Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CN(CCNC(=O)OC(C)(C)C)Cc1cn(C2CCCCO2)nc1I
InChiKey
GVQVMKJOHFYMLN-UHFFFAOYSA-N
Route Signature
073816f311ddba84f49cdca4e11325e0ec0f3beffe0f62f28875a0865859f41a
Synthesis route with 5 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc00gr033q19ddjnwcom10",
"signature": "073816f311ddba84f49cdca4e11325e0ec0f3beffe0f62f28875a0865859f41a",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisc00gr033p19dd0ntt5k4a",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-03278",
"moleculeId": "sqw2teby1lgdy5659so2o5za",
"routeLength": 5,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "sqw2teby1lgdy5659so2o5za",
"inchikey": "GVQVMKJOHFYMLN-UHFFFAOYSA-N",
"smiles": "CN(CCNC(=O)OC(C)(C)C)Cc1cn(C2CCCCO2)nc1I"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc00gs033r19ddhaq2tyad",
"routeId": "cmisc00gr033q19ddjnwcom10",
"moleculeId": "sqw2teby1lgdy5659so2o5za",
"parentId": null,
"reactionStepId": "t5zu9agciwljwgsz0gaxuxad",
"isLeaf": false,
"molecule": {
"id": "sqw2teby1lgdy5659so2o5za",
"inchikey": "GVQVMKJOHFYMLN-UHFFFAOYSA-N",
"smiles": "CN(CCNC(=O)OC(C)(C)C)Cc1cn(C2CCCCO2)nc1I"
},
"reactionStep": {
"id": "t5zu9agciwljwgsz0gaxuxad",
"reactionHash": "af513ebf9799792a3b777ee655ce8c4843654368a17a15101bea77633c7367e9",
"template": null,
"metadata": "{\"ID\":\"US20160185772A1;0180;1899322\",\"rsmi\":\"O=[CH:13][c:14]1[cH:15][n:16]([CH:17]2[CH2:18][CH2:19][CH2:20][CH2:21][O:22]2)[n:23][c:24]1[I:25].[CH3:1][NH:2][CH2:3][CH2:4][NH:5][C:6](=[O:7])[O:8][C:9]([CH3:10])([CH3:11])[CH3:12]>CC(=O)OB(OC(C)=O)OC(C)=O.CC(Cl)Cl.[Na+]>[CH3:1][N:2]([CH2:3][CH2:4][NH:5][C:6](=[O:7])[O:8][C:9]([CH3:10])([CH3:11])[CH3:12])[CH2:13][c:14]1[cH:15][n:16]([CH:17]2[CH2:18][CH2:19][CH2:20][CH2:21][O:22]2)[n:23][c:24]1[I:25]\"}"
},
"children": [
{
"id": "cmisc00gs033s19ddamt2ky2x",
"routeId": "cmisc00gr033q19ddjnwcom10",
"moleculeId": "zi1ohok9jirb9gvnk3qukbl4",
"parentId": "cmisc00gs033r19ddhaq2tyad",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "zi1ohok9jirb9gvnk3qukbl4",
"inchikey": "GKWGBMHXVRSFRT-UHFFFAOYSA-N",
"smiles": "CNCCNC(=O)OC(C)(C)C"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc00gs033t19ddm3liyc09",
"routeId": "cmisc00gr033q19ddjnwcom10",
"moleculeId": "wj1emk7iikxxcf18etyma8ax",
"parentId": "cmisc00gs033r19ddhaq2tyad",
"reactionStepId": "qcs54473vc02l6yoises7fw3",
"isLeaf": false,
"molecule": {
"id": "wj1emk7iikxxcf18etyma8ax",
"inchikey": "TVGOFLFNBCDVFS-UHFFFAOYSA-N",
"smiles": "O=Cc1cn(C2CCCCO2)nc1I"
},
"reactionStep": {
"id": "qcs54473vc02l6yoises7fw3",
"reactionHash": "933b6abb682a53e2a8684b2386d73bc9add434f306df434d2811677c8aabeac6",
"template": null,
"metadata": "{\"ID\":\"US20160185772A1;0191;1899326\",\"rsmi\":\"[OH:1][CH2:2][c:3]1[cH:4][n:5]([CH:6]2[CH2:7][CH2:8][CH2:9][CH2:10][O:11]2)[n:12][c:13]1[I:14]>CCN(CC)CC.CS(C)=O.ClCCl.O=C(Cl)C(=O)Cl>[O:1]=[CH:2][c:3]1[cH:4][n:5]([CH:6]2[CH2:7][CH2:8][CH2:9][CH2:10][O:11]2)[n:12][c:13]1[I:14]\"}"
},
"children": [
{
"id": "cmisc00gs033u19ddp4klivow",
"routeId": "cmisc00gr033q19ddjnwcom10",
"moleculeId": "ayl8zxe3p42cayechtcot6kr",
"parentId": "cmisc00gs033t19ddm3liyc09",
"reactionStepId": "uszjwlrpy7ahmlgs18ftiqgv",
"isLeaf": false,
"molecule": {
"id": "ayl8zxe3p42cayechtcot6kr",
"inchikey": "YWVKKPWNNWIFGF-UHFFFAOYSA-N",
"smiles": "OCc1cn(C2CCCCO2)nc1I"
},
"reactionStep": {
"id": "uszjwlrpy7ahmlgs18ftiqgv",
"reactionHash": "fcb0304c14496fea397c07c78f399661c477bef9ed5f1e228a26e7339e49a52b",
"template": null,
"metadata": "{\"ID\":\"US20160185772A1;0189;1899325\",\"rsmi\":\"O[C:2](=[O:1])[c:3]1[cH:4][n:5]([CH:6]2[CH2:7][CH2:8][CH2:9][CH2:10][O:11]2)[n:12][c:13]1[I:14]>C1CCOC1>[OH:1][CH2:2][c:3]1[cH:4][n:5]([CH:6]2[CH2:7][CH2:8][CH2:9][CH2:10][O:11]2)[n:12][c:13]1[I:14]\"}"
},
"children": [
{
"id": "cmisc00gs033v19ddbm5jmmif",
"routeId": "cmisc00gr033q19ddjnwcom10",
"moleculeId": "elptawlrhsk7xpbujk1eua4j",
"parentId": "cmisc00gs033u19ddp4klivow",
"reactionStepId": "dw47f4s25qyld3qzn89g56bd",
"isLeaf": false,
"molecule": {
"id": "elptawlrhsk7xpbujk1eua4j",
"inchikey": "BKPIZSKNOJQQDA-UHFFFAOYSA-N",
"smiles": "O=C(O)c1cn(C2CCCCO2)nc1I"
},
"reactionStep": {
"id": "dw47f4s25qyld3qzn89g56bd",
"reactionHash": "2e7888fb2222bd80a6f0b721d252e2dbf6c98eff27e0ac7fa6f3c527a1d574cf",
"template": null,
"metadata": "{\"ID\":\"US20160185772A1;0187;1899324\",\"rsmi\":\"CC[O:3][C:2](=[O:1])[c:4]1[cH:5][n:6]([CH:7]2[CH2:8][CH2:9][CH2:10][CH2:11][O:12]2)[n:13][c:14]1[I:15]>C1CCOC1.CO.O.[Li+].O>[O:1]=[C:2]([OH:3])[c:4]1[cH:5][n:6]([CH:7]2[CH2:8][CH2:9][CH2:10][CH2:11][O:12]2)[n:13][c:14]1[I:15]\"}"
},
"children": [
{
"id": "cmisc00gs033w19ddzv5wn5ak",
"routeId": "cmisc00gr033q19ddjnwcom10",
"moleculeId": "b7yo4aiegvcfi3zg2lcu67yu",
"parentId": "cmisc00gs033v19ddbm5jmmif",
"reactionStepId": "gqy7lqvlhzffwutn3cuxini4",
"isLeaf": false,
"molecule": {
"id": "b7yo4aiegvcfi3zg2lcu67yu",
"inchikey": "VURQQDXNTZYAMN-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1cn(C2CCCCO2)nc1I"
},
"reactionStep": {
"id": "gqy7lqvlhzffwutn3cuxini4",
"reactionHash": "f0037680b67b149188aac3533ed460f828f4ba99d57576359c655a8851f02e4e",
"template": null,
"metadata": "{\"ID\":\"US20160185772A1;0185;1899323\",\"rsmi\":\"[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[cH:7][nH:8][n:15][c:16]1[I:17].[CH:9]1=[CH:10][CH2:11][CH2:12][CH2:13][O:14]1>C1CCOC1.Cc1ccc(S(=O)(=O)O)cc1>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[cH:7][n:8]([CH:9]2[CH2:10][CH2:11][CH2:12][CH2:13][O:14]2)[n:15][c:16]1[I:17]\"}"
},
"children": [
{
"id": "cmisc00gs033x19ddmf9gwryi",
"routeId": "cmisc00gr033q19ddjnwcom10",
"moleculeId": "jwu3425g2mj2nva7lfx9hxmy",
"parentId": "cmisc00gs033w19ddzv5wn5ak",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "jwu3425g2mj2nva7lfx9hxmy",
"inchikey": "BUDQDWGNQVEFAC-UHFFFAOYSA-N",
"smiles": "C1=COCCC1"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc00gs033y19ddsoo6u2j4",
"routeId": "cmisc00gr033q19ddjnwcom10",
"moleculeId": "v7eiyln0nj6baemaa5xnq8cn",
"parentId": "cmisc00gs033w19ddzv5wn5ak",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "v7eiyln0nj6baemaa5xnq8cn",
"inchikey": "GCZGLIKEVZAURZ-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1c[nH]nc1I"
},
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
]
}
]
}
}