Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1ccc(Cn2cnc(-c3cccnc3)c2)c(F)c1-c1cccc(Cl)c1
InChiKey
SCXAKBMVCZMFJE-UHFFFAOYSA-N
Route Content Hash
905644ec8e6642eb86de7e2814ee621ce268149b6bea5515f7fac2b25678e43a
Route Signature
085c908e0058b10e7feafbae49c0cf2611b071db0fbdbaf65afde112cf010f78
Synthesis route with 5 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0ajq02fc7qddyxe4ynu4",
"signature": "085c908e0058b10e7feafbae49c0cf2611b071db0fbdbaf65afde112cf010f78",
"contentHash": "905644ec8e6642eb86de7e2814ee621ce268149b6bea5515f7fac2b25678e43a",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisc0ajq02fb7qddq0d9rpmj",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-00852",
"moleculeId": "c6joxd8obqkdlb80s4cnmoul",
"routeLength": 5,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "c6joxd8obqkdlb80s4cnmoul",
"inchikey": "SCXAKBMVCZMFJE-UHFFFAOYSA-N",
"smiles": "COc1ccc(Cn2cnc(-c3cccnc3)c2)c(F)c1-c1cccc(Cl)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0ajr02fd7qdd3hx3fvsr",
"routeId": "cmisc0ajq02fc7qddyxe4ynu4",
"moleculeId": "c6joxd8obqkdlb80s4cnmoul",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120183522A1;0202;1241703\",\"rsmi\":\"Br[CH2:7][c:6]1[cH:5][cH:4][c:3]([O:2][CH3:1])[c:21](-[c:22]2[cH:23][c:24]([Cl:25])[cH:26][cH:27][cH:28]2)[c:19]1[F:20].[nH:8]1[cH:9][n:10][c:11](-[c:12]2[cH:13][cH:14][cH:15][n:16][cH:17]2)[cH:18]1>C1CCOC1.[HH].[Na+]>[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([CH2:7][n:8]2[cH:9][n:10][c:11](-[c:12]3[cH:13][cH:14][cH:15][n:16][cH:17]3)[cH:18]2)[c:19]([F:20])[c:21]1-[c:22]1[cH:23][c:24]([Cl:25])[cH:26][cH:27][cH:28]1\"}",
"molecule": {
"id": "c6joxd8obqkdlb80s4cnmoul",
"inchikey": "SCXAKBMVCZMFJE-UHFFFAOYSA-N",
"smiles": "COc1ccc(Cn2cnc(-c3cccnc3)c2)c(F)c1-c1cccc(Cl)c1"
},
"children": [
{
"id": "cmisc0ajr02fe7qdd6a27boau",
"routeId": "cmisc0ajq02fc7qddyxe4ynu4",
"moleculeId": "hz0nlim6xlzpx7ajtpog1464",
"parentId": "cmisc0ajr02fd7qdd3hx3fvsr",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120183522A1;0137;1241681\",\"rsmi\":\"O=C1CCC(=O)N1[Br:8].O[CH2:7][c:6]1[cH:5][cH:4][c:3]([O:2][CH3:1])[c:11](-[c:12]2[cH:13][c:14]([Cl:15])[cH:16][cH:17][cH:18]2)[c:9]1[F:10]>ClCCl.c1ccc(P(c2ccccc2)c2ccccc2)cc1>[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([CH2:7][Br:8])[c:9]([F:10])[c:11]1-[c:12]1[cH:13][c:14]([Cl:15])[cH:16][cH:17][cH:18]1\"}",
"molecule": {
"id": "hz0nlim6xlzpx7ajtpog1464",
"inchikey": "BRLCEJXTZZJVBQ-UHFFFAOYSA-N",
"smiles": "COc1ccc(CBr)c(F)c1-c1cccc(Cl)c1"
},
"children": [
{
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"routeId": "cmisc0ajq02fc7qddyxe4ynu4",
"moleculeId": "l6t5fkckwkw20636sipbulv3",
"parentId": "cmisc0ajr02fe7qdd6a27boau",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120183522A1;0136;1241680\",\"rsmi\":\"Br[c:11]1[c:3]([O:2][CH3:1])[cH:4][cH:5][c:6]([CH2:7][OH:8])[c:9]1[F:10].OB(O)[c:12]1[cH:13][c:14]([Cl:15])[cH:16][cH:17][cH:18]1>CCO.Cc1ccccc1.O=C(O)O.[Na+].[Na+].c1ccc([PH](c2ccccc2)(c2ccccc2)[Pd]([PH](c2ccccc2)(c2ccccc2)c2ccccc2)([PH](c2ccccc2)(c2ccccc2)c2ccccc2)[PH](c2ccccc2)(c2ccccc2)c2ccccc2)cc1>[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([CH2:7][OH:8])[c:9]([F:10])[c:11]1-[c:12]1[cH:13][c:14]([Cl:15])[cH:16][cH:17][cH:18]1\"}",
"molecule": {
"id": "l6t5fkckwkw20636sipbulv3",
"inchikey": "YYAUYQQLYINRKN-UHFFFAOYSA-N",
"smiles": "COc1ccc(CO)c(F)c1-c1cccc(Cl)c1"
},
"children": [
{
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"routeId": "cmisc0ajq02fc7qddyxe4ynu4",
"moleculeId": "mcludz7786q2ngmipoddr7bc",
"parentId": "cmisc0ajr02fg7qddewz90z1t",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120183522A1;0135;1241679\",\"rsmi\":\"[CH3:1][O:2][c:3]1[c:4]([Br:5])[c:6]([F:7])[c:8]([CH:9]=[O:10])[cH:11][cH:12]1>CO.ClCCl.B.[Na+]>[CH3:1][O:2][c:3]1[c:4]([Br:5])[c:6]([F:7])[c:8]([CH2:9][OH:10])[cH:11][cH:12]1\"}",
"molecule": {
"id": "mcludz7786q2ngmipoddr7bc",
"inchikey": "AUNZTAUMKZQSGR-UHFFFAOYSA-N",
"smiles": "COc1ccc(CO)c(F)c1Br"
},
"children": [
{
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"moleculeId": "nusehwkescr7wyfm0hyxku6v",
"parentId": "cmisc0ajr02fi7qdduy4inlhz",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120183522A1;0134;1241678\",\"rsmi\":\"C[O:10][CH:9](Cl)Cl.[CH3:1][O:2][c:3]1[c:4]([Br:5])[c:6]([F:7])[cH:8][cH:11][cH:12]1>ClCCl.Cl[Ti](Cl)(Cl)Cl>[CH3:1][O:2][c:3]1[c:4]([Br:5])[c:6]([F:7])[c:8]([CH:9]=[O:10])[cH:11][cH:12]1\"}",
"molecule": {
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"inchikey": "JZZFGKYKWIWFGN-UHFFFAOYSA-N",
"smiles": "COc1ccc(C=O)c(F)c1Br"
},
"children": [
{
"id": "cmisc0ajs02fl7qddjti6jar0",
"routeId": "cmisc0ajq02fc7qddyxe4ynu4",
"moleculeId": "rtrrw2kr3jaz6g0vdhl4fjvh",
"parentId": "cmisc0ajr02fk7qddj0270vn9",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "rtrrw2kr3jaz6g0vdhl4fjvh",
"inchikey": "GRTGGSXWHGKRSB-UHFFFAOYSA-N",
"smiles": "COC(Cl)Cl"
},
"children": []
},
{
"id": "cmisc0ajs02fm7qdd4bcg0xtf",
"routeId": "cmisc0ajq02fc7qddyxe4ynu4",
"moleculeId": "x5te6kojkp0zskpfmc1rrasj",
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"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "x5te6kojkp0zskpfmc1rrasj",
"inchikey": "RNUBPKHSQXYYCV-UHFFFAOYSA-N",
"smiles": "COc1cccc(F)c1Br"
},
"children": []
}
]
}
]
},
{
"id": "cmisc0ajr02fj7qdd9si4cwgx",
"routeId": "cmisc0ajq02fc7qddyxe4ynu4",
"moleculeId": "pgk08ohuy4gov76tgc23tt3k",
"parentId": "cmisc0ajr02fg7qddewz90z1t",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "pgk08ohuy4gov76tgc23tt3k",
"inchikey": "SDEAGACSNFSZCU-UHFFFAOYSA-N",
"smiles": "OB(O)c1cccc(Cl)c1"
},
"children": []
}
]
},
{
"id": "cmisc0ajr02fh7qddofkbjffc",
"routeId": "cmisc0ajq02fc7qddyxe4ynu4",
"moleculeId": "lk19umm8fdaaxtl1jqdxm7dp",
"parentId": "cmisc0ajr02fe7qdd6a27boau",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "lk19umm8fdaaxtl1jqdxm7dp",
"inchikey": "PCLIMKBDDGJMGD-UHFFFAOYSA-N",
"smiles": "O=C1CCC(=O)N1Br"
},
"children": []
}
]
},
{
"id": "cmisc0ajr02ff7qddx05y80pj",
"routeId": "cmisc0ajq02fc7qddyxe4ynu4",
"moleculeId": "j7qu093o1g2kuh83ospsdxb0",
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"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "YFOKBFRTGLSZLU-UHFFFAOYSA-N",
"smiles": "c1cncc(-c2cnc[nH]2)c1"
},
"children": []
}
]
}
}