Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
N#Cc1ccccc1-c1cc(F)cc(-c2ccnc3nc(C(F)(F)F)ccc23)c1
InChiKey
DPDZYSYCGOKDCV-UHFFFAOYSA-N
Route Signature
1f5ac78614b97c18b870e3aee6417a5254f8ba8d0131bb9d6b53e4d3d4992c08
Synthesis route with 8 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_2e16f95a3634df386d6003bb",
"signature": "1f5ac78614b97c18b870e3aee6417a5254f8ba8d0131bb9d6b53e4d3d4992c08",
"contentHash": "41d53cf8f8723841877b4dfedbeb7e9d988cf92ac962381eef579eef225c3d12",
"length": 8,
"isConvergent": false
},
"target": {
"id": "sa_879e9aba9142fe2aba58fcb2",
"benchmarkSetId": "a82783729b577c36f2e09a2b6fdd55ae9542aed5546571d67ef9cb74dc21f70a",
"targetId": "n5-00107",
"moleculeId": "sa_78020300a867861f85b540de",
"smiles": "N#Cc1ccccc1-c1cc(F)cc(-c2ccnc3nc(C(F)(F)F)ccc23)c1",
"routeLength": 8,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_78020300a867861f85b540de",
"inchikey": "DPDZYSYCGOKDCV-UHFFFAOYSA-N",
"smiles": "N#Cc1ccccc1-c1cc(F)cc(-c2ccnc3nc(C(F)(F)F)ccc23)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "17688",
"routeId": "sa_2e16f95a3634df386d6003bb",
"moleculeId": "sa_78020300a867861f85b540de",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_78020300a867861f85b540de",
"inchikey": "DPDZYSYCGOKDCV-UHFFFAOYSA-N",
"smiles": "N#Cc1ccccc1-c1cc(F)cc(-c2ccnc3nc(C(F)(F)F)ccc23)c1"
},
"smiles": "N#Cc1ccccc1-c1cc(F)cc(-c2ccnc3nc(C(F)(F)F)ccc23)c1",
"reactionStepId": "sa_e6d696ecf4b2b2d9f547cbdc",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20040171633A1;0355;185313\",\"rsmi\":\"CC1(C)OB([c:14]2[cH:13][c:11]([F:12])[cH:10][c:9](-[c:8]3[c:3]([C:2]#[N:1])[cH:4][cH:5][cH:6][cH:7]3)[cH:29]2)OC1(C)C.Cl[c:15]1[cH:16][cH:17][n:18][c:19]2[n:20][c:21]([C:22]([F:23])([F:24])[F:25])[cH:26][cH:27][c:28]12>>[N:1]#[C:2][c:3]1[cH:4][cH:5][cH:6][cH:7][c:8]1-[c:9]1[cH:10][c:11]([F:12])[cH:13][c:14](-[c:15]2[cH:16][cH:17][n:18][c:19]3[n:20][c:21]([C:22]([F:23])([F:24])[F:25])[cH:26][cH:27][c:28]23)[cH:29]1\"},\"mapped_reaction_smiles\":\"CC1(C)OB([c:14]2[cH:13][c:11]([F:12])[cH:10][c:9](-[c:8]3[c:3]([C:2]#[N:1])[cH:4][cH:5][cH:6][cH:7]3)[cH:29]2)OC1(C)C.Cl[c:15]1[cH:16][cH:17][n:18][c:19]2[n:20][c:21]([C:22]([F:23])([F:24])[F:25])[cH:26][cH:27][c:28]12>>[N:1]#[C:2][c:3]1[cH:4][cH:5][cH:6][cH:7][c:8]1-[c:9]1[cH:10][c:11]([F:12])[cH:13][c:14](-[c:15]2[cH:16][cH:17][n:18][c:19]3[n:20][c:21]([C:22]([F:23])([F:24])[F:25])[cH:26][cH:27][c:28]23)[cH:29]1\"}",
"reactionStep": {
"id": "sa_e6d696ecf4b2b2d9f547cbdc",
"reactionHash": "002f21dea7f44e1f6404c4e65be641acae80a9615b4df339841e88640e1ccbfa"
},
"children": [
{
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"routeId": "sa_2e16f95a3634df386d6003bb",
"moleculeId": "sa_98f6e6fac636762aeb382a3f",
"parentId": "17688",
"isLeaf": false,
"molecule": {
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"inchikey": "KUHIVVOEVYDSOS-UHFFFAOYSA-N",
"smiles": "CC1(C)OB(c2cc(F)cc(-c3ccccc3C#N)c2)OC1(C)C"
},
"smiles": "CC1(C)OB(c2cc(F)cc(-c3ccccc3C#N)c2)OC1(C)C",
"reactionStepId": "sa_d944a8f9848bfabbe3bde319",
"template": null,
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"reactionStep": {
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"reactionHash": "b7d180b8f0c035f0bb842c0da7e43b97b316630c637ad139537d228407bce226"
},
"children": [
{
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"routeId": "sa_2e16f95a3634df386d6003bb",
"moleculeId": "sa_0138d6ca26774c5d5211e7ac",
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"isLeaf": false,
"molecule": {
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"inchikey": "AWCIWMZLUIEITJ-UHFFFAOYSA-N",
"smiles": "N#Cc1ccccc1-c1cc(F)cc(Br)c1"
},
"smiles": "N#Cc1ccccc1-c1cc(F)cc(Br)c1",
"reactionStepId": "sa_7dd249937b97408adc99bcf8",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20040171633A1;0352;185311\",\"rsmi\":\"N[c:14]1[cH:13][c:11]([F:12])[cH:10][c:9](-[c:8]2[c:3]([C:2]#[N:1])[cH:4][cH:5][cH:6][cH:7]2)[cH:16]1.[Cu][Br:15]>Br.C1COCCO1.O.O=NO.[Na+]>[N:1]#[C:2][c:3]1[cH:4][cH:5][cH:6][cH:7][c:8]1-[c:9]1[cH:10][c:11]([F:12])[cH:13][c:14]([Br:15])[cH:16]1\"},\"mapped_reaction_smiles\":\"N[c:14]1[cH:13][c:11]([F:12])[cH:10][c:9](-[c:8]2[c:3]([C:2]#[N:1])[cH:4][cH:5][cH:6][cH:7]2)[cH:16]1.[Cu][Br:15]>Br.C1COCCO1.O.O=NO.[Na+]>[N:1]#[C:2][c:3]1[cH:4][cH:5][cH:6][cH:7][c:8]1-[c:9]1[cH:10][c:11]([F:12])[cH:13][c:14]([Br:15])[cH:16]1\"}",
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"molecule": {
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"smiles": "N#Cc1ccccc1-c1cc(N)cc(F)c1"
},
"smiles": "N#Cc1ccccc1-c1cc(N)cc(F)c1",
"reactionStepId": "sa_6c5a2fdc878e0af50a641e77",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20040171633A1;0350;185310\",\"rsmi\":\"O=[N+:15]([O-])[c:14]1[cH:13][c:11]([F:12])[cH:10][c:9](-[c:8]2[c:3]([C:2]#[N:1])[cH:4][cH:5][cH:6][cH:7]2)[cH:16]1>C1CCOC1.CCO.Cl[Sn]Cl.O.O>[N:1]#[C:2][c:3]1[cH:4][cH:5][cH:6][cH:7][c:8]1-[c:9]1[cH:10][c:11]([F:12])[cH:13][c:14]([NH2:15])[cH:16]1\"},\"mapped_reaction_smiles\":\"O=[N+:15]([O-])[c:14]1[cH:13][c:11]([F:12])[cH:10][c:9](-[c:8]2[c:3]([C:2]#[N:1])[cH:4][cH:5][cH:6][cH:7]2)[cH:16]1>C1CCOC1.CCO.Cl[Sn]Cl.O.O>[N:1]#[C:2][c:3]1[cH:4][cH:5][cH:6][cH:7][c:8]1-[c:9]1[cH:10][c:11]([F:12])[cH:13][c:14]([NH2:15])[cH:16]1\"}",
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{
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"smiles": "N#Cc1ccccc1-c1cc(F)cc([N+](=O)[O-])c1"
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"smiles": "N#Cc1ccccc1-c1cc(F)cc([N+](=O)[O-])c1",
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"metadata": "{\"annotations\":{\"ID\":\"US20040171633A1;0348;185309\",\"rsmi\":\"Br[c:8]1[c:3]([C:2]#[N:1])[cH:4][cH:5][cH:6][cH:7]1.CC1(C)COB([c:9]2[cH:10][c:11]([F:12])[cH:13][c:14]([N+:15](=[O:16])[O-:17])[cH:18]2)OC1>COCCOC.O=C(O)O.[Na+].[Na+]>[N:1]#[C:2][c:3]1[cH:4][cH:5][cH:6][cH:7][c:8]1-[c:9]1[cH:10][c:11]([F:12])[cH:13][c:14]([N+:15](=[O:16])[O-:17])[cH:18]1\"},\"mapped_reaction_smiles\":\"Br[c:8]1[c:3]([C:2]#[N:1])[cH:4][cH:5][cH:6][cH:7]1.CC1(C)COB([c:9]2[cH:10][c:11]([F:12])[cH:13][c:14]([N+:15](=[O:16])[O-:17])[cH:18]2)OC1>COCCOC.O=C(O)O.[Na+].[Na+]>[N:1]#[C:2][c:3]1[cH:4][cH:5][cH:6][cH:7][c:8]1-[c:9]1[cH:10][c:11]([F:12])[cH:13][c:14]([N+:15](=[O:16])[O-:17])[cH:18]1\"}",
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{
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"molecule": {
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"smiles": "CC1(C)COB(c2cc(F)cc([N+](=O)[O-])c2)OC1",
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{
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{
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