Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=C(Nc1cccc(CC2(C(=O)O)CC2)c1)C(c1ccc(Cl)cc1)C1CCCC1
InChiKey
PPUBEFOEKGTQIG-UHFFFAOYSA-N
Route Content Hash
04ce29fda84f840a3856400ce82ff14479dfe2d9e09afd697f66570c78666a3b
Route Signature
f7bc12b787d27437f647b97d90f0d784ac08c26ec944be32cf6081364f3952cf
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": "cmisc086b02e65iddgs7i0w75",
"signature": "f7bc12b787d27437f647b97d90f0d784ac08c26ec944be32cf6081364f3952cf",
"contentHash": "04ce29fda84f840a3856400ce82ff14479dfe2d9e09afd697f66570c78666a3b",
"length": 5,
"isConvergent": true
},
"target": {
"id": "cmisc086b02e55idda7hkd702",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-01752",
"moleculeId": "p0tjpl22jgz2bjyl87cl9zvj",
"routeLength": 5,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "p0tjpl22jgz2bjyl87cl9zvj",
"inchikey": "PPUBEFOEKGTQIG-UHFFFAOYSA-N",
"smiles": "O=C(Nc1cccc(CC2(C(=O)O)CC2)c1)C(c1ccc(Cl)cc1)C1CCCC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc086c02e75iddfnadzpto",
"routeId": "cmisc086b02e65iddgs7i0w75",
"moleculeId": "p0tjpl22jgz2bjyl87cl9zvj",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120172448A1;0792;1237932\",\"rsmi\":\"CC(C)(C)[O:13][C:11]([C:10]1([CH2:9][c:8]2[cH:7][cH:6][cH:5][c:4]([NH:3][C:2](=[O:1])[CH:17]([c:18]3[cH:19][cH:20][c:21]([Cl:22])[cH:23][cH:24]3)[CH:25]3[CH2:26][CH2:27][CH2:28][CH2:29]3)[cH:16]2)[CH2:14][CH2:15]1)=[O:12]>ClCCl.O.O=C(O)C(F)(F)F>[O:1]=[C:2]([NH:3][c:4]1[cH:5][cH:6][cH:7][c:8]([CH2:9][C:10]2([C:11](=[O:12])[OH:13])[CH2:14][CH2:15]2)[cH:16]1)[CH:17]([c:18]1[cH:19][cH:20][c:21]([Cl:22])[cH:23][cH:24]1)[CH:25]1[CH2:26][CH2:27][CH2:28][CH2:29]1\"}",
"molecule": {
"id": "p0tjpl22jgz2bjyl87cl9zvj",
"inchikey": "PPUBEFOEKGTQIG-UHFFFAOYSA-N",
"smiles": "O=C(Nc1cccc(CC2(C(=O)O)CC2)c1)C(c1ccc(Cl)cc1)C1CCCC1"
},
"children": [
{
"id": "cmisc086c02e85iddxjrpn1q1",
"routeId": "cmisc086b02e65iddgs7i0w75",
"moleculeId": "c2oa6l68jd5cmf2qc81hftj1",
"parentId": "cmisc086c02e75iddfnadzpto",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120172448A1;0653;1237908\",\"rsmi\":\"O[C:14](=[O:15])[CH:16]([c:17]1[cH:18][cH:19][c:20]([Cl:21])[cH:22][cH:23]1)[CH:24]1[CH2:25][CH2:26][CH2:27][CH2:28]1.[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[C:8]1([CH2:9][c:10]2[cH:11][c:12]([NH2:13])[cH:29][cH:30][cH:31]2)[CH2:32][CH2:33]1>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.O=C(O)O.On1nnc2ccccc21.[Na+].[Na+]>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[C:8]1([CH2:9][c:10]2[cH:11][c:12]([NH:13][C:14](=[O:15])[CH:16]([c:17]3[cH:18][cH:19][c:20]([Cl:21])[cH:22][cH:23]3)[CH:24]3[CH2:25][CH2:26][CH2:27][CH2:28]3)[cH:29][cH:30][cH:31]2)[CH2:32][CH2:33]1\"}",
"molecule": {
"id": "c2oa6l68jd5cmf2qc81hftj1",
"inchikey": "YGOZTZIAHLODFI-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)C1(Cc2cccc(NC(=O)C(c3ccc(Cl)cc3)C3CCCC3)c2)CC1"
},
"children": [
{
"id": "cmisc086c02e95idd2v1936gm",
"routeId": "cmisc086b02e65iddgs7i0w75",
"moleculeId": "p39d7yuq604k3ni8b9wqnny4",
"parentId": "cmisc086c02e85iddxjrpn1q1",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120172448A1;0317;1237864\",\"rsmi\":\"c1ccc(C[NH:13][c:12]2[cH:11][c:10]([CH2:9][C:8]3([C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[CH2:17][CH2:18]3)[cH:16][cH:15][cH:14]2)cc1>C1CCOC1.CCO.[Pd]>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[C:8]1([CH2:9][c:10]2[cH:11][c:12]([NH2:13])[cH:14][cH:15][cH:16]2)[CH2:17][CH2:18]1\"}",
"molecule": {
"id": "p39d7yuq604k3ni8b9wqnny4",
"inchikey": "FKIGGVQHZMJOHQ-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)C1(Cc2cccc(N)c2)CC1"
},
"children": [
{
"id": "cmisc086c02eb5iddlptr4w7h",
"routeId": "cmisc086b02e65iddgs7i0w75",
"moleculeId": "ae4pedc59tjcy9ndidz53khk",
"parentId": "cmisc086c02e95idd2v1936gm",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120172448A1;0310;1237862\",\"rsmi\":\"Br[c:12]1[cH:11][c:10]([CH2:9][C:8]2([C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[CH2:24][CH2:25]2)[cH:23][cH:22][cH:21]1.[NH2:13][CH2:14][c:15]1[cH:16][cH:17][cH:18][cH:19][cH:20]1>CC(C)(C)O.Cc1ccccc1.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.[Na+].[Pd].[Pd].c1ccc(P(c2ccccc2)c2ccc3ccccc3c2-c2c(P(c3ccccc3)c3ccccc3)ccc3ccccc23)cc1>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[C:8]1([CH2:9][c:10]2[cH:11][c:12]([NH:13][CH2:14][c:15]3[cH:16][cH:17][cH:18][cH:19][cH:20]3)[cH:21][cH:22][cH:23]2)[CH2:24][CH2:25]1\"}",
"molecule": {
"id": "ae4pedc59tjcy9ndidz53khk",
"inchikey": "YXWCFHCSYNDHLC-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)C1(Cc2cccc(NCc3ccccc3)c2)CC1"
},
"children": [
{
"id": "cmisc086d02ed5iddzebotstg",
"routeId": "cmisc086b02e65iddgs7i0w75",
"moleculeId": "b6jfa33e35i6plrdrkw28ntn",
"parentId": "cmisc086c02eb5iddlptr4w7h",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120172448A1;0303;1237860\",\"rsmi\":\"Br[CH2:9][c:10]1[cH:11][c:12]([Br:13])[cH:14][cH:15][cH:16]1.[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[CH:8]1[CH2:17][CH2:18]1>C1CCOC1.CC(C)NC(C)C.Cl.[Li]CCCC.N>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[C:8]1([CH2:9][c:10]2[cH:11][c:12]([Br:13])[cH:14][cH:15][cH:16]2)[CH2:17][CH2:18]1\"}",
"molecule": {
"id": "b6jfa33e35i6plrdrkw28ntn",
"inchikey": "HDPJTAVBPTYOES-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)C1(Cc2cccc(Br)c2)CC1"
},
"children": [
{
"id": "cmisc086d02ef5iddf8mx15c1",
"routeId": "cmisc086b02e65iddgs7i0w75",
"moleculeId": "vphy9q5bznn09wxab8yhm569",
"parentId": "cmisc086d02ed5iddzebotstg",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "vphy9q5bznn09wxab8yhm569",
"inchikey": "ZPCJPJQUVRIILS-UHFFFAOYSA-N",
"smiles": "BrCc1cccc(Br)c1"
},
"children": []
},
{
"id": "cmisc086d02eg5iddkzokj747",
"routeId": "cmisc086b02e65iddgs7i0w75",
"moleculeId": "htavmjb11vagl2y5oxpi5g8c",
"parentId": "cmisc086d02ed5iddzebotstg",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "htavmjb11vagl2y5oxpi5g8c",
"inchikey": "FTEAAYMAQFBUJJ-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)C1CC1"
},
"children": []
}
]
},
{
"id": "cmisc086d02ee5iddqe1vvx2s",
"routeId": "cmisc086b02e65iddgs7i0w75",
"moleculeId": "tmnf7i18gxsxssjvvebn0q43",
"parentId": "cmisc086c02eb5iddlptr4w7h",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "tmnf7i18gxsxssjvvebn0q43",
"inchikey": "WGQKYBSKWIADBV-UHFFFAOYSA-N",
"smiles": "NCc1ccccc1"
},
"children": []
}
]
}
]
},
{
"id": "cmisc086c02ea5iddl5gm8vn5",
"routeId": "cmisc086b02e65iddgs7i0w75",
"moleculeId": "v5vd92erchdutr2zepiclygv",
"parentId": "cmisc086c02e85iddxjrpn1q1",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120172448A1;0568;1237894\",\"rsmi\":\"C[O:3][C:2](=[O:1])[CH:4]([c:5]1[cH:6][cH:7][c:8]([Cl:9])[cH:10][cH:11]1)[CH:12]1[CH2:13][CH2:14][CH2:15][CH2:16]1>C1CCOC1.CO.Cl.[Na+].O>[O:1]=[C:2]([OH:3])[CH:4]([c:5]1[cH:6][cH:7][c:8]([Cl:9])[cH:10][cH:11]1)[CH:12]1[CH2:13][CH2:14][CH2:15][CH2:16]1\"}",
"molecule": {
"id": "v5vd92erchdutr2zepiclygv",
"inchikey": "CQPSXVNFHFEGJV-UHFFFAOYSA-N",
"smiles": "O=C(O)C(c1ccc(Cl)cc1)C1CCCC1"
},
"children": [
{
"id": "cmisc086c02ec5iddhsbsy4xx",
"routeId": "cmisc086b02e65iddgs7i0w75",
"moleculeId": "wlik37q4d783uh42ypxzm9uy",
"parentId": "cmisc086c02ea5iddl5gm8vn5",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "YLXUMTWZCCMYGE-UHFFFAOYSA-N",
"smiles": "COC(=O)C(c1ccc(Cl)cc1)C1CCCC1"
},
"children": []
}
]
}
]
}
]
}
}