Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CN(CCN(C)C(=O)OC(C)(C)C)Cc1nn(C2CCCCO2)c2ccc(Oc3cccc(Cl)c3)cc12
InChiKey
YTSMUUBEXPELRY-UHFFFAOYSA-N
Route Content Hash
ebdc1a2cf2b912ca638a6d505c629ecfa519d64961100366c21bdad0625e6583
Route Signature
6f34781d441a44243595bdf499e47398249f4abe71617cac765f2223b8dbfc81
Synthesis route with 6 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc00ln03o219dd5ubvd626",
"signature": "6f34781d441a44243595bdf499e47398249f4abe71617cac765f2223b8dbfc81",
"contentHash": "ebdc1a2cf2b912ca638a6d505c629ecfa519d64961100366c21bdad0625e6583",
"length": 6,
"isConvergent": false
},
"target": {
"id": "cmisc0au903l27qdd1yy0gs6i",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-00217",
"moleculeId": "ff1kn7sq2apvpllinih642a7",
"routeLength": 6,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "ff1kn7sq2apvpllinih642a7",
"inchikey": "YTSMUUBEXPELRY-UHFFFAOYSA-N",
"smiles": "CN(CCN(C)C(=O)OC(C)(C)C)Cc1nn(C2CCCCO2)c2ccc(Oc3cccc(Cl)c3)cc12"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc00lo03o319ddm0i1a5w1",
"routeId": "cmisc00ln03o219dd5ubvd626",
"moleculeId": "ff1kn7sq2apvpllinih642a7",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160024017A1;0282;1826120\",\"rsmi\":\"I[c:27]1[cH:26][cH:25][c:24]2[n:17]([CH:18]3[CH2:19][CH2:20][CH2:21][CH2:22][O:23]3)[n:16][c:15]([CH2:14][N:2]([CH3:1])[CH2:3][CH2:4][N:5]([CH3:6])[C:7](=[O:8])[O:9][C:10]([CH3:11])([CH3:12])[CH3:13])[c:37]2[cH:36]1.[OH:28][c:29]1[cH:30][c:31]([Cl:32])[cH:33][cH:34][cH:35]1>CCCCCC.CCOC(C)=O.CN(C)C=O.O=C(O)O.[Cu].[K+].[K+]>[CH3:1][N:2]([CH2:3][CH2:4][N:5]([CH3:6])[C:7](=[O:8])[O:9][C:10]([CH3:11])([CH3:12])[CH3:13])[CH2:14][c:15]1[n:16][n:17]([CH:18]2[CH2:19][CH2:20][CH2:21][CH2:22][O:23]2)[c:24]2[cH:25][cH:26][c:27]([O:28][c:29]3[cH:30][c:31]([Cl:32])[cH:33][cH:34][cH:35]3)[cH:36][c:37]12\"}",
"molecule": {
"id": "ff1kn7sq2apvpllinih642a7",
"inchikey": "YTSMUUBEXPELRY-UHFFFAOYSA-N",
"smiles": "CN(CCN(C)C(=O)OC(C)(C)C)Cc1nn(C2CCCCO2)c2ccc(Oc3cccc(Cl)c3)cc12"
},
"children": [
{
"id": "cmisc00lo03o419ddqy6rmua0",
"routeId": "cmisc00ln03o219dd5ubvd626",
"moleculeId": "qf0azaf4v85od3enp8mwnay6",
"parentId": "cmisc00lo03o319ddm0i1a5w1",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160024017A1;0280;1826119\",\"rsmi\":\"O=[CH:14][c:15]1[n:16][n:17]([CH:18]2[CH2:19][CH2:20][CH2:21][CH2:22][O:23]2)[c:24]2[cH:25][cH:26][c:27]([I:28])[cH:29][c:30]12.[CH3:1][NH:2][CH2:3][CH2:4][N:5]([CH3:6])[C:7](=[O:8])[O:9][C:10]([CH3:11])([CH3:12])[CH3:13]>CO.O.Cl.Cl.[Na].[Zn+2]>[CH3:1][N:2]([CH2:3][CH2:4][N:5]([CH3:6])[C:7](=[O:8])[O:9][C:10]([CH3:11])([CH3:12])[CH3:13])[CH2:14][c:15]1[n:16][n:17]([CH:18]2[CH2:19][CH2:20][CH2:21][CH2:22][O:23]2)[c:24]2[cH:25][cH:26][c:27]([I:28])[cH:29][c:30]12\"}",
"molecule": {
"id": "qf0azaf4v85od3enp8mwnay6",
"inchikey": "LYUXUQFQWSLMNO-UHFFFAOYSA-N",
"smiles": "CN(CCN(C)C(=O)OC(C)(C)C)Cc1nn(C2CCCCO2)c2ccc(I)cc12"
},
"children": [
{
"id": "cmisc00lo03o619ddgshrfzdx",
"routeId": "cmisc00ln03o219dd5ubvd626",
"moleculeId": "k5luok28xlyxq7231bjy6c37",
"parentId": "cmisc00lo03o419ddqy6rmua0",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "k5luok28xlyxq7231bjy6c37",
"inchikey": "DFVRUHANEXOZGT-UHFFFAOYSA-N",
"smiles": "CNCCN(C)C(=O)OC(C)(C)C"
},
"children": []
},
{
"id": "cmisc00lp03o719dd3xlhy6kt",
"routeId": "cmisc00ln03o219dd5ubvd626",
"moleculeId": "ex56ii18hmtdolrt4le21vuy",
"parentId": "cmisc00lo03o419ddqy6rmua0",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160024017A1;0278;1826118\",\"rsmi\":\"CON(C)[C:2](=[O:1])[c:3]1[n:4][n:5]([CH:6]2[CH2:7][CH2:8][CH2:9][CH2:10][O:11]2)[c:12]2[cH:13][cH:14][c:15]([I:16])[cH:17][c:18]12>C1CCOC1.[Al+3].Cl.[HH].[HH].[HH].[HH].[Li+].N>[O:1]=[CH:2][c:3]1[n:4][n:5]([CH:6]2[CH2:7][CH2:8][CH2:9][CH2:10][O:11]2)[c:12]2[cH:13][cH:14][c:15]([I:16])[cH:17][c:18]12\"}",
"molecule": {
"id": "ex56ii18hmtdolrt4le21vuy",
"inchikey": "FUIYEMZOKHJRJA-UHFFFAOYSA-N",
"smiles": "O=Cc1nn(C2CCCCO2)c2ccc(I)cc12"
},
"children": [
{
"id": "cmisc00lp03o819ddmt29gblj",
"routeId": "cmisc00ln03o219dd5ubvd626",
"moleculeId": "p04vax755k6lpeqaye7f7m2o",
"parentId": "cmisc00lp03o719dd3xlhy6kt",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160024017A1;0276;1826117\",\"rsmi\":\"[CH3:1][O:2][N:3]([CH3:4])[C:5](=[O:6])[c:7]1[n:8][nH:9][c:16]2[cH:17][cH:18][c:19]([I:20])[cH:21][c:22]12.[CH:10]1=[CH:11][CH2:12][CH2:13][CH2:14][O:15]1>Cc1ccc(S(=O)(=O)O)cc1.ClCCl.O>[CH3:1][O:2][N:3]([CH3:4])[C:5](=[O:6])[c:7]1[n:8][n:9]([CH:10]2[CH2:11][CH2:12][CH2:13][CH2:14][O:15]2)[c:16]2[cH:17][cH:18][c:19]([I:20])[cH:21][c:22]12\"}",
"molecule": {
"id": "p04vax755k6lpeqaye7f7m2o",
"inchikey": "TYRPPTUPCKKHSV-UHFFFAOYSA-N",
"smiles": "CON(C)C(=O)c1nn(C2CCCCO2)c2ccc(I)cc12"
},
"children": [
{
"id": "cmisc00lp03o919ddslqp3nar",
"routeId": "cmisc00ln03o219dd5ubvd626",
"moleculeId": "jwu3425g2mj2nva7lfx9hxmy",
"parentId": "cmisc00lp03o819ddmt29gblj",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "jwu3425g2mj2nva7lfx9hxmy",
"inchikey": "BUDQDWGNQVEFAC-UHFFFAOYSA-N",
"smiles": "C1=COCCC1"
},
"children": []
},
{
"id": "cmisc00lp03oa19ddsir8c4k3",
"routeId": "cmisc00ln03o219dd5ubvd626",
"moleculeId": "q0k1z79q31ramzlmq9m2054v",
"parentId": "cmisc00lp03o819ddmt29gblj",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160024017A1;0274;1826116\",\"rsmi\":\"I[I:14].[CH3:1][O:2][N:3]([CH3:4])[C:5](=[O:6])[c:7]1[n:8][nH:9][c:10]2[cH:11][cH:12][cH:13][cH:15][c:16]12>ClCCl.O=C(Oc1cccc(I)c1OC(=O)C(F)(F)F)C(F)(F)F.O=S(O)(O)=S.[Na+].[Na+]>[CH3:1][O:2][N:3]([CH3:4])[C:5](=[O:6])[c:7]1[n:8][nH:9][c:10]2[cH:11][cH:12][c:13]([I:14])[cH:15][c:16]12\"}",
"molecule": {
"id": "q0k1z79q31ramzlmq9m2054v",
"inchikey": "XGSBRBULDNUCIW-UHFFFAOYSA-N",
"smiles": "CON(C)C(=O)c1n[nH]c2ccc(I)cc12"
},
"children": [
{
"id": "cmisc00lp03ob19ddzvavas08",
"routeId": "cmisc00ln03o219dd5ubvd626",
"moleculeId": "cxf3v4axppbwu6ipdnbwj7cl",
"parentId": "cmisc00lp03oa19ddsir8c4k3",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160024017A1;0272;1826115\",\"rsmi\":\"O=[C:5]([OH:6])[c:7]1[n:8][nH:9][c:10]2[cH:11][cH:12][cH:13][cH:14][c:15]12.[CH3:1][O:2][NH:3][CH3:4]>C1CCOC1.CCN=C=NCCCN(C)C.Cl.Cl.c1ccncc1>[CH3:1][O:2][N:3]([CH3:4])[C:5](=[O:6])[c:7]1[n:8][nH:9][c:10]2[cH:11][cH:12][cH:13][cH:14][c:15]12\"}",
"molecule": {
"id": "cxf3v4axppbwu6ipdnbwj7cl",
"inchikey": "NRQALXRUZKPBKP-UHFFFAOYSA-N",
"smiles": "CON(C)C(=O)c1n[nH]c2ccccc12"
},
"children": [
{
"id": "cmisc00lp03od19ddr5ee5ra8",
"routeId": "cmisc00ln03o219dd5ubvd626",
"moleculeId": "dk2sl6ibnebitzqnh68xhjp8",
"parentId": "cmisc00lp03ob19ddzvavas08",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "dk2sl6ibnebitzqnh68xhjp8",
"inchikey": "KRKPYFLIYNGWTE-UHFFFAOYSA-N",
"smiles": "CNOC"
},
"children": []
},
{
"id": "cmisc00lp03oe19ddpjn6xab1",
"routeId": "cmisc00ln03o219dd5ubvd626",
"moleculeId": "f3w7gqs04cp47itobd1lt0fq",
"parentId": "cmisc00lp03ob19ddzvavas08",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "f3w7gqs04cp47itobd1lt0fq",
"inchikey": "BHXVYTQDWMQVBI-UHFFFAOYSA-N",
"smiles": "O=C(O)c1[nH]nc2ccccc12"
},
"children": []
}
]
},
{
"id": "cmisc00lp03oc19ddrphk927d",
"routeId": "cmisc00ln03o219dd5ubvd626",
"moleculeId": "jgr163woggqzrdt1u6h8sx60",
"parentId": "cmisc00lp03oa19ddsir8c4k3",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "jgr163woggqzrdt1u6h8sx60",
"inchikey": "PNDPGZBMCMUPRI-UHFFFAOYSA-N",
"smiles": "II"
},
"children": []
}
]
}
]
}
]
}
]
},
{
"id": "cmisc00lo03o519dd0h3uw2wm",
"routeId": "cmisc00ln03o219dd5ubvd626",
"moleculeId": "uxrhf7zbx3qbkt3307y0e1wb",
"parentId": "cmisc00lo03o319ddm0i1a5w1",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "uxrhf7zbx3qbkt3307y0e1wb",
"inchikey": "HORNXRXVQWOLPJ-UHFFFAOYSA-N",
"smiles": "Oc1cccc(Cl)c1"
},
"children": []
}
]
}
}