Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCC(NC(=O)c1ccc(C#N)cc1)C1CCC(c2ccnc3ccc(F)cc23)CC1
InChiKey
CCMUEMSHSAAXBM-UHFFFAOYSA-N
Route Content Hash
949528b9f49bd1f5a98cb888b9a11a74ae9730e139aaaa4e7b95a56c559cc583
Route Signature
0366004eb6b30e6ba35dff239e1751f4c8cc6820e5bfee37bd8ae06c0b5b1b95
Synthesis route with 5 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0dan02k9a8dd0687f0f2",
"signature": "f21e18a5b586d93a9a5cfe3bdae8ba793456fc57c4f4022277a0938d96ea39da",
"contentHash": "75c26146af1bada8f64c28791e41e3cd7926e4af30d54d2fccad3e32dbdcd214",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisc0dan02k6a8dda6ya6ap6",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-00613",
"moleculeId": "xxstyq05mh7kv72zeud1ds9d",
"routeLength": 6,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "xxstyq05mh7kv72zeud1ds9d",
"inchikey": "CCMUEMSHSAAXBM-UHFFFAOYSA-N",
"smiles": "CCC(NC(=O)c1ccc(C#N)cc1)C1CCC(c2ccnc3ccc(F)cc23)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 2
},
"rootNode": {
"id": "cmisc0dao02kaa8ddp5txi0mx",
"routeId": "cmisc0dan02k9a8dd0687f0f2",
"moleculeId": "xxstyq05mh7kv72zeud1ds9d",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160137653A1;0584;1878221\",\"rsmi\":\"O[C:5](=[O:6])[c:7]1[cH:8][cH:9][c:10]([C:11]#[N:12])[cH:13][cH:14]1.[CH3:1][CH2:2][CH:3]([NH2:4])[CH:15]1[CH2:16][CH2:17][CH:18]([c:19]2[cH:20][cH:21][n:22][c:23]3[cH:24][cH:25][c:26]([F:27])[cH:28][c:29]23)[CH2:30][CH2:31]1>C1CCOC1.CN(C)C(On1nnc2cccnc21)=[N+](C)C.CN(C)C=O.CN1CCOCC1.F[PH](F)(F)(F)(F)F>[CH3:1][CH2:2][CH:3]([NH:4][C:5](=[O:6])[c:7]1[cH:8][cH:9][c:10]([C:11]#[N:12])[cH:13][cH:14]1)[CH:15]1[CH2:16][CH2:17][CH:18]([c:19]2[cH:20][cH:21][n:22][c:23]3[cH:24][cH:25][c:26]([F:27])[cH:28][c:29]23)[CH2:30][CH2:31]1\"}",
"molecule": {
"id": "xxstyq05mh7kv72zeud1ds9d",
"inchikey": "CCMUEMSHSAAXBM-UHFFFAOYSA-N",
"smiles": "CCC(NC(=O)c1ccc(C#N)cc1)C1CCC(c2ccnc3ccc(F)cc23)CC1"
},
"children": [
{
"id": "cmisc0dao02kba8ddat02yl7i",
"routeId": "cmisc0dan02k9a8dd0687f0f2",
"moleculeId": "ikigwh6fewviq5vxwxf0p435",
"parentId": "cmisc0dao02kaa8ddp5txi0mx",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160137653A1;0577;1878219\",\"rsmi\":\"O=C(O)[CH:3]([CH2:2][CH3:1])[CH:5]1[CH2:6][CH2:7][CH:8]([c:9]2[cH:10][cH:11][n:12][c:13]3[cH:14][cH:15][c:16]([F:17])[cH:18][c:19]23)[CH2:20][CH2:21]1.[N-]=[N+]=[N:4]P(=O)(c1ccccc1)c1ccccc1>C1CCOC1.CCN(CC)CC.Cc1ccccc1.Cl.[Li+].O>[CH3:1][CH2:2][CH:3]([NH2:4])[CH:5]1[CH2:6][CH2:7][CH:8]([c:9]2[cH:10][cH:11][n:12][c:13]3[cH:14][cH:15][c:16]([F:17])[cH:18][c:19]23)[CH2:20][CH2:21]1\"}",
"molecule": {
"id": "ikigwh6fewviq5vxwxf0p435",
"inchikey": "LXYLVYUWRAUCLT-UHFFFAOYSA-N",
"smiles": "CCC(N)C1CCC(c2ccnc3ccc(F)cc23)CC1"
},
"children": [
{
"id": "cmisc0dao02kda8ddw33v8no3",
"routeId": "cmisc0dan02k9a8dd0687f0f2",
"moleculeId": "x5z1q0wcj5bk0xqk2t07jqnt",
"parentId": "cmisc0dao02kba8ddat02yl7i",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160137653A1;0576;1878218\",\"rsmi\":\"CC[O:6][C:4]([CH:3]([CH2:2][CH3:1])[CH:7]1[CH2:8][CH2:9][CH:10]([c:11]2[cH:12][cH:13][n:14][c:15]3[cH:16][cH:17][c:18]([F:19])[cH:20][c:21]23)[CH2:22][CH2:23]1)=[O:5]>C1CCOC1.CCOC(C)=O.CO.[Li+].O>[CH3:1][CH2:2][CH:3]([C:4](=[O:5])[OH:6])[CH:7]1[CH2:8][CH2:9][CH:10]([c:11]2[cH:12][cH:13][n:14][c:15]3[cH:16][cH:17][c:18]([F:19])[cH:20][c:21]23)[CH2:22][CH2:23]1\"}",
"molecule": {
"id": "x5z1q0wcj5bk0xqk2t07jqnt",
"inchikey": "TWFPJGJOUFKDKH-UHFFFAOYSA-N",
"smiles": "CCC(C(=O)O)C1CCC(c2ccnc3ccc(F)cc23)CC1"
},
"children": [
{
"id": "cmisc0dao02kfa8ddc767dh3w",
"routeId": "cmisc0dan02k9a8dd0687f0f2",
"moleculeId": "wg6a90jpe30cj6enmd5oecbe",
"parentId": "cmisc0dao02kda8ddw33v8no3",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160137653A1;0575;1878217\",\"rsmi\":\"I[CH2:7][CH3:8].[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][CH:9]1[CH2:10][CH2:11][CH:12]([c:13]2[cH:14][cH:15][n:16][c:17]3[cH:18][cH:19][c:20]([F:21])[cH:22][c:23]23)[CH2:24][CH2:25]1>C1CCOC1.CC(C)NC(C)C.CN1CCCN(C)C1=O.[Li+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH:6]([CH2:7][CH3:8])[CH:9]1[CH2:10][CH2:11][CH:12]([c:13]2[cH:14][cH:15][n:16][c:17]3[cH:18][cH:19][c:20]([F:21])[cH:22][c:23]23)[CH2:24][CH2:25]1\"}",
"molecule": {
"id": "wg6a90jpe30cj6enmd5oecbe",
"inchikey": "ODGFPFOYMWYDOO-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C(CC)C1CCC(c2ccnc3ccc(F)cc23)CC1"
},
"children": [
{
"id": "cmisc0dap02kga8ddh0pfl4uv",
"routeId": "cmisc0dan02k9a8dd0687f0f2",
"moleculeId": "cvxk5awy9cqfvyf8h37ho2c0",
"parentId": "cmisc0dao02kfa8ddc767dh3w",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "cvxk5awy9cqfvyf8h37ho2c0",
"inchikey": "HVTICUPFWKNHNG-UHFFFAOYSA-N",
"smiles": "CCI"
},
"children": []
},
{
"id": "cmisc0dap02kha8ddmg77rbmr",
"routeId": "cmisc0dan02k9a8dd0687f0f2",
"moleculeId": "s43hcfniwa2n0qoyzxushzj9",
"parentId": "cmisc0dao02kfa8ddc767dh3w",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160137653A1;0574;1878216\",\"rsmi\":\"[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][CH:7]1[CH2:8][CH:9]=[C:10]([c:11]2[cH:12][cH:13][n:14][c:15]3[cH:16][cH:17][c:18]([F:19])[cH:20][c:21]23)[CH2:22][CH2:23]1>CO.O=CO.N.[Pd]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][CH:7]1[CH2:8][CH2:9][CH:10]([c:11]2[cH:12][cH:13][n:14][c:15]3[cH:16][cH:17][c:18]([F:19])[cH:20][c:21]23)[CH2:22][CH2:23]1\"}",
"molecule": {
"id": "s43hcfniwa2n0qoyzxushzj9",
"inchikey": "QDLYWXDVXDNKRG-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CC1CCC(c2ccnc3ccc(F)cc23)CC1"
},
"children": [
{
"id": "cmisc0dap02kia8dd99lbr2qn",
"routeId": "cmisc0dan02k9a8dd0687f0f2",
"moleculeId": "bf788rsytavf0sm1wazqsseo",
"parentId": "cmisc0dap02kha8ddmg77rbmr",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "bf788rsytavf0sm1wazqsseo",
"inchikey": "NLXULBPNNZVONZ-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CC1CC=C(c2ccnc3ccc(F)cc23)CC1"
},
"children": []
}
]
}
]
}
]
},
{
"id": "cmisc0dao02kea8dd7t6pk54k",
"routeId": "cmisc0dan02k9a8dd0687f0f2",
"moleculeId": "u4lidylo469izlivzsn079o7",
"parentId": "cmisc0dao02kba8ddat02yl7i",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "u4lidylo469izlivzsn079o7",
"inchikey": "MKRTXPORKIRPDG-UHFFFAOYSA-N",
"smiles": "[N-]=[N+]=NP(=O)(c1ccccc1)c1ccccc1"
},
"children": []
}
]
},
{
"id": "cmisc0dao02kca8dd46ihj5d6",
"routeId": "cmisc0dan02k9a8dd0687f0f2",
"moleculeId": "n3zm61at96j7mud681vbui52",
"parentId": "cmisc0dao02kaa8ddp5txi0mx",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "n3zm61at96j7mud681vbui52",
"inchikey": "ADCUEPOHPCPMCE-UHFFFAOYSA-N",
"smiles": "N#Cc1ccc(C(=O)O)cc1"
},
"children": []
}
]
}
}