Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CSc1sc(C(=N)NC(=O)OC(C)(C)C)cc1S(=O)(=O)c1cccc(-c2c(C)cccc2NC(=O)CCC(=O)O)c1
InChiKey
JUYYRWXWEWPZNF-UHFFFAOYSA-N
Route Content Hash
221b25e6b2869b60b7e21bedabb016eb9b478cd5e09e6becfb5e9db6a0e1c3b0
Route Signature
0e665dd8f7724a42a0ba10310eb0aca3e925e14380009d8e7032d59c0f0da748
Synthesis route with 5 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc089o02rj5idd8783j46s",
"signature": "0e665dd8f7724a42a0ba10310eb0aca3e925e14380009d8e7032d59c0f0da748",
"contentHash": "221b25e6b2869b60b7e21bedabb016eb9b478cd5e09e6becfb5e9db6a0e1c3b0",
"length": 5,
"isConvergent": true
},
"target": {
"id": "cmisc089o02ri5iddq3ec9c3o",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-00391",
"moleculeId": "u4rtqnhb881371anwsh1ykdu",
"routeLength": 5,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "u4rtqnhb881371anwsh1ykdu",
"inchikey": "JUYYRWXWEWPZNF-UHFFFAOYSA-N",
"smiles": "CSc1sc(C(=N)NC(=O)OC(C)(C)C)cc1S(=O)(=O)c1cccc(-c2c(C)cccc2NC(=O)CCC(=O)O)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc089p02rk5iddmqi4oeau",
"routeId": "cmisc089o02rj5idd8783j46s",
"moleculeId": "u4rtqnhb881371anwsh1ykdu",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20040009995A1;0728;125788\",\"rsmi\":\"CC[O:22][C:20]([CH2:19][CH2:18][C:16]([NH:15][c:14]1[c:13](-[c:12]2[cH:11][cH:10][cH:9][c:8]([S:5]([c:4]3[c:3]([S:2][CH3:1])[s:41][c:30]([C:31](=[NH:32])[NH:33][C:34](=[O:35])[O:36][C:37]([CH3:38])([CH3:39])[CH3:40])[cH:29]3)(=[O:6])=[O:7])[cH:28]2)[c:26]([CH3:27])[cH:25][cH:24][cH:23]1)=[O:17])=[O:21]>CO.[Li+].O>[CH3:1][S:2][c:3]1[c:4]([S:5](=[O:6])(=[O:7])[c:8]2[cH:9][cH:10][cH:11][c:12](-[c:13]3[c:14]([NH:15][C:16](=[O:17])[CH2:18][CH2:19][C:20](=[O:21])[OH:22])[cH:23][cH:24][cH:25][c:26]3[CH3:27])[cH:28]2)[cH:29][c:30]([C:31](=[NH:32])[NH:33][C:34](=[O:35])[O:36][C:37]([CH3:38])([CH3:39])[CH3:40])[s:41]1\"}",
"molecule": {
"id": "u4rtqnhb881371anwsh1ykdu",
"inchikey": "JUYYRWXWEWPZNF-UHFFFAOYSA-N",
"smiles": "CSc1sc(C(=N)NC(=O)OC(C)(C)C)cc1S(=O)(=O)c1cccc(-c2c(C)cccc2NC(=O)CCC(=O)O)c1"
},
"children": [
{
"id": "cmisc089p02rl5idd70etshq7",
"routeId": "cmisc089o02rj5idd8783j46s",
"moleculeId": "rra8wxlhgkw9eusucp074z0x",
"parentId": "cmisc089p02rk5iddmqi4oeau",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20040009995A1;0726;125787\",\"rsmi\":\"Cl[C:8]([CH2:7][CH2:6][C:4]([O:3][CH2:2][CH3:1])=[O:5])=[O:9].[NH2:10][c:11]1[c:12](-[c:13]2[cH:14][c:15]([S:16](=[O:17])(=[O:18])[c:19]3[c:20]([S:21][CH3:22])[s:23][c:24]([C:25](=[NH:26])[NH:27][C:28](=[O:29])[O:30][C:31]([CH3:32])([CH3:33])[CH3:34])[cH:35]3)[cH:36][cH:37][cH:38]2)[c:39]([CH3:40])[cH:41][cH:42][cH:43]1>C1CCOC1.CCOC(C)=O>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][CH2:7][C:8](=[O:9])[NH:10][c:11]1[c:12](-[c:13]2[cH:14][c:15]([S:16](=[O:17])(=[O:18])[c:19]3[c:20]([S:21][CH3:22])[s:23][c:24]([C:25](=[NH:26])[NH:27][C:28](=[O:29])[O:30][C:31]([CH3:32])([CH3:33])[CH3:34])[cH:35]3)[cH:36][cH:37][cH:38]2)[c:39]([CH3:40])[cH:41][cH:42][cH:43]1\"}",
"molecule": {
"id": "rra8wxlhgkw9eusucp074z0x",
"inchikey": "JUBLAWDKUWSTIF-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CCC(=O)Nc1cccc(C)c1-c1cccc(S(=O)(=O)c2cc(C(=N)NC(=O)OC(C)(C)C)sc2SC)c1"
},
"children": [
{
"id": "cmisc089p02rm5idd4kbigej7",
"routeId": "cmisc089o02rj5idd8783j46s",
"moleculeId": "epmr9b66nne8kfydlbd9u30s",
"parentId": "cmisc089p02rl5idd70etshq7",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "epmr9b66nne8kfydlbd9u30s",
"inchikey": "IXZFDJXHLQQSGQ-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CCC(=O)Cl"
},
"children": []
},
{
"id": "cmisc089p02rn5iddvnmgl9i2",
"routeId": "cmisc089o02rj5idd8783j46s",
"moleculeId": "vhsz6xh7w64hyd37wk5lngax",
"parentId": "cmisc089p02rl5idd70etshq7",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20040009995A1;0483;125742\",\"rsmi\":\"Br[c:12]1[cH:11][cH:10][cH:9][c:8]([S:5]([c:4]2[c:3]([S:2][CH3:1])[s:34][c:23]([C:24](=[NH:25])[NH:26][C:27](=[O:28])[O:29][C:30]([CH3:31])([CH3:32])[CH3:33])[cH:22]2)(=[O:6])=[O:7])[cH:21]1.CC1(C)OB([c:13]2[c:14]([NH2:15])[cH:16][cH:17][cH:18][c:19]2[CH3:20])OC1(C)C>CCO.Cc1ccccc1.O=C(O)O.[Na+].[Na+].c1ccc([PH](c2ccccc2)(c2ccccc2)[Pd]([PH](c2ccccc2)(c2ccccc2)c2ccccc2)([PH](c2ccccc2)(c2ccccc2)c2ccccc2)[PH](c2ccccc2)(c2ccccc2)c2ccccc2)cc1>[CH3:1][S:2][c:3]1[c:4]([S:5](=[O:6])(=[O:7])[c:8]2[cH:9][cH:10][cH:11][c:12](-[c:13]3[c:14]([NH2:15])[cH:16][cH:17][cH:18][c:19]3[CH3:20])[cH:21]2)[cH:22][c:23]([C:24](=[NH:25])[NH:26][C:27](=[O:28])[O:29][C:30]([CH3:31])([CH3:32])[CH3:33])[s:34]1\"}",
"molecule": {
"id": "vhsz6xh7w64hyd37wk5lngax",
"inchikey": "ZVSNWPVIRRPOML-UHFFFAOYSA-N",
"smiles": "CSc1sc(C(=N)NC(=O)OC(C)(C)C)cc1S(=O)(=O)c1cccc(-c2c(C)cccc2N)c1"
},
"children": [
{
"id": "cmisc089q02ro5iddh5bwc3j4",
"routeId": "cmisc089o02rj5idd8783j46s",
"moleculeId": "m8jscardvm2of9g52kxuzoc3",
"parentId": "cmisc089p02rn5iddvnmgl9i2",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20040009995A1;0499;125745\",\"rsmi\":\"CC(C)(C)OC(=O)O[C:20](=[O:21])[O:22][C:23]([CH3:24])([CH3:25])[CH3:26].[CH3:1][S:2][c:3]1[c:4]([S:5](=[O:6])(=[O:7])[c:8]2[cH:9][c:10]([Br:11])[cH:12][cH:13][cH:14]2)[cH:15][c:16]([C:17](=[NH:18])[NH2:19])[s:27]1>CCN(C(C)C)C(C)C.CCOC(C)=O.CN(C)C=O.O=C(O)C(F)(F)F>[CH3:1][S:2][c:3]1[c:4]([S:5](=[O:6])(=[O:7])[c:8]2[cH:9][c:10]([Br:11])[cH:12][cH:13][cH:14]2)[cH:15][c:16]([C:17](=[NH:18])[NH:19][C:20](=[O:21])[O:22][C:23]([CH3:24])([CH3:25])[CH3:26])[s:27]1\"}",
"molecule": {
"id": "m8jscardvm2of9g52kxuzoc3",
"inchikey": "AOUMAODPLMTFCM-UHFFFAOYSA-N",
"smiles": "CSc1sc(C(=N)NC(=O)OC(C)(C)C)cc1S(=O)(=O)c1cccc(Br)c1"
},
"children": [
{
"id": "cmisc089q02rq5idd6gcq0nio",
"routeId": "cmisc089o02rj5idd8783j46s",
"moleculeId": "fqrb2g3v55yvlrjtvwohryhl",
"parentId": "cmisc089q02ro5iddh5bwc3j4",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "fqrb2g3v55yvlrjtvwohryhl",
"inchikey": "DYHSDKLCOJIUFX-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)OC(=O)OC(C)(C)C"
},
"children": []
},
{
"id": "cmisc089q02rr5iddco9intqa",
"routeId": "cmisc089o02rj5idd8783j46s",
"moleculeId": "wpfrdxg401khgjxo9x4uo3sj",
"parentId": "cmisc089q02ro5iddh5bwc3j4",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "wpfrdxg401khgjxo9x4uo3sj",
"inchikey": "ZNRJWLLKRMWGGV-UHFFFAOYSA-N",
"smiles": "CSc1sc(C(=N)N)cc1S(=O)(=O)c1cccc(Br)c1"
},
"children": []
}
]
},
{
"id": "cmisc089q02rp5idd1lcccqmh",
"routeId": "cmisc089o02rj5idd8783j46s",
"moleculeId": "fifkpbx04nn0swuyxvxcl9vz",
"parentId": "cmisc089p02rn5iddvnmgl9i2",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20040009995A1;0481;125741\",\"rsmi\":\"Br[c:8]1[c:2]([CH3:1])[cH:3][cH:4][cH:5][c:6]1[NH2:7].[BH:9]1[O:10][C:11]([CH3:12])([CH3:13])[C:14]([CH3:15])([CH3:16])[O:17]1>C1COCCO1.CCN(CC)CC.Cl[Pd](Cl)([PH](c1ccccc1)(c1ccccc1)c1ccccc1)[PH](c1ccccc1)(c1ccccc1)c1ccccc1>[CH3:1][c:2]1[cH:3][cH:4][cH:5][c:6]([NH2:7])[c:8]1[B:9]1[O:10][C:11]([CH3:12])([CH3:13])[C:14]([CH3:15])([CH3:16])[O:17]1\"}",
"molecule": {
"id": "fifkpbx04nn0swuyxvxcl9vz",
"inchikey": "UVWPWCJNTASFAF-UHFFFAOYSA-N",
"smiles": "Cc1cccc(N)c1B1OC(C)(C)C(C)(C)O1"
},
"children": [
{
"id": "cmisc089q02rs5iddb87acwzn",
"routeId": "cmisc089o02rj5idd8783j46s",
"moleculeId": "lp0rvbtgoxyvsl0ckn7qxnic",
"parentId": "cmisc089q02rp5idd1lcccqmh",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "lp0rvbtgoxyvsl0ckn7qxnic",
"inchikey": "UCFSYHMCKWNKAH-UHFFFAOYSA-N",
"smiles": "CC1(C)OBOC1(C)C"
},
"children": []
},
{
"id": "cmisc089r02rt5iddndjv4knw",
"routeId": "cmisc089o02rj5idd8783j46s",
"moleculeId": "r5j7vxlmjmz4z00w2ld492p2",
"parentId": "cmisc089q02rp5idd1lcccqmh",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20040009995A1;0479;125740\",\"rsmi\":\"O=[N+:7]([O-])[c:6]1[cH:5][cH:4][cH:3][c:2]([CH3:1])[c:8]1[Br:9]>Cl.[Fe].N>[CH3:1][c:2]1[cH:3][cH:4][cH:5][c:6]([NH2:7])[c:8]1[Br:9]\"}",
"molecule": {
"id": "r5j7vxlmjmz4z00w2ld492p2",
"inchikey": "VJNUZLYTGSGDHR-UHFFFAOYSA-N",
"smiles": "Cc1cccc(N)c1Br"
},
"children": [
{
"id": "cmisc089r02ru5iddcvin47a2",
"routeId": "cmisc089o02rj5idd8783j46s",
"moleculeId": "e3pmp4nuq1ewo361vpx97m6i",
"parentId": "cmisc089r02rt5iddndjv4knw",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "e3pmp4nuq1ewo361vpx97m6i",
"inchikey": "GCAAVRIWNMTOKB-UHFFFAOYSA-N",
"smiles": "Cc1cccc([N+](=O)[O-])c1Br"
},
"children": []
}
]
}
]
}
]
}
]
}
]
}
}