Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CN(C)CCNc1ccc(Nc2c(C(=O)C3CC3)cnc3ccc(-c4cc(F)c(O)c(Cl)c4)cc23)cn1
InChiKey
LHVJVPSGSVDRBP-UHFFFAOYSA-N
Route Content Hash
7f0a7d4a951ce12396f8fec4c96007190dc425facca8c943a3e39c04aae3b8bd
Route Signature
3f3d7f9d277cbb44261b3a733c45edde9c319486e6b535e7b2ad93839c56e0a8
Synthesis route with 3 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc07tz013o5iddohmfsvya",
"signature": "3f3d7f9d277cbb44261b3a733c45edde9c319486e6b535e7b2ad93839c56e0a8",
"contentHash": "7f0a7d4a951ce12396f8fec4c96007190dc425facca8c943a3e39c04aae3b8bd",
"length": 3,
"isConvergent": true
},
"target": {
"id": "cmisc07ty013n5idd7g03otc2",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-01136",
"moleculeId": "pt7ds8y8psu0zuukja6lrnzd",
"routeLength": 3,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "pt7ds8y8psu0zuukja6lrnzd",
"inchikey": "LHVJVPSGSVDRBP-UHFFFAOYSA-N",
"smiles": "CN(C)CCNc1ccc(Nc2c(C(=O)C3CC3)cnc3ccc(-c4cc(F)c(O)c(Cl)c4)cc23)cn1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc07u0013p5idd6odf05ic",
"routeId": "cmisc07tz013o5iddohmfsvya",
"moleculeId": "pt7ds8y8psu0zuukja6lrnzd",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US09120749B2;1876;1661018\",\"rsmi\":\"Br[c:24]1[cH:23][cH:22][c:21]2[n:20][cH:19][c:13]([C:14](=[O:15])[CH:16]3[CH2:17][CH2:18]3)[c:12]([NH:11][c:10]3[cH:9][cH:8][c:7]([NH:6][CH2:5][CH2:4][N:2]([CH3:1])[CH3:3])[n:37][cH:36]3)[c:35]2[cH:34]1.CC1(C)OB([c:25]2[cH:26][c:27]([Cl:28])[c:29]([OH:30])[c:31]([F:32])[cH:33]2)OC1(C)C>>[CH3:1][N:2]([CH3:3])[CH2:4][CH2:5][NH:6][c:7]1[cH:8][cH:9][c:10]([NH:11][c:12]2[c:13]([C:14](=[O:15])[CH:16]3[CH2:17][CH2:18]3)[cH:19][n:20][c:21]3[cH:22][cH:23][c:24](-[c:25]4[cH:26][c:27]([Cl:28])[c:29]([OH:30])[c:31]([F:32])[cH:33]4)[cH:34][c:35]23)[cH:36][n:37]1\"}",
"molecule": {
"id": "pt7ds8y8psu0zuukja6lrnzd",
"inchikey": "LHVJVPSGSVDRBP-UHFFFAOYSA-N",
"smiles": "CN(C)CCNc1ccc(Nc2c(C(=O)C3CC3)cnc3ccc(-c4cc(F)c(O)c(Cl)c4)cc23)cn1"
},
"children": [
{
"id": "cmisc07u0013q5iddugr5xnhf",
"routeId": "cmisc07tz013o5iddohmfsvya",
"moleculeId": "fx7yvchl9f9cjdqp0gqkukvj",
"parentId": "cmisc07u0013p5idd6odf05ic",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US09120749B2;1573;1660784\",\"rsmi\":\"Br[c:6]1[cH:7][c:8]([Cl:9])[c:10]([OH:11])[c:12]([F:13])[cH:14]1.CC1(C)OB([B:5]2[O:4][C:2]([CH3:1])([CH3:3])[C:16]([CH3:17])([CH3:18])[O:15]2)OC1(C)C>>[CH3:1][C:2]1([CH3:3])[O:4][B:5]([c:6]2[cH:7][c:8]([Cl:9])[c:10]([OH:11])[c:12]([F:13])[cH:14]2)[O:15][C:16]1([CH3:17])[CH3:18]\"}",
"molecule": {
"id": "fx7yvchl9f9cjdqp0gqkukvj",
"inchikey": "CEBBVCKDURRDBD-UHFFFAOYSA-N",
"smiles": "CC1(C)OB(c2cc(F)c(O)c(Cl)c2)OC1(C)C"
},
"children": [
{
"id": "cmisc07u1013s5iddhy5oqu0n",
"routeId": "cmisc07tz013o5iddohmfsvya",
"moleculeId": "i3n48q7plwaq0oz9th5dsywf",
"parentId": "cmisc07u0013q5iddugr5xnhf",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "i3n48q7plwaq0oz9th5dsywf",
"inchikey": "IPWKHHSGDUIRAH-UHFFFAOYSA-N",
"smiles": "CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C"
},
"children": []
},
{
"id": "cmisc07u1013t5idd56wwx6ej",
"routeId": "cmisc07tz013o5iddohmfsvya",
"moleculeId": "vt9y88a39r0ayttjlnnlnbn9",
"parentId": "cmisc07u0013q5iddugr5xnhf",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "vt9y88a39r0ayttjlnnlnbn9",
"inchikey": "QEYONPKSDTUPAX-UHFFFAOYSA-N",
"smiles": "Oc1c(F)cc(Br)cc1Cl"
},
"children": []
}
]
},
{
"id": "cmisc07u1013r5iddcmu2a99k",
"routeId": "cmisc07tz013o5iddohmfsvya",
"moleculeId": "ciwxaat3d94hzw42be9h2kv5",
"parentId": "cmisc07u0013p5idd6odf05ic",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US09120749B2;1518;1660730\",\"rsmi\":\"Cl[c:12]1[c:13]([C:14](=[O:15])[CH:16]2[CH2:17][CH2:18]2)[cH:19][n:20][c:21]2[cH:22][cH:23][c:24]([Br:25])[cH:26][c:27]12.[CH3:1][N:2]([CH3:3])[CH2:4][CH2:5][NH:6][c:7]1[cH:8][cH:9][c:10]([NH2:11])[cH:28][n:29]1>>[CH3:1][N:2]([CH3:3])[CH2:4][CH2:5][NH:6][c:7]1[cH:8][cH:9][c:10]([NH:11][c:12]2[c:13]([C:14](=[O:15])[CH:16]3[CH2:17][CH2:18]3)[cH:19][n:20][c:21]3[cH:22][cH:23][c:24]([Br:25])[cH:26][c:27]23)[cH:28][n:29]1\"}",
"molecule": {
"id": "ciwxaat3d94hzw42be9h2kv5",
"inchikey": "ZYNHMERNZXQKKH-UHFFFAOYSA-N",
"smiles": "CN(C)CCNc1ccc(Nc2c(C(=O)C3CC3)cnc3ccc(Br)cc23)cn1"
},
"children": [
{
"id": "cmisc07u1013u5iddnjro7fyo",
"routeId": "cmisc07tz013o5iddohmfsvya",
"moleculeId": "nef3vsg2tv95zhjhx4e17b8r",
"parentId": "cmisc07u1013r5iddcmu2a99k",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US09120749B2;1497;1660713\",\"rsmi\":\"O=[N+:11]([O-])[c:10]1[cH:9][n:8][c:7](Cl)[cH:13][cH:12]1.[CH3:1][N:2]([CH3:3])[CH2:4][CH2:5][NH2:6]>>[CH3:1][N:2]([CH3:3])[CH2:4][CH2:5][NH:6][c:7]1[n:8][cH:9][c:10]([NH2:11])[cH:12][cH:13]1\"}",
"molecule": {
"id": "nef3vsg2tv95zhjhx4e17b8r",
"inchikey": "AASLFZACKQKOAQ-UHFFFAOYSA-N",
"smiles": "CN(C)CCNc1ccc(N)cn1"
},
"children": [
{
"id": "cmisc07u1013w5idd0lkqyi9y",
"routeId": "cmisc07tz013o5iddohmfsvya",
"moleculeId": "a0l7rfi1p6jwv3due0960o81",
"parentId": "cmisc07u1013u5iddnjro7fyo",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "a0l7rfi1p6jwv3due0960o81",
"inchikey": "DILRJUIACXKSQE-UHFFFAOYSA-N",
"smiles": "CN(C)CCN"
},
"children": []
},
{
"id": "cmisc07u1013x5iddd4jyotat",
"routeId": "cmisc07tz013o5iddohmfsvya",
"moleculeId": "s3nyvuiqgpnz4i7z7kwskdl6",
"parentId": "cmisc07u1013u5iddnjro7fyo",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "s3nyvuiqgpnz4i7z7kwskdl6",
"inchikey": "BAZVFQBTJPBRTJ-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1ccc(Cl)nc1"
},
"children": []
}
]
},
{
"id": "cmisc07u1013v5iddiun4ko7a",
"routeId": "cmisc07tz013o5iddohmfsvya",
"moleculeId": "d2owkxacv5co2ttwv39y0hjm",
"parentId": "cmisc07u1013r5iddcmu2a99k",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US09120749B2;1341;1660605\",\"rsmi\":\"O=P(Cl)(Cl)[Cl:5].O[c:4]1[c:3]([C:2](=[O:1])[CH:15]2[CH2:16][CH2:17]2)[cH:14][n:13][c:12]2[c:6]1[cH:7][c:8]([Br:9])[cH:10][cH:11]2>>[O:1]=[C:2]([c:3]1[c:4]([Cl:5])[c:6]2[cH:7][c:8]([Br:9])[cH:10][cH:11][c:12]2[n:13][cH:14]1)[CH:15]1[CH2:16][CH2:17]1\"}",
"molecule": {
"id": "d2owkxacv5co2ttwv39y0hjm",
"inchikey": "SKMHXQZCLNKWIE-UHFFFAOYSA-N",
"smiles": "O=C(c1cnc2ccc(Br)cc2c1Cl)C1CC1"
},
"children": [
{
"id": "cmisc07u2013y5idd6vwuups0",
"routeId": "cmisc07tz013o5iddohmfsvya",
"moleculeId": "m5wwaflz6lxdlugwo135qe36",
"parentId": "cmisc07u1013v5iddiun4ko7a",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "m5wwaflz6lxdlugwo135qe36",
"inchikey": "MJQSRPAZUHCLKN-UHFFFAOYSA-N",
"smiles": "O=C(c1cnc2ccc(Br)cc2c1O)C1CC1"
},
"children": []
},
{
"id": "cmisc07u2013z5iddrnhwuab3",
"routeId": "cmisc07tz013o5iddohmfsvya",
"moleculeId": "q8nnro3bc3o13al7hln0cdqd",
"parentId": "cmisc07u1013v5iddiun4ko7a",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "q8nnro3bc3o13al7hln0cdqd",
"inchikey": "XHXFXVLFKHQFAL-UHFFFAOYSA-N",
"smiles": "O=P(Cl)(Cl)Cl"
},
"children": []
}
]
}
]
}
]
}
}