Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCc1cc(C2=CCN(C(=O)CC#N)CC2)ccc1N(C)c1cc2c(cn1)ncn2C
InChiKey
KBCKVMLYCUIWQY-UHFFFAOYSA-N
Route Content Hash
c2696c964d2a56252d8623a08acb72d5ac9ddd3b72dc3ca724a3b107939f3bc0
Route Signature
5dc97cf95f1800bf14ac03beecaf4b7d19f0a16bc16f51e2a7399effd06dff61
Synthesis route with 5 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0g2x0237bodd881kv2ah",
"signature": "210347adf1d801b7529018e53eac9da973d89ef1ddd991160f21ab5b1a09369b",
"contentHash": "058f09915afe4e60b301fdb325b80b12dde09b4ad521fe0d85e8d6074ea23bf5",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisc0g2w0234bodds1jwci9d",
"benchmarkSetId": "cmisc0flu0000boddjstwifeo",
"targetId": "n5-01195",
"moleculeId": "myahvq2cax4zvmdklkub4ggc",
"routeLength": 5,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "myahvq2cax4zvmdklkub4ggc",
"inchikey": "KBCKVMLYCUIWQY-UHFFFAOYSA-N",
"smiles": "CCc1cc(C2=CCN(C(=O)CC#N)CC2)ccc1N(C)c1cc2c(cn1)ncn2C"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 2
},
"rootNode": {
"id": "cmisc0g2x0238boddim48992k",
"routeId": "cmisc0g2x0237bodd881kv2ah",
"moleculeId": "myahvq2cax4zvmdklkub4ggc",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130217722A1;0182;1411963\",\"rsmi\":\"O[C:24](=[O:25])[CH2:26][C:27]#[N:28].[CH3:1][CH2:2][c:3]1[c:4]([N:5]([CH3:6])[c:7]2[cH:8][c:9]3[c:10]([cH:11][n:12]2)[n:13][cH:14][n:15]3[CH3:16])[cH:17][cH:18][c:19]([C:20]2=[CH:21][CH2:22][NH:23][CH2:29][CH2:30]2)[cH:31]1>CCN(C(C)C)C(C)C.CN(C)C(On1nnc2cccnc21)=[N+](C)C.ClCCl.F[PH](F)(F)(F)(F)F.O>[CH3:1][CH2:2][c:3]1[c:4]([N:5]([CH3:6])[c:7]2[cH:8][c:9]3[c:10]([cH:11][n:12]2)[n:13][cH:14][n:15]3[CH3:16])[cH:17][cH:18][c:19]([C:20]2=[CH:21][CH2:22][N:23]([C:24](=[O:25])[CH2:26][C:27]#[N:28])[CH2:29][CH2:30]2)[cH:31]1\"}",
"molecule": {
"id": "myahvq2cax4zvmdklkub4ggc",
"inchikey": "KBCKVMLYCUIWQY-UHFFFAOYSA-N",
"smiles": "CCc1cc(C2=CCN(C(=O)CC#N)CC2)ccc1N(C)c1cc2c(cn1)ncn2C"
},
"children": [
{
"id": "cmisc0g2x0239bodd98anz0fd",
"routeId": "cmisc0g2x0237bodd881kv2ah",
"moleculeId": "zmjbclg0zz3kc24neajqqnuq",
"parentId": "cmisc0g2x0238boddim48992k",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130217722A1;0170;1411959\",\"rsmi\":\"CC(C)(C)OC(=O)[N:23]1[CH2:22][CH:21]=[C:20]([c:19]2[cH:18][cH:17][c:4]([N:5]([CH3:6])[c:7]3[cH:8][c:9]4[c:10]([cH:11][n:12]3)[n:13][cH:14][n:15]4[CH3:16])[c:3]([CH2:2][CH3:1])[cH:26]2)[CH2:25][CH2:24]1>ClCCl.O=C(O)C(F)(F)F>[CH3:1][CH2:2][c:3]1[c:4]([N:5]([CH3:6])[c:7]2[cH:8][c:9]3[c:10]([cH:11][n:12]2)[n:13][cH:14][n:15]3[CH3:16])[cH:17][cH:18][c:19]([C:20]2=[CH:21][CH2:22][NH:23][CH2:24][CH2:25]2)[cH:26]1\"}",
"molecule": {
"id": "zmjbclg0zz3kc24neajqqnuq",
"inchikey": "CYJNNFUNODBDJP-UHFFFAOYSA-N",
"smiles": "CCc1cc(C2=CCNCC2)ccc1N(C)c1cc2c(cn1)ncn2C"
},
"children": [
{
"id": "cmisc0g2y023bbodd3zxz6k7e",
"routeId": "cmisc0g2x0237bodd881kv2ah",
"moleculeId": "bkmkzp2tf0gppo9yzw0ws6dx",
"parentId": "cmisc0g2x0239bodd98anz0fd",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130217722A1;0167;1411958\",\"rsmi\":\"I[CH3:6].[CH3:1][CH2:2][c:3]1[c:4]([NH:5][c:7]2[cH:8][c:9]3[c:10]([cH:11][n:12]2)[n:13][cH:14][n:15]3[CH3:16])[cH:17][cH:18][c:19]([C:20]2=[CH:21][CH2:22][N:23]([C:24](=[O:25])[O:26][C:27]([CH3:28])([CH3:29])[CH3:30])[CH2:31][CH2:32]2)[cH:33]1>CN(C)C=O.C[Si](C)(C)N[Si](C)(C)C.[Na+]>[CH3:1][CH2:2][c:3]1[c:4]([N:5]([CH3:6])[c:7]2[cH:8][c:9]3[c:10]([cH:11][n:12]2)[n:13][cH:14][n:15]3[CH3:16])[cH:17][cH:18][c:19]([C:20]2=[CH:21][CH2:22][N:23]([C:24](=[O:25])[O:26][C:27]([CH3:28])([CH3:29])[CH3:30])[CH2:31][CH2:32]2)[cH:33]1\"}",
"molecule": {
"id": "bkmkzp2tf0gppo9yzw0ws6dx",
"inchikey": "HKVDCFSYTINORY-UHFFFAOYSA-N",
"smiles": "CCc1cc(C2=CCN(C(=O)OC(C)(C)C)CC2)ccc1N(C)c1cc2c(cn1)ncn2C"
},
"children": [
{
"id": "cmisc0g2y023cboddwhlurmn9",
"routeId": "cmisc0g2x0237bodd881kv2ah",
"moleculeId": "g761ncoy2yy52k3mz4helqwg",
"parentId": "cmisc0g2y023bbodd3zxz6k7e",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130217722A1;0165;1411957\",\"rsmi\":\"Cl[c:6]1[cH:7][c:8]2[c:9]([cH:10][n:11]1)[n:12][cH:13][n:14]2[CH3:15].[CH3:1][CH2:2][c:3]1[c:4]([NH2:5])[cH:16][cH:17][c:18]([C:19]2=[CH:20][CH2:21][N:22]([C:23](=[O:24])[O:25][C:26]([CH3:27])([CH3:28])[CH3:29])[CH2:30][CH2:31]2)[cH:32]1>CC(C)(C)O.CC(C)c1cc(C(C)C)c(-c2ccccc2P(C2CCCCC2)C2CCCCC2)c(C(C)C)c1.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.[Na+].[Pd].[Pd]>[CH3:1][CH2:2][c:3]1[c:4]([NH:5][c:6]2[cH:7][c:8]3[c:9]([cH:10][n:11]2)[n:12][cH:13][n:14]3[CH3:15])[cH:16][cH:17][c:18]([C:19]2=[CH:20][CH2:21][N:22]([C:23](=[O:24])[O:25][C:26]([CH3:27])([CH3:28])[CH3:29])[CH2:30][CH2:31]2)[cH:32]1\"}",
"molecule": {
"id": "g761ncoy2yy52k3mz4helqwg",
"inchikey": "MBHVNVQWKSSODX-UHFFFAOYSA-N",
"smiles": "CCc1cc(C2=CCN(C(=O)OC(C)(C)C)CC2)ccc1Nc1cc2c(cn1)ncn2C"
},
"children": [
{
"id": "cmisc0g2y023ebodddb1jjxou",
"routeId": "cmisc0g2x0237bodd881kv2ah",
"moleculeId": "wcpo14oqkkkyzqhe46ec0k8t",
"parentId": "cmisc0g2y023cboddwhlurmn9",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130217722A1;0163;1411956\",\"rsmi\":\"Br[c:8]1[cH:7][cH:6][c:4]([NH2:5])[c:3]([CH2:2][CH3:1])[cH:22]1.CC1(C)OB([C:9]2=[CH:10][CH2:11][N:12]([C:13](=[O:14])[O:15][C:16]([CH3:17])([CH3:18])[CH3:19])[CH2:20][CH2:21]2)OC1(C)C>C1COCCO1.Cl[Pd]Cl.O.O=C(O)O.[Cs+].[Cs+].[Fe+2]>[CH3:1][CH2:2][c:3]1[c:4]([NH2:5])[cH:6][cH:7][c:8]([C:9]2=[CH:10][CH2:11][N:12]([C:13](=[O:14])[O:15][C:16]([CH3:17])([CH3:18])[CH3:19])[CH2:20][CH2:21]2)[cH:22]1\"}",
"molecule": {
"id": "wcpo14oqkkkyzqhe46ec0k8t",
"inchikey": "RXSDQULNZYHYDA-UHFFFAOYSA-N",
"smiles": "CCc1cc(C2=CCN(C(=O)OC(C)(C)C)CC2)ccc1N"
},
"children": [
{
"id": "cmisc0g2y023gboddry6dbkya",
"routeId": "cmisc0g2x0237bodd881kv2ah",
"moleculeId": "pcshyh3jfontkkutkig7calg",
"parentId": "cmisc0g2y023ebodddb1jjxou",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "pcshyh3jfontkkutkig7calg",
"inchikey": "VVDCRJGWILREQH-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CC=C(B2OC(C)(C)C(C)(C)O2)CC1"
},
"children": []
},
{
"id": "cmisc0g2y023hboddoxms74ew",
"routeId": "cmisc0g2x0237bodd881kv2ah",
"moleculeId": "dxff3mtymhe5errpifgmttzj",
"parentId": "cmisc0g2y023ebodddb1jjxou",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "dxff3mtymhe5errpifgmttzj",
"inchikey": "LGOZNQPHTIGMQJ-UHFFFAOYSA-N",
"smiles": "CCc1cc(Br)ccc1N"
},
"children": []
}
]
},
{
"id": "cmisc0g2y023fboddyhmq52pu",
"routeId": "cmisc0g2x0237bodd881kv2ah",
"moleculeId": "fovr2afyj97nruon1r4bxnpr",
"parentId": "cmisc0g2y023cboddwhlurmn9",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "fovr2afyj97nruon1r4bxnpr",
"inchikey": "RUVZGKRCLXIBFX-UHFFFAOYSA-N",
"smiles": "Cn1cnc2cnc(Cl)cc21"
},
"children": []
}
]
},
{
"id": "cmisc0g2y023dbodds6oa2dcx",
"routeId": "cmisc0g2x0237bodd881kv2ah",
"moleculeId": "qfctl7qc4jcrfmkz2e4estin",
"parentId": "cmisc0g2y023bbodd3zxz6k7e",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "qfctl7qc4jcrfmkz2e4estin",
"inchikey": "INQOMBQAUSQDDS-UHFFFAOYSA-N",
"smiles": "CI"
},
"children": []
}
]
}
]
},
{
"id": "cmisc0g2y023aboddccn5xf42",
"routeId": "cmisc0g2x0237bodd881kv2ah",
"moleculeId": "zcd0imvl7zj8et3u56ly3j1d",
"parentId": "cmisc0g2x0238boddim48992k",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "zcd0imvl7zj8et3u56ly3j1d",
"inchikey": "MLIREBYILWEBDM-UHFFFAOYSA-N",
"smiles": "N#CCC(=O)O"
},
"children": []
}
]
}
}