Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(=O)Nc1nc2cnc(N(c3cccc(NC(=O)c4cccc(C(C)(C)C#N)c4)c3)C3CC3)nc2s1
InChiKey
FVXIOHFRFNYHPK-UHFFFAOYSA-N
Route Content Hash
13cfb2ec1aabd8d95e51a1c4f9faf4c4eabd0beb46c10f1fbb427bb794fe37c0
Route Signature
b372dc1f49abbb219b4037d7c2bf59bbcdcb008de4cedc2c26276e674d708e06
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": "cmisc088c02mj5iddf29irmeb",
"signature": "b372dc1f49abbb219b4037d7c2bf59bbcdcb008de4cedc2c26276e674d708e06",
"contentHash": "13cfb2ec1aabd8d95e51a1c4f9faf4c4eabd0beb46c10f1fbb427bb794fe37c0",
"length": 5,
"isConvergent": true
},
"target": {
"id": "cmisc088c02mi5iddgicivgor",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-01036",
"moleculeId": "c35t1294hcifqv0ge8dsshid",
"routeLength": 5,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "c35t1294hcifqv0ge8dsshid",
"inchikey": "FVXIOHFRFNYHPK-UHFFFAOYSA-N",
"smiles": "CC(=O)Nc1nc2cnc(N(c3cccc(NC(=O)c4cccc(C(C)(C)C#N)c4)c3)C3CC3)nc2s1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc088d02mk5idd9jidphzj",
"routeId": "cmisc088c02mj5iddf29irmeb",
"moleculeId": "c35t1294hcifqv0ge8dsshid",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08344135B2;2145;1268780\",\"rsmi\":\"O[C:18](=[O:19])[c:20]1[cH:21][c:22]([C:23]([CH3:24])([CH3:25])[C:26]#[N:27])[cH:28][cH:29][cH:30]1.[CH3:1][C:2](=[O:3])[NH:4][c:5]1[n:6][c:7]2[c:8]([n:9][c:10]([N:11]([c:12]3[cH:13][cH:14][cH:15][c:16]([NH2:17])[cH:31]3)[CH:32]3[CH2:33][CH2:34]3)[n:35][cH:36]2)[s:37]1>CN(C)C(On1nnc2cccnc21)=[N+](C)C.F[PH](F)(F)(F)(F)F.O=C(O)O.[Na+].c1ccncc1>[CH3:1][C:2](=[O:3])[NH:4][c:5]1[n:6][c:7]2[c:8]([n:9][c:10]([N:11]([c:12]3[cH:13][cH:14][cH:15][c:16]([NH:17][C:18](=[O:19])[c:20]4[cH:21][c:22]([C:23]([CH3:24])([CH3:25])[C:26]#[N:27])[cH:28][cH:29][cH:30]4)[cH:31]3)[CH:32]3[CH2:33][CH2:34]3)[n:35][cH:36]2)[s:37]1\"}",
"molecule": {
"id": "c35t1294hcifqv0ge8dsshid",
"inchikey": "FVXIOHFRFNYHPK-UHFFFAOYSA-N",
"smiles": "CC(=O)Nc1nc2cnc(N(c3cccc(NC(=O)c4cccc(C(C)(C)C#N)c4)c3)C3CC3)nc2s1"
},
"children": [
{
"id": "cmisc088d02ml5idd9jg3uypu",
"routeId": "cmisc088c02mj5iddf29irmeb",
"moleculeId": "gi3302t9zmbxr6eqxa71efos",
"parentId": "cmisc088d02mk5idd9jidphzj",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08344135B2;2143;1268779\",\"rsmi\":\"CC(C)(C)OC(=O)[NH:15][c:14]1[cH:13][c:12]([N:11]([c:10]2[n:9][c:8]3[c:7]([n:6][c:5]([NH:4][C:2]([CH3:1])=[O:3])[s:24]3)[cH:23][n:22]2)[CH:19]2[CH2:20][CH2:21]2)[cH:18][cH:17][cH:16]1>COc1ccccc1.O=C(O)C(F)(F)F>[CH3:1][C:2](=[O:3])[NH:4][c:5]1[n:6][c:7]2[c:8]([n:9][c:10]([N:11]([c:12]3[cH:13][c:14]([NH2:15])[cH:16][cH:17][cH:18]3)[CH:19]3[CH2:20][CH2:21]3)[n:22][cH:23]2)[s:24]1\"}",
"molecule": {
"id": "gi3302t9zmbxr6eqxa71efos",
"inchikey": "CZKMOHAJFKFOBK-UHFFFAOYSA-N",
"smiles": "CC(=O)Nc1nc2cnc(N(c3cccc(N)c3)C3CC3)nc2s1"
},
"children": [
{
"id": "cmisc088d02mn5iddl5ba2r9n",
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"parentId": "cmisc088d02ml5idd9jg3uypu",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08344135B2;2142;1268778\",\"rsmi\":\"Cl[C:2]([CH3:1])=[O:3].[NH2:4][c:5]1[n:6][c:7]2[c:8]([n:9][c:10]([N:11]([c:12]3[cH:13][cH:14][cH:15][c:16]([NH:17][C:18](=[O:19])[O:20][C:21]([CH3:22])([CH3:23])[CH3:24])[cH:25]3)[CH:26]3[CH2:27][CH2:28]3)[n:29][cH:30]2)[s:31]1>O.c1ccncc1>[CH3:1][C:2](=[O:3])[NH:4][c:5]1[n:6][c:7]2[c:8]([n:9][c:10]([N:11]([c:12]3[cH:13][cH:14][cH:15][c:16]([NH:17][C:18](=[O:19])[O:20][C:21]([CH3:22])([CH3:23])[CH3:24])[cH:25]3)[CH:26]3[CH2:27][CH2:28]3)[n:29][cH:30]2)[s:31]1\"}",
"molecule": {
"id": "ixe594wxqtpyp3jiqs8bgso4",
"inchikey": "YJUJZKIAPBUICU-UHFFFAOYSA-N",
"smiles": "CC(=O)Nc1nc2cnc(N(c3cccc(NC(=O)OC(C)(C)C)c3)C3CC3)nc2s1"
},
"children": [
{
"id": "cmisc088d02mp5iddpl98emst",
"routeId": "cmisc088c02mj5iddf29irmeb",
"moleculeId": "eusmw5nvkgj6xw4iukfwwzxn",
"parentId": "cmisc088d02mn5iddl5ba2r9n",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "eusmw5nvkgj6xw4iukfwwzxn",
"inchikey": "WETWJCDKMRHUPV-UHFFFAOYSA-N",
"smiles": "CC(=O)Cl"
},
"children": []
},
{
"id": "cmisc088e02mq5idd09vmik5r",
"routeId": "cmisc088c02mj5iddf29irmeb",
"moleculeId": "qc4raijfwsqzdurr2vu6g6dw",
"parentId": "cmisc088d02mn5iddl5ba2r9n",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08344135B2;2140;1268777\",\"rsmi\":\"O=[N+:19]([O-])[c:16]1[c:15]([S:22][C:20]#[N:21])[n:14][c:13]([N:12]([c:11]2[cH:10][c:9]([NH:8][C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[cH:28][cH:27][cH:26]2)[CH:23]2[CH2:24][CH2:25]2)[n:18][cH:17]1>CCO.CN1CCCC1=O.O.[Ca+2].Cl.Cl>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][c:9]1[cH:10][c:11]([N:12]([c:13]2[n:14][c:15]3[c:16]([cH:17][n:18]2)[n:19][c:20]([NH2:21])[s:22]3)[CH:23]2[CH2:24][CH2:25]2)[cH:26][cH:27][cH:28]1\"}",
"molecule": {
"id": "qc4raijfwsqzdurr2vu6g6dw",
"inchikey": "PXLIAHGKRQFUTM-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)Nc1cccc(N(c2ncc3nc(N)sc3n2)C2CC2)c1"
},
"children": [
{
"id": "cmisc088e02mr5iddipdhw31f",
"routeId": "cmisc088c02mj5iddf29irmeb",
"moleculeId": "u55zo7bssbcw57vbqdr34nzv",
"parentId": "cmisc088e02mq5idd09vmik5r",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08344135B2;2139;1268776\",\"rsmi\":\"Cl[c:13]1[n:14][cH:15][c:16]([N+:17](=[O:18])[O-:19])[c:20]([S:21][C:22]#[N:23])[n:24]1.[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][c:9]1[cH:10][c:11]([NH:12][CH:25]2[CH2:26][CH2:27]2)[cH:28][cH:29][cH:30]1>C1CCOC1.CCN(C(C)C)C(C)C.O>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][c:9]1[cH:10][c:11]([N:12]([c:13]2[n:14][cH:15][c:16]([N+:17](=[O:18])[O-:19])[c:20]([S:21][C:22]#[N:23])[n:24]2)[CH:25]2[CH2:26][CH2:27]2)[cH:28][cH:29][cH:30]1\"}",
"molecule": {
"id": "u55zo7bssbcw57vbqdr34nzv",
"inchikey": "LRLBJJQPNXGABQ-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)Nc1cccc(N(c2ncc([N+](=O)[O-])c(SC#N)n2)C2CC2)c1"
},
"children": [
{
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"isLeaf": true,
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"metadata": null,
"molecule": {
"id": "b0qmguktf8w7fksmlc28mp6u",
"inchikey": "KNNXZIPGTDBWOJ-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)Nc1cccc(NC2CC2)c1"
},
"children": []
},
{
"id": "cmisc088e02mt5iddifndmuii",
"routeId": "cmisc088c02mj5iddf29irmeb",
"moleculeId": "gznouv5tqidpwcmyuibeonva",
"parentId": "cmisc088e02mr5iddipdhw31f",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "GVMBHKFNIKBISV-UHFFFAOYSA-N",
"smiles": "N#CSc1nc(Cl)ncc1[N+](=O)[O-]"
},
"children": []
}
]
}
]
}
]
}
]
},
{
"id": "cmisc088d02mm5iddpf10eygv",
"routeId": "cmisc088c02mj5iddf29irmeb",
"moleculeId": "q92eeapqp8tg2s8x7w0v0axd",
"parentId": "cmisc088d02mk5idd9jidphzj",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08344135B2;1044;1268430\",\"rsmi\":\"C[O:13][C:11]([c:10]1[cH:9][cH:8][cH:7][c:6]([C:2]([CH3:1])([CH3:3])[C:4]#[N:5])[cH:14]1)=[O:12]>C1CCOC1.CO.O>[CH3:1][C:2]([CH3:3])([C:4]#[N:5])[c:6]1[cH:7][cH:8][cH:9][c:10]([C:11](=[O:12])[OH:13])[cH:14]1\"}",
"molecule": {
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"smiles": "CC(C)(C#N)c1cccc(C(=O)O)c1"
},
"children": [
{
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"molecule": {
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}
]
}
]
}
}