Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(C(=O)NCC)nc4)cc23)c1F
InChiKey
AACPHNFEDMXRPQ-UHFFFAOYSA-N
Route Content Hash
e0f5f3a6eb8364c708dce9b21a28801474f1e146d031609ae13c337dae43b0e8
Route Signature
1dfa88607c979110ede64f96de69057edf7f2a086e114836fd7c0c28ad98f507
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": "cmisc080q01sz5iddvj1nudbb",
"signature": "1dfa88607c979110ede64f96de69057edf7f2a086e114836fd7c0c28ad98f507",
"contentHash": "e0f5f3a6eb8364c708dce9b21a28801474f1e146d031609ae13c337dae43b0e8",
"length": 4,
"isConvergent": true
},
"target": {
"id": "cmisc080q01sy5iddxpfhjhor",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-01003",
"moleculeId": "g45wm2lroablpuihq2opknvc",
"routeLength": 4,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "g45wm2lroablpuihq2opknvc",
"inchikey": "AACPHNFEDMXRPQ-UHFFFAOYSA-N",
"smiles": "CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(C(=O)NCC)nc4)cc23)c1F"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc080r01t05iddpzrq4tf2",
"routeId": "cmisc080q01sz5iddvj1nudbb",
"moleculeId": "g45wm2lroablpuihq2opknvc",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120245174A1;0681;1276600\",\"rsmi\":\"[CH3:1][CH2:2][CH2:3][S:4](=[O:5])(=[O:6])[NH:7][c:8]1[cH:9][cH:10][c:11]([F:12])[c:13]([CH:14]([OH:15])[c:16]2[cH:17][nH:18][c:19]3[n:20][cH:21][c:22](-[c:23]4[cH:24][n:25][c:26]([C:27](=[O:28])[NH:29][CH2:30][CH3:31])[cH:32][cH:33]4)[cH:34][c:35]23)[c:36]1[F:37]>C1CCOC1.CC(=O)OI1(OC(C)=O)(OC(C)=O)OC(=O)c2ccccc21.CN(C)C=O>[CH3:1][CH2:2][CH2:3][S:4](=[O:5])(=[O:6])[NH:7][c:8]1[cH:9][cH:10][c:11]([F:12])[c:13]([C:14](=[O:15])[c:16]2[cH:17][nH:18][c:19]3[n:20][cH:21][c:22](-[c:23]4[cH:24][n:25][c:26]([C:27](=[O:28])[NH:29][CH2:30][CH3:31])[cH:32][cH:33]4)[cH:34][c:35]23)[c:36]1[F:37]\"}",
"molecule": {
"id": "g45wm2lroablpuihq2opknvc",
"inchikey": "AACPHNFEDMXRPQ-UHFFFAOYSA-N",
"smiles": "CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(C(=O)NCC)nc4)cc23)c1F"
},
"children": [
{
"id": "cmisc080r01t15idd0jxp6m8q",
"routeId": "cmisc080q01sz5iddvj1nudbb",
"moleculeId": "im6ikbc19g68vn2iiu56gsg1",
"parentId": "cmisc080r01t05iddpzrq4tf2",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120245174A1;0680;1276599\",\"rsmi\":\"[CH3:1][CH2:2][CH2:3][S:4](=[O:5])(=[O:6])[NH:7][c:8]1[cH:9][cH:10][c:11]([F:12])[c:13]([CH:14]=[O:15])[c:36]1[F:37].[cH:16]1[cH:17][nH:18][c:19]2[n:20][cH:21][c:22](-[c:23]3[cH:24][n:25][c:26]([C:27](=[O:28])[NH:29][CH2:30][CH3:31])[cH:32][cH:33]3)[cH:34][c:35]12>CO.Cl.[K+].O>[CH3:1][CH2:2][CH2:3][S:4](=[O:5])(=[O:6])[NH:7][c:8]1[cH:9][cH:10][c:11]([F:12])[c:13]([CH:14]([OH:15])[c:16]2[cH:17][nH:18][c:19]3[n:20][cH:21][c:22](-[c:23]4[cH:24][n:25][c:26]([C:27](=[O:28])[NH:29][CH2:30][CH3:31])[cH:32][cH:33]4)[cH:34][c:35]23)[c:36]1[F:37]\"}",
"molecule": {
"id": "im6ikbc19g68vn2iiu56gsg1",
"inchikey": "FAXZHASGHCJDIU-UHFFFAOYSA-N",
"smiles": "CCCS(=O)(=O)Nc1ccc(F)c(C(O)c2c[nH]c3ncc(-c4ccc(C(=O)NCC)nc4)cc23)c1F"
},
"children": [
{
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"routeId": "cmisc080q01sz5iddvj1nudbb",
"moleculeId": "khsj694scwbwureoo6r4nuck",
"parentId": "cmisc080r01t15idd0jxp6m8q",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120245174A1;0575;1276587\",\"rsmi\":\"CN(C)[CH:12]=[O:13].[CH3:1][CH2:2][CH2:3][S:4](=[O:5])(=[O:6])[NH:7][c:8]1[c:9]([F:10])[cH:11][c:14]([F:15])[cH:16][cH:17]1>C1CCOC1.CC(C)NC(C)C.CC(C)NC(C)C.O.[Li+].[Li]CCCC>[CH3:1][CH2:2][CH2:3][S:4](=[O:5])(=[O:6])[NH:7][c:8]1[c:9]([F:10])[c:11]([CH:12]=[O:13])[c:14]([F:15])[cH:16][cH:17]1\"}",
"molecule": {
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"inchikey": "RWAQKKCELAQLHO-UHFFFAOYSA-N",
"smiles": "CCCS(=O)(=O)Nc1ccc(F)c(C=O)c1F"
},
"children": [
{
"id": "cmisc080r01t45idd7sza0por",
"routeId": "cmisc080q01sz5iddvj1nudbb",
"moleculeId": "rtus6gy0ip1h0focp4iec859",
"parentId": "cmisc080r01t25iddrgvc25zs",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120245174A1;0574;1276586\",\"rsmi\":\"Cl[S:4]([CH2:3][CH2:2][CH3:1])(=[O:5])=[O:6].[NH2:7][c:8]1[c:9]([F:10])[cH:11][c:12]([F:13])[cH:14][cH:15]1>C1CCOC1.CCN(CC)CC.Cl>[CH3:1][CH2:2][CH2:3][S:4](=[O:5])(=[O:6])[NH:7][c:8]1[c:9]([F:10])[cH:11][c:12]([F:13])[cH:14][cH:15]1\"}",
"molecule": {
"id": "rtus6gy0ip1h0focp4iec859",
"inchikey": "YFZDPIXYOILDMJ-UHFFFAOYSA-N",
"smiles": "CCCS(=O)(=O)Nc1ccc(F)cc1F"
},
"children": [
{
"id": "cmisc080s01t85idds4i4r2r6",
"routeId": "cmisc080q01sz5iddvj1nudbb",
"moleculeId": "k4wpvet3b6zo12iwd0e58nwn",
"parentId": "cmisc080r01t45idd7sza0por",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "k4wpvet3b6zo12iwd0e58nwn",
"inchikey": "KPBSJEBFALFJTO-UHFFFAOYSA-N",
"smiles": "CCCS(=O)(=O)Cl"
},
"children": []
},
{
"id": "cmisc080s01t95idd2mmi05yn",
"routeId": "cmisc080q01sz5iddvj1nudbb",
"moleculeId": "qxiz22j44f0l128g7tftzeql",
"parentId": "cmisc080r01t45idd7sza0por",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "qxiz22j44f0l128g7tftzeql",
"inchikey": "CEPCPXLLFXPZGW-UHFFFAOYSA-N",
"smiles": "Nc1ccc(F)cc1F"
},
"children": []
}
]
},
{
"id": "cmisc080r01t55iddw5v0oxjm",
"routeId": "cmisc080q01sz5iddvj1nudbb",
"moleculeId": "hw2999rtnway9imoo75xramw",
"parentId": "cmisc080r01t25iddrgvc25zs",
"isLeaf": true,
"reactionHash": null,
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"metadata": null,
"molecule": {
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"inchikey": "ZMXDDKWLCZADIW-UHFFFAOYSA-N",
"smiles": "CN(C)C=O"
},
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}
]
},
{
"id": "cmisc080r01t35idd1gdhrb4d",
"routeId": "cmisc080q01sz5iddvj1nudbb",
"moleculeId": "hc8b93z5ter5btuynm3mqvfg",
"parentId": "cmisc080r01t15idd0jxp6m8q",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120245174A1;0557;1276575\",\"rsmi\":\"Br[c:9]1[cH:8][n:7][c:6]([C:4]([NH:3][CH2:2][CH3:1])=[O:5])[cH:20][cH:19]1.CC1(C)OB([c:10]2[cH:11][n:12][c:13]3[nH:14][cH:15][cH:16][c:17]3[cH:18]2)OC1(C)C>O.O=C(O)O.[K+].[K+].c1ccc([PH](c2ccccc2)(c2ccccc2)[Pd]([PH](c2ccccc2)(c2ccccc2)c2ccccc2)([PH](c2ccccc2)(c2ccccc2)c2ccccc2)[PH](c2ccccc2)(c2ccccc2)c2ccccc2)cc1>[CH3:1][CH2:2][NH:3][C:4](=[O:5])[c:6]1[n:7][cH:8][c:9](-[c:10]2[cH:11][n:12][c:13]3[nH:14][cH:15][cH:16][c:17]3[cH:18]2)[cH:19][cH:20]1\"}",
"molecule": {
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"inchikey": "NHQFWQIEDPAVGL-UHFFFAOYSA-N",
"smiles": "CCNC(=O)c1ccc(-c2cnc3[nH]ccc3c2)cn1"
},
"children": [
{
"id": "cmisc080r01t65iddbhleoa9w",
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"moleculeId": "y4sb4patl04gnjqrlsffimg1",
"parentId": "cmisc080r01t35idd1gdhrb4d",
"isLeaf": true,
"reactionHash": null,
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"molecule": {
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"smiles": "CC1(C)OB(c2cnc3[nH]ccc3c2)OC1(C)C"
},
"children": []
},
{
"id": "cmisc080r01t75idd94ird55w",
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"moleculeId": "q2u75yvurlpmwg634snfe791",
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"reactionHash": null,
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"molecule": {
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"inchikey": "RVMCYHHRHDNMIM-UHFFFAOYSA-N",
"smiles": "CCNC(=O)c1ccc(Br)cn1"
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}
]
}
]
}
]
}
}