Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)n1c(=O)n(-c2ccc(Oc3nc4cccnc4n3C)cc2)c2ncccc21
InChiKey
DVVHZCUDDUKFNH-UHFFFAOYSA-N
Route Content Hash
7a4821dce17aa97ebf8741bdd30e96cbfac1098cac0ff698a4e0c222f8f234ee
Route Signature
a37f2ee486bd35383c8814ddf191c6bfdfc40088ae035e640d88037998fd8ebc
Synthesis route with 4 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc000z01e519ddl3h66ets",
"signature": "a37f2ee486bd35383c8814ddf191c6bfdfc40088ae035e640d88037998fd8ebc",
"contentHash": "7a4821dce17aa97ebf8741bdd30e96cbfac1098cac0ff698a4e0c222f8f234ee",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisc0cxa00vla8ddxt0zg69n",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-03315",
"moleculeId": "mq3bowk0670uw1cdc1b4qwa7",
"routeLength": 4,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "mq3bowk0670uw1cdc1b4qwa7",
"inchikey": "DVVHZCUDDUKFNH-UHFFFAOYSA-N",
"smiles": "CC(C)n1c(=O)n(-c2ccc(Oc3nc4cccnc4n3C)cc2)c2ncccc21"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc000z01e619ddty9gg7dh",
"routeId": "cmisc000z01e519ddl3h66ets",
"moleculeId": "mq3bowk0670uw1cdc1b4qwa7",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130303553A1;1160;1449881\",\"rsmi\":\"CS(=O)(=O)[c:13]1[n:14][c:15]2[cH:16][cH:17][cH:18][n:19][c:20]2[n:21]1[CH3:22].[CH3:1][CH:2]([CH3:3])[n:4]1[c:5](=[O:6])[n:7](-[c:8]2[cH:9][cH:10][c:11]([OH:12])[cH:23][cH:24]2)[c:25]2[n:26][cH:27][cH:28][cH:29][c:30]12>CN(C)C=O.CO.[HH].[Na+]>[CH3:1][CH:2]([CH3:3])[n:4]1[c:5](=[O:6])[n:7](-[c:8]2[cH:9][cH:10][c:11]([O:12][c:13]3[n:14][c:15]4[cH:16][cH:17][cH:18][n:19][c:20]4[n:21]3[CH3:22])[cH:23][cH:24]2)[c:25]2[n:26][cH:27][cH:28][cH:29][c:30]12\"}",
"molecule": {
"id": "mq3bowk0670uw1cdc1b4qwa7",
"inchikey": "DVVHZCUDDUKFNH-UHFFFAOYSA-N",
"smiles": "CC(C)n1c(=O)n(-c2ccc(Oc3nc4cccnc4n3C)cc2)c2ncccc21"
},
"children": [
{
"id": "cmisc001001e719dd7uxerw1x",
"routeId": "cmisc000z01e519ddl3h66ets",
"moleculeId": "kwghyem0jxp666jetb8dh779",
"parentId": "cmisc000z01e619ddty9gg7dh",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130303553A1;1156;1449880\",\"rsmi\":\"c1ccc(C[O:12][c:11]2[cH:10][cH:9][c:8](-[n:7]3[c:5](=[O:6])[n:4]([CH:2]([CH3:1])[CH3:3])[c:20]4[c:15]3[n:16][cH:17][cH:18][cH:19]4)[cH:14][cH:13]2)cc1>CCO.[Pd]>[CH3:1][CH:2]([CH3:3])[n:4]1[c:5](=[O:6])[n:7](-[c:8]2[cH:9][cH:10][c:11]([OH:12])[cH:13][cH:14]2)[c:15]2[n:16][cH:17][cH:18][cH:19][c:20]12\"}",
"molecule": {
"id": "kwghyem0jxp666jetb8dh779",
"inchikey": "JTQMCOMGKSGNED-UHFFFAOYSA-N",
"smiles": "CC(C)n1c(=O)n(-c2ccc(O)cc2)c2ncccc21"
},
"children": [
{
"id": "cmisc001001e919ddziozcypj",
"routeId": "cmisc000z01e519ddl3h66ets",
"moleculeId": "oui6vl8q99lflt1dwabatfwg",
"parentId": "cmisc001001e719dd7uxerw1x",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130303553A1;1152;1449879\",\"rsmi\":\"I[CH:2]([CH3:1])[CH3:3].[nH:4]1[c:5](=[O:6])[n:7](-[c:8]2[cH:9][cH:10][c:11]([O:12][CH2:13][c:14]3[cH:15][cH:16][cH:17][cH:18][cH:19]3)[cH:20][cH:21]2)[c:22]2[n:23][cH:24][cH:25][cH:26][c:27]12>CN(C)C=O.CO.[Ca+2].Cl.Cl.[HH].[Na+]>[CH3:1][CH:2]([CH3:3])[n:4]1[c:5](=[O:6])[n:7](-[c:8]2[cH:9][cH:10][c:11]([O:12][CH2:13][c:14]3[cH:15][cH:16][cH:17][cH:18][cH:19]3)[cH:20][cH:21]2)[c:22]2[n:23][cH:24][cH:25][cH:26][c:27]12\"}",
"molecule": {
"id": "oui6vl8q99lflt1dwabatfwg",
"inchikey": "LBJISYRIUZYYJO-UHFFFAOYSA-N",
"smiles": "CC(C)n1c(=O)n(-c2ccc(OCc3ccccc3)cc2)c2ncccc21"
},
"children": [
{
"id": "cmisc001001ea19ddo5gft94p",
"routeId": "cmisc000z01e519ddl3h66ets",
"moleculeId": "xcws61u1ty1es8n3ubax7i1u",
"parentId": "cmisc001001e919ddziozcypj",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "xcws61u1ty1es8n3ubax7i1u",
"inchikey": "FMKOJHQHASLBPH-UHFFFAOYSA-N",
"smiles": "CC(C)I"
},
"children": []
},
{
"id": "cmisc001001eb19ddozix7uma",
"routeId": "cmisc000z01e519ddl3h66ets",
"moleculeId": "cm9o9yf13ch756tygnfrvbfj",
"parentId": "cmisc001001e919ddziozcypj",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130303553A1;0940;1449828\",\"rsmi\":\"CC(C)(C)O[C:2](=[O:1])[NH:3][c:4]1[cH:5][cH:6][cH:7][n:8][c:9]1Cl.[NH2:10][c:11]1[cH:12][cH:13][c:14]([O:15][CH2:16][c:17]2[cH:18][cH:19][cH:20][cH:21][cH:22]2)[cH:23][cH:24]1>CC(C)(C)O.CC(C)O.CC1(C)c2cccc(P(c3ccccc3)c3ccccc3)c2Oc2c(P(c3ccccc3)c3ccccc3)cccc21.Cc1ccccc1.Cl.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.[Na+].[Pd].[Pd]>[O:1]=[c:2]1[nH:3][c:4]2[cH:5][cH:6][cH:7][n:8][c:9]2[n:10]1-[c:11]1[cH:12][cH:13][c:14]([O:15][CH2:16][c:17]2[cH:18][cH:19][cH:20][cH:21][cH:22]2)[cH:23][cH:24]1\"}",
"molecule": {
"id": "cm9o9yf13ch756tygnfrvbfj",
"inchikey": "HXBMWWKZYUDZCN-UHFFFAOYSA-N",
"smiles": "O=c1[nH]c2cccnc2n1-c1ccc(OCc2ccccc2)cc1"
},
"children": [
{
"id": "cmisc001001ec19ddpw0kjpm9",
"routeId": "cmisc000z01e519ddl3h66ets",
"moleculeId": "u2jkdrluo0onb5kxma6rmg2x",
"parentId": "cmisc001001eb19ddozix7uma",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "u2jkdrluo0onb5kxma6rmg2x",
"inchikey": "VUHVCMJKJLGRJX-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(O)=Nc1cccnc1Cl"
},
"children": []
},
{
"id": "cmisc001001ed19dd8vie7ghc",
"routeId": "cmisc000z01e519ddl3h66ets",
"moleculeId": "oqjz4jkiaagfbl6guohdcv8i",
"parentId": "cmisc001001eb19ddozix7uma",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "oqjz4jkiaagfbl6guohdcv8i",
"inchikey": "FIIDVVUUWRJXLF-UHFFFAOYSA-N",
"smiles": "Nc1ccc(OCc2ccccc2)cc1"
},
"children": []
}
]
}
]
}
]
},
{
"id": "cmisc001001e819ddq72oj1oe",
"routeId": "cmisc000z01e519ddl3h66ets",
"moleculeId": "yypsv6qgf4knl3453apdix3m",
"parentId": "cmisc000z01e619ddty9gg7dh",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "yypsv6qgf4knl3453apdix3m",
"inchikey": "DTEXGEJZUVIVGK-UHFFFAOYSA-N",
"smiles": "Cn1c(S(C)(=O)=O)nc2cccnc21"
},
"children": []
}
]
}
}