Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Nc1cc(C(F)(F)F)ncc1I
InChiKey
BOCNOBUKLSOYER-UHFFFAOYSA-N
Route Signature
4576acead43bad0fdfa0ae29c66bfdb8cee5ed30363a28debcffa20a838c68c9
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzzzr019b19ddccyx8j4c",
"signature": "4576acead43bad0fdfa0ae29c66bfdb8cee5ed30363a28debcffa20a838c68c9",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisc0cwe00s7a8dd2jgu3kxc",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-05248",
"moleculeId": "bl5nyonp9awel427ux9dnfpo",
"routeLength": 3,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "bl5nyonp9awel427ux9dnfpo",
"inchikey": "BOCNOBUKLSOYER-UHFFFAOYSA-N",
"smiles": "Nc1cc(C(F)(F)F)ncc1I"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 3
},
"rootNode": {
"id": "cmisbzzzr019c19ddgpcs61o6",
"routeId": "cmisbzzzr019b19ddccyx8j4c",
"moleculeId": "bl5nyonp9awel427ux9dnfpo",
"parentId": null,
"reactionStepId": "sc19aaxeyviuwzfz9r7t4o6a",
"isLeaf": false,
"molecule": {
"id": "bl5nyonp9awel427ux9dnfpo",
"inchikey": "BOCNOBUKLSOYER-UHFFFAOYSA-N",
"smiles": "Nc1cc(C(F)(F)F)ncc1I"
},
"reactionStep": {
"id": "sc19aaxeyviuwzfz9r7t4o6a",
"reactionHash": "7e7adec00ae30e2a383c10ae7e8ee3cdece32840a442193de113ec2f76f3ccb6",
"template": null,
"metadata": "{\"ID\":\"US20150259330A1;0438;1752185\",\"rsmi\":\"Cl[c:2]1[cH:3][c:4]([C:5]([F:6])([F:7])[F:8])[n:9][cH:10][c:11]1[I:12].[NH3:1]>CS(C)=O.O.Cl.[Na+].O>[NH2:1][c:2]1[cH:3][c:4]([C:5]([F:6])([F:7])[F:8])[n:9][cH:10][c:11]1[I:12]\"}"
},
"children": [
{
"id": "cmisbzzzr019d19ddvz10vq3l",
"routeId": "cmisbzzzr019b19ddccyx8j4c",
"moleculeId": "latuuzp19mvpdmhaxlk3sz7u",
"parentId": "cmisbzzzr019c19ddgpcs61o6",
"reactionStepId": "sz2spnun6xgo9j70pamijxef",
"isLeaf": false,
"molecule": {
"id": "latuuzp19mvpdmhaxlk3sz7u",
"inchikey": "OTNLJEHWSRSJGX-UHFFFAOYSA-N",
"smiles": "FC(F)(F)c1cc(Cl)c(I)cn1"
},
"reactionStep": {
"id": "sz2spnun6xgo9j70pamijxef",
"reactionHash": "ea7ad2fda70e3bf172deff16b1d4973d033fa553a21e5ff84314c2a5598aad6f",
"template": null,
"metadata": "{\"ID\":\"US20150259330A1;0437;1752184\",\"rsmi\":\"O=P(Cl)(Cl)[Cl:11].O[c:10]1[c:8]([I:9])[cH:7][n:6][c:5]([C:2]([F:1])([F:3])[F:4])[cH:12]1>>[F:1][C:2]([F:3])([F:4])[c:5]1[n:6][cH:7][c:8]([I:9])[c:10]([Cl:11])[cH:12]1\"}"
},
"children": [
{
"id": "cmisbzzzr019f19ddyix4kyq7",
"routeId": "cmisbzzzr019b19ddccyx8j4c",
"moleculeId": "q8nnro3bc3o13al7hln0cdqd",
"parentId": "cmisbzzzr019d19ddvz10vq3l",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "q8nnro3bc3o13al7hln0cdqd",
"inchikey": "XHXFXVLFKHQFAL-UHFFFAOYSA-N",
"smiles": "O=P(Cl)(Cl)Cl"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzzzs019g19ddr85xibnx",
"routeId": "cmisbzzzr019b19ddccyx8j4c",
"moleculeId": "dq0ipmboiv54jg9di3f6mgk5",
"parentId": "cmisbzzzr019d19ddvz10vq3l",
"reactionStepId": "zkwo382r8pqild2fg1ezeysh",
"isLeaf": false,
"molecule": {
"id": "dq0ipmboiv54jg9di3f6mgk5",
"inchikey": "CGLFJGAJEPFGDZ-UHFFFAOYSA-N",
"smiles": "Oc1cc(C(F)(F)F)ncc1I"
},
"reactionStep": {
"id": "zkwo382r8pqild2fg1ezeysh",
"reactionHash": "40101650403d4ac00d8ff17b9d173e44a5ca72f3425c7c002704fe1fae86b17a",
"template": null,
"metadata": "{\"ID\":\"US20150259330A1;0436;1752183\",\"rsmi\":\"I[I:12].[OH:1][c:2]1[cH:3][c:4]([C:5]([F:6])([F:7])[F:8])[n:9][cH:10][cH:11]1>CO.O=C(O)O.[K+].[K+]>[OH:1][c:2]1[cH:3][c:4]([C:5]([F:6])([F:7])[F:8])[n:9][cH:10][c:11]1[I:12]\"}"
},
"children": [
{
"id": "cmisbzzzs019h19dddyx2vg8h",
"routeId": "cmisbzzzr019b19ddccyx8j4c",
"moleculeId": "jgr163woggqzrdt1u6h8sx60",
"parentId": "cmisbzzzs019g19ddr85xibnx",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "jgr163woggqzrdt1u6h8sx60",
"inchikey": "PNDPGZBMCMUPRI-UHFFFAOYSA-N",
"smiles": "II"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzzzs019i19ddbieel0zb",
"routeId": "cmisbzzzr019b19ddccyx8j4c",
"moleculeId": "id5g7h2e394vjdqlffe60pke",
"parentId": "cmisbzzzs019g19ddr85xibnx",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "id5g7h2e394vjdqlffe60pke",
"inchikey": "LKHCWMQMRXAPHX-UHFFFAOYSA-N",
"smiles": "Oc1ccnc(C(F)(F)F)c1"
},
"reactionStep": null,
"children": []
}
]
}
]
},
{
"id": "cmisbzzzr019e19dd52xdta56",
"routeId": "cmisbzzzr019b19ddccyx8j4c",
"moleculeId": "f8e2zb4tye7yqtxjpdjfu06c",
"parentId": "cmisbzzzr019c19ddgpcs61o6",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "f8e2zb4tye7yqtxjpdjfu06c",
"inchikey": "QGZKDVFQNNGYKY-UHFFFAOYSA-N",
"smiles": "N"
},
"reactionStep": null,
"children": []
}
]
}
}