Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc(C#N)c(-c4c[nH]c5ccccc45)n3)C2)cc1
InChiKey
OTOAQEQEVFAIEG-NPOAWEEOSA-N
Route Content Hash
485f52df433b2180540d1242d2facc4bbc18f45327b53f87fc0b5361c639ac59
Route Signature
4f58e0c3d70111d50cac6c0226676147f2d1e72e26f9b932b7275a6edc256051
Synthesis route with 4 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0abu01lj7qddnhbp7u4f",
"signature": "4f58e0c3d70111d50cac6c0226676147f2d1e72e26f9b932b7275a6edc256051",
"contentHash": "485f52df433b2180540d1242d2facc4bbc18f45327b53f87fc0b5361c639ac59",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisc0abu01li7qddszjprbug",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-03426",
"moleculeId": "jvhsuyrg6ijdl7ugs9m0gve6",
"routeLength": 4,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "jvhsuyrg6ijdl7ugs9m0gve6",
"inchikey": "OTOAQEQEVFAIEG-NPOAWEEOSA-N",
"smiles": "CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc(C#N)c(-c4c[nH]c5ccccc45)n3)C2)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0abv01lk7qddkcxkqys8",
"routeId": "cmisc0abu01lj7qddnhbp7u4f",
"moleculeId": "jvhsuyrg6ijdl7ugs9m0gve6",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160264552A1;0266;1933123\",\"rsmi\":\"Cl[C:7](/[CH:6]=[CH:5]/[CH2:4]Br)=[O:8].[CH3:1][NH:2][CH3:3].[NH2:9][c:10]1[cH:11][cH:12][c:13]([C:14](=[O:15])[N:16]2[CH2:17][CH2:18][C@@H:19]([NH:20][c:21]3[n:22][cH:23][c:24]([C:25]#[N:26])[c:27](-[c:28]4[cH:29][nH:30][c:31]5[cH:32][cH:33][cH:34][cH:35][c:36]45)[n:37]3)[CH2:38]2)[cH:39][cH:40]1>C1CCOC1>[CH3:1][N:2]([CH3:3])[CH2:4]/[CH:5]=[CH:6]/[C:7](=[O:8])[NH:9][c:10]1[cH:11][cH:12][c:13]([C:14](=[O:15])[N:16]2[CH2:17][CH2:18][C@@H:19]([NH:20][c:21]3[n:22][cH:23][c:24]([C:25]#[N:26])[c:27](-[c:28]4[cH:29][nH:30][c:31]5[cH:32][cH:33][cH:34][cH:35][c:36]45)[n:37]3)[CH2:38]2)[cH:39][cH:40]1\"}",
"molecule": {
"id": "jvhsuyrg6ijdl7ugs9m0gve6",
"inchikey": "OTOAQEQEVFAIEG-NPOAWEEOSA-N",
"smiles": "CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc(C#N)c(-c4c[nH]c5ccccc45)n3)C2)cc1"
},
"children": [
{
"id": "cmisc0abv01ll7qdd9pykotw8",
"routeId": "cmisc0abu01lj7qddnhbp7u4f",
"moleculeId": "ac0rh1ixvg9pvhnkqh15ypzp",
"parentId": "cmisc0abv01lk7qddkcxkqys8",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ac0rh1ixvg9pvhnkqh15ypzp",
"inchikey": "ROSDSFDQCJNGOL-UHFFFAOYSA-N",
"smiles": "CNC"
},
"children": []
},
{
"id": "cmisc0abv01lm7qddrcmyq3jn",
"routeId": "cmisc0abu01lj7qddnhbp7u4f",
"moleculeId": "r1ghv1c5osjrwxkyezbcqbaw",
"parentId": "cmisc0abv01lk7qddkcxkqys8",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160264552A1;0264;1933122\",\"rsmi\":\"O=S(=O)(c1ccccc1)[n:26]1[cH:25][c:24](-[c:23]2[c:3]([C:2]#[N:1])[cH:4][n:5][c:6]([NH:7][C@@H:8]3[CH2:9][CH2:10][N:11]([C:12](=[O:13])[c:14]4[cH:15][cH:16][c:17]([NH2:18])[cH:19][cH:20]4)[CH2:21]3)[n:22]2)[c:32]2[c:27]1[cH:28][cH:29][cH:30][cH:31]2>C1COCCO1.[Na+].O>[N:1]#[C:2][c:3]1[cH:4][n:5][c:6]([NH:7][C@@H:8]2[CH2:9][CH2:10][N:11]([C:12](=[O:13])[c:14]3[cH:15][cH:16][c:17]([NH2:18])[cH:19][cH:20]3)[CH2:21]2)[n:22][c:23]1-[c:24]1[cH:25][nH:26][c:27]2[cH:28][cH:29][cH:30][cH:31][c:32]12\"}",
"molecule": {
"id": "r1ghv1c5osjrwxkyezbcqbaw",
"inchikey": "KIOWBIOIAZOJFX-GOSISDBHSA-N",
"smiles": "N#Cc1cnc(N[C@@H]2CCN(C(=O)c3ccc(N)cc3)C2)nc1-c1c[nH]c2ccccc12"
},
"children": [
{
"id": "cmisc0abv01lo7qdd9n7iyrc5",
"routeId": "cmisc0abu01lj7qddnhbp7u4f",
"moleculeId": "algzrokt6pq4rs9g0ain1j52",
"parentId": "cmisc0abv01lm7qddrcmyq3jn",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160264552A1;0262;1933121\",\"rsmi\":\"Cl[c:3]1[cH:4][n:5][c:6]([NH:7][C@@H:8]2[CH2:9][CH2:10][N:11]([C:12](=[O:13])[c:14]3[cH:15][cH:16][c:17]([NH2:18])[cH:19][cH:20]3)[CH2:21]2)[n:22][c:23]1-[c:24]1[cH:25][n:26]([S:27](=[O:28])(=[O:29])[c:30]2[cH:31][cH:32][cH:33][cH:34][cH:35]2)[c:36]2[cH:37][cH:38][cH:39][cH:40][c:41]12.[N:1]#[CH:2]>CC(=O)N(C)C.CC(C)c1cc(C(C)C)c(-c2ccccc2P(C2CCCCC2)C2CCCCC2)c(C(C)C)c1.CCOC(C)=O.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.C#N.[Pd].[Pd].[Zn+2].[Zn]>[N:1]#[C:2][c:3]1[cH:4][n:5][c:6]([NH:7][C@@H:8]2[CH2:9][CH2:10][N:11]([C:12](=[O:13])[c:14]3[cH:15][cH:16][c:17]([NH2:18])[cH:19][cH:20]3)[CH2:21]2)[n:22][c:23]1-[c:24]1[cH:25][n:26]([S:27](=[O:28])(=[O:29])[c:30]2[cH:31][cH:32][cH:33][cH:34][cH:35]2)[c:36]2[cH:37][cH:38][cH:39][cH:40][c:41]12\"}",
"molecule": {
"id": "algzrokt6pq4rs9g0ain1j52",
"inchikey": "XLQWQKYILSAFOQ-HSZRJFAPSA-N",
"smiles": "N#Cc1cnc(N[C@@H]2CCN(C(=O)c3ccc(N)cc3)C2)nc1-c1cn(S(=O)(=O)c2ccccc2)c2ccccc12"
},
"children": [
{
"id": "cmisc0abv01lp7qddasbqkf2d",
"routeId": "cmisc0abu01lj7qddnhbp7u4f",
"moleculeId": "uv4qslbqo8dw8dzw5wytn3fr",
"parentId": "cmisc0abv01lo7qdd9n7iyrc5",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "uv4qslbqo8dw8dzw5wytn3fr",
"inchikey": "LELOWRISYMNNSU-UHFFFAOYSA-N",
"smiles": "C#N"
},
"children": []
},
{
"id": "cmisc0abv01lq7qdda1dsvuf2",
"routeId": "cmisc0abu01lj7qddnhbp7u4f",
"moleculeId": "vsfy5vqrnhwpkez56kb6vfy9",
"parentId": "cmisc0abv01lo7qdd9n7iyrc5",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160264552A1;0256;1933119\",\"rsmi\":\"CC(C)(C)OC(=O)[NH:1][c:2]1[cH:3][cH:4][c:5]([C:6](=[O:7])[N:8]2[CH2:9][CH2:10][C@@H:11]([NH:12][c:13]3[n:14][cH:15][c:16]([Cl:17])[c:18](-[c:19]4[cH:20][n:21]([S:22](=[O:23])(=[O:24])[c:25]5[cH:26][cH:27][cH:28][cH:29][cH:30]5)[c:31]5[cH:32][cH:33][cH:34][cH:35][c:36]45)[n:37]3)[CH2:38]2)[cH:39][cH:40]1>ClCCl.O=C(O)C(F)(F)F>[NH2:1][c:2]1[cH:3][cH:4][c:5]([C:6](=[O:7])[N:8]2[CH2:9][CH2:10][C@@H:11]([NH:12][c:13]3[n:14][cH:15][c:16]([Cl:17])[c:18](-[c:19]4[cH:20][n:21]([S:22](=[O:23])(=[O:24])[c:25]5[cH:26][cH:27][cH:28][cH:29][cH:30]5)[c:31]5[cH:32][cH:33][cH:34][cH:35][c:36]45)[n:37]3)[CH2:38]2)[cH:39][cH:40]1\"}",
"molecule": {
"id": "vsfy5vqrnhwpkez56kb6vfy9",
"inchikey": "CYJQONHREVEMKF-OAQYLSRUSA-N",
"smiles": "Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc(Cl)c(-c4cn(S(=O)(=O)c5ccccc5)c5ccccc45)n3)C2)cc1"
},
"children": [
{
"id": "cmisc0abw01lr7qddfpcn4hre",
"routeId": "cmisc0abu01lj7qddnhbp7u4f",
"moleculeId": "hz1gjcees9ontbjzyd3344w7",
"parentId": "cmisc0abv01lq7qdda1dsvuf2",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "hz1gjcees9ontbjzyd3344w7",
"inchikey": "WCLFBNXSNKTLPG-XMMPIXPASA-N",
"smiles": "CC(C)(C)OC(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc(Cl)c(-c4cn(S(=O)(=O)c5ccccc5)c5ccccc45)n3)C2)cc1"
},
"children": []
}
]
}
]
}
]
},
{
"id": "cmisc0abv01ln7qddpk0dv5a4",
"routeId": "cmisc0abu01lj7qddnhbp7u4f",
"moleculeId": "lda4pl4ql6xggmtnup750676",
"parentId": "cmisc0abv01lk7qddkcxkqys8",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "lda4pl4ql6xggmtnup750676",
"inchikey": "ACFFAMJSFZINGL-OWOJBTEDSA-N",
"smiles": "O=C(Cl)/C=C/CBr"
},
"children": []
}
]
}
}