Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CN(C)C1(C)CCC(Oc2ncnc3sc4c(c23)[C@@H](CC(N)=O)CC4)CC1
InChiKey
MBZBUZCQJZSBAO-CIQOGTPDSA-N
Route Signature
4c786301cd609efe17239460eeee07db6238f12f734db3cd320df9b8c1dfef3c
Synthesis route with 8 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_cf7ef9c3fd63f1cbf95c2997",
"signature": "4c786301cd609efe17239460eeee07db6238f12f734db3cd320df9b8c1dfef3c",
"contentHash": "85e64b97e260e1a3da29e2378283034d68819c856c6c1172442f27492c135f6b",
"length": 8,
"isConvergent": false
},
"target": {
"id": "sa_2b2367c387f6bbf4010fff11",
"benchmarkSetId": "a82783729b577c36f2e09a2b6fdd55ae9542aed5546571d67ef9cb74dc21f70a",
"targetId": "n1-00060",
"moleculeId": "sa_d2968f69a437e856f6cc1e89",
"smiles": "CN(C)C1(C)CCC(Oc2ncnc3sc4c(c23)[C@@H](CC(N)=O)CC4)CC1",
"routeLength": 8,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_d2968f69a437e856f6cc1e89",
"inchikey": "MBZBUZCQJZSBAO-CIQOGTPDSA-N",
"smiles": "CN(C)C1(C)CCC(Oc2ncnc3sc4c(c23)[C@@H](CC(N)=O)CC4)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "17005",
"routeId": "sa_cf7ef9c3fd63f1cbf95c2997",
"moleculeId": "sa_d2968f69a437e856f6cc1e89",
"parentId": null,
"isLeaf": false,
"molecule": {
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"inchikey": "MBZBUZCQJZSBAO-CIQOGTPDSA-N",
"smiles": "CN(C)C1(C)CCC(Oc2ncnc3sc4c(c23)[C@@H](CC(N)=O)CC4)CC1"
},
"smiles": "CN(C)C1(C)CCC(Oc2ncnc3sc4c(c23)[C@@H](CC(N)=O)CC4)CC1",
"reactionStepId": "sa_66b45f6b173d97dfe71e7f0b",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20130231328A1;1349;1417561\",\"rsmi\":\"O=[CH2:1].O[CH3:3].[NH2:2][C:4]1([CH3:5])[CH2:6][CH2:7][CH:8]([O:9][c:10]2[n:11][cH:12][n:13][c:14]3[c:15]2[c:16]2[c:17]([s:25]3)[CH2:18][CH2:19][C@@H:20]2[CH2:21][C:22]([NH2:23])=[O:24])[CH2:26][CH2:27]1>BC#N.[Na+]>[CH3:1][N:2]([CH3:3])[C:4]1([CH3:5])[CH2:6][CH2:7][CH:8]([O:9][c:10]2[n:11][cH:12][n:13][c:14]3[c:15]2[c:16]2[c:17]([s:25]3)[CH2:18][CH2:19][C@@H:20]2[CH2:21][C:22]([NH2:23])=[O:24])[CH2:26][CH2:27]1\"},\"mapped_reaction_smiles\":\"O=[CH2:1].O[CH3:3].[NH2:2][C:4]1([CH3:5])[CH2:6][CH2:7][CH:8]([O:9][c:10]2[n:11][cH:12][n:13][c:14]3[c:15]2[c:16]2[c:17]([s:25]3)[CH2:18][CH2:19][C@@H:20]2[CH2:21][C:22]([NH2:23])=[O:24])[CH2:26][CH2:27]1>BC#N.[Na+]>[CH3:1][N:2]([CH3:3])[C:4]1([CH3:5])[CH2:6][CH2:7][CH:8]([O:9][c:10]2[n:11][cH:12][n:13][c:14]3[c:15]2[c:16]2[c:17]([s:25]3)[CH2:18][CH2:19][C@@H:20]2[CH2:21][C:22]([NH2:23])=[O:24])[CH2:26][CH2:27]1\"}",
"reactionStep": {
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"reactionHash": "a46bfa24227545a086e25f8e699b39f2c8421e315e7677475f8081798deeb2ed"
},
"children": [
{
"id": "17006",
"routeId": "sa_cf7ef9c3fd63f1cbf95c2997",
"moleculeId": "sa_061a3efbe4d30c2cc87d48e7",
"parentId": "17005",
"isLeaf": true,
"molecule": {
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"inchikey": "OKKJLVBELUTLKV-UHFFFAOYSA-N",
"smiles": "CO"
},
"smiles": "CO",
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},
{
"id": "17007",
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"moleculeId": "sa_ee50095c8434d658e7f0c871",
"parentId": "17005",
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"molecule": {
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"inchikey": "SBSWVGPFUSGJNZ-IOBOVELCSA-N",
"smiles": "CC1(N)CCC(Oc2ncnc3sc4c(c23)[C@@H](CC(N)=O)CC4)CC1"
},
"smiles": "CC1(N)CCC(Oc2ncnc3sc4c(c23)[C@@H](CC(N)=O)CC4)CC1",
"reactionStepId": "sa_15051535e070cbff1e2862dc",
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"reactionHash": "0c1e1055934c5baf36c6c4b45522472db388c64c7d8db5c7771d1b43e3ed98ef"
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"moleculeId": "sa_25aa363514d7515c477714c9",
"parentId": "17007",
"isLeaf": false,
"molecule": {
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"inchikey": "GVWJCEOTKHPCKK-CAOLDBJHSA-N",
"smiles": "CC1(NC(=O)OC(C)(C)C)CCC(Oc2ncnc3sc4c(c23)[C@@H](CC(N)=O)CC4)CC1"
},
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"reactionStepId": "sa_eb6575a82a3189fb1c57dc3f",
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"children": [
{
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"moleculeId": "sa_dfad7db81946bda7dd5531dc",
"parentId": "17008",
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"inchikey": "KBLREWYYUYGTLL-TYISYKOQSA-N",
"smiles": "CC1(NC(=O)OC(C)(C)C)CCC(Oc2ncnc3sc4c(c23)[C@@H](CC#N)CC4)CC1"
},
"smiles": "CC1(NC(=O)OC(C)(C)C)CCC(Oc2ncnc3sc4c(c23)[C@@H](CC#N)CC4)CC1",
"reactionStepId": "sa_ea9b5f898ac8eb8bdd37cf73",
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"smiles": "C#N"
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{
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