Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)(C)OC(=O)N[C@@H]1c2cccnc2C(=O)CC[C@H]1c1cccc(F)c1F
InChiKey
MGTFJAYMAWIDJN-UGSOOPFHSA-N
Route Content Hash
19917424833be207a1f78a07ef57da9f4ae1e07807800758212f47daaec8f944
Route Signature
d04e13f37e47857b7e474e7bdf4c4ae1294bda73fd086faf7e4e9d27b281a3e3
Synthesis route with 10 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzsxp00fkxvdd58qwr8ln",
"signature": "d04e13f37e47857b7e474e7bdf4c4ae1294bda73fd086faf7e4e9d27b281a3e3",
"contentHash": "19917424833be207a1f78a07ef57da9f4ae1e07807800758212f47daaec8f944",
"length": 10,
"isConvergent": false
},
"target": {
"id": "cmisbzsxp00fjxvddn3sb16js",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-038/190",
"moleculeId": "mkjpo3mpp6fzxmogdfzxpq1q",
"routeLength": 10,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "mkjpo3mpp6fzxmogdfzxpq1q",
"inchikey": "MGTFJAYMAWIDJN-UGSOOPFHSA-N",
"smiles": "CC(C)(C)OC(=O)N[C@@H]1c2cccnc2C(=O)CC[C@H]1c1cccc(F)c1F"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzsxp00flxvddkcusupcx",
"routeId": "cmisbzsxp00fkxvdd58qwr8ln",
"moleculeId": "mkjpo3mpp6fzxmogdfzxpq1q",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "mkjpo3mpp6fzxmogdfzxpq1q",
"inchikey": "MGTFJAYMAWIDJN-UGSOOPFHSA-N",
"smiles": "CC(C)(C)OC(=O)N[C@@H]1c2cccnc2C(=O)CC[C@H]1c1cccc(F)c1F"
},
"children": [
{
"id": "cmisbzsxq00fmxvddtnxqu9q5",
"routeId": "cmisbzsxp00fkxvdd58qwr8ln",
"moleculeId": "xwb7qzg1e2lvkpkfgepumoev",
"parentId": "cmisbzsxp00flxvddkcusupcx",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "xwb7qzg1e2lvkpkfgepumoev",
"inchikey": "YNIAAQHUSABKJA-XCRHUMRWSA-N",
"smiles": "CC(C)(C)OC(=O)N[C@@H]1c2cccnc2[C@H](O)CC[C@H]1c1cccc(F)c1F"
},
"children": [
{
"id": "cmisbzsxq00fnxvddpd7t2lop",
"routeId": "cmisbzsxp00fkxvdd58qwr8ln",
"moleculeId": "yfgkvs5ays5503gez92zudjs",
"parentId": "cmisbzsxq00fmxvddtnxqu9q5",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "yfgkvs5ays5503gez92zudjs",
"inchikey": "XYURTOBVZGTANR-RWUBSVTLSA-N",
"smiles": "CC(C)[Si](O[C@@H]1CC[C@@H](c2cccc(F)c2F)[C@H](NC(=O)OC(C)(C)C)c2cccnc21)(C(C)C)C(C)C"
},
"children": [
{
"id": "cmisbzsxq00foxvdd2ij53o2c",
"routeId": "cmisbzsxp00fkxvdd58qwr8ln",
"moleculeId": "fqrb2g3v55yvlrjtvwohryhl",
"parentId": "cmisbzsxq00fnxvddpd7t2lop",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "fqrb2g3v55yvlrjtvwohryhl",
"inchikey": "DYHSDKLCOJIUFX-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)OC(=O)OC(C)(C)C"
},
"children": []
},
{
"id": "cmisbzsxq00fpxvddq5k1fcj6",
"routeId": "cmisbzsxp00fkxvdd58qwr8ln",
"moleculeId": "tt2t8gzspdkipcdr03ct7g1u",
"parentId": "cmisbzsxq00fnxvddpd7t2lop",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "tt2t8gzspdkipcdr03ct7g1u",
"inchikey": "SNGLNEOTYPIRQO-KWOQKUFVSA-N",
"smiles": "CC(C)[Si](O[C@@H]1CC[C@@H](c2cccc(F)c2F)[C@H](N)c2cccnc21)(C(C)C)C(C)C"
},
"children": [
{
"id": "cmisbzsxq00fqxvddbdgmy77j",
"routeId": "cmisbzsxp00fkxvdd58qwr8ln",
"moleculeId": "okz9sziuyem6qn55ivlx059n",
"parentId": "cmisbzsxq00fpxvddq5k1fcj6",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "okz9sziuyem6qn55ivlx059n",
"inchikey": "BZSPSYVCLODKAE-KWOQKUFVSA-N",
"smiles": "CC(C)[Si](O[C@@H]1CC[C@@H](c2cccc(F)c2F)[C@H](N=[N+]=[N-])c2cccnc21)(C(C)C)C(C)C"
},
"children": [
{
"id": "cmisbzsxq00frxvddjf89z3lo",
"routeId": "cmisbzsxp00fkxvdd58qwr8ln",
"moleculeId": "kjvn0pial22h5wk9j3re8yew",
"parentId": "cmisbzsxq00fqxvddbdgmy77j",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "kjvn0pial22h5wk9j3re8yew",
"inchikey": "NKQVGYIGDJHNMW-CDNPAEQRSA-N",
"smiles": "CC(C)[Si](O[C@@H]1CC[C@@H](c2cccc(F)c2F)[C@@H](Cl)c2cccnc21)(C(C)C)C(C)C"
},
"children": [
{
"id": "cmisbzsxr00ftxvddxuua12i3",
"routeId": "cmisbzsxp00fkxvdd58qwr8ln",
"moleculeId": "kkrpgpgqo3bnixz0abvmifuw",
"parentId": "cmisbzsxq00frxvddjf89z3lo",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "kkrpgpgqo3bnixz0abvmifuw",
"inchikey": "HFAMMJDRXIUNAY-SWHJIRTISA-N",
"smiles": "CC(C)[Si](O[C@@H]1CC[C@@H](c2cccc(F)c2F)[C@H](O)c2cccnc21)(C(C)C)C(C)C"
},
"children": [
{
"id": "cmisbzsxr00fvxvddu3d89ab9",
"routeId": "cmisbzsxp00fkxvdd58qwr8ln",
"moleculeId": "bcud8ubyvvaq8nyjv2va6rly",
"parentId": "cmisbzsxr00ftxvddxuua12i3",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "bcud8ubyvvaq8nyjv2va6rly",
"inchikey": "AIVVBBARCYSYDU-SIKLNZKXSA-N",
"smiles": "CC(C)[Si](O[C@@H]1CC[C@@H](c2cccc(F)c2F)C(=O)c2cccnc21)(C(C)C)C(C)C"
},
"children": [
{
"id": "cmisbzsxr00fwxvdd31gm7vwc",
"routeId": "cmisbzsxp00fkxvdd58qwr8ln",
"moleculeId": "kcztlejmkf8wyx69o4waqcrx",
"parentId": "cmisbzsxr00fvxvddu3d89ab9",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "kcztlejmkf8wyx69o4waqcrx",
"inchikey": "LZTSMPYESKABAS-GOSISDBHSA-N",
"smiles": "CC(C)[Si](O[C@@H]1CCCC(=O)c2cccnc21)(C(C)C)C(C)C"
},
"children": [
{
"id": "cmisbzsxr00fyxvddllt271zq",
"routeId": "cmisbzsxp00fkxvdd58qwr8ln",
"moleculeId": "cn99v6xwrnhiu6jznh9bfk1o",
"parentId": "cmisbzsxr00fwxvdd31gm7vwc",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "cn99v6xwrnhiu6jznh9bfk1o",
"inchikey": "LHJCZOXMCGQVDQ-UHFFFAOYSA-N",
"smiles": "CC(C)[Si](OS(=O)(=O)C(F)(F)F)(C(C)C)C(C)C"
},
"children": []
},
{
"id": "cmisbzsxr00fzxvddll7bth3i",
"routeId": "cmisbzsxp00fkxvdd58qwr8ln",
"moleculeId": "hcztita1pwj4eu9h3e0so511",
"parentId": "cmisbzsxr00fwxvdd31gm7vwc",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "hcztita1pwj4eu9h3e0so511",
"inchikey": "ZZNXHQSAOHUNDA-SECBINFHSA-N",
"smiles": "O=C1CCC[C@@H](O)c2ncccc21"
},
"children": [
{
"id": "cmisbzsxs00g0xvdd5ubwa362",
"routeId": "cmisbzsxp00fkxvdd58qwr8ln",
"moleculeId": "jbjnqrxgce1loj1r45qc2hmq",
"parentId": "cmisbzsxr00fzxvddll7bth3i",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "jbjnqrxgce1loj1r45qc2hmq",
"inchikey": "VVWRJUBEIPHGQF-UHFFFAOYSA-N",
"smiles": "CC(C)OC(=O)N=NC(=O)OC(C)C"
},
"children": []
},
{
"id": "cmisbzsxs00g1xvddymtxtqpr",
"routeId": "cmisbzsxp00fkxvdd58qwr8ln",
"moleculeId": "xly977flafh2lba7k8zp36h0",
"parentId": "cmisbzsxr00fzxvddll7bth3i",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "xly977flafh2lba7k8zp36h0",
"inchikey": "OTLNPYWUJOZPPA-UHFFFAOYSA-N",
"smiles": "O=C(O)c1ccc([N+](=O)[O-])cc1"
},
"children": []
},
{
"id": "cmisbzsxs00g2xvddi9tbuw4j",
"routeId": "cmisbzsxp00fkxvdd58qwr8ln",
"moleculeId": "ui45vh1r2jj1673trd6590j0",
"parentId": "cmisbzsxr00fzxvddll7bth3i",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ui45vh1r2jj1673trd6590j0",
"inchikey": "RIOQSEWOXXDEQQ-UHFFFAOYSA-N",
"smiles": "c1ccc(P(c2ccccc2)c2ccccc2)cc1"
},
"children": []
}
]
}
]
},
{
"id": "cmisbzsxr00fxxvdd0ugexc8g",
"routeId": "cmisbzsxp00fkxvdd58qwr8ln",
"moleculeId": "swm7r0a7t0teauutfsx9h28n",
"parentId": "cmisbzsxr00fvxvddu3d89ab9",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "swm7r0a7t0teauutfsx9h28n",
"inchikey": "RKWWASUTWAFKHA-UHFFFAOYSA-N",
"smiles": "Fc1cccc(Br)c1F"
},
"children": []
}
]
}
]
},
{
"id": "cmisbzsxr00fuxvddg1su3mn9",
"routeId": "cmisbzsxp00fkxvdd58qwr8ln",
"moleculeId": "vox5yuq59rybvkh246qo7jdj",
"parentId": "cmisbzsxq00frxvddjf89z3lo",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "vox5yuq59rybvkh246qo7jdj",
"inchikey": "JRNVZBWKYDBUCA-UHFFFAOYSA-N",
"smiles": "O=C1CCC(=O)N1Cl"
},
"children": []
}
]
},
{
"id": "cmisbzsxr00fsxvdd9fqik290",
"routeId": "cmisbzsxp00fkxvdd58qwr8ln",
"moleculeId": "jzkrejctql8ug4a37xh36bie",
"parentId": "cmisbzsxq00fqxvddbdgmy77j",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "jzkrejctql8ug4a37xh36bie",
"inchikey": "IVRMZWNICZWHMI-UHFFFAOYSA-N",
"smiles": "[N]N=[N-]"
},
"children": []
}
]
}
]
}
]
}
]
}
]
}
}