Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCOc1cc(Oc2ccc(S(C)(=O)=O)nc2)cc2cc(C3=NCC(CCO)S3)[nH]c12
InChiKey
RKCUSOPVJHJDKZ-UHFFFAOYSA-N
Route Content Hash
895b845bb6175d71f3ab5e3e41d7cb0fc2d98ea8020912ac2a1f594e036da473
Route Signature
0d2db9371ca4ec94f4a9eb29989a404346cb4c794ed807eca6640ca948e0be2b
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": "cmisc0b0w04ce7qddk7hgmn5a",
"signature": "0d2db9371ca4ec94f4a9eb29989a404346cb4c794ed807eca6640ca948e0be2b",
"contentHash": "895b845bb6175d71f3ab5e3e41d7cb0fc2d98ea8020912ac2a1f594e036da473",
"length": 7,
"isConvergent": false
},
"target": {
"id": "cmisc0b0w04cd7qdd56dld9rg",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-01085",
"moleculeId": "spsbkjg7yuu5m1nltiso5ekr",
"routeLength": 7,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "spsbkjg7yuu5m1nltiso5ekr",
"inchikey": "RKCUSOPVJHJDKZ-UHFFFAOYSA-N",
"smiles": "CCOc1cc(Oc2ccc(S(C)(=O)=O)nc2)cc2cc(C3=NCC(CCO)S3)[nH]c12"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0b0x04cf7qddp14n231d",
"routeId": "cmisc0b0w04ce7qddk7hgmn5a",
"moleculeId": "spsbkjg7yuu5m1nltiso5ekr",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110098297A1;1059;1044911\",\"rsmi\":\"CCO[C:13]([CH2:12][CH:11]1[CH2:10][N:9]=[C:8]([c:7]2[nH:6][c:5]3[c:4]([O:3][CH2:2][CH3:1])[cH:31][c:19]([O:20][c:21]4[cH:22][cH:23][c:24]([S:25]([CH3:26])(=[O:27])=[O:28])[n:29][cH:30]4)[cH:18][c:17]3[cH:16]2)[S:15]1)=[O:14]>C1CCOC1.CO.B.[Li+]>[CH3:1][CH2:2][O:3][c:4]1[c:5]2[nH:6][c:7]([C:8]3=[N:9][CH2:10][CH:11]([CH2:12][CH2:13][OH:14])[S:15]3)[cH:16][c:17]2[cH:18][c:19]([O:20][c:21]2[cH:22][cH:23][c:24]([S:25]([CH3:26])(=[O:27])=[O:28])[n:29][cH:30]2)[cH:31]1\"}",
"molecule": {
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"inchikey": "RKCUSOPVJHJDKZ-UHFFFAOYSA-N",
"smiles": "CCOc1cc(Oc2ccc(S(C)(=O)=O)nc2)cc2cc(C3=NCC(CCO)S3)[nH]c12"
},
"children": [
{
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"metadata": "{\"ID\":\"US20110098297A1;1056;1044910\",\"rsmi\":\"[CH3:1][CH2:2][O:3][C:4](=[O:5])[C:6]#[C:7][CH3:8].[NH2:9][C:10]([c:11]1[cH:12][c:13]2[cH:14][c:15]([O:16][c:17]3[cH:18][cH:19][c:20]([S:21]([CH3:22])(=[O:23])=[O:24])[n:25][cH:26]3)[cH:27][c:28]([O:29][CH2:30][CH3:31])[c:32]2[nH:33]1)=[S:34]>C1CCOC1.CCCCP(CCCC)CCCC.Cc1ccccc1>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][CH:7]1[CH2:8][N:9]=[C:10]([c:11]2[cH:12][c:13]3[cH:14][c:15]([O:16][c:17]4[cH:18][cH:19][c:20]([S:21]([CH3:22])(=[O:23])=[O:24])[n:25][cH:26]4)[cH:27][c:28]([O:29][CH2:30][CH3:31])[c:32]3[nH:33]2)[S:34]1\"}",
"molecule": {
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},
"children": [
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"molecule": {
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},
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},
{
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"metadata": "{\"ID\":\"US20110098297A1;0832;1044833\",\"rsmi\":\"COc1ccc(P2(=S)SP(c3ccc(OC)cc3)(=[S:10])S2)cc1.O=[C:8]([c:7]1[nH:6][c:5]2[c:4]([O:3][CH2:2][CH3:1])[cH:26][c:14]([O:15][c:16]3[cH:17][cH:18][c:19]([S:20]([CH3:21])(=[O:22])=[O:23])[n:24][cH:25]3)[cH:13][c:12]2[cH:11]1)[NH2:9]>C1CCOC1>[CH3:1][CH2:2][O:3][c:4]1[c:5]2[nH:6][c:7]([C:8]([NH2:9])=[S:10])[cH:11][c:12]2[cH:13][c:14]([O:15][c:16]2[cH:17][cH:18][c:19]([S:20]([CH3:21])(=[O:22])=[O:23])[n:24][cH:25]2)[cH:26]1\"}",
"molecule": {
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"smiles": "CCOc1cc(Oc2ccc(S(C)(=O)=O)nc2)cc2cc(C(N)=S)[nH]c12"
},
"children": [
{
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"metadata": "{\"ID\":\"US20110098297A1;0830;1044832\",\"rsmi\":\"O[C:8]([c:7]1[nH:6][c:5]2[c:4]([O:3][CH2:2][CH3:1])[cH:26][c:14]([O:15][c:16]3[cH:17][cH:18][c:19]([S:20]([CH3:21])(=[O:22])=[O:23])[n:24][cH:25]3)[cH:13][c:12]2[cH:11]1)=[O:10].[NH3:9]>CCN=C=NCCCN(C)C.CN(C)C=O.Cl.On1nnc2ccccc21>[CH3:1][CH2:2][O:3][c:4]1[c:5]2[nH:6][c:7]([C:8]([NH2:9])=[O:10])[cH:11][c:12]2[cH:13][c:14]([O:15][c:16]2[cH:17][cH:18][c:19]([S:20]([CH3:21])(=[O:22])=[O:23])[n:24][cH:25]2)[cH:26]1\"}",
"molecule": {
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},
"children": [
{
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"metadata": "{\"ID\":\"US20110098297A1;0828;1044831\",\"rsmi\":\"C[O:10][C:8]([c:7]1[nH:6][c:5]2[c:4]([O:3][CH2:2][CH3:1])[cH:26][c:14]([O:15][c:16]3[cH:17][cH:18][c:19]([S:20]([CH3:21])(=[O:22])=[O:23])[n:24][cH:25]3)[cH:13][c:12]2[cH:11]1)=[O:9]>C1CCOC1.CO.O.[K+].O>[CH3:1][CH2:2][O:3][c:4]1[c:5]2[nH:6][c:7]([C:8](=[O:9])[OH:10])[cH:11][c:12]2[cH:13][c:14]([O:15][c:16]2[cH:17][cH:18][c:19]([S:20]([CH3:21])(=[O:22])=[O:23])[n:24][cH:25]2)[cH:26]1\"}",
"molecule": {
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},
"children": [
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"metadata": "{\"ID\":\"US20110098297A1;0826;1044830\",\"rsmi\":\"I[CH2:2][CH3:1].[OH:3][c:4]1[c:5]2[nH:6][c:7]([C:8](=[O:9])[O:10][CH3:11])[cH:12][c:13]2[cH:14][c:15]([O:16][c:17]2[cH:18][cH:19][c:20]([S:21]([CH3:22])(=[O:23])=[O:24])[n:25][cH:26]2)[cH:27]1>C1CCOC1.CN(C)C=O.O=C(O)O.[K+].[K+]>[CH3:1][CH2:2][O:3][c:4]1[c:5]2[nH:6][c:7]([C:8](=[O:9])[O:10][CH3:11])[cH:12][c:13]2[cH:14][c:15]([O:16][c:17]2[cH:18][cH:19][c:20]([S:21]([CH3:22])(=[O:23])=[O:24])[n:25][cH:26]2)[cH:27]1\"}",
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{
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}
}