {
"id": "y30hzjh1pxis4915m8o74kqy",
"inchikey": "WBBBVRSLQBKRTD-UHFFFAOYSA-N",
"smiles": "CC(C)(C)[Si](C)(C)Oc1ccc(Br)cc1C1CCCCC1"
},
"reactionStep": {
"id": "mc3rqgp1y1abqujz8ap4duyy",
"reactionHash": "6dcc90a5c3e6b7d7787235ad282352c9963ef4717f0055f864ceb99a4b8147de",
"template": null,
"metadata": "{\"ID\":\"US20050014767A1;0436;221258\",\"rsmi\":\"Cl[Si:5]([C:2]([CH3:1])([CH3:3])[CH3:4])([CH3:6])[CH3:7].[OH:8][c:9]1[c:10]([CH:11]2[CH2:12][CH2:13][CH2:14][CH2:15][CH2:16]2)[cH:17][c:18]([Br:19])[cH:20][cH:21]1>CCN(CC)CC.ClCCl>[CH3:1][C:2]([CH3:3])([CH3:4])[Si:5]([CH3:6])([CH3:7])[O:8][c:9]1[c:10]([CH:11]2[CH2:12][CH2:13][CH2:14][CH2:15][CH2:16]2)[cH:17][c:18]([Br:19])[cH:20][cH:21]1\"}"
},
"children": [
{
"id": "cmisbzzvm00u419ddwvkn75mg",
"routeId": "cmisbzzvl00u019ddosnaflo6",
"moleculeId": "h1vo910g8rsbwy8vzys4s9ee",
"parentId": "cmisbzzvl00u219ddmqc2v516",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "h1vo910g8rsbwy8vzys4s9ee",
"inchikey": "BCNZYOJHNLTNEZ-UHFFFAOYSA-N",
"smiles": "CC(C)(C)[Si](C)(C)Cl"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzzvm00u519ddbk6mi67o",
"routeId": "cmisbzzvl00u019ddosnaflo6",
"moleculeId": "zq99a0t1xx3aiw1clk4tc9fm",
"parentId": "cmisbzzvl00u219ddmqc2v516",
"reactionStepId": "cs27wxdsj4tfdnydowim91mu",
"isLeaf": false,
"molecule": {
"id": "zq99a0t1xx3aiw1clk4tc9fm",
"inchikey": "QQVRKOIEEIGPMK-UHFFFAOYSA-N",
"smiles": "Oc1ccc(Br)cc1C1CCCCC1"
},
"reactionStep": {
"id": "cs27wxdsj4tfdnydowim91mu",
"reactionHash": "c87f2dddf6b39e3b854e7016047c9587b41c9a95d6376271ed9d1675c30072bb",
"template": null,
"metadata": "{\"ID\":\"US20050014767A1;0438;221259\",\"rsmi\":\"[BrH:12].[OH:1][c:2]1[c:3]([CH:4]2[CH2:5][CH2:6][CH2:7][CH2:8][CH2:9]2)[cH:10][cH:11][cH:13][cH:14]1>ClCCl.Br.Br.c1ccncc1.c1ccncc1.c1ccncc1>[OH:1][c:2]1[c:3]([CH:4]2[CH2:5][CH2:6][CH2:7][CH2:8][CH2:9]2)[cH:10][c:11]([Br:12])[cH:13][cH:14]1\"}"
},
"children": [
{
"id": "cmisbzzvm00u619ddeys08o2f",
"routeId": "cmisbzzvl00u019ddosnaflo6",
"moleculeId": "drktij7mo22reftheexe6y48",
"parentId": "cmisbzzvm00u519ddbk6mi67o",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "drktij7mo22reftheexe6y48",
"inchikey": "CPELXLSAUQHCOX-UHFFFAOYSA-N",
"smiles": "Br"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzzvm00u719ddwcdd8lub",
"routeId": "cmisbzzvl00u019ddosnaflo6",
"moleculeId": "ghjn4hhvccj7v4f60f852ugo",
"parentId": "cmisbzzvm00u519ddbk6mi67o",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "ghjn4hhvccj7v4f60f852ugo",
"inchikey": "MVRPPTGLVPEMPI-UHFFFAOYSA-N",
"smiles": "Oc1ccccc1C1CCCCC1"
},
"reactionStep": null,
"children": []
}
]
}
]
},
{
"id": "cmisbzzvm00u319dd8pj83gle",
"routeId": "cmisbzzvl00u019ddosnaflo6",
"moleculeId": "dtju5e0s1obamr94c3pfvryl",
"parentId": "cmisbzzvl00u119ddiy1554w6",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "dtju5e0s1obamr94c3pfvryl",
"inchikey": "NHDIQVFFNDKAQU-UHFFFAOYSA-N",
"smiles": "CC(C)OB(OC(C)C)OC(C)C"
},
"reactionStep": null,
"children": []
}
]
}
}