Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCOC(=O)Cc1ccc(OC)c(-c2ccc(NC(C)=O)cc2CN(CC)C(=O)OCc2ccccc2)c1
InChiKey
JIHCNOZCHIACGZ-UHFFFAOYSA-N
Route Content Hash
ffd3fa4e79e58582d54c824eb42e03d2c0897517eff142116cd6004e153af814
Route Signature
4d6e1f0bfd9c9b12ee1a5d2fa0c4ffd9c2ee6ee51e9e3f5186d65b35018df9b8
Synthesis route with 7 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0b5304tr7qddwtfd6izj",
"signature": "4d6e1f0bfd9c9b12ee1a5d2fa0c4ffd9c2ee6ee51e9e3f5186d65b35018df9b8",
"contentHash": "ffd3fa4e79e58582d54c824eb42e03d2c0897517eff142116cd6004e153af814",
"length": 7,
"isConvergent": false
},
"target": {
"id": "cmisc0b5304tq7qddwfbdw1lk",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-00180",
"moleculeId": "ckis1xu02bs42pmqtg25mb87",
"routeLength": 7,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "ckis1xu02bs42pmqtg25mb87",
"inchikey": "JIHCNOZCHIACGZ-UHFFFAOYSA-N",
"smiles": "CCOC(=O)Cc1ccc(OC)c(-c2ccc(NC(C)=O)cc2CN(CC)C(=O)OCc2ccccc2)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0b5404ts7qdd9d6v0anc",
"routeId": "cmisc0b5304tr7qddwtfd6izj",
"moleculeId": "ckis1xu02bs42pmqtg25mb87",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120058123A1;1106;1188277\",\"rsmi\":\"Cl[C:33]([CH3:34])=[O:35].[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][c:7]1[cH:8][cH:9][c:10]([O:11][CH3:12])[c:13](-[c:14]2[c:15]([CH2:16][N:17]([CH2:18][CH3:19])[C:20](=[O:21])[O:22][CH2:23][c:24]3[cH:25][cH:26][cH:27][cH:28][cH:29]3)[cH:30][c:31]([NH2:32])[cH:36][cH:37]2)[cH:38]1>>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][c:7]1[cH:8][cH:9][c:10]([O:11][CH3:12])[c:13](-[c:14]2[c:15]([CH2:16][N:17]([CH2:18][CH3:19])[C:20](=[O:21])[O:22][CH2:23][c:24]3[cH:25][cH:26][cH:27][cH:28][cH:29]3)[cH:30][c:31]([NH:32][C:33]([CH3:34])=[O:35])[cH:36][cH:37]2)[cH:38]1\"}",
"molecule": {
"id": "ckis1xu02bs42pmqtg25mb87",
"inchikey": "JIHCNOZCHIACGZ-UHFFFAOYSA-N",
"smiles": "CCOC(=O)Cc1ccc(OC)c(-c2ccc(NC(C)=O)cc2CN(CC)C(=O)OCc2ccccc2)c1"
},
"children": [
{
"id": "cmisc0b5404tt7qddjrsj8r40",
"routeId": "cmisc0b5304tr7qddwtfd6izj",
"moleculeId": "eusmw5nvkgj6xw4iukfwwzxn",
"parentId": "cmisc0b5404ts7qdd9d6v0anc",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "eusmw5nvkgj6xw4iukfwwzxn",
"inchikey": "WETWJCDKMRHUPV-UHFFFAOYSA-N",
"smiles": "CC(=O)Cl"
},
"children": []
},
{
"id": "cmisc0b5404tu7qddupolj3de",
"routeId": "cmisc0b5304tr7qddwtfd6izj",
"moleculeId": "sllckueyjazpuqwzxfdkmhje",
"parentId": "cmisc0b5404ts7qdd9d6v0anc",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120058123A1;0706;1188094\",\"rsmi\":\"O=[N+:32]([O-])[c:31]1[cH:30][c:15]([CH2:16][N:17]([CH2:18][CH3:19])[C:20](=[O:21])[O:22][CH2:23][c:24]2[cH:25][cH:26][cH:27][cH:28][cH:29]2)[c:14](-[c:13]2[c:10]([O:11][CH3:12])[cH:9][cH:8][c:7]([CH2:6][C:4]([O:3][CH2:2][CH3:1])=[O:5])[cH:35]2)[cH:34][cH:33]1>CCO.CCOC(C)=O.Cl.Cl[Sn]Cl>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][c:7]1[cH:8][cH:9][c:10]([O:11][CH3:12])[c:13](-[c:14]2[c:15]([CH2:16][N:17]([CH2:18][CH3:19])[C:20](=[O:21])[O:22][CH2:23][c:24]3[cH:25][cH:26][cH:27][cH:28][cH:29]3)[cH:30][c:31]([NH2:32])[cH:33][cH:34]2)[cH:35]1\"}",
"molecule": {
"id": "sllckueyjazpuqwzxfdkmhje",
"inchikey": "WEYSLOWQYNOMCX-UHFFFAOYSA-N",
"smiles": "CCOC(=O)Cc1ccc(OC)c(-c2ccc(N)cc2CN(CC)C(=O)OCc2ccccc2)c1"
},
"children": [
{
"id": "cmisc0b5404tv7qddf6cc8ujk",
"routeId": "cmisc0b5304tr7qddwtfd6izj",
"moleculeId": "ix2oqxphn8umrscn542dibbg",
"parentId": "cmisc0b5404tu7qddupolj3de",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120058123A1;0705;1188093\",\"rsmi\":\"Cl[C:20](=[O:21])[O:22][CH2:23][c:24]1[cH:25][cH:26][cH:27][cH:28][cH:29]1.[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][c:7]1[cH:8][cH:9][c:10]([O:11][CH3:12])[c:13](-[c:14]2[c:15]([CH2:16][NH:17][CH2:18][CH3:19])[cH:30][c:31]([N+:32](=[O:33])[O-:34])[cH:35][cH:36]2)[cH:37]1>>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][c:7]1[cH:8][cH:9][c:10]([O:11][CH3:12])[c:13](-[c:14]2[c:15]([CH2:16][N:17]([CH2:18][CH3:19])[C:20](=[O:21])[O:22][CH2:23][c:24]3[cH:25][cH:26][cH:27][cH:28][cH:29]3)[cH:30][c:31]([N+:32](=[O:33])[O-:34])[cH:35][cH:36]2)[cH:37]1\"}",
"molecule": {
"id": "ix2oqxphn8umrscn542dibbg",
"inchikey": "MCTZCAUYOKRUHG-UHFFFAOYSA-N",
"smiles": "CCOC(=O)Cc1ccc(OC)c(-c2ccc([N+](=O)[O-])cc2CN(CC)C(=O)OCc2ccccc2)c1"
},
"children": [
{
"id": "cmisc0b5404tw7qddjdqw7kpg",
"routeId": "cmisc0b5304tr7qddwtfd6izj",
"moleculeId": "sutbavnlilzi6l3144b3xtk8",
"parentId": "cmisc0b5404tv7qddf6cc8ujk",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120058123A1;0704;1188092\",\"rsmi\":\"O=[CH:4][c:5]1[c:6](-[c:7]2[cH:8][c:9]([CH2:10][C:11](=[O:12])[O:13][CH2:14][CH3:15])[cH:16][cH:17][c:18]2[O:19][CH3:20])[cH:21][cH:22][c:23]([N+:24](=[O:25])[O-:26])[cH:27]1.[CH3:1][CH2:2][NH2:3]>>[CH3:1][CH2:2][NH:3][CH2:4][c:5]1[c:6](-[c:7]2[cH:8][c:9]([CH2:10][C:11](=[O:12])[O:13][CH2:14][CH3:15])[cH:16][cH:17][c:18]2[O:19][CH3:20])[cH:21][cH:22][c:23]([N+:24](=[O:25])[O-:26])[cH:27]1\"}",
"molecule": {
"id": "sutbavnlilzi6l3144b3xtk8",
"inchikey": "LVKKYMFNZCANAD-UHFFFAOYSA-N",
"smiles": "CCNCc1cc([N+](=O)[O-])ccc1-c1cc(CC(=O)OCC)ccc1OC"
},
"children": [
{
"id": "cmisc0b5404ty7qddu55dpmc1",
"routeId": "cmisc0b5304tr7qddwtfd6izj",
"moleculeId": "xcvdofvkqv7k5e22exglishr",
"parentId": "cmisc0b5404tw7qddjdqw7kpg",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "xcvdofvkqv7k5e22exglishr",
"inchikey": "QUSNBJAOOMFDIB-UHFFFAOYSA-N",
"smiles": "CCN"
},
"children": []
},
{
"id": "cmisc0b5404tz7qddaaxld7tt",
"routeId": "cmisc0b5304tr7qddwtfd6izj",
"moleculeId": "pjbfm9jsjyfaxgh35vqrjsvl",
"parentId": "cmisc0b5404tw7qddjdqw7kpg",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120058123A1;0703;1188091\",\"rsmi\":\"Br[c:14]1[c:15]([CH:16]=[O:17])[cH:18][c:19]([N+:20](=[O:21])[O-:22])[cH:23][cH:24]1.CC1(C)OB([c:13]2[c:10]([O:11][CH3:12])[cH:9][cH:8][c:7]([CH2:6][C:4]([O:3][CH2:2][CH3:1])=[O:5])[cH:25]2)OC1(C)C>>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][c:7]1[cH:8][cH:9][c:10]([O:11][CH3:12])[c:13](-[c:14]2[c:15]([CH:16]=[O:17])[cH:18][c:19]([N+:20](=[O:21])[O-:22])[cH:23][cH:24]2)[cH:25]1\"}",
"molecule": {
"id": "pjbfm9jsjyfaxgh35vqrjsvl",
"inchikey": "BABVCFCBROODAD-UHFFFAOYSA-N",
"smiles": "CCOC(=O)Cc1ccc(OC)c(-c2ccc([N+](=O)[O-])cc2C=O)c1"
},
"children": [
{
"id": "cmisc0b5504u07qddju7uk5cw",
"routeId": "cmisc0b5304tr7qddwtfd6izj",
"moleculeId": "lihv8gqqn5169r4w9fld2trz",
"parentId": "cmisc0b5404tz7qddaaxld7tt",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120058123A1;0676;1188080\",\"rsmi\":\"Br[c:9]1[cH:8][c:7]([CH2:6][C:4]([O:3][CH2:2][CH3:1])=[O:5])[cH:23][cH:22][c:19]1[O:20][CH3:21].CC1(C)OB([B:10]2[O:11][C:12]([CH3:13])([CH3:14])[C:15]([CH3:16])([CH3:17])[O:18]2)OC1(C)C>C1COCCO1.CC(=O)O.Cl[Pd]Cl.[Fe+2].[K+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][c:7]1[cH:8][c:9]([B:10]2[O:11][C:12]([CH3:13])([CH3:14])[C:15]([CH3:16])([CH3:17])[O:18]2)[c:19]([O:20][CH3:21])[cH:22][cH:23]1\"}",
"molecule": {
"id": "lihv8gqqn5169r4w9fld2trz",
"inchikey": "XBSUKMMUZUPEQR-UHFFFAOYSA-N",
"smiles": "CCOC(=O)Cc1ccc(OC)c(B2OC(C)(C)C(C)(C)O2)c1"
},
"children": [
{
"id": "cmisc0b5504u27qddoj749ldx",
"routeId": "cmisc0b5304tr7qddwtfd6izj",
"moleculeId": "i3n48q7plwaq0oz9th5dsywf",
"parentId": "cmisc0b5504u07qddju7uk5cw",
"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": "cmisc0b5504u37qdd5byjxgej",
"routeId": "cmisc0b5304tr7qddwtfd6izj",
"moleculeId": "sav8in9rfw1ukoa34o2in4nj",
"parentId": "cmisc0b5504u07qddju7uk5cw",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120058123A1;0675;1188079\",\"rsmi\":\"O[C:4](=[O:5])[CH2:6][c:7]1[cH:8][c:9]([Br:10])[c:11]([O:12][CH3:13])[cH:14][cH:15]1.[CH3:1][CH2:2][OH:3]>>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][c:7]1[cH:8][c:9]([Br:10])[c:11]([O:12][CH3:13])[cH:14][cH:15]1\"}",
"molecule": {
"id": "sav8in9rfw1ukoa34o2in4nj",
"inchikey": "YMZZEMPQYJBPFT-UHFFFAOYSA-N",
"smiles": "CCOC(=O)Cc1ccc(OC)c(Br)c1"
},
"children": [
{
"id": "cmisc0b5504u47qdd7ib6ik9z",
"routeId": "cmisc0b5304tr7qddwtfd6izj",
"moleculeId": "i509yw5f6p415a6f7h630qex",
"parentId": "cmisc0b5504u37qdd5byjxgej",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "i509yw5f6p415a6f7h630qex",
"inchikey": "LFQSCWFLJHTTHZ-UHFFFAOYSA-N",
"smiles": "CCO"
},
"children": []
},
{
"id": "cmisc0b5504u57qddvjd9kbzf",
"routeId": "cmisc0b5304tr7qddwtfd6izj",
"moleculeId": "qomto8zwjkqo2bnk8w4qizr7",
"parentId": "cmisc0b5504u37qdd5byjxgej",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "qomto8zwjkqo2bnk8w4qizr7",
"inchikey": "POTVGQUUEQTPNA-UHFFFAOYSA-N",
"smiles": "COc1ccc(CC(=O)O)cc1Br"
},
"children": []
}
]
}
]
},
{
"id": "cmisc0b5504u17qddhm6u5bsg",
"routeId": "cmisc0b5304tr7qddwtfd6izj",
"moleculeId": "wldmdjm4rzonnkbkqf483nsr",
"parentId": "cmisc0b5404tz7qddaaxld7tt",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "wldmdjm4rzonnkbkqf483nsr",
"inchikey": "LJASZNNBVOTAAN-UHFFFAOYSA-N",
"smiles": "O=Cc1cc([N+](=O)[O-])ccc1Br"
},
"children": []
}
]
}
]
},
{
"id": "cmisc0b5404tx7qddnkbh9doj",
"routeId": "cmisc0b5304tr7qddwtfd6izj",
"moleculeId": "ajpye5etjcbvu8nzkwwrcytx",
"parentId": "cmisc0b5404tv7qddf6cc8ujk",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ajpye5etjcbvu8nzkwwrcytx",
"inchikey": "HSDAJNMJOMSNEV-UHFFFAOYSA-N",
"smiles": "O=C(Cl)OCc1ccccc1"
},
"children": []
}
]
}
]
}
]
}
}