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)NCCN)c1
InChiKey
SPSDMMABCDUDEI-UHFFFAOYSA-N
Route Content Hash
d06366876cb0caa72685e540180c97209348a6dc477b77e086626d19067712d7
Route Signature
a896853e7a99b091acd4c7620ace5701849f5d5ca169d4bacfc027dd156fe7ae
Synthesis route with 4 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0854029n5iddobquro5c",
"signature": "a896853e7a99b091acd4c7620ace5701849f5d5ca169d4bacfc027dd156fe7ae",
"contentHash": "d06366876cb0caa72685e540180c97209348a6dc477b77e086626d19067712d7",
"length": 4,
"isConvergent": true
},
"target": {
"id": "cmisc0854029m5idd016vg04h",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-01683",
"moleculeId": "pnfgaqyrxt934p9lrbtrau10",
"routeLength": 4,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "pnfgaqyrxt934p9lrbtrau10",
"inchikey": "SPSDMMABCDUDEI-UHFFFAOYSA-N",
"smiles": "CSc1sc(C(=N)NC(=O)OC(C)(C)C)cc1S(=O)(=O)c1cccc(-c2c(C)cccc2NC(=O)NCCN)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0855029o5iddzdzlwx0s",
"routeId": "cmisc0854029n5iddobquro5c",
"moleculeId": "pnfgaqyrxt934p9lrbtrau10",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20040009995A1;1066;125855\",\"rsmi\":\"O=[N+]([O-])c1ccc(O[C:16](Cl)=[O:17])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:22][cH:23][cH:24][c:25]3[CH3:26])[cH:27]2)[cH:28][c:29]([C:30](=[NH:31])[NH:32][C:33](=[O:34])[O:35][C:36]([CH3:37])([CH3:38])[CH3:39])[s:40]1.[NH2:18][CH2:19][CH2:20][NH2:21]>CCN(CC)CC.ClCCl.c1ccncc1>[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])[NH:18][CH2:19][CH2:20][NH2:21])[cH:22][cH:23][cH:24][c:25]3[CH3:26])[cH:27]2)[cH:28][c:29]([C:30](=[NH:31])[NH:32][C:33](=[O:34])[O:35][C:36]([CH3:37])([CH3:38])[CH3:39])[s:40]1\"}",
"molecule": {
"id": "pnfgaqyrxt934p9lrbtrau10",
"inchikey": "SPSDMMABCDUDEI-UHFFFAOYSA-N",
"smiles": "CSc1sc(C(=N)NC(=O)OC(C)(C)C)cc1S(=O)(=O)c1cccc(-c2c(C)cccc2NC(=O)NCCN)c1"
},
"children": [
{
"id": "cmisc0855029p5idd17njfg11",
"routeId": "cmisc0854029n5iddobquro5c",
"moleculeId": "vhsz6xh7w64hyd37wk5lngax",
"parentId": "cmisc0855029o5iddzdzlwx0s",
"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": "cmisc0855029s5idd8slz18he",
"routeId": "cmisc0854029n5iddobquro5c",
"moleculeId": "m8jscardvm2of9g52kxuzoc3",
"parentId": "cmisc0855029p5idd17njfg11",
"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": "cmisc0856029u5iddrleocxlv",
"routeId": "cmisc0854029n5iddobquro5c",
"moleculeId": "fqrb2g3v55yvlrjtvwohryhl",
"parentId": "cmisc0855029s5idd8slz18he",
"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": "cmisc0856029v5iddgz00acd7",
"routeId": "cmisc0854029n5iddobquro5c",
"moleculeId": "wpfrdxg401khgjxo9x4uo3sj",
"parentId": "cmisc0855029s5idd8slz18he",
"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": "cmisc0856029t5iddwb30amot",
"routeId": "cmisc0854029n5iddobquro5c",
"moleculeId": "fifkpbx04nn0swuyxvxcl9vz",
"parentId": "cmisc0855029p5idd17njfg11",
"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": "cmisc0856029w5iddhj6jo1ik",
"routeId": "cmisc0854029n5iddobquro5c",
"moleculeId": "lp0rvbtgoxyvsl0ckn7qxnic",
"parentId": "cmisc0856029t5iddwb30amot",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "lp0rvbtgoxyvsl0ckn7qxnic",
"inchikey": "UCFSYHMCKWNKAH-UHFFFAOYSA-N",
"smiles": "CC1(C)OBOC1(C)C"
},
"children": []
},
{
"id": "cmisc0856029x5idd98l89von",
"routeId": "cmisc0854029n5iddobquro5c",
"moleculeId": "r5j7vxlmjmz4z00w2ld492p2",
"parentId": "cmisc0856029t5iddwb30amot",
"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": [
{
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"isLeaf": true,
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"metadata": null,
"molecule": {
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"inchikey": "GCAAVRIWNMTOKB-UHFFFAOYSA-N",
"smiles": "Cc1cccc([N+](=O)[O-])c1Br"
},
"children": []
}
]
}
]
}
]
},
{
"id": "cmisc0855029q5idd36tq8eqk",
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"molecule": {
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"inchikey": "PIICEJLVQHRZGT-UHFFFAOYSA-N",
"smiles": "NCCN"
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{
"id": "cmisc0855029r5iddzpcophza",
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"moleculeId": "sh2my0ruvn2m5gc9llggwto3",
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"molecule": {
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"inchikey": "NXLNNXIXOYSCMB-UHFFFAOYSA-N",
"smiles": "O=C(Cl)Oc1ccc([N+](=O)[O-])cc1"
},
"children": []
}
]
}
}