Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=C1N(CCC2CC2)c2ccccc2C1(CO)c1cc2c(cc1O)OCO2
InChiKey
HQQJBHRKYYHYOG-UHFFFAOYSA-N
Route Content Hash
2a5a982e774736bfe30674898e122cda341352238ce3c2936e7e789afc6b5fe5
Route Signature
aa18143890b2fe9a9a939e5d8c99ed30eb8d6711e0721a3d74271135a5ce9881
Synthesis route with 4 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc083x024z5idd15xdwmh6",
"signature": "aa18143890b2fe9a9a939e5d8c99ed30eb8d6711e0721a3d74271135a5ce9881",
"contentHash": "2a5a982e774736bfe30674898e122cda341352238ce3c2936e7e789afc6b5fe5",
"length": 4,
"isConvergent": true
},
"target": {
"id": "cmisc083x024y5iddmmgd3tx3",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-00644",
"moleculeId": "puo4jk9egvkdjwq3o480nbj7",
"routeLength": 4,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "puo4jk9egvkdjwq3o480nbj7",
"inchikey": "HQQJBHRKYYHYOG-UHFFFAOYSA-N",
"smiles": "O=C1N(CCC2CC2)c2ccccc2C1(CO)c1cc2c(cc1O)OCO2"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc083y02505iddhf0uyt2o",
"routeId": "cmisc083x024z5idd15xdwmh6",
"moleculeId": "puo4jk9egvkdjwq3o480nbj7",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100173967A1;1807;911139\",\"rsmi\":\"CCCCCN1c2cccc(Br)c2C(c2cc3c(cc2O)OCO3)[C:16]1=[O:17].[O:1]=[C:2]1[N:3]([CH2:4][CH2:5][CH:6]2[CH2:7][CH2:8]2)[c:9]2[cH:10][cH:11][cH:12][cH:13][c:14]2[CH:15]1[c:18]1[cH:19][c:20]2[c:21]([cH:22][c:23]1[OH:24])[O:25][CH2:26][O:27]2>>[O:1]=[C:2]1[N:3]([CH2:4][CH2:5][CH:6]2[CH2:7][CH2:8]2)[c:9]2[cH:10][cH:11][cH:12][cH:13][c:14]2[C:15]1([CH2:16][OH:17])[c:18]1[cH:19][c:20]2[c:21]([cH:22][c:23]1[OH:24])[O:25][CH2:26][O:27]2\"}",
"molecule": {
"id": "puo4jk9egvkdjwq3o480nbj7",
"inchikey": "HQQJBHRKYYHYOG-UHFFFAOYSA-N",
"smiles": "O=C1N(CCC2CC2)c2ccccc2C1(CO)c1cc2c(cc1O)OCO2"
},
"children": [
{
"id": "cmisc083y02515iddijekpd8g",
"routeId": "cmisc083x024z5idd15xdwmh6",
"moleculeId": "epjuzdlbzxhtnesi12tsvrii",
"parentId": "cmisc083y02505iddhf0uyt2o",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100173967A1;1802;911134\",\"rsmi\":\"O[C:9]1([c:10]2[cH:11][c:12]3[c:13]([cH:14][c:15]2[OH:16])[O:17][CH2:18][O:19]3)[C:7](=[O:8])[N:6]([CH2:5][CH2:4][CH2:3][CH2:2][CH3:1])[c:26]2[c:20]1[c:21]([Br:22])[cH:23][cH:24][cH:25]2>CC[SiH](CC)CC.ClCCl.O=C(O)C(F)(F)F>[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][N:6]1[C:7](=[O:8])[CH:9]([c:10]2[cH:11][c:12]3[c:13]([cH:14][c:15]2[OH:16])[O:17][CH2:18][O:19]3)[c:20]2[c:21]([Br:22])[cH:23][cH:24][cH:25][c:26]21\"}",
"molecule": {
"id": "epjuzdlbzxhtnesi12tsvrii",
"inchikey": "JXQYISCRXLWTIT-UHFFFAOYSA-N",
"smiles": "CCCCCN1C(=O)C(c2cc3c(cc2O)OCO3)c2c(Br)cccc21"
},
"children": [
{
"id": "cmisc083y02535iddiiudyksk",
"routeId": "cmisc083x024z5idd15xdwmh6",
"moleculeId": "e56sp6fe0u99xns18jwd2ewx",
"parentId": "cmisc083y02515iddijekpd8g",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "e56sp6fe0u99xns18jwd2ewx",
"inchikey": "HSUFBDJBSKYMHP-UHFFFAOYSA-N",
"smiles": "CCCCCN1C(=O)C(O)(c2cc3c(cc2O)OCO3)c2c(Br)cccc21"
},
"children": []
}
]
},
{
"id": "cmisc083y02525idd0c05b0n4",
"routeId": "cmisc083x024z5idd15xdwmh6",
"moleculeId": "u7b7w47z7azpustpk0eb0x6c",
"parentId": "cmisc083y02505iddhf0uyt2o",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100173967A1;1806;911138\",\"rsmi\":\"O[C:3]1([c:4]2[cH:5][c:6]3[c:7]([cH:8][c:9]2[OH:10])[O:11][CH2:12][O:13]3)[C:2](=[O:1])[N:20]([CH2:21][CH2:22][CH:23]2[CH2:24][CH2:25]2)[c:19]2[c:14]1[cH:15][cH:16][cH:17][cH:18]2>CC[SiH](CC)CC.ClCCl.O=C(O)C(F)(F)F>[O:1]=[C:2]1[CH:3]([c:4]2[cH:5][c:6]3[c:7]([cH:8][c:9]2[OH:10])[O:11][CH2:12][O:13]3)[c:14]2[cH:15][cH:16][cH:17][cH:18][c:19]2[N:20]1[CH2:21][CH2:22][CH:23]1[CH2:24][CH2:25]1\"}",
"molecule": {
"id": "u7b7w47z7azpustpk0eb0x6c",
"inchikey": "NIVXCHYFVNCVLO-UHFFFAOYSA-N",
"smiles": "O=C1C(c2cc3c(cc2O)OCO3)c2ccccc2N1CCC1CC1"
},
"children": [
{
"id": "cmisc083y02545iddwluutmby",
"routeId": "cmisc083x024z5idd15xdwmh6",
"moleculeId": "v24w968e65m8y7kl8bsgbjpj",
"parentId": "cmisc083y02525idd0c05b0n4",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100173967A1;1805;911137\",\"rsmi\":\"[O:1]=[C:2]1[N:3]([CH2:4][CH2:5][CH:6]2[CH2:7][CH2:8]2)[c:9]2[cH:10][cH:11][cH:12][cH:13][c:14]2[C:15]1=[O:16].[cH:17]1[cH:21][c:20]2[c:19]([cH:18][c:22]1[OH:23])[O:26][CH2:25][O:24]2>C1CCOC1.CC(C)[Mg]Cl.ClCCl>[O:1]=[C:2]1[N:3]([CH2:4][CH2:5][CH:6]2[CH2:7][CH2:8]2)[c:9]2[cH:10][cH:11][cH:12][cH:13][c:14]2[C:15]1([OH:16])[c:17]1[cH:18][c:19]2[c:20]([cH:21][c:22]1[OH:23])[O:24][CH2:25][O:26]2\"}",
"molecule": {
"id": "v24w968e65m8y7kl8bsgbjpj",
"inchikey": "OMQQRJJVQCYFKS-UHFFFAOYSA-N",
"smiles": "O=C1N(CCC2CC2)c2ccccc2C1(O)c1cc2c(cc1O)OCO2"
},
"children": [
{
"id": "cmisc083y02555iddsjg06lqa",
"routeId": "cmisc083x024z5idd15xdwmh6",
"moleculeId": "uw2jt5fk982ov9gz5rizqoci",
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100173967A1;1804;911136\",\"rsmi\":\"Br[CH2:6][CH2:7][CH:8]1[CH2:9][CH2:10]1.[O:1]=[C:2]1[C:3](=[O:4])[NH:5][c:11]2[cH:12][cH:13][cH:14][cH:15][c:16]21>CN(C)C=O.[HH].[Na+]>[O:1]=[C:2]1[C:3](=[O:4])[N:5]([CH2:6][CH2:7][CH:8]2[CH2:9][CH2:10]2)[c:11]2[cH:12][cH:13][cH:14][cH:15][c:16]21\"}",
"molecule": {
"id": "uw2jt5fk982ov9gz5rizqoci",
"inchikey": "QKNGUJYKRIKPLW-UHFFFAOYSA-N",
"smiles": "O=C1C(=O)N(CCC2CC2)c2ccccc21"
},
"children": [
{
"id": "cmisc083y02575idd4migtqr1",
"routeId": "cmisc083x024z5idd15xdwmh6",
"moleculeId": "hq6xa6ifjxuqut1xm9fljnwo",
"parentId": "cmisc083y02555iddsjg06lqa",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "hq6xa6ifjxuqut1xm9fljnwo",
"inchikey": "RIYFONBSYWACFF-UHFFFAOYSA-N",
"smiles": "BrCCC1CC1"
},
"children": []
},
{
"id": "cmisc083z02585iddt0pecgdn",
"routeId": "cmisc083x024z5idd15xdwmh6",
"moleculeId": "n7zpl4hajwks40d69h8hmbnx",
"parentId": "cmisc083y02555iddsjg06lqa",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "n7zpl4hajwks40d69h8hmbnx",
"inchikey": "JXDYKVIHCLTXOP-UHFFFAOYSA-N",
"smiles": "O=C1Nc2ccccc2C1=O"
},
"children": []
}
]
},
{
"id": "cmisc083y02565idd3l6wcsve",
"routeId": "cmisc083x024z5idd15xdwmh6",
"moleculeId": "qbwmgawglq7b4paj43ohrikd",
"parentId": "cmisc083y02545iddwluutmby",
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"metadata": null,
"molecule": {
"id": "qbwmgawglq7b4paj43ohrikd",
"inchikey": "LUSZGTFNYDARNI-UHFFFAOYSA-N",
"smiles": "Oc1ccc2c(c1)OCO2"
},
"children": []
}
]
}
]
}
]
}
}