Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1cc(Oc2ccnc(NCCCCN(C)C)n2)ccc1NC(=O)Nc1ccc(-c2cccc(Cl)c2)c(C(F)(F)F)c1
InChiKey
HREPGOPESZYNOL-UHFFFAOYSA-N
Route Content Hash
b2dcc6ffd98d1312d2bb61f53aa9e21df395772a29bccab8fa8ff71f933ee070
Route Signature
c0da4a9c1f0948e3ffa358be4469fde0781b2d4858deafdb30c7acfcb174e9ad
Synthesis route with 2 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc07o000ht5idde98vwwlq",
"signature": "c0da4a9c1f0948e3ffa358be4469fde0781b2d4858deafdb30c7acfcb174e9ad",
"contentHash": "b2dcc6ffd98d1312d2bb61f53aa9e21df395772a29bccab8fa8ff71f933ee070",
"length": 2,
"isConvergent": true
},
"target": {
"id": "cmisc07o000hs5iddvkrsb6b2",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-03293",
"moleculeId": "qnalatdx22k76osnyc00hx9d",
"routeLength": 2,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "qnalatdx22k76osnyc00hx9d",
"inchikey": "HREPGOPESZYNOL-UHFFFAOYSA-N",
"smiles": "Cc1cc(Oc2ccnc(NCCCCN(C)C)n2)ccc1NC(=O)Nc1ccc(-c2cccc(Cl)c2)c(C(F)(F)F)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc07o100hu5iddb3dt24dw",
"routeId": "cmisc07o000ht5idde98vwwlq",
"moleculeId": "qnalatdx22k76osnyc00hx9d",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080312192A1;0526;644096\",\"rsmi\":\"ClC(Cl)(Cl)O[C:5](OC(Cl)(Cl)Cl)=[O:6].[CH3:1][c:2]1[c:3]([NH2:4])[cH:25][cH:26][c:27]([O:28][c:29]2[n:30][c:31]([NH:32][CH2:33][CH2:34][CH2:35][CH2:36][N:37]([CH3:38])[CH3:39])[n:40][cH:41][cH:42]2)[cH:43]1.[NH2:7][c:8]1[cH:9][c:10]([C:11]([F:12])([F:13])[F:14])[c:15](-[c:16]2[cH:17][c:18]([Cl:19])[cH:20][cH:21][cH:22]2)[cH:23][cH:24]1>CCN(C(C)C)C(C)C.ClCCl>[CH3:1][c:2]1[c:3]([NH:4][C:5](=[O:6])[NH:7][c:8]2[cH:9][c:10]([C:11]([F:12])([F:13])[F:14])[c:15](-[c:16]3[cH:17][c:18]([Cl:19])[cH:20][cH:21][cH:22]3)[cH:23][cH:24]2)[cH:25][cH:26][c:27]([O:28][c:29]2[n:30][c:31]([NH:32][CH2:33][CH2:34][CH2:35][CH2:36][N:37]([CH3:38])[CH3:39])[n:40][cH:41][cH:42]2)[cH:43]1\"}",
"molecule": {
"id": "qnalatdx22k76osnyc00hx9d",
"inchikey": "HREPGOPESZYNOL-UHFFFAOYSA-N",
"smiles": "Cc1cc(Oc2ccnc(NCCCCN(C)C)n2)ccc1NC(=O)Nc1ccc(-c2cccc(Cl)c2)c(C(F)(F)F)c1"
},
"children": [
{
"id": "cmisc07o100hv5idd9jrg50l0",
"routeId": "cmisc07o000ht5idde98vwwlq",
"moleculeId": "zj19qf7h3fi9lo1vp9myet9x",
"parentId": "cmisc07o100hu5iddb3dt24dw",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080312192A1;0528;644097\",\"rsmi\":\"Cl[c:11]1[n:10][c:9]([O:8][c:7]2[cH:6][cH:5][c:3]([NH2:4])[c:2]([CH3:1])[cH:23]2)[cH:22][cH:21][n:20]1.[NH2:12][CH2:13][CH2:14][CH2:15][CH2:16][N:17]([CH3:18])[CH3:19]>CN(C)C=O.O=C(O)O.[K+].[K+]>[CH3:1][c:2]1[c:3]([NH2:4])[cH:5][cH:6][c:7]([O:8][c:9]2[n:10][c:11]([NH:12][CH2:13][CH2:14][CH2:15][CH2:16][N:17]([CH3:18])[CH3:19])[n:20][cH:21][cH:22]2)[cH:23]1\"}",
"molecule": {
"id": "zj19qf7h3fi9lo1vp9myet9x",
"inchikey": "ISIMZYOUKJSQLA-UHFFFAOYSA-N",
"smiles": "Cc1cc(Oc2ccnc(NCCCCN(C)C)n2)ccc1N"
},
"children": [
{
"id": "cmisc07o100hy5idde2ly9mua",
"routeId": "cmisc07o000ht5idde98vwwlq",
"moleculeId": "i7tv4un25zo2ua2keyjryvbn",
"parentId": "cmisc07o100hv5idd9jrg50l0",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "i7tv4un25zo2ua2keyjryvbn",
"inchikey": "GCOWZPRIMFGIDQ-UHFFFAOYSA-N",
"smiles": "CN(C)CCCCN"
},
"children": []
},
{
"id": "cmisc07o100hz5iddl0j9g13g",
"routeId": "cmisc07o000ht5idde98vwwlq",
"moleculeId": "tx4droxwad4uied5rvbovl7q",
"parentId": "cmisc07o100hv5idd9jrg50l0",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "tx4droxwad4uied5rvbovl7q",
"inchikey": "QKWDWXUNPDIWJD-UHFFFAOYSA-N",
"smiles": "Cc1cc(Oc2ccnc(Cl)n2)ccc1N"
},
"children": []
}
]
},
{
"id": "cmisc07o100hw5iddsb9kri1g",
"routeId": "cmisc07o000ht5idde98vwwlq",
"moleculeId": "z3dspjaj33ui2e5raritfwjm",
"parentId": "cmisc07o100hu5iddb3dt24dw",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080312192A1;0534;644099\",\"rsmi\":\"Br[c:9]1[c:4]([C:5]([F:6])([F:7])[F:8])[cH:3][c:2]([NH2:1])[cH:18][cH:17]1.OB(O)[c:10]1[cH:11][c:12]([Cl:13])[cH:14][cH:15][cH:16]1>Cc1ccccc1.O=C(O)O.[Na+].[Na+].c1ccc([PH](c2ccccc2)(c2ccccc2)[Pd]([PH](c2ccccc2)(c2ccccc2)c2ccccc2)([PH](c2ccccc2)(c2ccccc2)c2ccccc2)[PH](c2ccccc2)(c2ccccc2)c2ccccc2)cc1>[NH2:1][c:2]1[cH:3][c:4]([C:5]([F:6])([F:7])[F:8])[c:9](-[c:10]2[cH:11][c:12]([Cl:13])[cH:14][cH:15][cH:16]2)[cH:17][cH:18]1\"}",
"molecule": {
"id": "z3dspjaj33ui2e5raritfwjm",
"inchikey": "BOXBZVMLJCORGG-UHFFFAOYSA-N",
"smiles": "Nc1ccc(-c2cccc(Cl)c2)c(C(F)(F)F)c1"
},
"children": [
{
"id": "cmisc07o100i05iddiydc4wxf",
"routeId": "cmisc07o000ht5idde98vwwlq",
"moleculeId": "age2fqmptq0a0h2zb5nc84kr",
"parentId": "cmisc07o100hw5iddsb9kri1g",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "age2fqmptq0a0h2zb5nc84kr",
"inchikey": "YGNISOAUPSJDJE-UHFFFAOYSA-N",
"smiles": "Nc1ccc(Br)c(C(F)(F)F)c1"
},
"children": []
},
{
"id": "cmisc07o100i15iddk0bru891",
"routeId": "cmisc07o000ht5idde98vwwlq",
"moleculeId": "pgk08ohuy4gov76tgc23tt3k",
"parentId": "cmisc07o100hw5iddsb9kri1g",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "pgk08ohuy4gov76tgc23tt3k",
"inchikey": "SDEAGACSNFSZCU-UHFFFAOYSA-N",
"smiles": "OB(O)c1cccc(Cl)c1"
},
"children": []
}
]
},
{
"id": "cmisc07o100hx5iddlgbw6g2g",
"routeId": "cmisc07o000ht5idde98vwwlq",
"moleculeId": "febjwgts7ug1d89601z94re5",
"parentId": "cmisc07o100hu5iddb3dt24dw",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "febjwgts7ug1d89601z94re5",
"inchikey": "UCPYLLCMEDAXFR-UHFFFAOYSA-N",
"smiles": "O=C(OC(Cl)(Cl)Cl)OC(Cl)(Cl)Cl"
},
"children": []
}
]
}
}