Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1c(F)cccc1Cc1c(C(=O)N2CCNCC2)c2cc(Br)ccn2c1-c1ccccc1
InChiKey
HYVBEQMWVHAWCL-UHFFFAOYSA-N
Route Signature
1c9ac43d367017f599ed50b5a7abe153720aef50ce07dac5dc5e9965a6648304
Synthesis route with 7 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_4d1fa02229fa2e97372fe2b9",
"signature": "1c9ac43d367017f599ed50b5a7abe153720aef50ce07dac5dc5e9965a6648304",
"contentHash": "084c1d8d6c5a3f5a91de66cf3d63d751c57442319bae7e109c39be2a9b647254",
"length": 7,
"isConvergent": false
},
"target": {
"id": "sa_ed92ac65cac237ce469dd7c5",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-00493",
"moleculeId": "sa_5fce3e4ef343e46d85a5121b",
"smiles": "Cc1c(F)cccc1Cc1c(C(=O)N2CCNCC2)c2cc(Br)ccn2c1-c1ccccc1",
"routeLength": 7,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_5fce3e4ef343e46d85a5121b",
"inchikey": "HYVBEQMWVHAWCL-UHFFFAOYSA-N",
"smiles": "Cc1c(F)cccc1Cc1c(C(=O)N2CCNCC2)c2cc(Br)ccn2c1-c1ccccc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "13377",
"routeId": "sa_4d1fa02229fa2e97372fe2b9",
"moleculeId": "sa_5fce3e4ef343e46d85a5121b",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_5fce3e4ef343e46d85a5121b",
"inchikey": "HYVBEQMWVHAWCL-UHFFFAOYSA-N",
"smiles": "Cc1c(F)cccc1Cc1c(C(=O)N2CCNCC2)c2cc(Br)ccn2c1-c1ccccc1"
},
"smiles": "Cc1c(F)cccc1Cc1c(C(=O)N2CCNCC2)c2cc(Br)ccn2c1-c1ccccc1",
"reactionStepId": "sa_24d6259ffa1f831d0d4fe372",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US08415336B2;0235;1306307\",\"rsmi\":\"CC(C)(C)OC(=O)[N:26]1[CH2:25][CH2:24][N:23]([C:21]([c:20]2[c:5]([CH2:4][c:3]3[c:2]([CH3:1])[c:32]([F:33])[cH:31][cH:30][cH:29]3)[c:6](-[c:7]3[cH:8][cH:9][cH:10][cH:11][cH:12]3)[n:13]3[cH:14][cH:15][c:16]([Br:17])[cH:18][c:19]32)=[O:22])[CH2:28][CH2:27]1>ClCCl.O=C(O)C(F)(F)F>[CH3:1][c:2]1[c:3]([CH2:4][c:5]2[c:6](-[c:7]3[cH:8][cH:9][cH:10][cH:11][cH:12]3)[n:13]3[cH:14][cH:15][c:16]([Br:17])[cH:18][c:19]3[c:20]2[C:21](=[O:22])[N:23]2[CH2:24][CH2:25][NH:26][CH2:27][CH2:28]2)[cH:29][cH:30][cH:31][c:32]1[F:33]\"},\"mapped_reaction_smiles\":\"CC(C)(C)OC(=O)[N:26]1[CH2:25][CH2:24][N:23]([C:21]([c:20]2[c:5]([CH2:4][c:3]3[c:2]([CH3:1])[c:32]([F:33])[cH:31][cH:30][cH:29]3)[c:6](-[c:7]3[cH:8][cH:9][cH:10][cH:11][cH:12]3)[n:13]3[cH:14][cH:15][c:16]([Br:17])[cH:18][c:19]32)=[O:22])[CH2:28][CH2:27]1>ClCCl.O=C(O)C(F)(F)F>[CH3:1][c:2]1[c:3]([CH2:4][c:5]2[c:6](-[c:7]3[cH:8][cH:9][cH:10][cH:11][cH:12]3)[n:13]3[cH:14][cH:15][c:16]([Br:17])[cH:18][c:19]3[c:20]2[C:21](=[O:22])[N:23]2[CH2:24][CH2:25][NH:26][CH2:27][CH2:28]2)[cH:29][cH:30][cH:31][c:32]1[F:33]\"}",
"reactionStep": {
"id": "sa_24d6259ffa1f831d0d4fe372",
"reactionHash": "338514db74e7eb79e1e9ad2a90b847ce4e97f9f8904514ddf6c1ac7122c104ad"
},
"children": [
{
"id": "13378",
"routeId": "sa_4d1fa02229fa2e97372fe2b9",
"moleculeId": "sa_08def983985cdf864e56cc4c",
"parentId": "13377",
"isLeaf": false,
"molecule": {
"id": "sa_08def983985cdf864e56cc4c",
"inchikey": "BZGQHDPFHXLNFJ-UHFFFAOYSA-N",
"smiles": "Cc1c(F)cccc1Cc1c(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)c2cc(Br)ccn2c1-c1ccccc1"
},
"smiles": "Cc1c(F)cccc1Cc1c(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)c2cc(Br)ccn2c1-c1ccccc1",
"reactionStepId": "sa_68b4f954b894fd10fb3786a8",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US08415336B2;0233;1306306\",\"rsmi\":\"O[C:21]([c:20]1[c:5]([CH2:4][c:3]2[c:2]([CH3:1])[c:39]([F:40])[cH:38][cH:37][cH:36]2)[c:6](-[c:7]2[cH:8][cH:9][cH:10][cH:11][cH:12]2)[n:13]2[cH:14][cH:15][c:16]([Br:17])[cH:18][c:19]21)=[O:22].[NH:23]1[CH2:24][CH2:25][N:26]([C:27](=[O:28])[O:29][C:30]([CH3:31])([CH3:32])[CH3:33])[CH2:34][CH2:35]1>CCN=C=NCCCN(C)C.CN(C)C=O.CN1CCOCC1.Cl.On1nnc2ccccc21>[CH3:1][c:2]1[c:3]([CH2:4][c:5]2[c:6](-[c:7]3[cH:8][cH:9][cH:10][cH:11][cH:12]3)[n:13]3[cH:14][cH:15][c:16]([Br:17])[cH:18][c:19]3[c:20]2[C:21](=[O:22])[N:23]2[CH2:24][CH2:25][N:26]([C:27](=[O:28])[O:29][C:30]([CH3:31])([CH3:32])[CH3:33])[CH2:34][CH2:35]2)[cH:36][cH:37][cH:38][c:39]1[F:40]\"},\"mapped_reaction_smiles\":\"O[C:21]([c:20]1[c:5]([CH2:4][c:3]2[c:2]([CH3:1])[c:39]([F:40])[cH:38][cH:37][cH:36]2)[c:6](-[c:7]2[cH:8][cH:9][cH:10][cH:11][cH:12]2)[n:13]2[cH:14][cH:15][c:16]([Br:17])[cH:18][c:19]21)=[O:22].[NH:23]1[CH2:24][CH2:25][N:26]([C:27](=[O:28])[O:29][C:30]([CH3:31])([CH3:32])[CH3:33])[CH2:34][CH2:35]1>CCN=C=NCCCN(C)C.CN(C)C=O.CN1CCOCC1.Cl.On1nnc2ccccc21>[CH3:1][c:2]1[c:3]([CH2:4][c:5]2[c:6](-[c:7]3[cH:8][cH:9][cH:10][cH:11][cH:12]3)[n:13]3[cH:14][cH:15][c:16]([Br:17])[cH:18][c:19]3[c:20]2[C:21](=[O:22])[N:23]2[CH2:24][CH2:25][N:26]([C:27](=[O:28])[O:29][C:30]([CH3:31])([CH3:32])[CH3:33])[CH2:34][CH2:35]2)[cH:36][cH:37][cH:38][c:39]1[F:40]\"}",
"reactionStep": {
"id": "sa_68b4f954b894fd10fb3786a8",
"reactionHash": "65e5f7a6258cd31cb754404aa80923494f63e2930371bb4fab2767add8d06efd"
},
"children": [
{
"id": "13379",
"routeId": "sa_4d1fa02229fa2e97372fe2b9",
"moleculeId": "sa_04c50a88932aa2c9d9b979b4",
"parentId": "13378",
"isLeaf": true,
"molecule": {
"id": "sa_04c50a88932aa2c9d9b979b4",
"inchikey": "CWXPZXBSDSIRCS-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCNCC1"
},
"smiles": "CC(C)(C)OC(=O)N1CCNCC1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "13380",
"routeId": "sa_4d1fa02229fa2e97372fe2b9",
"moleculeId": "sa_7b0a7a459f1c18965b209763",
"parentId": "13378",
"isLeaf": false,
"molecule": {
"id": "sa_7b0a7a459f1c18965b209763",
"inchikey": "NOXQNKFXPUMQAB-UHFFFAOYSA-N",
"smiles": "Cc1c(F)cccc1Cc1c(C(=O)O)c2cc(Br)ccn2c1-c1ccccc1"
},
"smiles": "Cc1c(F)cccc1Cc1c(C(=O)O)c2cc(Br)ccn2c1-c1ccccc1",
"reactionStepId": "sa_230b85ba29b58c0ab61a1a75",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US08415336B2;0231;1306305\",\"rsmi\":\"C[O:23][C:21]([c:20]1[c:5]([CH2:4][c:3]2[c:2]([CH3:1])[c:27]([F:28])[cH:26][cH:25][cH:24]2)[c:6](-[c:7]2[cH:8][cH:9][cH:10][cH:11][cH:12]2)[n:13]2[cH:14][cH:15][c:16]([Br:17])[cH:18][c:19]21)=[O:22]>C1COCCO1.Cl.[Na+].O>[CH3:1][c:2]1[c:3]([CH2:4][c:5]2[c:6](-[c:7]3[cH:8][cH:9][cH:10][cH:11][cH:12]3)[n:13]3[cH:14][cH:15][c:16]([Br:17])[cH:18][c:19]3[c:20]2[C:21](=[O:22])[OH:23])[cH:24][cH:25][cH:26][c:27]1[F:28]\"},\"mapped_reaction_smiles\":\"C[O:23][C:21]([c:20]1[c:5]([CH2:4][c:3]2[c:2]([CH3:1])[c:27]([F:28])[cH:26][cH:25][cH:24]2)[c:6](-[c:7]2[cH:8][cH:9][cH:10][cH:11][cH:12]2)[n:13]2[cH:14][cH:15][c:16]([Br:17])[cH:18][c:19]21)=[O:22]>C1COCCO1.Cl.[Na+].O>[CH3:1][c:2]1[c:3]([CH2:4][c:5]2[c:6](-[c:7]3[cH:8][cH:9][cH:10][cH:11][cH:12]3)[n:13]3[cH:14][cH:15][c:16]([Br:17])[cH:18][c:19]3[c:20]2[C:21](=[O:22])[OH:23])[cH:24][cH:25][cH:26][c:27]1[F:28]\"}",
"reactionStep": {
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"reactionHash": "89f1211c5204efb2c156016345752c0b6887c83bb76e8858057ad166e8b58abc"
},
"children": [
{
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"routeId": "sa_4d1fa02229fa2e97372fe2b9",
"moleculeId": "sa_475bbae7fec41b5b8b2cc944",
"parentId": "13380",
"isLeaf": false,
"molecule": {
"id": "sa_475bbae7fec41b5b8b2cc944",
"inchikey": "ZVBVYUMGJBIFHZ-UHFFFAOYSA-N",
"smiles": "COC(=O)c1c(Cc2cccc(F)c2C)c(-c2ccccc2)n2ccc(Br)cc12"
},
"smiles": "COC(=O)c1c(Cc2cccc(F)c2C)c(-c2ccccc2)n2ccc(Br)cc12",
"reactionStepId": "sa_670ba2d8e9a6639252d90e08",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US08415336B2;0229;1306304\",\"rsmi\":\"Br[Br:9].[CH3:1][O:2][C:3](=[O:4])[c:5]1[c:6]2[cH:7][cH:8][cH:10][cH:11][n:12]2[c:13](-[c:14]2[cH:15][cH:16][cH:17][cH:18][cH:19]2)[c:20]1[CH2:21][c:22]1[c:23]([CH3:24])[c:25]([F:26])[cH:27][cH:28][cH:29]1>C1CCC2=NCCCN2CC1.ClC(Cl)Cl.c1ccccc1>[CH3:1][O:2][C:3](=[O:4])[c:5]1[c:6]2[cH:7][c:8]([Br:9])[cH:10][cH:11][n:12]2[c:13](-[c:14]2[cH:15][cH:16][cH:17][cH:18][cH:19]2)[c:20]1[CH2:21][c:22]1[c:23]([CH3:24])[c:25]([F:26])[cH:27][cH:28][cH:29]1\"},\"mapped_reaction_smiles\":\"Br[Br:9].[CH3:1][O:2][C:3](=[O:4])[c:5]1[c:6]2[cH:7][cH:8][cH:10][cH:11][n:12]2[c:13](-[c:14]2[cH:15][cH:16][cH:17][cH:18][cH:19]2)[c:20]1[CH2:21][c:22]1[c:23]([CH3:24])[c:25]([F:26])[cH:27][cH:28][cH:29]1>C1CCC2=NCCCN2CC1.ClC(Cl)Cl.c1ccccc1>[CH3:1][O:2][C:3](=[O:4])[c:5]1[c:6]2[cH:7][c:8]([Br:9])[cH:10][cH:11][n:12]2[c:13](-[c:14]2[cH:15][cH:16][cH:17][cH:18][cH:19]2)[c:20]1[CH2:21][c:22]1[c:23]([CH3:24])[c:25]([F:26])[cH:27][cH:28][cH:29]1\"}",
"reactionStep": {
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"reactionHash": "ca4d68165d6f03427b4583d59f9752548a9dbdd540ed379a0c56a73a61f743ec"
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"children": [
{
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"moleculeId": "sa_24211e89e565c162ea935f73",
"parentId": "13381",
"isLeaf": true,
"molecule": {
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"inchikey": "GDTBXPJZTBHREO-UHFFFAOYSA-N",
"smiles": "BrBr"
},
"smiles": "BrBr",
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},
{
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"molecule": {
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},
"smiles": "COC(=O)c1c(Cc2cccc(F)c2C)c(-c2ccccc2)n2ccccc12",
"reactionStepId": "sa_6034e0c3201452e92ecfc47c",
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"metadata": "{\"annotations\":{\"ID\":\"US08415336B2;0219;1306300\",\"rsmi\":\"I[c:13]1[cH:14][cH:15][cH:16][cH:17][cH:18]1.[CH3:1][O:2][C:3](=[O:4])[c:5]1[c:6]2[cH:7][cH:8][cH:9][cH:10][n:11]2[cH:12][c:19]1[CH2:20][c:21]1[c:22]([CH3:23])[c:24]([F:25])[cH:26][cH:27][cH:28]1>CC(=O)O.CN1CCCC1=O.ClCCl.Cl[Pd](Cl)([PH](c1ccccc1)(c1ccccc1)c1ccccc1)[PH](c1ccccc1)(c1ccccc1)c1ccccc1.O.[K+]>[CH3:1][O:2][C:3](=[O:4])[c:5]1[c:6]2[cH:7][cH:8][cH:9][cH:10][n:11]2[c:12](-[c:13]2[cH:14][cH:15][cH:16][cH:17][cH:18]2)[c:19]1[CH2:20][c:21]1[c:22]([CH3:23])[c:24]([F:25])[cH:26][cH:27][cH:28]1\"},\"mapped_reaction_smiles\":\"I[c:13]1[cH:14][cH:15][cH:16][cH:17][cH:18]1.[CH3:1][O:2][C:3](=[O:4])[c:5]1[c:6]2[cH:7][cH:8][cH:9][cH:10][n:11]2[cH:12][c:19]1[CH2:20][c:21]1[c:22]([CH3:23])[c:24]([F:25])[cH:26][cH:27][cH:28]1>CC(=O)O.CN1CCCC1=O.ClCCl.Cl[Pd](Cl)([PH](c1ccccc1)(c1ccccc1)c1ccccc1)[PH](c1ccccc1)(c1ccccc1)c1ccccc1.O.[K+]>[CH3:1][O:2][C:3](=[O:4])[c:5]1[c:6]2[cH:7][cH:8][cH:9][cH:10][n:11]2[c:12](-[c:13]2[cH:14][cH:15][cH:16][cH:17][cH:18]2)[c:19]1[CH2:20][c:21]1[c:22]([CH3:23])[c:24]([F:25])[cH:26][cH:27][cH:28]1\"}",
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"metadata": "{\"annotations\":{\"ID\":\"US08415336B2;0217;1306299\",\"rsmi\":\"O=[C:13]([CH2:12]Br)[CH2:14][c:15]1[c:16]([CH3:17])[c:18]([F:19])[cH:20][cH:21][cH:22]1.[CH3:1][O:2][C:3](=[O:4])[CH2:5][c:6]1[cH:7][cH:8][cH:9][cH:10][n:11]1>CCC(C)=O.O=C(O)O.[Na+]>[CH3:1][O:2][C:3](=[O:4])[c:5]1[c:6]2[cH:7][cH:8][cH:9][cH:10][n:11]2[cH:12][c:13]1[CH2:14][c:15]1[c:16]([CH3:17])[c:18]([F:19])[cH:20][cH:21][cH:22]1\"},\"mapped_reaction_smiles\":\"O=[C:13]([CH2:12]Br)[CH2:14][c:15]1[c:16]([CH3:17])[c:18]([F:19])[cH:20][cH:21][cH:22]1.[CH3:1][O:2][C:3](=[O:4])[CH2:5][c:6]1[cH:7][cH:8][cH:9][cH:10][n:11]1>CCC(C)=O.O=C(O)O.[Na+]>[CH3:1][O:2][C:3](=[O:4])[c:5]1[c:6]2[cH:7][cH:8][cH:9][cH:10][n:11]2[cH:12][c:13]1[CH2:14][c:15]1[c:16]([CH3:17])[c:18]([F:19])[cH:20][cH:21][cH:22]1\"}",
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"molecule": {
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"smiles": "COC(=O)Cc1ccccn1"
},
"smiles": "COC(=O)Cc1ccccn1",
"reactionStepId": null,
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{
"id": "13386",
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"molecule": {
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"inchikey": "QQNYCPZCHJXOHH-UHFFFAOYSA-N",
"smiles": "Cc1c(F)cccc1CC(=O)CBr"
},
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