Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COCc1cccnc1N1CCN(CC2COc3ccccc3O2)CC1
InChiKey
VGIYMYGMVXPMKV-UHFFFAOYSA-N
Route Signature
944fefcf94acc0966f919530f17b922f64db62f2ad15ddb077b0ccb2a9dfedc3
Synthesis route with 5 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc008r027o19ddq238sjv1",
"signature": "944fefcf94acc0966f919530f17b922f64db62f2ad15ddb077b0ccb2a9dfedc3",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisc008r027n19ddowomhifi",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-01323",
"moleculeId": "nfq5vrq5bepx7rr03orc20gb",
"routeLength": 5,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "nfq5vrq5bepx7rr03orc20gb",
"inchikey": "VGIYMYGMVXPMKV-UHFFFAOYSA-N",
"smiles": "COCc1cccnc1N1CCN(CC2COc3ccccc3O2)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc008s027p19dd568pgdxc",
"routeId": "cmisc008r027o19ddq238sjv1",
"moleculeId": "nfq5vrq5bepx7rr03orc20gb",
"parentId": null,
"reactionStepId": "btrfd45nxmix2oqcs61c4db5",
"isLeaf": false,
"molecule": {
"id": "nfq5vrq5bepx7rr03orc20gb",
"inchikey": "VGIYMYGMVXPMKV-UHFFFAOYSA-N",
"smiles": "COCc1cccnc1N1CCN(CC2COc3ccccc3O2)CC1"
},
"reactionStep": {
"id": "btrfd45nxmix2oqcs61c4db5",
"reactionHash": "79944ec05fe70f6381008fc751c878fd99c2cec554fa3f52f5348433fc384c04",
"template": null,
"metadata": "{\"ID\":\"US20110262352A1;0118;1118438\",\"rsmi\":\"Br[CH2:14][CH:15]1[CH2:16][O:17][c:18]2[c:19]([cH:20][cH:21][cH:22][cH:23]2)[O:24]1.[CH3:1][O:2][CH2:3][c:4]1[cH:5][cH:6][cH:7][n:8][c:9]1[N:10]1[CH2:11][CH2:12][NH:13][CH2:25][CH2:26]1>CN(C)C=O.O.O=C(O)O.[K+].[K+]>[CH3:1][O:2][CH2:3][c:4]1[cH:5][cH:6][cH:7][n:8][c:9]1[N:10]1[CH2:11][CH2:12][N:13]([CH2:14][CH:15]2[CH2:16][O:17][c:18]3[c:19]([cH:20][cH:21][cH:22][cH:23]3)[O:24]2)[CH2:25][CH2:26]1\"}"
},
"children": [
{
"id": "cmisc008s027q19ddxgmk48lz",
"routeId": "cmisc008r027o19ddq238sjv1",
"moleculeId": "amwwmfab0e7mrhy6juj7bcxu",
"parentId": "cmisc008s027p19dd568pgdxc",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "amwwmfab0e7mrhy6juj7bcxu",
"inchikey": "QYLFKNVZIFTCIY-UHFFFAOYSA-N",
"smiles": "BrCC1COc2ccccc2O1"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc008s027r19ddska88bio",
"routeId": "cmisc008r027o19ddq238sjv1",
"moleculeId": "gun27dxwgon2qe6x1lzrxi37",
"parentId": "cmisc008s027p19dd568pgdxc",
"reactionStepId": "ze3mbthz1jmxhs91awthcqc2",
"isLeaf": false,
"molecule": {
"id": "gun27dxwgon2qe6x1lzrxi37",
"inchikey": "GKZGWCBOSZGXEA-UHFFFAOYSA-N",
"smiles": "COCc1cccnc1N1CCNCC1"
},
"reactionStep": {
"id": "ze3mbthz1jmxhs91awthcqc2",
"reactionHash": "5cd90b4386473b123863e55f39dd064223ece92427a6a723ee96b4a4586622e5",
"template": null,
"metadata": "{\"ID\":\"US20110262352A1;0084;1118425\",\"rsmi\":\"c1ccc(C[N:13]2[CH2:12][CH2:11][N:10]([c:9]3[c:4]([CH2:3][O:2][CH3:1])[cH:5][cH:6][cH:7][n:8]3)[CH2:15][CH2:14]2)cc1>C=O.CO.O=CO.N.[Pd]>[CH3:1][O:2][CH2:3][c:4]1[cH:5][cH:6][cH:7][n:8][c:9]1[N:10]1[CH2:11][CH2:12][NH:13][CH2:14][CH2:15]1\"}"
},
"children": [
{
"id": "cmisc008t027s19dd5o5zaaot",
"routeId": "cmisc008r027o19ddq238sjv1",
"moleculeId": "q8fsdizifo60f2l32equp1a6",
"parentId": "cmisc008s027r19ddska88bio",
"reactionStepId": "zsgqzx6n12li4njrtpirimcq",
"isLeaf": false,
"molecule": {
"id": "q8fsdizifo60f2l32equp1a6",
"inchikey": "ASNKGDUJEAVOLF-UHFFFAOYSA-N",
"smiles": "COCc1cccnc1N1CCN(Cc2ccccc2)CC1"
},
"reactionStep": {
"id": "zsgqzx6n12li4njrtpirimcq",
"reactionHash": "1c2a7495766fa82d16e5a5c8628fb708d5f7b808ee4d2defea947c4666be664a",
"template": null,
"metadata": "{\"ID\":\"US20110262352A1;0082;1118424\",\"rsmi\":\"I[CH3:1].[OH:2][CH2:3][c:4]1[cH:5][cH:6][cH:7][n:8][c:9]1[N:10]1[CH2:11][CH2:12][N:13]([CH2:14][c:15]2[cH:16][cH:17][cH:18][cH:19][cH:20]2)[CH2:21][CH2:22]1>C1CCOC1.O.[HH].[Na+]>[CH3:1][O:2][CH2:3][c:4]1[cH:5][cH:6][cH:7][n:8][c:9]1[N:10]1[CH2:11][CH2:12][N:13]([CH2:14][c:15]2[cH:16][cH:17][cH:18][cH:19][cH:20]2)[CH2:21][CH2:22]1\"}"
},
"children": [
{
"id": "cmisc008t027t19dds37qvqxo",
"routeId": "cmisc008r027o19ddq238sjv1",
"moleculeId": "qfctl7qc4jcrfmkz2e4estin",
"parentId": "cmisc008t027s19dd5o5zaaot",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "qfctl7qc4jcrfmkz2e4estin",
"inchikey": "INQOMBQAUSQDDS-UHFFFAOYSA-N",
"smiles": "CI"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc008t027u19dd32eth1ns",
"routeId": "cmisc008r027o19ddq238sjv1",
"moleculeId": "hhb64jtv9125dtzj7gj3j2ul",
"parentId": "cmisc008t027s19dd5o5zaaot",
"reactionStepId": "h0xf7dscebvk6ptqwschygwt",
"isLeaf": false,
"molecule": {
"id": "hhb64jtv9125dtzj7gj3j2ul",
"inchikey": "YJIMLJIEBYQRLC-UHFFFAOYSA-N",
"smiles": "OCc1cccnc1N1CCN(Cc2ccccc2)CC1"
},
"reactionStep": {
"id": "h0xf7dscebvk6ptqwschygwt",
"reactionHash": "aba763a098d5bafcd30390f70ad1b2a72cf426500ef0153e1a05e585cc1c3a34",
"template": null,
"metadata": "{\"ID\":\"US20110262352A1;0080;1118423\",\"rsmi\":\"CCO[C:2](=[O:1])[c:3]1[cH:4][cH:5][cH:6][n:7][c:8]1[N:9]1[CH2:10][CH2:11][N:12]([CH2:13][c:14]2[cH:15][cH:16][cH:17][cH:18][cH:19]2)[CH2:20][CH2:21]1>C1CCOC1.[Al+3].[HH].[HH].[HH].[HH].[K+].[Li+].O>[OH:1][CH2:2][c:3]1[cH:4][cH:5][cH:6][n:7][c:8]1[N:9]1[CH2:10][CH2:11][N:12]([CH2:13][c:14]2[cH:15][cH:16][cH:17][cH:18][cH:19]2)[CH2:20][CH2:21]1\"}"
},
"children": [
{
"id": "cmisc008t027v19ddnpjr1o3t",
"routeId": "cmisc008r027o19ddq238sjv1",
"moleculeId": "rk1558z266lfnbzcbihmhozu",
"parentId": "cmisc008t027u19dd32eth1ns",
"reactionStepId": "rktv765b71zzb14qsa800zy2",
"isLeaf": false,
"molecule": {
"id": "rk1558z266lfnbzcbihmhozu",
"inchikey": "OHUWUAKDBIWOMS-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1cccnc1N1CCN(Cc2ccccc2)CC1"
},
"reactionStep": {
"id": "rktv765b71zzb14qsa800zy2",
"reactionHash": "4e31a49af286ae1dfcb8535c2a8c10195b648966a289b9b82effc5bb18e22a80",
"template": null,
"metadata": "{\"ID\":\"US20110262352A1;0078;1118422\",\"rsmi\":\"Cl[c:7]1[c:6]([C:4]([O:3][CH2:2][CH3:1])=[O:5])[cH:24][cH:23][cH:22][n:21]1.[NH:8]1[CH2:9][CH2:10][N:11]([CH2:12][c:13]2[cH:14][cH:15][cH:16][cH:17][cH:18]2)[CH2:19][CH2:20]1>CN(C)C=O.O=C(O)O.[K+].[K+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[c:7]([N:8]2[CH2:9][CH2:10][N:11]([CH2:12][c:13]3[cH:14][cH:15][cH:16][cH:17][cH:18]3)[CH2:19][CH2:20]2)[n:21][cH:22][cH:23][cH:24]1\"}"
},
"children": [
{
"id": "cmisc008t027w19ddqbdfa1jh",
"routeId": "cmisc008r027o19ddq238sjv1",
"moleculeId": "ezzuv3elcj7chd88z4qu06rk",
"parentId": "cmisc008t027v19ddnpjr1o3t",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "ezzuv3elcj7chd88z4qu06rk",
"inchikey": "PMIMPBYTPPRBGD-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1cccnc1Cl"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc008t027x19ddkaw655cn",
"routeId": "cmisc008r027o19ddq238sjv1",
"moleculeId": "ummbgm4j3ttthfml4qmox18i",
"parentId": "cmisc008t027v19ddnpjr1o3t",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "ummbgm4j3ttthfml4qmox18i",
"inchikey": "IQXXEPZFOOTTBA-UHFFFAOYSA-N",
"smiles": "c1ccc(CN2CCNCC2)cc1"
},
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
]
}
]
}
}