Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)n1nc(-c2ccc3c(c2)CCN3C(=O)Cc2cc(F)ccc2F)c2c(N)ncnc21
InChiKey
MEYQSOXIDZBADD-UHFFFAOYSA-N
Route Content Hash
2215f8ed55ba00b76dfb4529de651eed59f1e01430dcbde6efe7f8a496c9cda2
Route Signature
4a81236a183458a6db5f226671b968bded2ca4c45adcf9bffc5f5a81a0eebd6e
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": "cmisbzwrv00dkzfdd4roj8mqg",
"signature": "4a81236a183458a6db5f226671b968bded2ca4c45adcf9bffc5f5a81a0eebd6e",
"contentHash": "2215f8ed55ba00b76dfb4529de651eed59f1e01430dcbde6efe7f8a496c9cda2",
"length": 3,
"isConvergent": true
},
"target": {
"id": "cmisc07s100we5iddrkbvm3gn",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-03816",
"moleculeId": "g3lz5joa78vbit1i8c4f3acb",
"routeLength": 3,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "g3lz5joa78vbit1i8c4f3acb",
"inchikey": "MEYQSOXIDZBADD-UHFFFAOYSA-N",
"smiles": "CC(C)n1nc(-c2ccc3c(c2)CCN3C(=O)Cc2cc(F)ccc2F)c2c(N)ncnc21"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzwrw00dlzfddfw2wtooh",
"routeId": "cmisbzwrv00dkzfdd4roj8mqg",
"moleculeId": "g3lz5joa78vbit1i8c4f3acb",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120077828A1;0750;1197140\",\"rsmi\":\"CC1(C)OB([c:7]2[cH:8][cH:9][c:10]3[c:11]([cH:12]2)[CH2:13][CH2:14][N:15]3[C:16](=[O:17])[CH2:18][c:19]2[c:20]([F:21])[cH:22][cH:23][c:24]([F:25])[cH:26]2)OC1(C)C.I[c:6]1[n:5][n:4]([CH:2]([CH3:1])[CH3:3])[c:33]2[c:27]1[c:28]([NH2:29])[n:30][cH:31][n:32]2>C1COCCO1.O.O=C(O)O.[Na+]>[CH3:1][CH:2]([CH3:3])[n:4]1[n:5][c:6](-[c:7]2[cH:8][cH:9][c:10]3[c:11]([cH:12]2)[CH2:13][CH2:14][N:15]3[C:16](=[O:17])[CH2:18][c:19]2[c:20]([F:21])[cH:22][cH:23][c:24]([F:25])[cH:26]2)[c:27]2[c:28]([NH2:29])[n:30][cH:31][n:32][c:33]12\"}",
"molecule": {
"id": "g3lz5joa78vbit1i8c4f3acb",
"inchikey": "MEYQSOXIDZBADD-UHFFFAOYSA-N",
"smiles": "CC(C)n1nc(-c2ccc3c(c2)CCN3C(=O)Cc2cc(F)ccc2F)c2c(N)ncnc21"
},
"children": [
{
"id": "cmisbzwrw00dmzfddxgg4lvr3",
"routeId": "cmisbzwrv00dkzfdd4roj8mqg",
"moleculeId": "c15ynil93ds9hsd7avii1pvg",
"parentId": "cmisbzwrw00dlzfddfw2wtooh",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120077828A1;0732;1197130\",\"rsmi\":\"I[CH:2]([CH3:1])[CH3:3].[nH:4]1[n:5][c:6]([I:7])[c:8]2[c:9]([NH2:10])[n:11][cH:12][n:13][c:14]12>CCOC(C)=O.CN(C)C=O.O=C(O)O.[Cs+].[Cs+]>[CH3:1][CH:2]([CH3:3])[n:4]1[n:5][c:6]([I:7])[c:8]2[c:9]([NH2:10])[n:11][cH:12][n:13][c:14]12\"}",
"molecule": {
"id": "c15ynil93ds9hsd7avii1pvg",
"inchikey": "OZULUFUHMFFLQF-UHFFFAOYSA-N",
"smiles": "CC(C)n1nc(I)c2c(N)ncnc21"
},
"children": [
{
"id": "cmisbzwrw00dozfddnavozyi9",
"routeId": "cmisbzwrv00dkzfdd4roj8mqg",
"moleculeId": "xcws61u1ty1es8n3ubax7i1u",
"parentId": "cmisbzwrw00dmzfddxgg4lvr3",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "xcws61u1ty1es8n3ubax7i1u",
"inchikey": "FMKOJHQHASLBPH-UHFFFAOYSA-N",
"smiles": "CC(C)I"
},
"children": []
},
{
"id": "cmisbzwrx00dpzfddfj9k29jw",
"routeId": "cmisbzwrv00dkzfdd4roj8mqg",
"moleculeId": "u5wknp3kf52h2a1dlpa6j0d6",
"parentId": "cmisbzwrw00dmzfddxgg4lvr3",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "u5wknp3kf52h2a1dlpa6j0d6",
"inchikey": "HQAIUXZORKJOJY-UHFFFAOYSA-N",
"smiles": "N=c1ncnc2[nH][nH]c(I)c1-2"
},
"children": []
}
]
},
{
"id": "cmisbzwrw00dnzfddg06jc85h",
"routeId": "cmisbzwrv00dkzfdd4roj8mqg",
"moleculeId": "bwy2k7ssh3kw2bolou5mvxfv",
"parentId": "cmisbzwrw00dlzfddfw2wtooh",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120077828A1;0793;1197161\",\"rsmi\":\"Br[c:6]1[cH:7][cH:8][c:9]2[c:10]([cH:11]1)[CH2:12][CH2:13][N:14]2[C:15](=[O:16])[CH2:17][c:18]1[c:19]([F:20])[cH:21][cH:22][c:23]([F:24])[cH:25]1.CC1(C)OB([B:5]2[O:4][C:2]([CH3:1])([CH3:3])[C:27]([CH3:28])([CH3:29])[O:26]2)OC1(C)C>C1COCCO1.CC(=O)O.CCOC(C)=O.[K+]>[CH3:1][C:2]1([CH3:3])[O:4][B:5]([c:6]2[cH:7][cH:8][c:9]3[c:10]([cH:11]2)[CH2:12][CH2:13][N:14]3[C:15](=[O:16])[CH2:17][c:18]2[c:19]([F:20])[cH:21][cH:22][c:23]([F:24])[cH:25]2)[O:26][C:27]1([CH3:28])[CH3:29]\"}",
"molecule": {
"id": "bwy2k7ssh3kw2bolou5mvxfv",
"inchikey": "KUMFVKULPVCPOV-UHFFFAOYSA-N",
"smiles": "CC1(C)OB(c2ccc3c(c2)CCN3C(=O)Cc2cc(F)ccc2F)OC1(C)C"
},
"children": [
{
"id": "cmisbzwrx00dqzfddh6soz277",
"routeId": "cmisbzwrv00dkzfdd4roj8mqg",
"moleculeId": "i3n48q7plwaq0oz9th5dsywf",
"parentId": "cmisbzwrw00dnzfddg06jc85h",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "i3n48q7plwaq0oz9th5dsywf",
"inchikey": "IPWKHHSGDUIRAH-UHFFFAOYSA-N",
"smiles": "CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C"
},
"children": []
},
{
"id": "cmisbzwrx00drzfddvxafoq6z",
"routeId": "cmisbzwrv00dkzfdd4roj8mqg",
"moleculeId": "a04du61cd2exkzlmp2px9lim",
"parentId": "cmisbzwrw00dnzfddg06jc85h",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120077828A1;0538;1197040\",\"rsmi\":\"O[C:2](=[O:1])[CH2:3][c:4]1[c:5]([F:6])[cH:7][cH:8][c:9]([F:10])[cH:11]1.[NH:12]1[CH2:13][CH2:14][c:15]2[cH:16][c:17]([Br:18])[cH:19][cH:20][c:21]21>CCN(C(C)C)C(C)C.CN(C)C(On1nnc2cccnc21)=[N+](C)C.CN(C)C=O.F[PH](F)(F)(F)(F)F>[O:1]=[C:2]([CH2:3][c:4]1[c:5]([F:6])[cH:7][cH:8][c:9]([F:10])[cH:11]1)[N:12]1[CH2:13][CH2:14][c:15]2[cH:16][c:17]([Br:18])[cH:19][cH:20][c:21]21\"}",
"molecule": {
"id": "a04du61cd2exkzlmp2px9lim",
"inchikey": "VABCKUZSJTWHQV-UHFFFAOYSA-N",
"smiles": "O=C(Cc1cc(F)ccc1F)N1CCc2cc(Br)ccc21"
},
"children": [
{
"id": "cmisbzwrx00dszfddg5sg4mtk",
"routeId": "cmisbzwrv00dkzfdd4roj8mqg",
"moleculeId": "lv553hvuj2giivdnz7lovwyc",
"parentId": "cmisbzwrx00drzfddvxafoq6z",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "lv553hvuj2giivdnz7lovwyc",
"inchikey": "QEDCHCLHHGGYBT-UHFFFAOYSA-N",
"smiles": "Brc1ccc2c(c1)CCN2"
},
"children": []
},
{
"id": "cmisbzwrx00dtzfddak10lak5",
"routeId": "cmisbzwrv00dkzfdd4roj8mqg",
"moleculeId": "poj9sfln550xco35m7hnbd0e",
"parentId": "cmisbzwrx00drzfddvxafoq6z",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "FKCRTRYQHZHXES-UHFFFAOYSA-N",
"smiles": "O=C(O)Cc1cc(F)ccc1F"
},
"children": []
}
]
}
]
}
]
}
}