Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1cccc(C)c1CCCn1c(CN2CCCCC2)nc2ccccc21
InChiKey
JHRZOLLCUXJCCB-UHFFFAOYSA-N
Route Signature
120c82158fec94dcfb6627749ac3f996b45bf53c19d71ae838e2be37eee1e205
Synthesis route with 4 steps (convergent)
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzwxb00xzzfddlahbwj52",
"signature": "120c82158fec94dcfb6627749ac3f996b45bf53c19d71ae838e2be37eee1e205",
"length": 4,
"isConvergent": true
},
"target": {
"id": "cmisbzwxb00xyzfdd8o4onxm1",
"benchmarkSetId": "cmisbzwn80000zfdd10l1xe0k",
"targetId": "n5-01959",
"moleculeId": "h7ss2s5xlzbjpg970ajggul3",
"routeLength": 4,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "h7ss2s5xlzbjpg970ajggul3",
"inchikey": "JHRZOLLCUXJCCB-UHFFFAOYSA-N",
"smiles": "Cc1cccc(C)c1CCCn1c(CN2CCCCC2)nc2ccccc21"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzwxd00y0zfddnzevwehc",
"routeId": "cmisbzwxb00xzzfddlahbwj52",
"moleculeId": "h7ss2s5xlzbjpg970ajggul3",
"parentId": null,
"reactionStepId": "qc3g4hnwwonp8e58l6xfberk",
"isLeaf": false,
"molecule": {
"id": "h7ss2s5xlzbjpg970ajggul3",
"inchikey": "JHRZOLLCUXJCCB-UHFFFAOYSA-N",
"smiles": "Cc1cccc(C)c1CCCn1c(CN2CCCCC2)nc2ccccc21"
},
"reactionStep": {
"id": "qc3g4hnwwonp8e58l6xfberk",
"reactionHash": "d5afbfadc4f772bea253ecc52b28a0765063ce96b5ec95778a475cf0bbe6a7cc",
"template": null,
"metadata": "{\"ID\":\"US20130172342A1;0111;1388524\",\"rsmi\":\"Br[CH2:11][CH2:10][CH2:9][c:8]1[c:2]([CH3:1])[cH:3][cH:4][cH:5][c:6]1[CH3:7].[nH:12]1[c:13]([CH2:14][N:15]2[CH2:16][CH2:17][CH2:18][CH2:19][CH2:20]2)[n:21][c:22]2[c:23]1[cH:24][cH:25][cH:26][cH:27]2>CN(C)C=O.O=C(O)O.[K+].[K+]>[CH3:1][c:2]1[cH:3][cH:4][cH:5][c:6]([CH3:7])[c:8]1[CH2:9][CH2:10][CH2:11][n:12]1[c:13]([CH2:14][N:15]2[CH2:16][CH2:17][CH2:18][CH2:19][CH2:20]2)[n:21][c:22]2[c:23]1[cH:24][cH:25][cH:26][cH:27]2\"}"
},
"children": [
{
"id": "cmisbzwxd00y1zfdd2ftnuwu4",
"routeId": "cmisbzwxb00xzzfddlahbwj52",
"moleculeId": "ofx9o1gqrginjemb9nri7ck1",
"parentId": "cmisbzwxd00y0zfddnzevwehc",
"reactionStepId": "tykqovbrzeucdh9wn0xs31ru",
"isLeaf": false,
"molecule": {
"id": "ofx9o1gqrginjemb9nri7ck1",
"inchikey": "RIHCFYVNOAZOIP-UHFFFAOYSA-N",
"smiles": "Cc1cccc(C)c1CCCBr"
},
"reactionStep": {
"id": "tykqovbrzeucdh9wn0xs31ru",
"reactionHash": "d00d84c885d3379ac6dd9ad7061085434c01f2bffb007ff2455e9638d8a2819e",
"template": null,
"metadata": "{\"ID\":\"US20130172342A1;0110;1388523\",\"rsmi\":\"BrC(Br)(Br)[Br:12].O[CH2:11][CH2:10][CH2:9][c:8]1[c:2]([CH3:1])[cH:3][cH:4][cH:5][c:6]1[CH3:7]>ClCCl.c1ccc(P(c2ccccc2)c2ccccc2)cc1>[CH3:1][c:2]1[cH:3][cH:4][cH:5][c:6]([CH3:7])[c:8]1[CH2:9][CH2:10][CH2:11][Br:12]\"}"
},
"children": [
{
"id": "cmisbzwxd00y3zfdd7fft3ymn",
"routeId": "cmisbzwxb00xzzfddlahbwj52",
"moleculeId": "gqpjuc094lyi4ogtblhkjyxy",
"parentId": "cmisbzwxd00y1zfdd2ftnuwu4",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "gqpjuc094lyi4ogtblhkjyxy",
"inchikey": "HJUGFYREWKUQJT-UHFFFAOYSA-N",
"smiles": "BrC(Br)(Br)Br"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzwxd00y4zfdd728ck4qx",
"routeId": "cmisbzwxb00xzzfddlahbwj52",
"moleculeId": "ltyh95g2unkja5hd9f5lukrr",
"parentId": "cmisbzwxd00y1zfdd2ftnuwu4",
"reactionStepId": "pglwe27nhxar93ytk3lxejk5",
"isLeaf": false,
"molecule": {
"id": "ltyh95g2unkja5hd9f5lukrr",
"inchikey": "SNJVDOODHQKLGZ-UHFFFAOYSA-N",
"smiles": "Cc1cccc(C)c1CCCO"
},
"reactionStep": {
"id": "pglwe27nhxar93ytk3lxejk5",
"reactionHash": "bc0b2c17375a6774d78358721ace358bb31e649d2253357e9f37933a5ed103a6",
"template": null,
"metadata": "{\"ID\":\"US20130172342A1;0109;1388522\",\"rsmi\":\"[CH3:1][c:2]1[cH:3][cH:4][cH:5][c:6]([CH3:7])[c:8]1[C:9]#[C:10][CH2:11][OH:12]>CCO.O=[Pt]=O>[CH3:1][c:2]1[cH:3][cH:4][cH:5][c:6]([CH3:7])[c:8]1[CH2:9][CH2:10][CH2:11][OH:12]\"}"
},
"children": [
{
"id": "cmisbzwxe00y7zfdd0hvnq55t",
"routeId": "cmisbzwxb00xzzfddlahbwj52",
"moleculeId": "z68oefh3547ss9qcmuka1p72",
"parentId": "cmisbzwxd00y4zfdd728ck4qx",
"reactionStepId": "j6dyrhkl77t2edo295zntmd1",
"isLeaf": false,
"molecule": {
"id": "z68oefh3547ss9qcmuka1p72",
"inchikey": "JKIADTOLOHDNDY-UHFFFAOYSA-N",
"smiles": "Cc1cccc(C)c1C#CCO"
},
"reactionStep": {
"id": "j6dyrhkl77t2edo295zntmd1",
"reactionHash": "068cecdd37e537bdde95db6c48e78d412abd951bd4ac096acda387f46e6b9f1c",
"template": null,
"metadata": "{\"ID\":\"US20130172342A1;0108;1388521\",\"rsmi\":\"I[c:8]1[c:2]([CH3:1])[cH:3][cH:4][cH:5][c:6]1[CH3:7].[CH:9]#[C:10][CH2:11][OH:12]>C1CCOC1.CC(C)NC(C)C.[Cu]I.c1ccc([PH](c2ccccc2)(c2ccccc2)[Pd]([PH](c2ccccc2)(c2ccccc2)c2ccccc2)([PH](c2ccccc2)(c2ccccc2)c2ccccc2)[PH](c2ccccc2)(c2ccccc2)c2ccccc2)cc1>[CH3:1][c:2]1[cH:3][cH:4][cH:5][c:6]([CH3:7])[c:8]1[C:9]#[C:10][CH2:11][OH:12]\"}"
},
"children": [
{
"id": "cmisbzwxe00y8zfddondmhd8u",
"routeId": "cmisbzwxb00xzzfddlahbwj52",
"moleculeId": "wd8ztnjsrnht081f9qbsszn9",
"parentId": "cmisbzwxe00y7zfdd0hvnq55t",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "wd8ztnjsrnht081f9qbsszn9",
"inchikey": "TVDSBUOJIPERQY-UHFFFAOYSA-N",
"smiles": "C#CCO"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzwxe00y9zfddbb57rb1u",
"routeId": "cmisbzwxb00xzzfddlahbwj52",
"moleculeId": "dnvpuzrjtpnmwsbaj2b88xl0",
"parentId": "cmisbzwxe00y7zfdd0hvnq55t",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "dnvpuzrjtpnmwsbaj2b88xl0",
"inchikey": "QTUGGVBKWIYQSS-UHFFFAOYSA-N",
"smiles": "Cc1cccc(C)c1I"
},
"reactionStep": null,
"children": []
}
]
}
]
}
]
},
{
"id": "cmisbzwxd00y2zfddz6wdjm68",
"routeId": "cmisbzwxb00xzzfddlahbwj52",
"moleculeId": "feznkxub6sayz308k5nzdet2",
"parentId": "cmisbzwxd00y0zfddnzevwehc",
"reactionStepId": "qdy52ymjv84h6xituuy80jx8",
"isLeaf": false,
"molecule": {
"id": "feznkxub6sayz308k5nzdet2",
"inchikey": "VBHJBDZRUQCCBW-UHFFFAOYSA-N",
"smiles": "c1ccc2[nH]c(CN3CCCCC3)nc2c1"
},
"reactionStep": {
"id": "qdy52ymjv84h6xituuy80jx8",
"reactionHash": "803adaed51e0f532c75c221ed0caae3c0432382f97a2a7076a499241754baaa3",
"template": null,
"metadata": "{\"ID\":\"US20130172342A1;0104;1388519\",\"rsmi\":\"Cl[CH2:9][c:8]1[nH:7][c:4]2[c:3]([cH:2][cH:1][cH:6][cH:5]2)[n:16]1.[NH:10]1[CH2:11][CH2:12][CH2:13][CH2:14][CH2:15]1>CCN(CC)CC.CN(C)C=O.O>[cH:1]1[cH:2][c:3]2[c:4]([cH:5][cH:6]1)[nH:7][c:8]([CH2:9][N:10]1[CH2:11][CH2:12][CH2:13][CH2:14][CH2:15]1)[n:16]2\"}"
},
"children": [
{
"id": "cmisbzwxd00y5zfddk3psynow",
"routeId": "cmisbzwxb00xzzfddlahbwj52",
"moleculeId": "lr13r2z1ygsvvetvv453t1oe",
"parentId": "cmisbzwxd00y2zfddz6wdjm68",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "lr13r2z1ygsvvetvv453t1oe",
"inchikey": "NQRYJNQNLNOLGT-UHFFFAOYSA-N",
"smiles": "C1CCNCC1"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzwxd00y6zfddmcufawht",
"routeId": "cmisbzwxb00xzzfddlahbwj52",
"moleculeId": "ezjmc6rm89gdjtla412ruz4s",
"parentId": "cmisbzwxd00y2zfddz6wdjm68",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "ezjmc6rm89gdjtla412ruz4s",
"inchikey": "SPMLMLQATWNZEE-UHFFFAOYSA-N",
"smiles": "ClCc1nc2ccccc2[nH]1"
},
"reactionStep": null,
"children": []
}
]
}
]
}
}