Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC1(C)CC(Oc2cccc(NC(=O)c3ccc(F)cc3Cl)n2)CCN1Cc1ccccc1
InChiKey
GBUWIWBRTZCTLB-UHFFFAOYSA-N
Route Content Hash
7efd68cfa31708bb3e62bd258c8eb07ef193819c492f1b2eea28a5ca1e16ca17
Route Signature
8d4105f67d49a781e0cc78e3aea9975f9e9efe365612b770e535d92b3a3297a9
Synthesis route with 4 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc003l01ni19ddxlnjs1ll",
"signature": "8d4105f67d49a781e0cc78e3aea9975f9e9efe365612b770e535d92b3a3297a9",
"contentHash": "7efd68cfa31708bb3e62bd258c8eb07ef193819c492f1b2eea28a5ca1e16ca17",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisc003l01nh19ddk5j2s2io",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-04091",
"moleculeId": "o0emszpbjkd127ck1vhywz9h",
"routeLength": 4,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "o0emszpbjkd127ck1vhywz9h",
"inchikey": "GBUWIWBRTZCTLB-UHFFFAOYSA-N",
"smiles": "CC1(C)CC(Oc2cccc(NC(=O)c3ccc(F)cc3Cl)n2)CCN1Cc1ccccc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc003l01nj19ddo1njduh9",
"routeId": "cmisc003l01ni19ddxlnjs1ll",
"moleculeId": "o0emszpbjkd127ck1vhywz9h",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US07608629B2;0580;933957\",\"rsmi\":\"Cl[C:13](=[O:14])[c:15]1[c:16]([Cl:17])[cH:18][c:19]([F:20])[cH:21][cH:22]1.[CH3:1][C:2]1([CH3:3])[CH2:4][CH:5]([O:6][c:7]2[cH:8][cH:9][cH:10][c:11]([NH2:12])[n:23]2)[CH2:24][CH2:25][N:26]1[CH2:27][c:28]1[cH:29][cH:30][cH:31][cH:32][cH:33]1>C1COCCO1>[CH3:1][C:2]1([CH3:3])[CH2:4][CH:5]([O:6][c:7]2[cH:8][cH:9][cH:10][c:11]([NH:12][C:13](=[O:14])[c:15]3[c:16]([Cl:17])[cH:18][c:19]([F:20])[cH:21][cH:22]3)[n:23]2)[CH2:24][CH2:25][N:26]1[CH2:27][c:28]1[cH:29][cH:30][cH:31][cH:32][cH:33]1\"}",
"molecule": {
"id": "o0emszpbjkd127ck1vhywz9h",
"inchikey": "GBUWIWBRTZCTLB-UHFFFAOYSA-N",
"smiles": "CC1(C)CC(Oc2cccc(NC(=O)c3ccc(F)cc3Cl)n2)CCN1Cc1ccccc1"
},
"children": [
{
"id": "cmisc003m01nk19dd1k8swa8v",
"routeId": "cmisc003l01ni19ddxlnjs1ll",
"moleculeId": "uzc0j81piz0jsjcrwngstmvl",
"parentId": "cmisc003l01nj19ddo1njduh9",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US07608629B2;0380;933927\",\"rsmi\":\"Cl[c:11]1[cH:10][cH:9][cH:8][c:7]([O:6][CH:5]2[CH2:4][C:2]([CH3:1])([CH3:3])[N:16]([CH2:17][c:18]3[cH:19][cH:20][cH:21][cH:22][cH:23]3)[CH2:15][CH2:14]2)[n:13]1.c1ccc(C(c2ccccc2)=[NH:12])cc1>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]1([CH3:3])[CH2:4][CH:5]([O:6][c:7]2[cH:8][cH:9][cH:10][c:11]([NH2:12])[n:13]2)[CH2:14][CH2:15][N:16]1[CH2:17][c:18]1[cH:19][cH:20][cH:21][cH:22][cH:23]1\"}",
"molecule": {
"id": "uzc0j81piz0jsjcrwngstmvl",
"inchikey": "CLFGHQRGGFEKPD-UHFFFAOYSA-N",
"smiles": "CC1(C)CC(Oc2cccc(N)n2)CCN1Cc1ccccc1"
},
"children": [
{
"id": "cmisc003m01nm19ddig6sigos",
"routeId": "cmisc003l01ni19ddxlnjs1ll",
"moleculeId": "soh7bsk2u4a1pfutkto1m4dp",
"parentId": "cmisc003m01nk19dd1k8swa8v",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US07608629B2;0356;933920\",\"rsmi\":\"Cl[c:7]1[n:8][c:9]([Cl:10])[cH:11][cH:12][cH:13]1.[CH3:1][C:2]1([CH3:3])[CH2:4][CH:5]([OH:6])[CH2:14][CH2:15][N:16]1[CH2:17][c:18]1[cH:19][cH:20][cH:21][cH:22][cH:23]1>CN(C)C=O.[HH].[Na+]>[CH3:1][C:2]1([CH3:3])[CH2:4][CH:5]([O:6][c:7]2[n:8][c:9]([Cl:10])[cH:11][cH:12][cH:13]2)[CH2:14][CH2:15][N:16]1[CH2:17][c:18]1[cH:19][cH:20][cH:21][cH:22][cH:23]1\"}",
"molecule": {
"id": "soh7bsk2u4a1pfutkto1m4dp",
"inchikey": "DZWKXWZJUXQCDF-UHFFFAOYSA-N",
"smiles": "CC1(C)CC(Oc2cccc(Cl)n2)CCN1Cc1ccccc1"
},
"children": [
{
"id": "cmisc003m01no19dd4kz97v5a",
"routeId": "cmisc003l01ni19ddxlnjs1ll",
"moleculeId": "qj0cdndub54ytd6swdqz7ykt",
"parentId": "cmisc003m01nm19ddig6sigos",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US07608629B2;0266;933898\",\"rsmi\":\"[CH3:1][C:2]1([CH3:3])[CH2:4][C:5](=[O:6])[CH2:7][CH2:8][N:9]1[CH2:10][c:11]1[cH:12][cH:13][cH:14][cH:15][cH:16]1>C1CCOC1.[Al+3].[HH].[HH].[HH].[HH].[Li+]>[CH3:1][C:2]1([CH3:3])[CH2:4][CH:5]([OH:6])[CH2:7][CH2:8][N:9]1[CH2:10][c:11]1[cH:12][cH:13][cH:14][cH:15][cH:16]1\"}",
"molecule": {
"id": "qj0cdndub54ytd6swdqz7ykt",
"inchikey": "PQOBJUIKMNOJMP-UHFFFAOYSA-N",
"smiles": "CC1(C)CC(O)CCN1Cc1ccccc1"
},
"children": [
{
"id": "cmisc003n01nq19ddsz6v5vv7",
"routeId": "cmisc003l01ni19ddxlnjs1ll",
"moleculeId": "z8re029kwxjfjexp5c8kvjbw",
"parentId": "cmisc003m01no19dd4kz97v5a",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "z8re029kwxjfjexp5c8kvjbw",
"inchikey": "QXCCSKIRCJMSMM-UHFFFAOYSA-N",
"smiles": "CC1(C)CC(=O)CCN1Cc1ccccc1"
},
"children": []
}
]
},
{
"id": "cmisc003m01np19dd3mycdxwz",
"routeId": "cmisc003l01ni19ddxlnjs1ll",
"moleculeId": "ae0iym7vgfk2cjhp3cjr5r7p",
"parentId": "cmisc003m01nm19ddig6sigos",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ae0iym7vgfk2cjhp3cjr5r7p",
"inchikey": "FILKGCRCWDMBKA-UHFFFAOYSA-N",
"smiles": "Clc1cccc(Cl)n1"
},
"children": []
}
]
},
{
"id": "cmisc003m01nn19dd7gotll4r",
"routeId": "cmisc003l01ni19ddxlnjs1ll",
"moleculeId": "mqznaep6694wzjxgqr6uzx75",
"parentId": "cmisc003m01nk19dd1k8swa8v",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "mqznaep6694wzjxgqr6uzx75",
"inchikey": "SXZIXHOMFPUIRK-UHFFFAOYSA-N",
"smiles": "N=C(c1ccccc1)c1ccccc1"
},
"children": []
}
]
},
{
"id": "cmisc003m01nl19dds7r2c2w1",
"routeId": "cmisc003l01ni19ddxlnjs1ll",
"moleculeId": "r7xv1tfcy3i89lr5bcaxec40",
"parentId": "cmisc003l01nj19ddo1njduh9",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "r7xv1tfcy3i89lr5bcaxec40",
"inchikey": "POIAZJJVWRVLBO-UHFFFAOYSA-N",
"smiles": "O=C(Cl)c1ccc(F)cc1Cl"
},
"children": []
}
]
}
}