Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Clc1ccnc2c(I)cccc12
InChiKey
JMDRQEKDXIQUBD-UHFFFAOYSA-N
Route Content Hash
2e9e625b70afe12ef6fe6c5c04b583a78651ca9802dbcac7f90b16b8266ad443
Route Signature
0d6dea6cb90d79d67f2652a650a91720978a05add0713d4cb3f79c8ef2b1e850
Synthesis route with 5 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc00cl02nf19dd6b20m0ki",
"signature": "0d6dea6cb90d79d67f2652a650a91720978a05add0713d4cb3f79c8ef2b1e850",
"contentHash": "2e9e625b70afe12ef6fe6c5c04b583a78651ca9802dbcac7f90b16b8266ad443",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisc0d4001o9a8dd7651nrdb",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-02355",
"moleculeId": "ilg3bxzy0z5jnkx34ugizjdf",
"routeLength": 5,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "ilg3bxzy0z5jnkx34ugizjdf",
"inchikey": "JMDRQEKDXIQUBD-UHFFFAOYSA-N",
"smiles": "Clc1ccnc2c(I)cccc12"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 4
},
"rootNode": {
"id": "cmisc00cl02ng19dd7phr4718",
"routeId": "cmisc00cl02nf19dd6b20m0ki",
"moleculeId": "ilg3bxzy0z5jnkx34ugizjdf",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100093761A1;0999;863255\",\"rsmi\":\"O=P(Cl)(Cl)[Cl:1].O=[c:2]1[cH:3][cH:4][nH:5][c:6]2[c:7]([I:8])[cH:9][cH:10][cH:11][c:12]12>CN(C)C=O>[Cl:1][c:2]1[cH:3][cH:4][n:5][c:6]2[c:7]([I:8])[cH:9][cH:10][cH:11][c:12]12\"}",
"molecule": {
"id": "ilg3bxzy0z5jnkx34ugizjdf",
"inchikey": "JMDRQEKDXIQUBD-UHFFFAOYSA-N",
"smiles": "Clc1ccnc2c(I)cccc12"
},
"children": [
{
"id": "cmisc00cm02nh19ddhguih1lz",
"routeId": "cmisc00cl02nf19dd6b20m0ki",
"moleculeId": "q8nnro3bc3o13al7hln0cdqd",
"parentId": "cmisc00cl02ng19dd7phr4718",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "q8nnro3bc3o13al7hln0cdqd",
"inchikey": "XHXFXVLFKHQFAL-UHFFFAOYSA-N",
"smiles": "O=P(Cl)(Cl)Cl"
},
"children": []
},
{
"id": "cmisc00cm02ni19ddmg7qwvu8",
"routeId": "cmisc00cl02nf19dd6b20m0ki",
"moleculeId": "xui9bs95xg54dusvc1ig34nd",
"parentId": "cmisc00cl02ng19dd7phr4718",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100093761A1;0998;863254\",\"rsmi\":\"O=C(O)[c:3]1[c:2](=[O:1])[c:12]2[c:6]([nH:5][cH:4]1)[c:7]([I:8])[cH:9][cH:10][cH:11]2>c1ccc(Oc2ccccc2)cc1>[O:1]=[c:2]1[cH:3][cH:4][nH:5][c:6]2[c:7]([I:8])[cH:9][cH:10][cH:11][c:12]12\"}",
"molecule": {
"id": "xui9bs95xg54dusvc1ig34nd",
"inchikey": "WTZKVPWLTHDRNQ-UHFFFAOYSA-N",
"smiles": "Oc1ccnc2c(I)cccc12"
},
"children": [
{
"id": "cmisc00cm02nj19dd5nweze1e",
"routeId": "cmisc00cl02nf19dd6b20m0ki",
"moleculeId": "lfcfwdysp6x7cocmpb3g57tj",
"parentId": "cmisc00cm02ni19ddmg7qwvu8",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100093761A1;0997;863253\",\"rsmi\":\"CC[O:3][C:2](=[O:1])[c:4]1[cH:5][nH:6][c:7]2[c:8]([I:9])[cH:10][cH:11][cH:12][c:13]2[c:14]1=[O:15]>Cl.O.[Na+].O>[O:1]=[C:2]([OH:3])[c:4]1[cH:5][nH:6][c:7]2[c:8]([I:9])[cH:10][cH:11][cH:12][c:13]2[c:14]1=[O:15]\"}",
"molecule": {
"id": "lfcfwdysp6x7cocmpb3g57tj",
"inchikey": "LWJIHHQENNRCSH-UHFFFAOYSA-N",
"smiles": "O=C(O)c1c[nH]c2c(I)cccc2c1=O"
},
"children": [
{
"id": "cmisc00cm02nk19ddptyxzdkn",
"routeId": "cmisc00cl02nf19dd6b20m0ki",
"moleculeId": "dp4melwicoapsowb5og6j9z5",
"parentId": "cmisc00cm02nj19dd5nweze1e",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100093761A1;0996;863252\",\"rsmi\":\"CCO[C:16]([C:6]([C:4]([O:3][CH2:2][CH3:1])=[O:5])=[CH:7][NH:8][c:9]1[c:10]([I:11])[cH:12][cH:13][cH:14][cH:15]1)=[O:17]>Cc1ccc(S(=O)(=O)O)cc1.c1ccc(Oc2ccccc2)cc1>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[cH:7][nH:8][c:9]2[c:10]([I:11])[cH:12][cH:13][cH:14][c:15]2[c:16]1=[O:17]\"}",
"molecule": {
"id": "dp4melwicoapsowb5og6j9z5",
"inchikey": "HQRQWIBERSITPY-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1c[nH]c2c(I)cccc2c1=O"
},
"children": [
{
"id": "cmisc00cm02nl19ddv598nl81",
"routeId": "cmisc00cl02nf19dd6b20m0ki",
"moleculeId": "lpy939ygikreznjl8qghyjd9",
"parentId": "cmisc00cm02nk19ddptyxzdkn",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100093761A1;0995;863251\",\"rsmi\":\"CCO[C:4](=[O:5])[C:6](=[CH:7][O:3][CH2:2][CH3:1])[C:16](=[O:17])[O:18][CH2:19][CH3:20].[NH2:8][c:9]1[c:10]([I:11])[cH:12][cH:13][cH:14][cH:15]1>ClCCl>[CH3:1][CH2:2][O:3][C:4](=[O:5])[C:6](=[CH:7][NH:8][c:9]1[c:10]([I:11])[cH:12][cH:13][cH:14][cH:15]1)[C:16](=[O:17])[O:18][CH2:19][CH3:20]\"}",
"molecule": {
"id": "lpy939ygikreznjl8qghyjd9",
"inchikey": "HBYYKZHGTVOZGZ-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C(=CNc1ccccc1I)C(=O)OCC"
},
"children": [
{
"id": "cmisc00cm02nm19dd497qkk9o",
"routeId": "cmisc00cl02nf19dd6b20m0ki",
"moleculeId": "dkt0gyeie5ci2f6vw7onnhi7",
"parentId": "cmisc00cm02nl19ddv598nl81",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "dkt0gyeie5ci2f6vw7onnhi7",
"inchikey": "LTMHNWPUDSTBKD-UHFFFAOYSA-N",
"smiles": "CCOC=C(C(=O)OCC)C(=O)OCC"
},
"children": []
},
{
"id": "cmisc00cm02nn19ddjym0svhn",
"routeId": "cmisc00cl02nf19dd6b20m0ki",
"moleculeId": "gpcoul1tpbi5xp50xk9gr4iq",
"parentId": "cmisc00cm02nl19ddv598nl81",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "gpcoul1tpbi5xp50xk9gr4iq",
"inchikey": "UBPDKIDWEADHPP-UHFFFAOYSA-N",
"smiles": "Nc1ccccc1I"
},
"children": []
}
]
}
]
}
]
}
]
}
]
}
}