Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)(C)OC(=O)Cn1nc(I)c2ccc(O)cc21
InChiKey
RNCFCUCDUDDNRB-UHFFFAOYSA-N
Route Signature
096164b80dfce9926b2ba27ca0ec52d0d892bf1c16b849ddc91c6f8deb67eaa3
Synthesis route with 4 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc006401xf19ddh77le59g",
"signature": "096164b80dfce9926b2ba27ca0ec52d0d892bf1c16b849ddc91c6f8deb67eaa3",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisc0d040174a8ddrfg8vfdp",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-02899",
"moleculeId": "q1ncword4m201nmrcexgu2v7",
"routeLength": 4,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "q1ncword4m201nmrcexgu2v7",
"inchikey": "RNCFCUCDUDDNRB-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)Cn1nc(I)c2ccc(O)cc21"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc006501xg19dd423zucb7",
"routeId": "cmisc006401xf19ddh77le59g",
"moleculeId": "q1ncword4m201nmrcexgu2v7",
"parentId": null,
"reactionStepId": "jvz1y0trvn6yn2psmqfp4icw",
"isLeaf": false,
"molecule": {
"id": "q1ncword4m201nmrcexgu2v7",
"inchikey": "RNCFCUCDUDDNRB-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)Cn1nc(I)c2ccc(O)cc21"
},
"reactionStep": {
"id": "jvz1y0trvn6yn2psmqfp4icw",
"reactionHash": "ad6334239980a1cfb9ef35eb2bea10876c2cee117689ab5ea1bf7aee3264441f",
"template": null,
"metadata": "{\"ID\":\"US20150239920A1;0506;1744756\",\"rsmi\":\"CC(C)(C)[Si](C)(C)[O:17][c:16]1[cH:15][cH:14][c:13]2[c:11]([I:12])[n:10][n:9]([CH2:8][C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[c:19]2[cH:18]1>C1CCOC1.CCCC[N+](CCCC)(CCCC)CCCC.F>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[CH2:8][n:9]1[n:10][c:11]([I:12])[c:13]2[cH:14][cH:15][c:16]([OH:17])[cH:18][c:19]12\"}"
},
"children": [
{
"id": "cmisc006501xh19dd9t7mpt65",
"routeId": "cmisc006401xf19ddh77le59g",
"moleculeId": "iqlcam6j17ko01rwz3r7x3e5",
"parentId": "cmisc006501xg19dd423zucb7",
"reactionStepId": "bv68nlt4wisdnlpyjy1xch3i",
"isLeaf": false,
"molecule": {
"id": "iqlcam6j17ko01rwz3r7x3e5",
"inchikey": "IVOCZJIGKXCTKE-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)Cn1nc(I)c2ccc(O[Si](C)(C)C(C)(C)C)cc21"
},
"reactionStep": {
"id": "bv68nlt4wisdnlpyjy1xch3i",
"reactionHash": "f69b2dfd0eae4a8e8c1c5c7cd2c84387855c087c0a3494dd67bacc0ec9cfd1d9",
"template": null,
"metadata": "{\"ID\":\"US20150239920A1;0505;1744755\",\"rsmi\":\"Br[CH2:8][C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7].[nH:9]1[n:10][c:11]([I:12])[c:13]2[cH:14][cH:15][c:16]([O:17][Si:18]([CH3:19])([CH3:20])[C:21]([CH3:22])([CH3:23])[CH3:24])[cH:25][c:26]12>CN(C)C=O.O.O=C(O)O.[K+].[K+]>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[CH2:8][n:9]1[n:10][c:11]([I:12])[c:13]2[cH:14][cH:15][c:16]([O:17][Si:18]([CH3:19])([CH3:20])[C:21]([CH3:22])([CH3:23])[CH3:24])[cH:25][c:26]12\"}"
},
"children": [
{
"id": "cmisc006501xi19dda7jxl5w2",
"routeId": "cmisc006401xf19ddh77le59g",
"moleculeId": "dqst17sbnokhoeaygztn4mle",
"parentId": "cmisc006501xh19dd9t7mpt65",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "dqst17sbnokhoeaygztn4mle",
"inchikey": "BNWCETAHAJSBFG-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)CBr"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc006501xj19ddey1d96ex",
"routeId": "cmisc006401xf19ddh77le59g",
"moleculeId": "m0szxmomj8ffao36s0vtdpiv",
"parentId": "cmisc006501xh19dd9t7mpt65",
"reactionStepId": "fs3i7kq45xgonud2usnrt0tn",
"isLeaf": false,
"molecule": {
"id": "m0szxmomj8ffao36s0vtdpiv",
"inchikey": "CIGRPYMKSPWZFZ-UHFFFAOYSA-N",
"smiles": "CC(C)(C)[Si](C)(C)Oc1ccc2c(I)n[nH]c2c1"
},
"reactionStep": {
"id": "fs3i7kq45xgonud2usnrt0tn",
"reactionHash": "fe4bde63097e46b19b7837ea6415e650ffb09bff603a32bb42255d349209a326",
"template": null,
"metadata": "{\"ID\":\"US20150239920A1;0504;1744754\",\"rsmi\":\"I[I:18].[CH3:1][C:2]([CH3:3])([CH3:4])[Si:5]([CH3:6])([CH3:7])[O:8][c:9]1[cH:10][cH:11][c:12]2[c:13]([cH:14]1)[nH:15][n:16][cH:17]2>C1CCOC1.CC(C)(C)O.O.O=S(O)(O)=S.[K+].[Na+].[Na+]>[CH3:1][C:2]([CH3:3])([CH3:4])[Si:5]([CH3:6])([CH3:7])[O:8][c:9]1[cH:10][cH:11][c:12]2[c:13]([cH:14]1)[nH:15][n:16][c:17]2[I:18]\"}"
},
"children": [
{
"id": "cmisc006501xk19dddf1dpeje",
"routeId": "cmisc006401xf19ddh77le59g",
"moleculeId": "b2i941d3pk1qcdpf04m6w596",
"parentId": "cmisc006501xj19ddey1d96ex",
"reactionStepId": "lwrn0n35n2kbq1lv79ywd0o3",
"isLeaf": false,
"molecule": {
"id": "b2i941d3pk1qcdpf04m6w596",
"inchikey": "GZWZUAIFNBTQFR-UHFFFAOYSA-N",
"smiles": "CC(C)(C)[Si](C)(C)Oc1ccc2cn[nH]c2c1"
},
"reactionStep": {
"id": "lwrn0n35n2kbq1lv79ywd0o3",
"reactionHash": "c8d4a52aa80a14c4a00523ada7d548f9f3ebe9d3709db2f09d8903ec46412e27",
"template": null,
"metadata": "{\"ID\":\"US20150239920A1;0503;1744753\",\"rsmi\":\"Cl[Si:5]([C:2]([CH3:1])([CH3:3])[CH3:4])([CH3:6])[CH3:7].[OH:8][c:9]1[cH:10][cH:11][c:12]2[cH:13][n:14][nH:15][c:16]2[cH:17]1>CN(C)C=O.O.c1c[nH]cn1>[CH3:1][C:2]([CH3:3])([CH3:4])[Si:5]([CH3:6])([CH3:7])[O:8][c:9]1[cH:10][cH:11][c:12]2[cH:13][n:14][nH:15][c:16]2[cH:17]1\"}"
},
"children": [
{
"id": "cmisc006501xm19ddqw7gxcvz",
"routeId": "cmisc006401xf19ddh77le59g",
"moleculeId": "h1vo910g8rsbwy8vzys4s9ee",
"parentId": "cmisc006501xk19dddf1dpeje",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "h1vo910g8rsbwy8vzys4s9ee",
"inchikey": "BCNZYOJHNLTNEZ-UHFFFAOYSA-N",
"smiles": "CC(C)(C)[Si](C)(C)Cl"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc006601xn19ddvnb6rgrk",
"routeId": "cmisc006401xf19ddh77le59g",
"moleculeId": "mbw0oroa9kwbh1ur6r8hgs3h",
"parentId": "cmisc006501xk19dddf1dpeje",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "mbw0oroa9kwbh1ur6r8hgs3h",
"inchikey": "NUYZVDBIVNOTSC-UHFFFAOYSA-N",
"smiles": "Oc1ccc2c[nH]nc2c1"
},
"reactionStep": null,
"children": []
}
]
},
{
"id": "cmisc006501xl19dd25ipja9n",
"routeId": "cmisc006401xf19ddh77le59g",
"moleculeId": "jgr163woggqzrdt1u6h8sx60",
"parentId": "cmisc006501xj19ddey1d96ex",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "jgr163woggqzrdt1u6h8sx60",
"inchikey": "PNDPGZBMCMUPRI-UHFFFAOYSA-N",
"smiles": "II"
},
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
}