Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=C(O)c1cnn(-c2ccc(Oc3cc(F)ccc3Cl)cc2)c1
InChiKey
BSJPXAIPKQULLD-UHFFFAOYSA-N
Route Content Hash
b66592eda810a97c14429f49e759486608c05fe067cd31b0f4853b534023ff85
Route Signature
698d412e53aa32cf80164025b7041dbd27e19060bc9206f8747da5bbd9b2443c
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": "cmisc00de02ql19ddn57bjpwo",
"signature": "698d412e53aa32cf80164025b7041dbd27e19060bc9206f8747da5bbd9b2443c",
"contentHash": "b66592eda810a97c14429f49e759486608c05fe067cd31b0f4853b534023ff85",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisc00de02qk19ddnisdbha4",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-03174",
"moleculeId": "sv5uikija1tl2d9g3rh3i6h6",
"routeLength": 5,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "sv5uikija1tl2d9g3rh3i6h6",
"inchikey": "BSJPXAIPKQULLD-UHFFFAOYSA-N",
"smiles": "O=C(O)c1cnn(-c2ccc(Oc3cc(F)ccc3Cl)cc2)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc00df02qm19ddqohd29np",
"routeId": "cmisc00de02ql19ddn57bjpwo",
"moleculeId": "sv5uikija1tl2d9g3rh3i6h6",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100249192A1;0290;950135\",\"rsmi\":\"CC[O:3][C:2](=[O:1])[c:4]1[cH:5][n:6](-[c:7]2[cH:8][cH:9][c:10]([O:11][c:12]3[c:13]([Cl:14])[cH:15][cH:16][c:17]([F:18])[cH:19]3)[cH:20][cH:21]2)[n:22][cH:23]1>C1CCOC1.CO.[Na+].O>[O:1]=[C:2]([OH:3])[c:4]1[cH:5][n:6](-[c:7]2[cH:8][cH:9][c:10]([O:11][c:12]3[c:13]([Cl:14])[cH:15][cH:16][c:17]([F:18])[cH:19]3)[cH:20][cH:21]2)[n:22][cH:23]1\"}",
"molecule": {
"id": "sv5uikija1tl2d9g3rh3i6h6",
"inchikey": "BSJPXAIPKQULLD-UHFFFAOYSA-N",
"smiles": "O=C(O)c1cnn(-c2ccc(Oc3cc(F)ccc3Cl)cc2)c1"
},
"children": [
{
"id": "cmisc00df02qn19dd12krzjcz",
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"moleculeId": "f9jgplyfki6sofxwdohlhl23",
"parentId": "cmisc00df02qm19ddqohd29np",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100249192A1;0288;950134\",\"rsmi\":\"I[c:9]1[cH:10][cH:11][c:12]([O:13][c:14]2[c:15]([Cl:16])[cH:17][cH:18][c:19]([F:20])[cH:21]2)[cH:22][cH:23]1.[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[cH:7][nH:8][n:24][cH:25]1>CN[C@@H]1CCCC[C@H]1NC.Cc1ccccc1.O=C(O)O.[Cu]I.[K+].[K+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[cH:7][n:8](-[c:9]2[cH:10][cH:11][c:12]([O:13][c:14]3[c:15]([Cl:16])[cH:17][cH:18][c:19]([F:20])[cH:21]3)[cH:22][cH:23]2)[n:24][cH:25]1\"}",
"molecule": {
"id": "f9jgplyfki6sofxwdohlhl23",
"inchikey": "DNMVYHFCDUQEAM-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1cnn(-c2ccc(Oc3cc(F)ccc3Cl)cc2)c1"
},
"children": [
{
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"moleculeId": "a21lxz2tuddq5bgrnfsyy7gu",
"parentId": "cmisc00df02qn19dd12krzjcz",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "a21lxz2tuddq5bgrnfsyy7gu",
"inchikey": "KACZQOKEFKFNDB-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1cn[nH]c1"
},
"children": []
},
{
"id": "cmisc00df02qp19dd8lr03qij",
"routeId": "cmisc00de02ql19ddn57bjpwo",
"moleculeId": "uhubrby9r6og6p4rp6zd4yom",
"parentId": "cmisc00df02qn19dd12krzjcz",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100249192A1;0286;950133\",\"rsmi\":\"N[c:9]1[cH:8][cH:7][c:6]([O:5][c:4]2[cH:3][c:2]([F:1])[cH:16][cH:15][c:13]2[Cl:14])[cH:12][cH:11]1.[IH:10]>CC(C)=O.CCOC(C)=O.Cl.O.O=NO.[K+].[Na+]>[F:1][c:2]1[cH:3][c:4]([O:5][c:6]2[cH:7][cH:8][c:9]([I:10])[cH:11][cH:12]2)[c:13]([Cl:14])[cH:15][cH:16]1\"}",
"molecule": {
"id": "uhubrby9r6og6p4rp6zd4yom",
"inchikey": "ZCTHVTVFPMSXPT-UHFFFAOYSA-N",
"smiles": "Fc1ccc(Cl)c(Oc2ccc(I)cc2)c1"
},
"children": [
{
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"routeId": "cmisc00de02ql19ddn57bjpwo",
"moleculeId": "s107gvlc4pzztfirosic0o7c",
"parentId": "cmisc00df02qp19dd8lr03qij",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "s107gvlc4pzztfirosic0o7c",
"inchikey": "XMBWDFGMSWQBCA-UHFFFAOYSA-N",
"smiles": "I"
},
"children": []
},
{
"id": "cmisc00dg02qr19dd8595i1by",
"routeId": "cmisc00de02ql19ddn57bjpwo",
"moleculeId": "a5e329uz94nktyqoj0535pja",
"parentId": "cmisc00df02qp19dd8lr03qij",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100249192A1;0285;950132\",\"rsmi\":\"O=[N+:1]([O-])[c:2]1[cH:3][cH:4][c:5]([O:6][c:7]2[c:8]([Cl:9])[cH:10][cH:11][c:12]([F:13])[cH:14]2)[cH:15][cH:16]1>CCO.O.Cl.[Fe].N>[NH2:1][c:2]1[cH:3][cH:4][c:5]([O:6][c:7]2[c:8]([Cl:9])[cH:10][cH:11][c:12]([F:13])[cH:14]2)[cH:15][cH:16]1\"}",
"molecule": {
"id": "a5e329uz94nktyqoj0535pja",
"inchikey": "YULJFMAMJKHWCS-UHFFFAOYSA-N",
"smiles": "Nc1ccc(Oc2cc(F)ccc2Cl)cc1"
},
"children": [
{
"id": "cmisc00dg02qs19ddsp07slhs",
"routeId": "cmisc00de02ql19ddn57bjpwo",
"moleculeId": "kjt2u4oe6qhsse4tpjxo19bi",
"parentId": "cmisc00dg02qr19dd8595i1by",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100249192A1;0283;950131\",\"rsmi\":\"F[c:7]1[cH:6][cH:5][c:4]([N+:2](=[O:1])[O-:3])[cH:18][cH:17]1.[OH:8][c:9]1[c:10]([Cl:11])[cH:12][cH:13][c:14]([F:15])[cH:16]1>CN(C)C=O.O.O=C(O)O.[K+].[K+]>[O:1]=[N+:2]([O-:3])[c:4]1[cH:5][cH:6][c:7]([O:8][c:9]2[c:10]([Cl:11])[cH:12][cH:13][c:14]([F:15])[cH:16]2)[cH:17][cH:18]1\"}",
"molecule": {
"id": "kjt2u4oe6qhsse4tpjxo19bi",
"inchikey": "KMKMVLJYMPNZKL-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1ccc(Oc2cc(F)ccc2Cl)cc1"
},
"children": [
{
"id": "cmisc00dg02qt19ddd92arfma",
"routeId": "cmisc00de02ql19ddn57bjpwo",
"moleculeId": "sn5luyro8wimwnbgngznddkw",
"parentId": "cmisc00dg02qs19ddsp07slhs",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "sn5luyro8wimwnbgngznddkw",
"inchikey": "WFQDTOYDVUWQMS-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1ccc(F)cc1"
},
"children": []
},
{
"id": "cmisc00dg02qu19ddfyejl43z",
"routeId": "cmisc00de02ql19ddn57bjpwo",
"moleculeId": "m0304difd271ohztly0vk6yj",
"parentId": "cmisc00dg02qs19ddsp07slhs",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "m0304difd271ohztly0vk6yj",
"inchikey": "CMQOZIKIOASEIN-UHFFFAOYSA-N",
"smiles": "Oc1cc(F)ccc1Cl"
},
"children": []
}
]
}
]
}
]
}
]
}
]
}
}