Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCOC(=O)CC(O)CC(O)C=CC(=C(c1ccc(F)cc1)c1ccc(F)cc1)n1cnnn1
InChiKey
RXXHBNWDBDXXIK-UHFFFAOYSA-N
Route Signature
4bd44547bfed94577f6fb1cb517f0bce98b400d481e3b1418c14a1961946610b
Synthesis route with 6 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0avz03rx7qdd1lyc9pd1",
"signature": "4bd44547bfed94577f6fb1cb517f0bce98b400d481e3b1418c14a1961946610b",
"length": 6,
"isConvergent": false
},
"target": {
"id": "cmisc0avz03rw7qdd7on6thmt",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-00616",
"moleculeId": "nsbqu3oprcskufdipe3dnxfi",
"routeLength": 6,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "nsbqu3oprcskufdipe3dnxfi",
"inchikey": "RXXHBNWDBDXXIK-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CC(O)CC(O)C=CC(=C(c1ccc(F)cc1)c1ccc(F)cc1)n1cnnn1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0aw003ry7qddigszik0b",
"routeId": "cmisc0avz03rx7qdd1lyc9pd1",
"moleculeId": "nsbqu3oprcskufdipe3dnxfi",
"parentId": null,
"reactionStepId": "w5b40203ihqso90e9uc2mcej",
"isLeaf": false,
"molecule": {
"id": "nsbqu3oprcskufdipe3dnxfi",
"inchikey": "RXXHBNWDBDXXIK-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CC(O)CC(O)C=CC(=C(c1ccc(F)cc1)c1ccc(F)cc1)n1cnnn1"
},
"reactionStep": {
"id": "w5b40203ihqso90e9uc2mcej",
"reactionHash": "36e6ea21df49372bd07ca4694367f8b8d4128706f63dd9b31946d8becb2b275a",
"template": null,
"metadata": "{\"ID\":\"US05070206;;241627\",\"rsmi\":\"[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][C:7](=[O:8])[CH2:9][CH:10]([OH:11])[CH:12]=[CH:13][C:14](=[C:15]([c:16]1[cH:17][cH:18][c:19]([F:20])[cH:21][cH:22]1)[c:23]1[cH:24][cH:25][c:26]([F:27])[cH:28][cH:29]1)[n:30]1[cH:31][n:32][n:33][n:34]1>C1CCOC1.CCB(CC)CC.CO.B.[Na+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][CH:7]([OH:8])[CH2:9][CH:10]([OH:11])[CH:12]=[CH:13][C:14](=[C:15]([c:16]1[cH:17][cH:18][c:19]([F:20])[cH:21][cH:22]1)[c:23]1[cH:24][cH:25][c:26]([F:27])[cH:28][cH:29]1)[n:30]1[cH:31][n:32][n:33][n:34]1\"}"
},
"children": [
{
"id": "cmisc0aw003rz7qddt9wqza11",
"routeId": "cmisc0avz03rx7qdd1lyc9pd1",
"moleculeId": "w2ls859uuwvjgdrkx8n8tg33",
"parentId": "cmisc0aw003ry7qddigszik0b",
"reactionStepId": "fse4tyo936mz4de0prz8mjjn",
"isLeaf": false,
"molecule": {
"id": "w2ls859uuwvjgdrkx8n8tg33",
"inchikey": "QZVYQAJDHISQFY-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CC(=O)CC(O)C=CC(=C(c1ccc(F)cc1)c1ccc(F)cc1)n1cnnn1"
},
"reactionStep": {
"id": "fse4tyo936mz4de0prz8mjjn",
"reactionHash": "43be61b651df428d99f99c959ac3f2fb141b269a24495428063d63a4a5209fff",
"template": null,
"metadata": "{\"ID\":\"US05070206;;241626\",\"rsmi\":\"[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][C:7](=[O:8])[CH3:9].[CH:10](=[O:11])[CH:12]=[CH:13][C:14](=[C:15]([c:16]1[cH:17][cH:18][c:19]([F:20])[cH:21][cH:22]1)[c:23]1[cH:24][cH:25][c:26]([F:27])[cH:28][cH:29]1)[n:30]1[cH:31][n:32][n:33][n:34]1>>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][C:7](=[O:8])[CH2:9][CH:10]([OH:11])[CH:12]=[CH:13][C:14](=[C:15]([c:16]1[cH:17][cH:18][c:19]([F:20])[cH:21][cH:22]1)[c:23]1[cH:24][cH:25][c:26]([F:27])[cH:28][cH:29]1)[n:30]1[cH:31][n:32][n:33][n:34]1\"}"
},
"children": [
{
"id": "cmisc0aw003s07qdd7nav5zj8",
"routeId": "cmisc0avz03rx7qdd1lyc9pd1",
"moleculeId": "p7aj2ynod8c31w1ji6wlw8is",
"parentId": "cmisc0aw003rz7qddt9wqza11",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "p7aj2ynod8c31w1ji6wlw8is",
"inchikey": "XYIBRDXRRQCHLP-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CC(C)=O"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc0aw003s17qdd9adjt0yw",
"routeId": "cmisc0avz03rx7qdd1lyc9pd1",
"moleculeId": "uotg333ldks8xtqdleyahkds",
"parentId": "cmisc0aw003rz7qddt9wqza11",
"reactionStepId": "gdqkkt8x8xt2yyq0an4shck6",
"isLeaf": false,
"molecule": {
"id": "uotg333ldks8xtqdleyahkds",
"inchikey": "JRBCLZODOKQGIQ-UHFFFAOYSA-N",
"smiles": "O=CC=CC(=C(c1ccc(F)cc1)c1ccc(F)cc1)n1cnnn1"
},
"reactionStep": {
"id": "gdqkkt8x8xt2yyq0an4shck6",
"reactionHash": "f91301ecfe9ba0e490c247ebd356e5e1605f1afd69dd23d94e26432781944e2f",
"template": null,
"metadata": "{\"ID\":\"US05070206;;241625\",\"rsmi\":\"O=[CH:4][C:5](=[C:6]([c:7]1[cH:8][cH:9][c:10]([F:11])[cH:12][cH:13]1)[c:14]1[cH:15][cH:16][c:17]([F:18])[cH:19][cH:20]1)[n:21]1[cH:22][n:23][n:24][n:25]1.c1ccc(P(c2ccccc2)(c2ccccc2)=[CH:3][CH:2]=[O:1])cc1>c1ccccc1>[O:1]=[CH:2][CH:3]=[CH:4][C:5](=[C:6]([c:7]1[cH:8][cH:9][c:10]([F:11])[cH:12][cH:13]1)[c:14]1[cH:15][cH:16][c:17]([F:18])[cH:19][cH:20]1)[n:21]1[cH:22][n:23][n:24][n:25]1\"}"
},
"children": [
{
"id": "cmisc0aw003s27qddarfz4f5l",
"routeId": "cmisc0avz03rx7qdd1lyc9pd1",
"moleculeId": "zsvuio22o8hga8bvq64ylk7u",
"parentId": "cmisc0aw003s17qdd9adjt0yw",
"reactionStepId": "kkrqmyk7pwk6rl15n0a2rysu",
"isLeaf": false,
"molecule": {
"id": "zsvuio22o8hga8bvq64ylk7u",
"inchikey": "YYOZLUSDYWSDAC-UHFFFAOYSA-N",
"smiles": "O=CC(=C(c1ccc(F)cc1)c1ccc(F)cc1)n1cnnn1"
},
"reactionStep": {
"id": "kkrqmyk7pwk6rl15n0a2rysu",
"reactionHash": "b1a42e175ead67312776e9027e320df621bb9ab0bcc40f4096b587948d63bf5f",
"template": null,
"metadata": "{\"ID\":\"US05070206;;241624\",\"rsmi\":\"[OH:1][CH2:2][C:3](=[C:4]([c:5]1[cH:6][cH:7][c:8]([F:9])[cH:10][cH:11]1)[c:12]1[cH:13][cH:14][c:15]([F:16])[cH:17][cH:18]1)[n:19]1[cH:20][n:21][n:22][n:23]1>ClCCl.O=[Cr](=O)(O)Cl.c1ccncc1>[O:1]=[CH:2][C:3](=[C:4]([c:5]1[cH:6][cH:7][c:8]([F:9])[cH:10][cH:11]1)[c:12]1[cH:13][cH:14][c:15]([F:16])[cH:17][cH:18]1)[n:19]1[cH:20][n:21][n:22][n:23]1\"}"
},
"children": [
{
"id": "cmisc0aw003s47qddueijca8b",
"routeId": "cmisc0avz03rx7qdd1lyc9pd1",
"moleculeId": "dhmshk2nfr89l37vq94j9lt5",
"parentId": "cmisc0aw003s27qddarfz4f5l",
"reactionStepId": "m7kmh3kryuq3nfrrngge4l4n",
"isLeaf": false,
"molecule": {
"id": "dhmshk2nfr89l37vq94j9lt5",
"inchikey": "QXEBHFUSNTZOMK-UHFFFAOYSA-N",
"smiles": "OCC(=C(c1ccc(F)cc1)c1ccc(F)cc1)n1cnnn1"
},
"reactionStep": {
"id": "m7kmh3kryuq3nfrrngge4l4n",
"reactionHash": "0930572a7fc933820e7acfaf93d62ba22ce08b2a07f08677f9a30ed5b2f4cb9b",
"template": null,
"metadata": "{\"ID\":\"US05070206;;241623\",\"rsmi\":\"O[C:2](=[O:1])[C:3](=[C:4]([c:5]1[cH:6][cH:7][c:8]([F:9])[cH:10][cH:11]1)[c:12]1[cH:13][cH:14][c:15]([F:16])[cH:17][cH:18]1)[n:19]1[cH:20][n:21][n:22][n:23]1>O=C(Cl)C(=O)Cl.[Al+3].[HH].[HH].[HH].[HH].[Li+].c1ccccc1.c1ccncc1>[OH:1][CH2:2][C:3](=[C:4]([c:5]1[cH:6][cH:7][c:8]([F:9])[cH:10][cH:11]1)[c:12]1[cH:13][cH:14][c:15]([F:16])[cH:17][cH:18]1)[n:19]1[cH:20][n:21][n:22][n:23]1\"}"
},
"children": [
{
"id": "cmisc0aw003s57qddyvgtfwbm",
"routeId": "cmisc0avz03rx7qdd1lyc9pd1",
"moleculeId": "e3okk1x6l9idwv2umruf5c6m",
"parentId": "cmisc0aw003s47qddueijca8b",
"reactionStepId": "if56knstbq3v4zfdhlyon2ca",
"isLeaf": false,
"molecule": {
"id": "e3okk1x6l9idwv2umruf5c6m",
"inchikey": "XVMZFSCRELXCHW-UHFFFAOYSA-N",
"smiles": "O=C(O)C(=C(c1ccc(F)cc1)c1ccc(F)cc1)n1cnnn1"
},
"reactionStep": {
"id": "if56knstbq3v4zfdhlyon2ca",
"reactionHash": "87fc23aaf5542d05c5d2046223cda3a171cc049aab5e29d1f64aec6d0d8a1ec1",
"template": null,
"metadata": "{\"ID\":\"US05070206;;241622\",\"rsmi\":\"CC[O:3][C:2](=[O:1])[C:4](=[C:5]([c:6]1[cH:7][cH:8][c:9]([F:10])[cH:11][cH:12]1)[c:13]1[cH:14][cH:15][c:16]([F:17])[cH:18][cH:19]1)[n:20]1[cH:21][n:22][n:23][n:24]1>CCO.O.[Li+].O>[O:1]=[C:2]([OH:3])[C:4](=[C:5]([c:6]1[cH:7][cH:8][c:9]([F:10])[cH:11][cH:12]1)[c:13]1[cH:14][cH:15][c:16]([F:17])[cH:18][cH:19]1)[n:20]1[cH:21][n:22][n:23][n:24]1\"}"
},
"children": [
{
"id": "cmisc0aw103s67qddqb2fcfy2",
"routeId": "cmisc0avz03rx7qdd1lyc9pd1",
"moleculeId": "xel2gt77tccdmf3tn46b6uaj",
"parentId": "cmisc0aw003s57qddyvgtfwbm",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "xel2gt77tccdmf3tn46b6uaj",
"inchikey": "AKFCLHYUPVOIFU-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C(=C(c1ccc(F)cc1)c1ccc(F)cc1)n1cnnn1"
},
"reactionStep": null,
"children": []
}
]
}
]
}
]
},
{
"id": "cmisc0aw003s37qdd335mtrkc",
"routeId": "cmisc0avz03rx7qdd1lyc9pd1",
"moleculeId": "zdgk5f2tt8xi367hn90w704g",
"parentId": "cmisc0aw003s17qdd9adjt0yw",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "zdgk5f2tt8xi367hn90w704g",
"inchikey": "CQCAYWAIRTVXIY-UHFFFAOYSA-N",
"smiles": "O=CC=P(c1ccccc1)(c1ccccc1)c1ccccc1"
},
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
}