Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1ccnc(OC2CCCCC(NC(=O)N3CCN(c4ccnc5cc(Cl)ccc45)CC3)C2)c1
InChiKey
NBTTZZJYXKFPBX-UHFFFAOYSA-N
Route Content Hash
97bee0a0a273bc23a61613e617ee73911dd41d4a7fc6a547b4e75d8e0241ed92
Route Signature
5836cee5b8ff850e9ae6d16b419ac893ea7fe30a85b7c435e1ef770903f888fc
Synthesis route with 3 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzzuw00ri19ddqhleiip1",
"signature": "5836cee5b8ff850e9ae6d16b419ac893ea7fe30a85b7c435e1ef770903f888fc",
"contentHash": "97bee0a0a273bc23a61613e617ee73911dd41d4a7fc6a547b4e75d8e0241ed92",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisbzzuw00rh19ddm1jeuak8",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-09561",
"moleculeId": "ylx62z9m899i29w1e3nl55ne",
"routeLength": 3,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "ylx62z9m899i29w1e3nl55ne",
"inchikey": "NBTTZZJYXKFPBX-UHFFFAOYSA-N",
"smiles": "Cc1ccnc(OC2CCCCC(NC(=O)N3CCN(c4ccnc5cc(Cl)ccc45)CC3)C2)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzzuw00rj19dd1xkp609d",
"routeId": "cmisbzzuw00ri19ddqhleiip1",
"moleculeId": "ylx62z9m899i29w1e3nl55ne",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20040072818A1;1158;146803\",\"rsmi\":\"Br[c:4]1[cH:3][c:2]([CH3:1])[cH:35][cH:34][n:33]1.[OH:5][CH:6]1[CH2:7][CH2:8][CH2:9][CH2:10][CH:11]([NH:12][C:13](=[O:14])[N:15]2[CH2:16][CH2:17][N:18]([c:19]3[cH:20][cH:21][n:22][c:23]4[cH:24][c:25]([Cl:26])[cH:27][cH:28][c:29]34)[CH2:30][CH2:31]2)[CH2:32]1>[HH].[Na+]>[CH3:1][c:2]1[cH:3][c:4]([O:5][CH:6]2[CH2:7][CH2:8][CH2:9][CH2:10][CH:11]([NH:12][C:13](=[O:14])[N:15]3[CH2:16][CH2:17][N:18]([c:19]4[cH:20][cH:21][n:22][c:23]5[cH:24][c:25]([Cl:26])[cH:27][cH:28][c:29]45)[CH2:30][CH2:31]3)[CH2:32]2)[n:33][cH:34][cH:35]1\"}",
"molecule": {
"id": "ylx62z9m899i29w1e3nl55ne",
"inchikey": "NBTTZZJYXKFPBX-UHFFFAOYSA-N",
"smiles": "Cc1ccnc(OC2CCCCC(NC(=O)N3CCN(c4ccnc5cc(Cl)ccc45)CC3)C2)c1"
},
"children": [
{
"id": "cmisbzzuw00rk19dduf7ynzt8",
"routeId": "cmisbzzuw00ri19ddqhleiip1",
"moleculeId": "wdh1i1eq9d7r1frjc7ibjk2r",
"parentId": "cmisbzzuw00rj19dd1xkp609d",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "wdh1i1eq9d7r1frjc7ibjk2r",
"inchikey": "LSZMVESSGLHDJE-UHFFFAOYSA-N",
"smiles": "Cc1ccnc(Br)c1"
},
"children": []
},
{
"id": "cmisbzzux00rl19ddriu2m7i1",
"routeId": "cmisbzzuw00ri19ddqhleiip1",
"moleculeId": "efjj7kqmja1isl4j2j3wyu32",
"parentId": "cmisbzzuw00rj19dd1xkp609d",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20040072818A1;1140;146795\",\"rsmi\":\"O=[N+]([O-])c1ccc(O[C:2](Cl)=[O:1])cc1.[NH2:3][CH:4]1[CH2:5][CH2:6][CH2:7][CH2:8][CH:9]([OH:10])[CH2:11]1.[NH:12]1[CH2:13][CH2:14][N:15]([c:16]2[cH:17][cH:18][n:19][c:20]3[cH:21][c:22]([Cl:23])[cH:24][cH:25][c:26]23)[CH2:27][CH2:28]1>CCN(C(C)C)C(C)C>[O:1]=[C:2]([NH:3][CH:4]1[CH2:5][CH2:6][CH2:7][CH2:8][CH:9]([OH:10])[CH2:11]1)[N:12]1[CH2:13][CH2:14][N:15]([c:16]2[cH:17][cH:18][n:19][c:20]3[cH:21][c:22]([Cl:23])[cH:24][cH:25][c:26]23)[CH2:27][CH2:28]1\"}",
"molecule": {
"id": "efjj7kqmja1isl4j2j3wyu32",
"inchikey": "SZHKWFSTHUHEIF-UHFFFAOYSA-N",
"smiles": "O=C(NC1CCCCC(O)C1)N1CCN(c2ccnc3cc(Cl)ccc23)CC1"
},
"children": [
{
"id": "cmisbzzux00rm19dd62ap3x52",
"routeId": "cmisbzzuw00ri19ddqhleiip1",
"moleculeId": "vvu4z88b128s9bzcahvauhxr",
"parentId": "cmisbzzux00rl19ddriu2m7i1",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20040072818A1;0694;146680\",\"rsmi\":\"Cl[c:11]1[c:5]2[cH:4][cH:3][c:2]([Cl:1])[cH:7][c:6]2[n:8][cH:9][cH:10]1.[NH:12]1[CH2:13][CH2:14][NH:15][CH2:16][CH2:17]1>CCO>[Cl:1][c:2]1[cH:3][cH:4][c:5]2[c:6]([cH:7]1)[n:8][cH:9][cH:10][c:11]2[N:12]1[CH2:13][CH2:14][NH:15][CH2:16][CH2:17]1\"}",
"molecule": {
"id": "vvu4z88b128s9bzcahvauhxr",
"inchikey": "DNXNPMDUDGUXOB-UHFFFAOYSA-N",
"smiles": "Clc1ccc2c(N3CCNCC3)ccnc2c1"
},
"children": [
{
"id": "cmisbzzux00rp19dd7y8ps1yd",
"routeId": "cmisbzzuw00ri19ddqhleiip1",
"moleculeId": "bdrn9sc0m79r24owe28sdsu4",
"parentId": "cmisbzzux00rm19dd62ap3x52",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "bdrn9sc0m79r24owe28sdsu4",
"inchikey": "GLUUGHFHXGJENI-UHFFFAOYSA-N",
"smiles": "C1CNCCN1"
},
"children": []
},
{
"id": "cmisbzzux00rq19dd4powrmju",
"routeId": "cmisbzzuw00ri19ddqhleiip1",
"moleculeId": "gc92bc9vy06nitg98z8mfis5",
"parentId": "cmisbzzux00rm19dd62ap3x52",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "gc92bc9vy06nitg98z8mfis5",
"inchikey": "HXEWMTXDBOQQKO-UHFFFAOYSA-N",
"smiles": "Clc1ccc2c(Cl)ccnc2c1"
},
"children": []
}
]
},
{
"id": "cmisbzzux00rn19ddttfh2lv9",
"routeId": "cmisbzzuw00ri19ddqhleiip1",
"moleculeId": "m87beztct8k2nohisz1qa2od",
"parentId": "cmisbzzux00rl19ddriu2m7i1",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "m87beztct8k2nohisz1qa2od",
"inchikey": "GXQWZLUWOXOEHQ-UHFFFAOYSA-N",
"smiles": "NC1CCCCC(O)C1"
},
"children": []
},
{
"id": "cmisbzzux00ro19ddde7vreab",
"routeId": "cmisbzzuw00ri19ddqhleiip1",
"moleculeId": "sh2my0ruvn2m5gc9llggwto3",
"parentId": "cmisbzzux00rl19ddriu2m7i1",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "sh2my0ruvn2m5gc9llggwto3",
"inchikey": "NXLNNXIXOYSCMB-UHFFFAOYSA-N",
"smiles": "O=C(Cl)Oc1ccc([N+](=O)[O-])cc1"
},
"children": []
}
]
}
]
}
}