Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1cc(Br)c2c(c1)nn1c(C3CCN(C(=O)OC(C)(C)C)CC3)cc(=O)[nH]c21
InChiKey
QXKOTDLRBRNYCJ-UHFFFAOYSA-N
Route Signature
ad8d22ad53dc095ba9080b31bd0232f73265b10aaf44e8d840e86275e54564cf
Synthesis route with 4 steps (convergent)
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzwxz0109zfddnj4jsukm",
"signature": "ad8d22ad53dc095ba9080b31bd0232f73265b10aaf44e8d840e86275e54564cf",
"length": 4,
"isConvergent": true
},
"target": {
"id": "cmisbzwxz0108zfdd7drckrmk",
"benchmarkSetId": "cmisbzwn80000zfdd10l1xe0k",
"targetId": "n5-01083",
"moleculeId": "hpppzcycpy0rkt9uc8ybspnr",
"routeLength": 4,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "hpppzcycpy0rkt9uc8ybspnr",
"inchikey": "QXKOTDLRBRNYCJ-UHFFFAOYSA-N",
"smiles": "Cc1cc(Br)c2c(c1)nn1c(C3CCN(C(=O)OC(C)(C)C)CC3)cc(=O)[nH]c21"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzwy0010azfdd7uzuo8ss",
"routeId": "cmisbzwxz0109zfddnj4jsukm",
"moleculeId": "hpppzcycpy0rkt9uc8ybspnr",
"parentId": null,
"reactionStepId": "zdfm7u5f6dbwxfdu1wbis7kw",
"isLeaf": false,
"molecule": {
"id": "hpppzcycpy0rkt9uc8ybspnr",
"inchikey": "QXKOTDLRBRNYCJ-UHFFFAOYSA-N",
"smiles": "Cc1cc(Br)c2c(c1)nn1c(C3CCN(C(=O)OC(C)(C)C)CC3)cc(=O)[nH]c21"
},
"reactionStep": {
"id": "zdfm7u5f6dbwxfdu1wbis7kw",
"reactionHash": "ae0a901cff521adb180b598778dbc36e6f79b5d73c7d7df2630ce687978a4c14",
"template": null,
"metadata": "{\"ID\":\"US20150126449A1;0801;1685446\",\"rsmi\":\"CC1(C)OC(=O)[CH:21]([C:7](=O)[CH:8]2[CH2:9][CH2:10][N:11]([C:12](=[O:13])[O:14][C:15]([CH3:16])([CH3:17])[CH3:18])[CH2:19][CH2:20]2)[C:22](=[O:23])O1.[CH3:1][c:2]1[cH:3][c:4]2[nH:5][n:6][c:25]([NH2:24])[c:26]2[c:27]([Br:28])[cH:29]1>CC#N.O=P(O)(O)O.[K+].[K+].[K+]>[CH3:1][c:2]1[cH:3][c:4]2[n:5][n:6]3[c:7]([CH:8]4[CH2:9][CH2:10][N:11]([C:12](=[O:13])[O:14][C:15]([CH3:16])([CH3:17])[CH3:18])[CH2:19][CH2:20]4)[cH:21][c:22](=[O:23])[nH:24][c:25]3[c:26]2[c:27]([Br:28])[cH:29]1\"}"
},
"children": [
{
"id": "cmisbzwy0010bzfddwawy9r9h",
"routeId": "cmisbzwxz0109zfddnj4jsukm",
"moleculeId": "r5csoi6mn5vd6c11ua5i790u",
"parentId": "cmisbzwy0010azfdd7uzuo8ss",
"reactionStepId": "vlv5zo9yqa6law4y0q3n43ln",
"isLeaf": false,
"molecule": {
"id": "r5csoi6mn5vd6c11ua5i790u",
"inchikey": "FLLXQDIQYCBDHG-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCC(C(=O)C2C(=O)OC(C)(C)OC2=O)CC1"
},
"reactionStep": {
"id": "vlv5zo9yqa6law4y0q3n43ln",
"reactionHash": "de379b54a02353d0c53ba84e25f6e9aed9b907ef6a42251a327f25621081aaa1",
"template": null,
"metadata": "{\"ID\":\"US20150126449A1;0338;1685305\",\"rsmi\":\"O[C:12]([CH:11]1[CH2:10][CH2:9][N:8]([C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[CH2:25][CH2:24]1)=[O:13].[CH2:14]1[C:15](=[O:16])[O:17][C:18]([CH3:19])([CH3:20])[O:21][C:22]1=[O:23]>CCN=C=NCCCN(C)C.CN(C)c1ccncc1.Cl.ClCCl.O>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][CH:11]([C:12](=[O:13])[CH:14]2[C:15](=[O:16])[O:17][C:18]([CH3:19])([CH3:20])[O:21][C:22]2=[O:23])[CH2:24][CH2:25]1\"}"
},
"children": [
{
"id": "cmisbzwy1010dzfdd4mvb0d7e",
"routeId": "cmisbzwxz0109zfddnj4jsukm",
"moleculeId": "gwqcn4a76u7c2gf8f8uof0wk",
"parentId": "cmisbzwy0010bzfddwawy9r9h",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "gwqcn4a76u7c2gf8f8uof0wk",
"inchikey": "JWOHBPPVVDQMKB-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCC(C(=O)O)CC1"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzwy1010ezfddw3tlxpez",
"routeId": "cmisbzwxz0109zfddnj4jsukm",
"moleculeId": "naw6h05a7iaa079aolzqf4sz",
"parentId": "cmisbzwy0010bzfddwawy9r9h",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "naw6h05a7iaa079aolzqf4sz",
"inchikey": "GXHFUVWIGNLZSC-UHFFFAOYSA-N",
"smiles": "CC1(C)OC(=O)CC(=O)O1"
},
"reactionStep": null,
"children": []
}
]
},
{
"id": "cmisbzwy0010czfdd28s5amdr",
"routeId": "cmisbzwxz0109zfddnj4jsukm",
"moleculeId": "gkjgdxbo42oz7rlgoz6mddnd",
"parentId": "cmisbzwy0010azfdd7uzuo8ss",
"reactionStepId": "cho71wn999cvlivi30l2ttv6",
"isLeaf": false,
"molecule": {
"id": "gkjgdxbo42oz7rlgoz6mddnd",
"inchikey": "OECVNPHOPGPKCE-UHFFFAOYSA-N",
"smiles": "Cc1cc(Br)c2c(N)n[nH]c2c1"
},
"reactionStep": {
"id": "cho71wn999cvlivi30l2ttv6",
"reactionHash": "a3784619af4538f9b9202308e4220e3f2e069faf5e503735bdd1d32d2d7e3b7e",
"template": null,
"metadata": "{\"ID\":\"US20150126449A1;0798;1685445\",\"rsmi\":\"F[c:7]1[c:6]([C:11]#[N:12])[c:4]([Br:5])[cH:3][c:2]([CH3:1])[cH:8]1.[NH2:9][NH2:10]>CCO.O>[CH3:1][c:2]1[cH:3][c:4]([Br:5])[c:6]2[c:7]([cH:8]1)[nH:9][n:10][c:11]2[NH2:12]\"}"
},
"children": [
{
"id": "cmisbzwy1010fzfddg5b9svbb",
"routeId": "cmisbzwxz0109zfddnj4jsukm",
"moleculeId": "xlv7eylnsyqltt1dcetb1z6u",
"parentId": "cmisbzwy0010czfdd28s5amdr",
"reactionStepId": "f2ahsznli23kb72wysaggngu",
"isLeaf": false,
"molecule": {
"id": "xlv7eylnsyqltt1dcetb1z6u",
"inchikey": "PJOQEUIUVFQKKD-UHFFFAOYSA-N",
"smiles": "Cc1cc(F)c(C#N)c(Br)c1"
},
"reactionStep": {
"id": "f2ahsznli23kb72wysaggngu",
"reactionHash": "d0d505522623b0f9b1e8500043cf40122c048e773b44bc1bb525855f40f4a67c",
"template": null,
"metadata": "{\"ID\":\"US20150126449A1;0795;1685444\",\"rsmi\":\"O=[CH:7][c:6]1[c:4]([Br:5])[cH:3][c:2]([CH3:1])[cH:11][c:9]1[F:10].[NH3:8]>CC(=O)O[IH2](OC(C)=O)c1ccccc1.CC(=O)O.CCCCCCCCCCCCOS(=O)(=O)O.O.[Na+]>[CH3:1][c:2]1[cH:3][c:4]([Br:5])[c:6]([C:7]#[N:8])[c:9]([F:10])[cH:11]1\"}"
},
"children": [
{
"id": "cmisbzwy1010hzfddfu6srr1r",
"routeId": "cmisbzwxz0109zfddnj4jsukm",
"moleculeId": "et13gbzrg0ytgtjzafgm6y70",
"parentId": "cmisbzwy1010fzfddg5b9svbb",
"reactionStepId": "fupz89b0qmn2h3kbr0c4m94l",
"isLeaf": false,
"molecule": {
"id": "et13gbzrg0ytgtjzafgm6y70",
"inchikey": "DQSGYGLIKSWXKJ-UHFFFAOYSA-N",
"smiles": "Cc1cc(F)c(C=O)c(Br)c1"
},
"reactionStep": {
"id": "fupz89b0qmn2h3kbr0c4m94l",
"reactionHash": "8316508c4bf00dc4c11c328e01a825eb60a202f68f9e27d4bee5da79cf87275d",
"template": null,
"metadata": "{\"ID\":\"US20150126449A1;0792;1685443\",\"rsmi\":\"CN(C)[CH:7]=[O:8].[CH3:1][c:2]1[cH:3][c:4]([Br:5])[cH:6][c:9]([F:10])[cH:11]1>C1CCOC1.CC(=O)O.CC(C)NC(C)C.O.[Li+]>[CH3:1][c:2]1[cH:3][c:4]([Br:5])[c:6]([CH:7]=[O:8])[c:9]([F:10])[cH:11]1\"}"
},
"children": [
{
"id": "cmisbzwy1010jzfddajjifjiq",
"routeId": "cmisbzwxz0109zfddnj4jsukm",
"moleculeId": "hw2999rtnway9imoo75xramw",
"parentId": "cmisbzwy1010hzfddfu6srr1r",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "hw2999rtnway9imoo75xramw",
"inchikey": "ZMXDDKWLCZADIW-UHFFFAOYSA-N",
"smiles": "CN(C)C=O"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzwy2010kzfddto40zfia",
"routeId": "cmisbzwxz0109zfddnj4jsukm",
"moleculeId": "nd6kzn5twhoapufdfpln5r9u",
"parentId": "cmisbzwy1010hzfddfu6srr1r",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "nd6kzn5twhoapufdfpln5r9u",
"inchikey": "CTNFNUQREIIROB-UHFFFAOYSA-N",
"smiles": "Cc1cc(F)cc(Br)c1"
},
"reactionStep": null,
"children": []
}
]
},
{
"id": "cmisbzwy1010izfddwypx5x2w",
"routeId": "cmisbzwxz0109zfddnj4jsukm",
"moleculeId": "f8e2zb4tye7yqtxjpdjfu06c",
"parentId": "cmisbzwy1010fzfddg5b9svbb",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "f8e2zb4tye7yqtxjpdjfu06c",
"inchikey": "QGZKDVFQNNGYKY-UHFFFAOYSA-N",
"smiles": "N"
},
"reactionStep": null,
"children": []
}
]
},
{
"id": "cmisbzwy1010gzfddjpx72dnc",
"routeId": "cmisbzwxz0109zfddnj4jsukm",
"moleculeId": "l80gvzmyjlvitqhtjl91wsm1",
"parentId": "cmisbzwy0010czfdd28s5amdr",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "l80gvzmyjlvitqhtjl91wsm1",
"inchikey": "OAKJQQAXSVQMHS-UHFFFAOYSA-N",
"smiles": "NN"
},
"reactionStep": null,
"children": []
}
]
}
]
}
}