Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
C[C@@H]1CNC(=O)c2cc3cc(OCCCN4CCCCC4)ccc3n21
InChiKey
SXIQMAUJDDRCPC-OAHLLOKOSA-N
Route Signature
aa522e30b9b666fdf034bb013f0f72b0dd0bb7e2239c57abb611f410e8386c94
Synthesis route with 5 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisbztac01zuxvddueufzwdz",
"signature": "aa522e30b9b666fdf034bb013f0f72b0dd0bb7e2239c57abb611f410e8386c94",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisbztab01ztxvddmzr8aq5e",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-167/190",
"moleculeId": "jc3v1c980gfa2ezyefszyo2v",
"routeLength": 5,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "jc3v1c980gfa2ezyefszyo2v",
"inchikey": "SXIQMAUJDDRCPC-OAHLLOKOSA-N",
"smiles": "C[C@@H]1CNC(=O)c2cc3cc(OCCCN4CCCCC4)ccc3n21"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbztac01zvxvddho9cnv1g",
"routeId": "cmisbztac01zuxvddueufzwdz",
"moleculeId": "jc3v1c980gfa2ezyefszyo2v",
"parentId": null,
"reactionStepId": "rt4ynp58jjc5fejsa4k3tn6o",
"isLeaf": false,
"molecule": {
"id": "jc3v1c980gfa2ezyefszyo2v",
"inchikey": "SXIQMAUJDDRCPC-OAHLLOKOSA-N",
"smiles": "C[C@@H]1CNC(=O)c2cc3cc(OCCCN4CCCCC4)ccc3n21"
},
"reactionStep": {
"id": "rt4ynp58jjc5fejsa4k3tn6o",
"reactionHash": "b6d1f2fabcb3724630b12c9a36a9672a9291793cf4f7e8990a6d617695eeea4d",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbztac01zwxvddf22rgk9r",
"routeId": "cmisbztac01zuxvddueufzwdz",
"moleculeId": "lr13r2z1ygsvvetvv453t1oe",
"parentId": "cmisbztac01zvxvddho9cnv1g",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "lr13r2z1ygsvvetvv453t1oe",
"inchikey": "NQRYJNQNLNOLGT-UHFFFAOYSA-N",
"smiles": "C1CCNCC1"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbztac01zxxvdd6u8u3yuh",
"routeId": "cmisbztac01zuxvddueufzwdz",
"moleculeId": "zcot2h4fr610ltgkbd0z6k75",
"parentId": "cmisbztac01zvxvddho9cnv1g",
"reactionStepId": "e2va6bdsrlg10uodcozef1b1",
"isLeaf": false,
"molecule": {
"id": "zcot2h4fr610ltgkbd0z6k75",
"inchikey": "SGPJKOPULFPJKY-SNVBAGLBSA-N",
"smiles": "C[C@@H]1CNC(=O)c2cc3cc(OCCCCl)ccc3n21"
},
"reactionStep": {
"id": "e2va6bdsrlg10uodcozef1b1",
"reactionHash": "2a55159035a2b5a74fc735f83c1d89cbdf936b6888434b8395823927f8e9a71f",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbztad01zyxvddwr59mvju",
"routeId": "cmisbztac01zuxvddueufzwdz",
"moleculeId": "ptsu65pmlcc5lw6c11h2ik4i",
"parentId": "cmisbztac01zxxvdd6u8u3yuh",
"reactionStepId": "u7urafctf4k3v5anj1593ad6",
"isLeaf": false,
"molecule": {
"id": "ptsu65pmlcc5lw6c11h2ik4i",
"inchikey": "OJDPSCCYNNCKNX-SSDOTTSWSA-N",
"smiles": "C[C@@H]1CNC(=O)c2cc3cc(O)ccc3n21"
},
"reactionStep": {
"id": "u7urafctf4k3v5anj1593ad6",
"reactionHash": "917e1832b401a4068279367b6b2822495402235b1523158cd6670257508aaadc",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbztad0200xvddy00mpty9",
"routeId": "cmisbztac01zuxvddueufzwdz",
"moleculeId": "fes9uua36cy5givqmuv37fpf",
"parentId": "cmisbztad01zyxvddwr59mvju",
"reactionStepId": "z889em8bcpo6az9f5bz6a0mp",
"isLeaf": false,
"molecule": {
"id": "fes9uua36cy5givqmuv37fpf",
"inchikey": "JDQYFBDUZKQQQD-QGZVFWFLSA-N",
"smiles": "CCOC(=O)c1cc2cc(O[Si](C)(C)C(C)(C)C)ccc2n1[C@H](C)CNC(=O)OC(C)(C)C"
},
"reactionStep": {
"id": "z889em8bcpo6az9f5bz6a0mp",
"reactionHash": "c471a36bd47333376826434243bfdb302978ca03baed60f64d6708cb818302b5",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbztad0201xvddsz4382xf",
"routeId": "cmisbztac01zuxvddueufzwdz",
"moleculeId": "dis2rgm7pe5phjb1g2v01yhn",
"parentId": "cmisbztad0200xvddy00mpty9",
"reactionStepId": "hy1lnjq8p95dw1rk2m7qn9yj",
"isLeaf": false,
"molecule": {
"id": "dis2rgm7pe5phjb1g2v01yhn",
"inchikey": "DYGROMUCWACWBU-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1cc2cc(O[Si](C)(C)C(C)(C)C)ccc2[nH]1"
},
"reactionStep": {
"id": "hy1lnjq8p95dw1rk2m7qn9yj",
"reactionHash": "93d15298ead2b8c387560932c511eaa5a435a79f6411daa362c35def9fd45bdf",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbztad0203xvddx2u09scs",
"routeId": "cmisbztac01zuxvddueufzwdz",
"moleculeId": "h1vo910g8rsbwy8vzys4s9ee",
"parentId": "cmisbztad0201xvddsz4382xf",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "h1vo910g8rsbwy8vzys4s9ee",
"inchikey": "BCNZYOJHNLTNEZ-UHFFFAOYSA-N",
"smiles": "CC(C)(C)[Si](C)(C)Cl"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbztad0204xvddchmndazq",
"routeId": "cmisbztac01zuxvddueufzwdz",
"moleculeId": "lhe45bant1fmcm4lmmxae1lq",
"parentId": "cmisbztad0201xvddsz4382xf",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "lhe45bant1fmcm4lmmxae1lq",
"inchikey": "BIMHWDJKNOMNLD-UHFFFAOYSA-N",
"smiles": "O=C(O)c1cc2cc(O)ccc2[nH]1"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbztad0205xvddhb8c2jjm",
"routeId": "cmisbztac01zuxvddueufzwdz",
"moleculeId": "z91ewzrzj43ktndnebykclh3",
"parentId": "cmisbztad0201xvddsz4382xf",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "z91ewzrzj43ktndnebykclh3",
"inchikey": "RAXXELZNTBOGNW-UHFFFAOYSA-N",
"smiles": "c1c[nH]cn1"
},
"reactionStep": null,
"children": []
}
]
},
{
"id": "cmisbztad0202xvdd0f8l4o46",
"routeId": "cmisbztac01zuxvddueufzwdz",
"moleculeId": "ph177s56s6n9bfeo1lk4ds9g",
"parentId": "cmisbztad0200xvddy00mpty9",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "ph177s56s6n9bfeo1lk4ds9g",
"inchikey": "ZGFOJWQAHCHOLG-LURJTMIESA-N",
"smiles": "C[C@H]1CN(C(=O)OC(C)(C)C)S(=O)(=O)O1"
},
"reactionStep": null,
"children": []
}
]
}
]
},
{
"id": "cmisbztad01zzxvddx8ni7sfy",
"routeId": "cmisbztac01zuxvddueufzwdz",
"moleculeId": "wipmi8v2tqkl5hy3sshe5vyd",
"parentId": "cmisbztac01zxxvdd6u8u3yuh",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "wipmi8v2tqkl5hy3sshe5vyd",
"inchikey": "MFESCIUQSIBMSM-UHFFFAOYSA-N",
"smiles": "ClCCCBr"
},
"reactionStep": null,
"children": []
}
]
}
]
}
}