Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC1(C)CCN(c2ccccc2NC(N)=S)c2ccccc21
InChiKey
LVJHMSWLKXUGKJ-UHFFFAOYSA-N
Route Content Hash
9c2fec91c3104ddf1be48db161b254c0b396d42c9c2d463c5d7c77e04ed33cf0
Route Signature
2e90c770c246edf7b9ab70728c44f0c992c6b5d0ef4e7058b5ae8bcd7950a2bd
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": "cmisc0ai502977qddz5ji2mgr",
"signature": "2e90c770c246edf7b9ab70728c44f0c992c6b5d0ef4e7058b5ae8bcd7950a2bd",
"contentHash": "9c2fec91c3104ddf1be48db161b254c0b396d42c9c2d463c5d7c77e04ed33cf0",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisc0ai402967qdd40yq0zuk",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-02929",
"moleculeId": "hg86wttolh9pd8a9l48bbm8v",
"routeLength": 5,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "hg86wttolh9pd8a9l48bbm8v",
"inchikey": "LVJHMSWLKXUGKJ-UHFFFAOYSA-N",
"smiles": "CC1(C)CCN(c2ccccc2NC(N)=S)c2ccccc21"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0ai502987qdd8flsj1l6",
"routeId": "cmisc0ai502977qddz5ji2mgr",
"moleculeId": "hg86wttolh9pd8a9l48bbm8v",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100197716A1;0413;922213\",\"rsmi\":\"O=C(c1ccccc1)[NH:11][C:10]([NH:9][c:8]1[c:7]([N:6]2[CH2:5][CH2:4][C:2]([CH3:1])([CH3:3])[c:22]3[c:17]2[cH:18][cH:19][cH:20][cH:21]3)[cH:16][cH:15][cH:14][cH:13]1)=[S:12]>CO>[CH3:1][C:2]1([CH3:3])[CH2:4][CH2:5][N:6]([c:7]2[c:8]([NH:9][C:10]([NH2:11])=[S:12])[cH:13][cH:14][cH:15][cH:16]2)[c:17]2[cH:18][cH:19][cH:20][cH:21][c:22]21\"}",
"molecule": {
"id": "hg86wttolh9pd8a9l48bbm8v",
"inchikey": "LVJHMSWLKXUGKJ-UHFFFAOYSA-N",
"smiles": "CC1(C)CCN(c2ccccc2NC(N)=S)c2ccccc21"
},
"children": [
{
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"moleculeId": "gjkb9kvf9lzr8swmtxdf3b6c",
"parentId": "cmisc0ai502987qdd8flsj1l6",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100197716A1;0411;922212\",\"rsmi\":\"[C:10](=[S:11])=[N:12][C:13](=[O:14])[c:15]1[cH:16][cH:17][cH:18][cH:19][cH:20]1.[CH3:1][C:2]1([CH3:3])[CH2:4][CH2:5][N:6]([c:7]2[c:8]([NH2:9])[cH:21][cH:22][cH:23][cH:24]2)[c:25]2[cH:26][cH:27][cH:28][cH:29][c:30]21>ClCCl>[CH3:1][C:2]1([CH3:3])[CH2:4][CH2:5][N:6]([c:7]2[c:8]([NH:9][C:10](=[S:11])[NH:12][C:13](=[O:14])[c:15]3[cH:16][cH:17][cH:18][cH:19][cH:20]3)[cH:21][cH:22][cH:23][cH:24]2)[c:25]2[cH:26][cH:27][cH:28][cH:29][c:30]21\"}",
"molecule": {
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"inchikey": "VGNCYFATWOSXIT-UHFFFAOYSA-N",
"smiles": "CC1(C)CCN(c2ccccc2NC(=S)NC(=O)c2ccccc2)c2ccccc21"
},
"children": [
{
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"parentId": "cmisc0ai502997qddq3exebqj",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100197716A1;0409;922211\",\"rsmi\":\"O=[N+:9]([O-])[c:8]1[c:7]([N:6]2[CH2:5][CH2:4][C:2]([CH3:1])([CH3:3])[c:19]3[c:14]2[cH:15][cH:16][cH:17][cH:18]3)[cH:13][cH:12][cH:11][cH:10]1>CO.Cl.N.[Zn]>[CH3:1][C:2]1([CH3:3])[CH2:4][CH2:5][N:6]([c:7]2[c:8]([NH2:9])[cH:10][cH:11][cH:12][cH:13]2)[c:14]2[cH:15][cH:16][cH:17][cH:18][c:19]21\"}",
"molecule": {
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"inchikey": "GUQWGICMCHDXLM-UHFFFAOYSA-N",
"smiles": "CC1(C)CCN(c2ccccc2N)c2ccccc21"
},
"children": [
{
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"template": null,
"metadata": "{\"ID\":\"US20100197716A1;0407;922210\",\"rsmi\":\"F[c:7]1[c:8]([N+:9](=[O:10])[O-:11])[cH:12][cH:13][cH:14][cH:15]1.[CH3:1][C:2]1([CH3:3])[CH2:4][CH2:5][NH:6][c:16]2[cH:17][cH:18][cH:19][cH:20][c:21]21>Cc1cc(C)nc(C)c1.ClC(Cl)Cl>[CH3:1][C:2]1([CH3:3])[CH2:4][CH2:5][N:6]([c:7]2[c:8]([N+:9](=[O:10])[O-:11])[cH:12][cH:13][cH:14][cH:15]2)[c:16]2[cH:17][cH:18][cH:19][cH:20][c:21]21\"}",
"molecule": {
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"inchikey": "ODCHGMLTJBXCRI-UHFFFAOYSA-N",
"smiles": "CC1(C)CCN(c2ccccc2[N+](=O)[O-])c2ccccc21"
},
"children": [
{
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100197716A1;0405;922209\",\"rsmi\":\"O=[C:5]1[CH2:4][C:2]([CH3:1])([CH3:3])[c:12]2[c:7]([cH:8][cH:9][cH:10][cH:11]2)[NH:6]1>C1CCOC1.O=S(=O)(O)O.[Al+3].[HH].[HH].[HH].[HH].[Li+].[Na+].[Na+]>[CH3:1][C:2]1([CH3:3])[CH2:4][CH2:5][NH:6][c:7]2[cH:8][cH:9][cH:10][cH:11][c:12]21\"}",
"molecule": {
"id": "vmyu6k3y86jx9nzttqqv6c3j",
"inchikey": "WDLBKPHWHMIYNG-UHFFFAOYSA-N",
"smiles": "CC1(C)CCNc2ccccc21"
},
"children": [
{
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"isLeaf": true,
"reactionHash": null,
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"molecule": {
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"inchikey": "HMOBRUPKXAKFHS-UHFFFAOYSA-N",
"smiles": "CC1(C)CC(O)=Nc2ccccc21"
},
"children": []
}
]
},
{
"id": "cmisc0ai6029e7qddz72e2fvh",
"routeId": "cmisc0ai502977qddz5ji2mgr",
"moleculeId": "vbj465thm2u365ojglr7smw3",
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"isLeaf": true,
"reactionHash": null,
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"molecule": {
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"inchikey": "PWKNBLFSJAVFAB-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1ccccc1F"
},
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}
]
}
]
},
{
"id": "cmisc0ai6029b7qddnr7hobqd",
"routeId": "cmisc0ai502977qddz5ji2mgr",
"moleculeId": "wwkmil18d7oyarjv5m3xl21z",
"parentId": "cmisc0ai502997qddq3exebqj",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "CPEKAXYCDKETEN-UHFFFAOYSA-N",
"smiles": "O=C(N=C=S)c1ccccc1"
},
"children": []
}
]
}
]
}
}