Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(=O)Nc1cccc(N2CCN(CCc3nn(C)c(=O)n3CC3CCCCC3)CC2)c1
InChiKey
FJRAORURQAFYNK-UHFFFAOYSA-N
Route Signature
cbe10a3d138f12fbdcc9a6235a1b9c15d87db8aec9a9b7486ef72dbea416e1ed
Synthesis route with 7 steps (convergent)
Route tree structure (JSON format)
{
"route": {
"id": "sa_7e4aac9425a4bf3ef86c5827",
"signature": "cbe10a3d138f12fbdcc9a6235a1b9c15d87db8aec9a9b7486ef72dbea416e1ed",
"contentHash": "b7a969f2ff7cd2bc8a7f71ba61c82e5d780a326ddc424b925ba9ea5d1b5fc3a6",
"length": 7,
"isConvergent": true
},
"target": {
"id": "sa_d3384ca27a3c8fa48dadec95",
"benchmarkSetId": "019173c85ab67300a20aafbd44174d6551ca67a41e948a511372ae5dca775a80",
"targetId": "USPTO-138/190",
"moleculeId": "sa_b05ef85cb9bbcbcbf77313b3",
"smiles": "CC(=O)Nc1cccc(N2CCN(CCc3nn(C)c(=O)n3CC3CCCCC3)CC2)c1",
"routeLength": 7,
"isConvergent": true,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "sa_b05ef85cb9bbcbcbf77313b3",
"inchikey": "FJRAORURQAFYNK-UHFFFAOYSA-N",
"smiles": "CC(=O)Nc1cccc(N2CCN(CCc3nn(C)c(=O)n3CC3CCCCC3)CC2)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "19734",
"routeId": "sa_7e4aac9425a4bf3ef86c5827",
"moleculeId": "sa_b05ef85cb9bbcbcbf77313b3",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_b05ef85cb9bbcbcbf77313b3",
"inchikey": "FJRAORURQAFYNK-UHFFFAOYSA-N",
"smiles": "CC(=O)Nc1cccc(N2CCN(CCc3nn(C)c(=O)n3CC3CCCCC3)CC2)c1"
},
"smiles": "CC(=O)Nc1cccc(N2CCN(CCc3nn(C)c(=O)n3CC3CCCCC3)CC2)c1",
"reactionStepId": "sa_9d769243915c5376cdcc9cfc",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_9d769243915c5376cdcc9cfc",
"reactionHash": "73994446c0ad29253ec86767c32caf3fa93e57221fa7607d16dda7d7c6a61045"
},
"children": [
{
"id": "19735",
"routeId": "sa_7e4aac9425a4bf3ef86c5827",
"moleculeId": "sa_ae1a95710be32b42eeeb1fe2",
"parentId": "19734",
"isLeaf": false,
"molecule": {
"id": "sa_ae1a95710be32b42eeeb1fe2",
"inchikey": "LOXKJHDNJRBOOS-UHFFFAOYSA-N",
"smiles": "Cn1nc(CCN2CCN(c3cccc(N)c3)CC2)n(CC2CCCCC2)c1=O"
},
"smiles": "Cn1nc(CCN2CCN(c3cccc(N)c3)CC2)n(CC2CCCCC2)c1=O",
"reactionStepId": "sa_73be5b32e981a6ffadfa5a12",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_73be5b32e981a6ffadfa5a12",
"reactionHash": "ec194ba29f85fa389531dee210f1e5398480cd118bec875ed8758bbb86da49c9"
},
"children": [
{
"id": "19736",
"routeId": "sa_7e4aac9425a4bf3ef86c5827",
"moleculeId": "sa_fe452fc0c653801c9aaed3e7",
"parentId": "19735",
"isLeaf": false,
"molecule": {
"id": "sa_fe452fc0c653801c9aaed3e7",
"inchikey": "OWXOFHPQLMLVIE-UHFFFAOYSA-N",
"smiles": "Cn1nc(CCN2CCN(c3cccc([N+](=O)[O-])c3)CC2)n(CC2CCCCC2)c1=O"
},
"smiles": "Cn1nc(CCN2CCN(c3cccc([N+](=O)[O-])c3)CC2)n(CC2CCCCC2)c1=O",
"reactionStepId": "sa_3024ad5f24c32227a3ce832d",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_3024ad5f24c32227a3ce832d",
"reactionHash": "4d6868837bd9c544049bda317e7d555849d1ff4b95c6168b388460800e98feba"
},
"children": [
{
"id": "19737",
"routeId": "sa_7e4aac9425a4bf3ef86c5827",
"moleculeId": "sa_82fdccf7d1cc329c9db73f21",
"parentId": "19736",
"isLeaf": true,
"molecule": {
"id": "sa_82fdccf7d1cc329c9db73f21",
"inchikey": "INQOMBQAUSQDDS-UHFFFAOYSA-N",
"smiles": "CI"
},
"smiles": "CI",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "19738",
"routeId": "sa_7e4aac9425a4bf3ef86c5827",
"moleculeId": "sa_24340d3ac95db65e74bc9ba7",
"parentId": "19736",
"isLeaf": false,
"molecule": {
"id": "sa_24340d3ac95db65e74bc9ba7",
"inchikey": "MYMSARGMVCVHIC-UHFFFAOYSA-N",
"smiles": "O=c1[nH]nc(CCN2CCN(c3cccc([N+](=O)[O-])c3)CC2)n1CC1CCCCC1"
},
"smiles": "O=c1[nH]nc(CCN2CCN(c3cccc([N+](=O)[O-])c3)CC2)n1CC1CCCCC1",
"reactionStepId": "sa_617ade1d603aec458efd9c3c",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_617ade1d603aec458efd9c3c",
"reactionHash": "9f912711a87d6c9f3f1baa8129d08a62caca6cc9833f2e1f28e9e2d1eb948548"
},
"children": [
{
"id": "19739",
"routeId": "sa_7e4aac9425a4bf3ef86c5827",
"moleculeId": "sa_498ce2e2f2686be4a1829b32",
"parentId": "19738",
"isLeaf": false,
"molecule": {
"id": "sa_498ce2e2f2686be4a1829b32",
"inchikey": "QVYHBOQVXGUELX-UHFFFAOYSA-N",
"smiles": "O=C(CCN1CCN(c2cccc([N+](=O)[O-])c2)CC1)NNC(=O)NCC1CCCCC1"
},
"smiles": "O=C(CCN1CCN(c2cccc([N+](=O)[O-])c2)CC1)NNC(=O)NCC1CCCCC1",
"reactionStepId": "sa_a7ea4b903490a16f4b94255f",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_a7ea4b903490a16f4b94255f",
"reactionHash": "69a7a2be7840234e5c123a41e6e845e68d34918119af0ce4da1a59c560ed1694"
},
"children": [
{
"id": "19740",
"routeId": "sa_7e4aac9425a4bf3ef86c5827",
"moleculeId": "sa_c1c90c680ca38c54b9ae2f0a",
"parentId": "19739",
"isLeaf": true,
"molecule": {
"id": "sa_c1c90c680ca38c54b9ae2f0a",
"inchikey": "DUDXQIXWPJMPRQ-UHFFFAOYSA-N",
"smiles": "O=C=NCC1CCCCC1"
},
"smiles": "O=C=NCC1CCCCC1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "19741",
"routeId": "sa_7e4aac9425a4bf3ef86c5827",
"moleculeId": "sa_8d73724ff6a73a84c31b0a67",
"parentId": "19739",
"isLeaf": false,
"molecule": {
"id": "sa_8d73724ff6a73a84c31b0a67",
"inchikey": "WIVWDZOBBFHYSR-UHFFFAOYSA-N",
"smiles": "NNC(=O)CCN1CCN(c2cccc([N+](=O)[O-])c2)CC1"
},
"smiles": "NNC(=O)CCN1CCN(c2cccc([N+](=O)[O-])c2)CC1",
"reactionStepId": "sa_d60dc419ef134bbe0ee5d4da",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_d60dc419ef134bbe0ee5d4da",
"reactionHash": "1de79b249bf1281707021c4d38283c81ca4612cce0a6e8972680c971d12c46cb"
},
"children": [
{
"id": "19742",
"routeId": "sa_7e4aac9425a4bf3ef86c5827",
"moleculeId": "sa_db18ecf1f09692faf4a1fa64",
"parentId": "19741",
"isLeaf": false,
"molecule": {
"id": "sa_db18ecf1f09692faf4a1fa64",
"inchikey": "DEWGJLFXBUPLEJ-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CCN1CCN(c2cccc([N+](=O)[O-])c2)CC1"
},
"smiles": "CCOC(=O)CCN1CCN(c2cccc([N+](=O)[O-])c2)CC1",
"reactionStepId": "sa_b71969c77a1e9e7cc7aecf65",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_b71969c77a1e9e7cc7aecf65",
"reactionHash": "0914a153d3f94ca6b17b988e950796e50ed8476c39e101a9cf79e1166c85f362"
},
"children": [
{
"id": "19743",
"routeId": "sa_7e4aac9425a4bf3ef86c5827",
"moleculeId": "sa_da00719dfec119cdda649b7c",
"parentId": "19742",
"isLeaf": true,
"molecule": {
"id": "sa_da00719dfec119cdda649b7c",
"inchikey": "FQTIYMRSUOADDK-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CCBr"
},
"smiles": "CCOC(=O)CCBr",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "19744",
"routeId": "sa_7e4aac9425a4bf3ef86c5827",
"moleculeId": "sa_f91da9cf75063d79e4aee533",
"parentId": "19742",
"isLeaf": true,
"molecule": {
"id": "sa_f91da9cf75063d79e4aee533",
"inchikey": "LHHZRIYUOZPKSG-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1cccc(N2CCNCC2)c1"
},
"smiles": "O=[N+]([O-])c1cccc(N2CCNCC2)c1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "19745",
"routeId": "sa_7e4aac9425a4bf3ef86c5827",
"moleculeId": "sa_681b90bfe3789a310096845b",
"parentId": "19741",
"isLeaf": true,
"molecule": {
"id": "sa_681b90bfe3789a310096845b",
"inchikey": "OAKJQQAXSVQMHS-UHFFFAOYSA-N",
"smiles": "NN"
},
"smiles": "NN",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
]
}
]
},
{
"id": "19746",
"routeId": "sa_7e4aac9425a4bf3ef86c5827",
"moleculeId": "sa_a7893fcf81826693d9b4bed4",
"parentId": "19734",
"isLeaf": false,
"molecule": {
"id": "sa_a7893fcf81826693d9b4bed4",
"inchikey": "WFDIJRYMOXRFFG-UHFFFAOYSA-N",
"smiles": "CC(=O)OC(C)=O"
},
"smiles": "CC(=O)OC(C)=O",
"reactionStepId": "sa_78e09fc76b7094a01cb237e9",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_78e09fc76b7094a01cb237e9",
"reactionHash": "953ec97e47c3aef8c1394ce00bc21ffdb57c1f3ab6a19381ab01e40eafe751a6"
},
"children": [
{
"id": "19747",
"routeId": "sa_7e4aac9425a4bf3ef86c5827",
"moleculeId": "sa_88fde26d3849574155770f90",
"parentId": "19746",
"isLeaf": true,
"molecule": {
"id": "sa_88fde26d3849574155770f90",
"inchikey": "UERPUZBSSSAZJE-UHFFFAOYSA-N",
"smiles": "O=C1OC(=O)c2c(Cl)cccc21"
},
"smiles": "O=C1OC(=O)c2c(Cl)cccc21",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}