Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CN(Cc1cn(C)cn1)C[C@H]1CN(S(=O)(=O)c2cccs2)CCN1c1ccc(C(C)(O)C(F)(F)F)cc1
InChiKey
DVVCFRVMWLVAKO-BBQAJUCSSA-N
Route Content Hash
ca744f170f39cf8104afc0e1145152b1d0ba2ab5e8c607b309ce216095b329dc
Route Signature
ae58c50b263f689e546ae48224275747984ad84eb0908ebc8b6c05ad990176a4
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": "cmisc0b1004cu7qddiz0x646w",
"signature": "ae58c50b263f689e546ae48224275747984ad84eb0908ebc8b6c05ad990176a4",
"contentHash": "ca744f170f39cf8104afc0e1145152b1d0ba2ab5e8c607b309ce216095b329dc",
"length": 7,
"isConvergent": false
},
"target": {
"id": "cmisc0b1004ct7qdd1kd5udwn",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-00166",
"moleculeId": "xj8ylvmnicthxr55b9bye8bv",
"routeLength": 7,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "xj8ylvmnicthxr55b9bye8bv",
"inchikey": "DVVCFRVMWLVAKO-BBQAJUCSSA-N",
"smiles": "CN(Cc1cn(C)cn1)C[C@H]1CN(S(=O)(=O)c2cccs2)CCN1c1ccc(C(C)(O)C(F)(F)F)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0b1104cv7qddaciotc05",
"routeId": "cmisc0b1004cu7qddiz0x646w",
"moleculeId": "xj8ylvmnicthxr55b9bye8bv",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08431563B2;1198;1315885\",\"rsmi\":\"O=[CH:6][c:5]1[n:4][cH:3][n:2]([CH3:1])[cH:37]1.[NH:7]([CH3:8])[CH2:9][C@H:10]1[CH2:11][N:12]([S:13](=[O:14])(=[O:15])[c:16]2[cH:17][cH:18][cH:19][s:20]2)[CH2:21][CH2:22][N:23]1[c:24]1[cH:25][cH:26][c:27]([C:28]([CH3:29])([OH:30])[C:31]([F:32])([F:33])[F:34])[cH:35][cH:36]1>CC(=O)O.CC(=O)OB(OC(C)=O)OC(C)=O.CO.ClCCCl.[Na+]>[CH3:1][n:2]1[cH:3][n:4][c:5]([CH2:6][N:7]([CH3:8])[CH2:9][C@H:10]2[CH2:11][N:12]([S:13](=[O:14])(=[O:15])[c:16]3[cH:17][cH:18][cH:19][s:20]3)[CH2:21][CH2:22][N:23]2[c:24]2[cH:25][cH:26][c:27]([C:28]([CH3:29])([OH:30])[C:31]([F:32])([F:33])[F:34])[cH:35][cH:36]2)[cH:37]1\"}",
"molecule": {
"id": "xj8ylvmnicthxr55b9bye8bv",
"inchikey": "DVVCFRVMWLVAKO-BBQAJUCSSA-N",
"smiles": "CN(Cc1cn(C)cn1)C[C@H]1CN(S(=O)(=O)c2cccs2)CCN1c1ccc(C(C)(O)C(F)(F)F)cc1"
},
"children": [
{
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"parentId": "cmisc0b1104cv7qddaciotc05",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08431563B2;1197;1315884\",\"rsmi\":\"CS(=O)(=O)O[CH2:3][C@H:4]1[CH2:5][N:6]([S:7](=[O:8])(=[O:9])[c:10]2[cH:11][cH:12][cH:13][s:14]2)[CH2:15][CH2:16][N:17]1[c:18]1[cH:19][cH:20][c:21]([C:22]([CH3:23])([OH:24])[C:25]([F:26])([F:27])[F:28])[cH:29][cH:30]1.[CH3:1][NH2:2]>C1CCOC1>[CH3:1][NH:2][CH2:3][C@H:4]1[CH2:5][N:6]([S:7](=[O:8])(=[O:9])[c:10]2[cH:11][cH:12][cH:13][s:14]2)[CH2:15][CH2:16][N:17]1[c:18]1[cH:19][cH:20][c:21]([C:22]([CH3:23])([OH:24])[C:25]([F:26])([F:27])[F:28])[cH:29][cH:30]1\"}",
"molecule": {
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"inchikey": "POWJRCVJWBNFQH-ATNAJCNCSA-N",
"smiles": "CNC[C@H]1CN(S(=O)(=O)c2cccs2)CCN1c1ccc(C(C)(O)C(F)(F)F)cc1"
},
"children": [
{
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"template": null,
"metadata": "{\"ID\":\"US08431563B2;0652;1315727\",\"rsmi\":\"Cl[S:24]([CH3:25])(=[O:26])=[O:27].[CH3:1][C:2]([OH:3])([c:4]1[cH:5][cH:6][c:7]([N:8]2[CH2:9][CH2:10][N:11]([S:12](=[O:13])(=[O:14])[c:15]3[cH:16][cH:17][cH:18][s:19]3)[CH2:20][C@@H:21]2[CH2:22][OH:23])[cH:28][cH:29]1)[C:30]([F:31])([F:32])[F:33]>CCN(CC)CC.ClCCl.O>[CH3:1][C:2]([OH:3])([c:4]1[cH:5][cH:6][c:7]([N:8]2[CH2:9][CH2:10][N:11]([S:12](=[O:13])(=[O:14])[c:15]3[cH:16][cH:17][cH:18][s:19]3)[CH2:20][C@@H:21]2[CH2:22][O:23][S:24]([CH3:25])(=[O:26])=[O:27])[cH:28][cH:29]1)[C:30]([F:31])([F:32])[F:33]\"}",
"molecule": {
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"inchikey": "XVEDBBXULLXPSC-PYUWXLGESA-N",
"smiles": "CC(O)(c1ccc(N2CCN(S(=O)(=O)c3cccs3)C[C@@H]2COS(C)(=O)=O)cc1)C(F)(F)F"
},
"children": [
{
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"metadata": "{\"ID\":\"US08431563B2;0651;1315726\",\"rsmi\":\"c1ccc(C[O:23][CH2:22][C@@H:21]2[N:8]([c:7]3[cH:6][cH:5][c:4]([C:2]([CH3:1])([OH:3])[C:26]([F:27])([F:28])[F:29])[cH:25][cH:24]3)[CH2:9][CH2:10][N:11]([S:12](=[O:13])(=[O:14])[c:15]3[cH:16][cH:17][cH:18][s:19]3)[CH2:20]2)cc1>CO.ClB(Cl)Cl.ClCCl>[CH3:1][C:2]([OH:3])([c:4]1[cH:5][cH:6][c:7]([N:8]2[CH2:9][CH2:10][N:11]([S:12](=[O:13])(=[O:14])[c:15]3[cH:16][cH:17][cH:18][s:19]3)[CH2:20][C@@H:21]2[CH2:22][OH:23])[cH:24][cH:25]1)[C:26]([F:27])([F:28])[F:29]\"}",
"molecule": {
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"inchikey": "ZYSYEODCVHAPGO-LDCVWXEPSA-N",
"smiles": "CC(O)(c1ccc(N2CCN(S(=O)(=O)c3cccs3)C[C@@H]2CO)cc1)C(F)(F)F"
},
"children": [
{
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"metadata": "{\"ID\":\"US08431563B2;0650;1315725\",\"rsmi\":\"Br[c:7]1[cH:6][cH:5][c:4]([C:2]([CH3:1])([OH:3])[C:33]([F:34])([F:35])[F:36])[cH:32][cH:31]1.[NH:8]1[CH2:9][CH2:10][N:11]([S:12](=[O:13])(=[O:14])[c:15]2[cH:16][cH:17][cH:18][s:19]2)[CH2:20][C@@H:21]1[CH2:22][O:23][CH2:24][c:25]1[cH:26][cH:27][cH:28][cH:29][cH:30]1>CC(C)(C)O.COC(C)(C)C.Cc1ccccc1.O.[Na+]>[CH3:1][C:2]([OH:3])([c:4]1[cH:5][cH:6][c:7]([N:8]2[CH2:9][CH2:10][N:11]([S:12](=[O:13])(=[O:14])[c:15]3[cH:16][cH:17][cH:18][s:19]3)[CH2:20][C@@H:21]2[CH2:22][O:23][CH2:24][c:25]2[cH:26][cH:27][cH:28][cH:29][cH:30]2)[cH:31][cH:32]1)[C:33]([F:34])([F:35])[F:36]\"}",
"molecule": {
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"inchikey": "ONNMZDRCBKFRLC-LETIRJCYSA-N",
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"molecule": {
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"smiles": "CC(O)(c1ccc(Br)cc1)C(F)(F)F"
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{
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"metadata": "{\"ID\":\"US08431563B2;0649;1315724\",\"rsmi\":\"Cl[S:2](=[O:1])(=[O:3])[c:4]1[cH:5][cH:6][cH:7][s:8]1.[NH:9]1[CH2:10][CH2:11][NH:12][C@@H:13]([CH2:14][O:15][CH2:16][c:17]2[cH:18][cH:19][cH:20][cH:21][cH:22]2)[CH2:23]1>CCN(CC)CC.Cl.Cl.ClCCl.O>[O:1]=[S:2](=[O:3])([c:4]1[cH:5][cH:6][cH:7][s:8]1)[N:9]1[CH2:10][CH2:11][NH:12][C@@H:13]([CH2:14][O:15][CH2:16][c:17]2[cH:18][cH:19][cH:20][cH:21][cH:22]2)[CH2:23]1\"}",
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{
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"metadata": "{\"ID\":\"US08431563B2;0648;1315723\",\"rsmi\":\"O=[C:9]1[C@H:8]([CH2:7][O:6][CH2:5][c:4]2[cH:3][cH:2][cH:1][cH:15][cH:14]2)[NH:13][C:12](=O)[CH2:11][NH:10]1>C1CCOC1.[Al+3].[HH].[HH].[HH].[HH].[Li+]>[cH:1]1[cH:2][cH:3][c:4]([CH2:5][O:6][CH2:7][C@H:8]2[CH2:9][NH:10][CH2:11][CH2:12][NH:13]2)[cH:14][cH:15]1\"}",
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{
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{
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{
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}