Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1cc(CNc2nccc(Nc3cc(CCc4cccc(OC(C)C)c4)[nH]n3)n2)on1
InChiKey
JDYPNGKQTFXPEG-UHFFFAOYSA-N
Route Content Hash
3894f7de6ee66f78ec84ab49a837cadc98a82a48d2be2dbfa5f2591487fa4354
Route Signature
6b80a1ef364845569a75b0c05d631d8792961ef211f63ea2f7a7ca3bba4308f4
Synthesis route with 5 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0alz02ob7qddnhyx30ld",
"signature": "6b80a1ef364845569a75b0c05d631d8792961ef211f63ea2f7a7ca3bba4308f4",
"contentHash": "3894f7de6ee66f78ec84ab49a837cadc98a82a48d2be2dbfa5f2591487fa4354",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisc0alz02oa7qddtbz1sogq",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-00747",
"moleculeId": "vcbdalr7209r7iz35heehbsv",
"routeLength": 5,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "vcbdalr7209r7iz35heehbsv",
"inchikey": "JDYPNGKQTFXPEG-UHFFFAOYSA-N",
"smiles": "Cc1cc(CNc2nccc(Nc3cc(CCc4cccc(OC(C)C)c4)[nH]n3)n2)on1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0am002oc7qdd1rf1x4ad",
"routeId": "cmisc0alz02ob7qddnhyx30ld",
"moleculeId": "vcbdalr7209r7iz35heehbsv",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080004302A1;1242;532628\",\"rsmi\":\"Cl[c:8]1[n:9][cH:10][cH:11][c:12]([NH:13][c:14]2[n:15][nH:16][c:17]([CH2:18][CH2:19][c:20]3[cH:21][c:22]([O:23][CH:24]([CH3:25])[CH3:26])[cH:27][cH:28][cH:29]3)[cH:30]2)[n:31]1.[CH3:1][c:2]1[n:3][o:4][c:5]([CH2:6][NH2:7])[cH:32]1>CCN(C(C)C)C(C)C.COCCO.Cl>[CH3:1][c:2]1[n:3][o:4][c:5]([CH2:6][NH:7][c:8]2[n:9][cH:10][cH:11][c:12]([NH:13][c:14]3[n:15][nH:16][c:17]([CH2:18][CH2:19][c:20]4[cH:21][c:22]([O:23][CH:24]([CH3:25])[CH3:26])[cH:27][cH:28][cH:29]4)[cH:30]3)[n:31]2)[cH:32]1\"}",
"molecule": {
"id": "vcbdalr7209r7iz35heehbsv",
"inchikey": "JDYPNGKQTFXPEG-UHFFFAOYSA-N",
"smiles": "Cc1cc(CNc2nccc(Nc3cc(CCc4cccc(OC(C)C)c4)[nH]n3)n2)on1"
},
"children": [
{
"id": "cmisc0am002od7qddcu5rr9ma",
"routeId": "cmisc0alz02ob7qddnhyx30ld",
"moleculeId": "x2ok17n50e863or57faksj76",
"parentId": "cmisc0am002oc7qdd1rf1x4ad",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080004302A1;1246;532629\",\"rsmi\":\"Cl[c:16]1[n:17][c:18]([Cl:19])[n:20][cH:21][cH:22]1.[CH3:1][CH:2]([CH3:3])[O:4][c:5]1[cH:6][cH:7][cH:8][c:9]([CH2:10][CH2:11][c:12]2[cH:13][c:14]([NH2:15])[n:23][nH:24]2)[cH:25]1>CCN(C(C)C)C(C)C.CCO.O>[CH3:1][CH:2]([CH3:3])[O:4][c:5]1[cH:6][cH:7][cH:8][c:9]([CH2:10][CH2:11][c:12]2[cH:13][c:14]([NH:15][c:16]3[n:17][c:18]([Cl:19])[n:20][cH:21][cH:22]3)[n:23][nH:24]2)[cH:25]1\"}",
"molecule": {
"id": "x2ok17n50e863or57faksj76",
"inchikey": "OEZWVMDWDIWDHE-UHFFFAOYSA-N",
"smiles": "CC(C)Oc1cccc(CCc2cc(Nc3ccnc(Cl)n3)n[nH]2)c1"
},
"children": [
{
"id": "cmisc0am002of7qddorkelibq",
"routeId": "cmisc0alz02ob7qddnhyx30ld",
"moleculeId": "ng8han0iu5xbe6qhoq3lxqcc",
"parentId": "cmisc0am002od7qddcu5rr9ma",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080004302A1;1249;532630\",\"rsmi\":\"CO[C:12](=O)[CH2:11][CH2:10][c:9]1[cH:8][cH:7][cH:6][c:5]([O:4][CH:2]([CH3:1])[CH3:3])[cH:18]1.[CH3:13][C:14]#[N:15].[NH2:16][NH2:17]>C1COCCO1.CCO.Cl.[HH].[Na+]>[CH3:1][CH:2]([CH3:3])[O:4][c:5]1[cH:6][cH:7][cH:8][c:9]([CH2:10][CH2:11][c:12]2[cH:13][c:14]([NH2:15])[n:16][nH:17]2)[cH:18]1\"}",
"molecule": {
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"inchikey": "VMDLRQYLJMDLPV-UHFFFAOYSA-N",
"smiles": "CC(C)Oc1cccc(CCc2cc(N)n[nH]2)c1"
},
"children": [
{
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"isLeaf": true,
"reactionHash": null,
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"metadata": null,
"molecule": {
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"inchikey": "WEVYAHXRMPXWCK-UHFFFAOYSA-N",
"smiles": "CC#N"
},
"children": []
},
{
"id": "cmisc0am002oi7qdd9aqx3mqa",
"routeId": "cmisc0alz02ob7qddnhyx30ld",
"moleculeId": "r4mjiluglel7gxbdinrv6r5w",
"parentId": "cmisc0am002of7qddorkelibq",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080004302A1;1252;532631\",\"rsmi\":\"I[CH:11]([CH3:12])[CH3:13].[CH3:1][O:2][C:3](=[O:4])[CH2:5][CH2:6][c:7]1[cH:8][c:9]([OH:10])[cH:14][cH:15][cH:16]1>CC(C)=O.O=C(O)O.[K+].[K+]>[CH3:1][O:2][C:3](=[O:4])[CH2:5][CH2:6][c:7]1[cH:8][c:9]([O:10][CH:11]([CH3:12])[CH3:13])[cH:14][cH:15][cH:16]1\"}",
"molecule": {
"id": "r4mjiluglel7gxbdinrv6r5w",
"inchikey": "ZLJPIHZNNIXJCN-UHFFFAOYSA-N",
"smiles": "COC(=O)CCc1cccc(OC(C)C)c1"
},
"children": [
{
"id": "cmisc0am002ok7qdd6ye41i9j",
"routeId": "cmisc0alz02ob7qddnhyx30ld",
"moleculeId": "xcws61u1ty1es8n3ubax7i1u",
"parentId": "cmisc0am002oi7qdd9aqx3mqa",
"isLeaf": true,
"reactionHash": null,
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"metadata": null,
"molecule": {
"id": "xcws61u1ty1es8n3ubax7i1u",
"inchikey": "FMKOJHQHASLBPH-UHFFFAOYSA-N",
"smiles": "CC(C)I"
},
"children": []
},
{
"id": "cmisc0am102ol7qddllsvs7gq",
"routeId": "cmisc0alz02ob7qddnhyx30ld",
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"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080004302A1;1255;532632\",\"rsmi\":\"I[CH3:1].[OH:2][C:3](=[O:4])[CH2:5][CH2:6][c:7]1[cH:8][c:9]([OH:10])[cH:11][cH:12][cH:13]1>CN(C)C=O.O=C(O)O.[K+]>[CH3:1][O:2][C:3](=[O:4])[CH2:5][CH2:6][c:7]1[cH:8][c:9]([OH:10])[cH:11][cH:12][cH:13]1\"}",
"molecule": {
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"inchikey": "IIFOKIAATXLZIB-UHFFFAOYSA-N",
"smiles": "COC(=O)CCc1cccc(O)c1"
},
"children": [
{
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"reactionHash": null,
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"molecule": {
"id": "qfctl7qc4jcrfmkz2e4estin",
"inchikey": "INQOMBQAUSQDDS-UHFFFAOYSA-N",
"smiles": "CI"
},
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},
{
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"molecule": {
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"smiles": "O=C(O)CCc1cccc(O)c1"
},
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}
]
}
]
},
{
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"molecule": {
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"inchikey": "OAKJQQAXSVQMHS-UHFFFAOYSA-N",
"smiles": "NN"
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}
]
},
{
"id": "cmisc0am002og7qddcvjjnq0j",
"routeId": "cmisc0alz02ob7qddnhyx30ld",
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"molecule": {
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"smiles": "Clc1ccnc(Cl)n1"
},
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}
]
},
{
"id": "cmisc0am002oe7qddd3xbsmbs",
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"molecule": {
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"smiles": "Cc1cc(CN)on1"
},
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}
]
}
}