Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1cc(-c2cc(CN(c3ccc(SC)cc3)C3CCN(C(=O)OC(C)(C)C)CC3)ccn2)cc(OC)c1OC
InChiKey
QYXHGGPXWQEEQF-UHFFFAOYSA-N
Route Content Hash
91594fd63b39cf8a3f5bbf36f9a81ec0d7e508990bdeff099b7e100919bfb0c3
Route Signature
b7887b7acff4c3c4a920fa94e275867718e024758d9fcb45d13c79c051ff6769
Synthesis route with 4 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc082l020b5iddxdg3ei26",
"signature": "b7887b7acff4c3c4a920fa94e275867718e024758d9fcb45d13c79c051ff6769",
"contentHash": "91594fd63b39cf8a3f5bbf36f9a81ec0d7e508990bdeff099b7e100919bfb0c3",
"length": 4,
"isConvergent": true
},
"target": {
"id": "cmisc082k020a5iddeavilnws",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-01336",
"moleculeId": "gp4htk91cstpl7b90ghuz0ii",
"routeLength": 4,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "gp4htk91cstpl7b90ghuz0ii",
"inchikey": "QYXHGGPXWQEEQF-UHFFFAOYSA-N",
"smiles": "COc1cc(-c2cc(CN(c3ccc(SC)cc3)C3CCN(C(=O)OC(C)(C)C)CC3)ccn2)cc(OC)c1OC"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc082l020c5iddge1hs6q3",
"routeId": "cmisc082l020b5iddxdg3ei26",
"moleculeId": "gp4htk91cstpl7b90ghuz0ii",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20050176764A1;0848;274061\",\"rsmi\":\"Cl[CH2:11][c:10]1[cH:9][cH:8][n:7][c:6](-[c:5]2[cH:4][c:3]([O:2][CH3:1])[c:39]([O:40][CH3:41])[c:36]([O:37][CH3:38])[cH:35]2)[cH:34]1.[NH:12]([c:13]1[cH:14][cH:15][c:16]([S:17][CH3:18])[cH:19][cH:20]1)[CH:21]1[CH2:22][CH2:23][N:24]([C:25](=[O:26])[O:27][C:28]([CH3:29])([CH3:30])[CH3:31])[CH2:32][CH2:33]1>>[CH3:1][O:2][c:3]1[cH:4][c:5](-[c:6]2[n:7][cH:8][cH:9][c:10]([CH2:11][N:12]([c:13]3[cH:14][cH:15][c:16]([S:17][CH3:18])[cH:19][cH:20]3)[CH:21]3[CH2:22][CH2:23][N:24]([C:25](=[O:26])[O:27][C:28]([CH3:29])([CH3:30])[CH3:31])[CH2:32][CH2:33]3)[cH:34]2)[cH:35][c:36]([O:37][CH3:38])[c:39]1[O:40][CH3:41]\"}",
"molecule": {
"id": "gp4htk91cstpl7b90ghuz0ii",
"inchikey": "QYXHGGPXWQEEQF-UHFFFAOYSA-N",
"smiles": "COc1cc(-c2cc(CN(c3ccc(SC)cc3)C3CCN(C(=O)OC(C)(C)C)CC3)ccn2)cc(OC)c1OC"
},
"children": [
{
"id": "cmisc082m020d5idd3xt36vqq",
"routeId": "cmisc082l020b5iddxdg3ei26",
"moleculeId": "fdamurpzqy4ykfo109anv3ck",
"parentId": "cmisc082l020c5iddge1hs6q3",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20050176764A1;0080;273950\",\"rsmi\":\"ClC(Cl)[Cl:12].O[CH2:11][c:10]1[cH:9][cH:8][n:7][c:6](-[c:5]2[cH:4][c:3]([O:2][CH3:1])[c:18]([O:19][CH3:20])[c:15]([O:16][CH3:17])[cH:14]2)[cH:13]1>Cl>[CH3:1][O:2][c:3]1[cH:4][c:5](-[c:6]2[n:7][cH:8][cH:9][c:10]([CH2:11][Cl:12])[cH:13]2)[cH:14][c:15]([O:16][CH3:17])[c:18]1[O:19][CH3:20]\"}",
"molecule": {
"id": "fdamurpzqy4ykfo109anv3ck",
"inchikey": "SBGHNDCBGPREJJ-UHFFFAOYSA-N",
"smiles": "COc1cc(-c2cc(CCl)ccn2)cc(OC)c1OC"
},
"children": [
{
"id": "cmisc082m020f5idds6nbdn5r",
"routeId": "cmisc082l020b5iddxdg3ei26",
"moleculeId": "t5dvckofqekyuf0yu0zzcou5",
"parentId": "cmisc082m020d5idd3xt36vqq",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20050176764A1;0076;273949\",\"rsmi\":\"CCO[C:11]([c:10]1[cH:9][cH:8][n:7][c:6](-[c:5]2[cH:4][c:3]([O:2][CH3:1])[c:18]([O:19][CH3:20])[c:15]([O:16][CH3:17])[cH:14]2)[cH:13]1)=[O:12]>C1CCOC1.O.O=S(=O)(O)O.[Al+3].[HH].[HH].[HH].[HH].[Li+].[Na+].[Na+]>[CH3:1][O:2][c:3]1[cH:4][c:5](-[c:6]2[n:7][cH:8][cH:9][c:10]([CH2:11][OH:12])[cH:13]2)[cH:14][c:15]([O:16][CH3:17])[c:18]1[O:19][CH3:20]\"}",
"molecule": {
"id": "t5dvckofqekyuf0yu0zzcou5",
"inchikey": "HXWUFXFGYHUGEF-UHFFFAOYSA-N",
"smiles": "COc1cc(-c2cc(CO)ccn2)cc(OC)c1OC"
},
"children": [
{
"id": "cmisc082m020j5iddsnbkquic",
"routeId": "cmisc082l020b5iddxdg3ei26",
"moleculeId": "dlzwp4pnnnz5xuhu1m5otqda",
"parentId": "cmisc082m020f5idds6nbdn5r",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20050176764A1;0072;273948\",\"rsmi\":\"Cl[c:8]1[cH:7][c:6]([C:4]([O:3][CH2:2][CH3:1])=[O:5])[cH:23][cH:22][n:21]1.OB(O)[c:9]1[cH:10][c:11]([O:12][CH3:13])[c:14]([O:15][CH3:16])[c:17]([O:18][CH3:19])[cH:20]1>C1CCOC1.CCOC(C)=O.Cc1ccccc1.O=C(O)O.[Na+].[Na+].[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[cH:7][c:8](-[c:9]2[cH:10][c:11]([O:12][CH3:13])[c:14]([O:15][CH3:16])[c:17]([O:18][CH3:19])[cH:20]2)[n:21][cH:22][cH:23]1\"}",
"molecule": {
"id": "dlzwp4pnnnz5xuhu1m5otqda",
"inchikey": "VZFJQRIDOLQYLN-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1ccnc(-c2cc(OC)c(OC)c(OC)c2)c1"
},
"children": [
{
"id": "cmisc082m020k5iddiplc0sab",
"routeId": "cmisc082l020b5iddxdg3ei26",
"moleculeId": "g81x5c2zsrvun9h9zp97rzui",
"parentId": "cmisc082m020j5iddsnbkquic",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "g81x5c2zsrvun9h9zp97rzui",
"inchikey": "IGRLNCOFYMWKBU-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1ccnc(Cl)c1"
},
"children": []
},
{
"id": "cmisc082n020l5iddpmrz8469",
"routeId": "cmisc082l020b5iddxdg3ei26",
"moleculeId": "yz6wimzrs58f33md9xuxz9q3",
"parentId": "cmisc082m020j5iddsnbkquic",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "yz6wimzrs58f33md9xuxz9q3",
"inchikey": "RULQUTYJXDLRFL-UHFFFAOYSA-N",
"smiles": "COc1cc(B(O)O)cc(OC)c1OC"
},
"children": []
}
]
}
]
},
{
"id": "cmisc082m020g5iddglhgmm0m",
"routeId": "cmisc082l020b5iddxdg3ei26",
"moleculeId": "b8rqqw7bue6nnhx5lmzs968w",
"parentId": "cmisc082m020d5idd3xt36vqq",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "b8rqqw7bue6nnhx5lmzs968w",
"inchikey": "HEDRZPFGACZZDS-UHFFFAOYSA-N",
"smiles": "ClC(Cl)Cl"
},
"children": []
}
]
},
{
"id": "cmisc082m020e5idda83n2gxw",
"routeId": "cmisc082l020b5iddxdg3ei26",
"moleculeId": "ucsu4szwygu1uhbpfv7b01ek",
"parentId": "cmisc082l020c5iddge1hs6q3",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20050176764A1;0844;274060\",\"rsmi\":\"O=[C:8]1[CH2:9][CH2:10][N:11]([C:12](=[O:13])[O:14][C:15]([CH3:16])([CH3:17])[CH3:18])[CH2:19][CH2:20]1.[CH3:1][S:2][c:3]1[cH:4][cH:5][c:6]([NH2:7])[cH:21][cH:22]1>>[CH3:1][S:2][c:3]1[cH:4][cH:5][c:6]([NH:7][CH:8]2[CH2:9][CH2:10][N:11]([C:12](=[O:13])[O:14][C:15]([CH3:16])([CH3:17])[CH3:18])[CH2:19][CH2:20]2)[cH:21][cH:22]1\"}",
"molecule": {
"id": "ucsu4szwygu1uhbpfv7b01ek",
"inchikey": "AJJXCPOSNVIOND-UHFFFAOYSA-N",
"smiles": "CSc1ccc(NC2CCN(C(=O)OC(C)(C)C)CC2)cc1"
},
"children": [
{
"id": "cmisc082m020h5idd2mnhq1k2",
"routeId": "cmisc082l020b5iddxdg3ei26",
"moleculeId": "tg4wct363kt2a9sqmp9ecixu",
"parentId": "cmisc082m020e5idda83n2gxw",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "tg4wct363kt2a9sqmp9ecixu",
"inchikey": "ROUYFJUVMYHXFJ-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCC(=O)CC1"
},
"children": []
},
{
"id": "cmisc082m020i5iddmbdrqtgv",
"routeId": "cmisc082l020b5iddxdg3ei26",
"moleculeId": "of1m2job0efxteoktvqmhmr7",
"parentId": "cmisc082m020e5idda83n2gxw",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "of1m2job0efxteoktvqmhmr7",
"inchikey": "YKFROQCFVXOUPW-UHFFFAOYSA-N",
"smiles": "CSc1ccc(N)cc1"
},
"children": []
}
]
}
]
}
}