Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCNC(=O)c1ccc(N2CCN(Cc3cnc4c(c3)NC(=O)C3CCCCN43)CC2)cc1
InChiKey
DDFRWELTTVRQAR-UHFFFAOYSA-N
Route Content Hash
d0fd41dcf77b3976292856435d1488608a8d092de4247f03d08b09e119375b2d
Route Signature
aa8ef0280fc3685824434565d35d06a18a6373d79cbe8f2d10f678e123ac1aed
Synthesis route with 3 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc07tg011r5idd8wtlz3lv",
"signature": "aa8ef0280fc3685824434565d35d06a18a6373d79cbe8f2d10f678e123ac1aed",
"contentHash": "d0fd41dcf77b3976292856435d1488608a8d092de4247f03d08b09e119375b2d",
"length": 3,
"isConvergent": true
},
"target": {
"id": "cmisc07tg011q5idd9xgsqoli",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-04076",
"moleculeId": "oesb4d8i48jexm96vud5hzhv",
"routeLength": 3,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "oesb4d8i48jexm96vud5hzhv",
"inchikey": "DDFRWELTTVRQAR-UHFFFAOYSA-N",
"smiles": "CCNC(=O)c1ccc(N2CCN(Cc3cnc4c(c3)NC(=O)C3CCCCN43)CC2)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc07th011s5iddkv6427my",
"routeId": "cmisc07tg011r5idd8wtlz3lv",
"moleculeId": "oesb4d8i48jexm96vud5hzhv",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08822470B2;0971;1506475\",\"rsmi\":\"O[CH2:14][c:15]1[cH:16][c:17]2[c:18]([n:19][cH:20]1)[N:21]1[CH2:22][CH2:23][CH2:24][CH2:25][CH:26]1[C:27](=[O:28])[NH:29]2.[CH3:1][CH2:2][NH:3][C:4](=[O:5])[c:6]1[cH:7][cH:8][c:9]([N:10]2[CH2:11][CH2:12][NH:13][CH2:30][CH2:31]2)[cH:32][cH:33]1>CCC#N.CCN(C(C)C)C(C)C.C[P+](C)(C)CC#N.I>[CH3:1][CH2:2][NH:3][C:4](=[O:5])[c:6]1[cH:7][cH:8][c:9]([N:10]2[CH2:11][CH2:12][N:13]([CH2:14][c:15]3[cH:16][c:17]4[c:18]([n:19][cH:20]3)[N:21]3[CH2:22][CH2:23][CH2:24][CH2:25][CH:26]3[C:27](=[O:28])[NH:29]4)[CH2:30][CH2:31]2)[cH:32][cH:33]1\"}",
"molecule": {
"id": "oesb4d8i48jexm96vud5hzhv",
"inchikey": "DDFRWELTTVRQAR-UHFFFAOYSA-N",
"smiles": "CCNC(=O)c1ccc(N2CCN(Cc3cnc4c(c3)NC(=O)C3CCCCN43)CC2)cc1"
},
"children": [
{
"id": "cmisc07th011t5iddl9a9o8u5",
"routeId": "cmisc07tg011r5idd8wtlz3lv",
"moleculeId": "fqyj9lupo483uz8pxa8hzy7u",
"parentId": "cmisc07th011s5iddkv6427my",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08822470B2;0672;1506351\",\"rsmi\":\"F[c:9]1[cH:8][cH:7][c:6]([C:4]([NH:3][CH2:2][CH3:1])=[O:5])[cH:17][cH:16]1.[NH:10]1[CH2:11][CH2:12][NH:13][CH2:14][CH2:15]1>>[CH3:1][CH2:2][NH:3][C:4](=[O:5])[c:6]1[cH:7][cH:8][c:9]([N:10]2[CH2:11][CH2:12][NH:13][CH2:14][CH2:15]2)[cH:16][cH:17]1\"}",
"molecule": {
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"inchikey": "ROBGHJAAQLONAV-UHFFFAOYSA-N",
"smiles": "CCNC(=O)c1ccc(N2CCNCC2)cc1"
},
"children": [
{
"id": "cmisc07th011v5iddt1tv91w9",
"routeId": "cmisc07tg011r5idd8wtlz3lv",
"moleculeId": "bdrn9sc0m79r24owe28sdsu4",
"parentId": "cmisc07th011t5iddl9a9o8u5",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "bdrn9sc0m79r24owe28sdsu4",
"inchikey": "GLUUGHFHXGJENI-UHFFFAOYSA-N",
"smiles": "C1CNCCN1"
},
"children": []
},
{
"id": "cmisc07th011w5idd4t4unl2r",
"routeId": "cmisc07tg011r5idd8wtlz3lv",
"moleculeId": "nnc2or71ovqesnowd721cc4k",
"parentId": "cmisc07th011t5iddl9a9o8u5",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08822470B2;0671;1506350\",\"rsmi\":\"Cl[C:4](=[O:5])[c:6]1[cH:7][cH:8][c:9]([F:10])[cH:11][cH:12]1.[CH3:1][CH2:2][NH2:3]>CCN(CC)CC.ClCCl.O>[CH3:1][CH2:2][NH:3][C:4](=[O:5])[c:6]1[cH:7][cH:8][c:9]([F:10])[cH:11][cH:12]1\"}",
"molecule": {
"id": "nnc2or71ovqesnowd721cc4k",
"inchikey": "CEXQVUVWTKQADG-UHFFFAOYSA-N",
"smiles": "CCNC(=O)c1ccc(F)cc1"
},
"children": [
{
"id": "cmisc07th011y5iddd0m6c5jt",
"routeId": "cmisc07tg011r5idd8wtlz3lv",
"moleculeId": "xcvdofvkqv7k5e22exglishr",
"parentId": "cmisc07th011w5idd4t4unl2r",
"isLeaf": true,
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"metadata": null,
"molecule": {
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"inchikey": "QUSNBJAOOMFDIB-UHFFFAOYSA-N",
"smiles": "CCN"
},
"children": []
},
{
"id": "cmisc07ti011z5iddi3lvlz98",
"routeId": "cmisc07tg011r5idd8wtlz3lv",
"moleculeId": "jv7f8hev00ihe9nx1zeael9j",
"parentId": "cmisc07th011w5idd4t4unl2r",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "CZKLEJHVLCMVQR-UHFFFAOYSA-N",
"smiles": "O=C(Cl)c1ccc(F)cc1"
},
"children": []
}
]
}
]
},
{
"id": "cmisc07th011u5idd80zz2xja",
"routeId": "cmisc07tg011r5idd8wtlz3lv",
"moleculeId": "j6pvgnz0pvhtqhaso01cs5wa",
"parentId": "cmisc07th011s5iddkv6427my",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08822470B2;0804;1506378\",\"rsmi\":\"C[O:10][C:9](=O)[c:8]1[cH:7][n:6][c:5]2[c:4]([cH:11]1)[NH:3][C:2](=[O:1])[CH:17]1[N:12]2[CH2:13][CH2:14][CH2:15][CH2:16]1>C1CCOC1.CCOC(C)=O.CO.O.[Al+3].[HH].[HH].[HH].[HH].[HH].[Li+].[Na+]>[O:1]=[C:2]1[NH:3][c:4]2[c:5]([n:6][cH:7][c:8]([CH2:9][OH:10])[cH:11]2)[N:12]2[CH2:13][CH2:14][CH2:15][CH2:16][CH:17]12\"}",
"molecule": {
"id": "j6pvgnz0pvhtqhaso01cs5wa",
"inchikey": "TUCORDXPZRSXKS-UHFFFAOYSA-N",
"smiles": "O=C1Nc2cc(CO)cnc2N2CCCCC12"
},
"children": [
{
"id": "cmisc07th011x5iddrbwr6nyh",
"routeId": "cmisc07tg011r5idd8wtlz3lv",
"moleculeId": "rh1y296d36nr4c2f975iqdxd",
"parentId": "cmisc07th011u5idd80zz2xja",
"isLeaf": true,
"reactionHash": null,
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"metadata": null,
"molecule": {
"id": "rh1y296d36nr4c2f975iqdxd",
"inchikey": "HKSUMJSJYVVOQZ-UHFFFAOYSA-N",
"smiles": "COC(=O)c1cnc2c(c1)NC(=O)C1CCCCN21"
},
"children": []
}
]
}
]
}
}