Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCn1nc(-c2cnccn2)cc1-c1cnc2[nH]c(C3CCCCC3)cc2c1
InChiKey
VTZLYIOPFJKRIR-UHFFFAOYSA-N
Route Content Hash
a78bedd8427bba6b0f55a5a022a40d5f407988b19e78311fe5069c8b352bc006
Route Signature
713d9385766af25269acffd26095451e9332ce273d571c80f2ddd97ff2eec41f
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": "cmisc081k01wf5idd2o6ph61u",
"signature": "713d9385766af25269acffd26095451e9332ce273d571c80f2ddd97ff2eec41f",
"contentHash": "a78bedd8427bba6b0f55a5a022a40d5f407988b19e78311fe5069c8b352bc006",
"length": 4,
"isConvergent": true
},
"target": {
"id": "cmisc081k01we5iddwyb2sklq",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-02123",
"moleculeId": "v9xyzybka6vdeare7urv08v5",
"routeLength": 4,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "v9xyzybka6vdeare7urv08v5",
"inchikey": "VTZLYIOPFJKRIR-UHFFFAOYSA-N",
"smiles": "CCn1nc(-c2cnccn2)cc1-c1cnc2[nH]c(C3CCCCC3)cc2c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc081l01wg5iddzjmhixg8",
"routeId": "cmisc081k01wf5idd2o6ph61u",
"moleculeId": "v9xyzybka6vdeare7urv08v5",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130158049A1;0274;1383409\",\"rsmi\":\"CC1(C)OB([c:14]2[cH:15][n:16][c:17]3[nH:18][c:19]([CH:20]4[CH2:21][CH2:22][CH2:23][CH2:24][CH2:25]4)[cH:26][c:27]3[cH:28]2)OC1(C)C.O=S(=O)(O[c:13]1[n:3]([CH2:2][CH3:1])[n:4][c:5](-[c:6]2[n:7][cH:8][cH:9][n:10][cH:11]2)[cH:12]1)C(F)(F)F>>[CH3:1][CH2:2][n:3]1[n:4][c:5](-[c:6]2[n:7][cH:8][cH:9][n:10][cH:11]2)[cH:12][c:13]1-[c:14]1[cH:15][n:16][c:17]2[nH:18][c:19]([CH:20]3[CH2:21][CH2:22][CH2:23][CH2:24][CH2:25]3)[cH:26][c:27]2[cH:28]1\"}",
"molecule": {
"id": "v9xyzybka6vdeare7urv08v5",
"inchikey": "VTZLYIOPFJKRIR-UHFFFAOYSA-N",
"smiles": "CCn1nc(-c2cnccn2)cc1-c1cnc2[nH]c(C3CCCCC3)cc2c1"
},
"children": [
{
"id": "cmisc081l01wh5idduey6qa0z",
"routeId": "cmisc081k01wf5idd2o6ph61u",
"moleculeId": "l9fvihz3pyfkefcg9930ax87",
"parentId": "cmisc081l01wg5iddzjmhixg8",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130158049A1;0269;1383406\",\"rsmi\":\"Br[c:6]1[cH:7][n:8][c:9]2[nH:10][c:11]([CH:12]3[CH2:13][CH2:14][CH2:15][CH2:16][CH2:17]3)[cH:18][c:19]2[cH:20]1.CC1(C)OB([B:5]2[O:4][C:2]([CH3:1])([CH3:3])[C:22]([CH3:23])([CH3:24])[O:21]2)OC1(C)C>C1COCCO1.CC(=O)O.[K+]>[CH3:1][C:2]1([CH3:3])[O:4][B:5]([c:6]2[cH:7][n:8][c:9]3[nH:10][c:11]([CH:12]4[CH2:13][CH2:14][CH2:15][CH2:16][CH2:17]4)[cH:18][c:19]3[cH:20]2)[O:21][C:22]1([CH3:23])[CH3:24]\"}",
"molecule": {
"id": "l9fvihz3pyfkefcg9930ax87",
"inchikey": "AGZWYAXZRDHVJP-UHFFFAOYSA-N",
"smiles": "CC1(C)OB(c2cnc3[nH]c(C4CCCCC4)cc3c2)OC1(C)C"
},
"children": [
{
"id": "cmisc081l01wj5iddpngk9si2",
"routeId": "cmisc081k01wf5idd2o6ph61u",
"moleculeId": "ku4thfh04l6pdc9984wjtbbx",
"parentId": "cmisc081l01wh5idduey6qa0z",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130158049A1;0268;1383405\",\"rsmi\":\"[Br:1][c:2]1[cH:3][n:4][c:5]([NH2:6])[c:15]([C:14]#[C:7][CH:8]2[CH2:9][CH2:10][CH2:11][CH2:12][CH2:13]2)[cH:16]1>CC(C)(C)O.CN1CCCC1=O.Cl.[K+].N>[Br:1][c:2]1[cH:3][n:4][c:5]2[nH:6][c:7]([CH:8]3[CH2:9][CH2:10][CH2:11][CH2:12][CH2:13]3)[cH:14][c:15]2[cH:16]1\"}",
"molecule": {
"id": "ku4thfh04l6pdc9984wjtbbx",
"inchikey": "IMBNEXKAHGZZFC-UHFFFAOYSA-N",
"smiles": "Brc1cnc2[nH]c(C3CCCCC3)cc2c1"
},
"children": [
{
"id": "cmisc081n01wn5idd5o61sz4z",
"routeId": "cmisc081k01wf5idd2o6ph61u",
"moleculeId": "v669kogx7m8ueesegum1j9gw",
"parentId": "cmisc081l01wj5iddpngk9si2",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130158049A1;0267;1383404\",\"rsmi\":\"I[c:8]1[c:2]([NH2:1])[n:3][cH:4][c:5]([Br:6])[cH:7]1.[CH:9]#[C:10][CH:11]1[CH2:12][CH2:13][CH2:14][CH2:15][CH2:16]1>C1CCOC1.I[Cu]I.c1ccc([PH](c2ccccc2)(c2ccccc2)[Pd]([PH](c2ccccc2)(c2ccccc2)c2ccccc2)([PH](c2ccccc2)(c2ccccc2)c2ccccc2)[PH](c2ccccc2)(c2ccccc2)c2ccccc2)cc1>[NH2:1][c:2]1[n:3][cH:4][c:5]([Br:6])[cH:7][c:8]1[C:9]#[C:10][CH:11]1[CH2:12][CH2:13][CH2:14][CH2:15][CH2:16]1\"}",
"molecule": {
"id": "v669kogx7m8ueesegum1j9gw",
"inchikey": "ZKEQAAAGOIHNOQ-UHFFFAOYSA-N",
"smiles": "Nc1ncc(Br)cc1C#CC1CCCCC1"
},
"children": [
{
"id": "cmisc081n01wo5idd0ed8pa7r",
"routeId": "cmisc081k01wf5idd2o6ph61u",
"moleculeId": "l8g38iktag23rptntzhiewou",
"parentId": "cmisc081n01wn5idd5o61sz4z",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "l8g38iktag23rptntzhiewou",
"inchikey": "SSDZYLQUYMOSAK-UHFFFAOYSA-N",
"smiles": "C#CC1CCCCC1"
},
"children": []
},
{
"id": "cmisc081n01wp5iddijtweptx",
"routeId": "cmisc081k01wf5idd2o6ph61u",
"moleculeId": "yh6cpx3nafbnb7sq7gw172ju",
"parentId": "cmisc081n01wn5idd5o61sz4z",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "yh6cpx3nafbnb7sq7gw172ju",
"inchikey": "XPERZSKJGNUSHI-UHFFFAOYSA-N",
"smiles": "Nc1ncc(Br)cc1I"
},
"children": []
}
]
}
]
},
{
"id": "cmisc081m01wk5iddq35q3wnq",
"routeId": "cmisc081k01wf5idd2o6ph61u",
"moleculeId": "i3n48q7plwaq0oz9th5dsywf",
"parentId": "cmisc081l01wh5idduey6qa0z",
"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": "cmisc081l01wi5iddgrqu7hpl",
"routeId": "cmisc081k01wf5idd2o6ph61u",
"moleculeId": "nu1qv50k909rq6389ugdli1f",
"parentId": "cmisc081l01wg5iddzjmhixg8",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130158049A1;0176;1383355\",\"rsmi\":\"O=S(=O)(N(c1ccccc1)[S:15](=[O:16])(=[O:17])[C:18]([F:19])([F:20])[F:21])C(F)(F)F.[CH3:1][CH2:2][n:3]1[n:4][c:5](-[c:6]2[n:7][cH:8][cH:9][n:10][cH:11]2)[cH:12][c:13]1[OH:14]>CN(C)C=O.[HH].[Na+]>[CH3:1][CH2:2][n:3]1[n:4][c:5](-[c:6]2[n:7][cH:8][cH:9][n:10][cH:11]2)[cH:12][c:13]1[O:14][S:15](=[O:16])(=[O:17])[C:18]([F:19])([F:20])[F:21]\"}",
"molecule": {
"id": "nu1qv50k909rq6389ugdli1f",
"inchikey": "NNGCGGMZCQOMDC-UHFFFAOYSA-N",
"smiles": "CCn1nc(-c2cnccn2)cc1OS(=O)(=O)C(F)(F)F"
},
"children": [
{
"id": "cmisc081m01wl5iddwuvswzgl",
"routeId": "cmisc081k01wf5idd2o6ph61u",
"moleculeId": "q2i0wai7egxz6pjlo05e5om9",
"parentId": "cmisc081l01wi5iddgrqu7hpl",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "q2i0wai7egxz6pjlo05e5om9",
"inchikey": "VFMDHVQHSBQJMV-UHFFFAOYSA-N",
"smiles": "CCn1nc(-c2cnccn2)cc1O"
},
"children": []
},
{
"id": "cmisc081m01wm5iddqpyoa8tu",
"routeId": "cmisc081k01wf5idd2o6ph61u",
"moleculeId": "oq16ibg7d9dugk7ri9qxwm53",
"parentId": "cmisc081l01wi5iddgrqu7hpl",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "oq16ibg7d9dugk7ri9qxwm53",
"inchikey": "DIOHEXPTUTVCNX-UHFFFAOYSA-N",
"smiles": "O=S(=O)(N(c1ccccc1)S(=O)(=O)C(F)(F)F)C(F)(F)F"
},
"children": []
}
]
}
]
}
}