Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Nc1ccccc1-c1nc(-c2ccccc2)cs1
InChiKey
PYGAMZBHQDEFJR-UHFFFAOYSA-N
Route Signature
c7306e382288f7030a9e5260f05e2012e6b00c3252ea7f283afcedad4393febe
Synthesis route with 3 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_45685272ee60845fbf2c088c",
"signature": "c7306e382288f7030a9e5260f05e2012e6b00c3252ea7f283afcedad4393febe",
"contentHash": "3c4f23e3a1083cffe536103cf27ffbcc3fca7044c6685f653485d011ae6a332e",
"length": 3,
"isConvergent": false
},
"target": {
"id": "sa_19d9c4a8728210a9523a459d",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-08643",
"moleculeId": "sa_7f840bc3ca023b3ac4015fbb",
"smiles": "Nc1ccccc1-c1nc(-c2ccccc2)cs1",
"routeLength": 3,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_7f840bc3ca023b3ac4015fbb",
"inchikey": "PYGAMZBHQDEFJR-UHFFFAOYSA-N",
"smiles": "Nc1ccccc1-c1nc(-c2ccccc2)cs1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "16450",
"routeId": "sa_45685272ee60845fbf2c088c",
"moleculeId": "sa_7f840bc3ca023b3ac4015fbb",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_7f840bc3ca023b3ac4015fbb",
"inchikey": "PYGAMZBHQDEFJR-UHFFFAOYSA-N",
"smiles": "Nc1ccccc1-c1nc(-c2ccccc2)cs1"
},
"smiles": "Nc1ccccc1-c1nc(-c2ccccc2)cs1",
"reactionStepId": "sa_25452c05145adb659e3a9277",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20110039847A1;0301;1014935\",\"rsmi\":\"O=[N+:1]([O-])[c:2]1[c:3](-[c:4]2[n:5][c:6](-[c:7]3[cH:8][cH:9][cH:10][cH:11][cH:12]3)[cH:13][s:14]2)[cH:15][cH:16][cH:17][cH:18]1>CO.[Ni]>[NH2:1][c:2]1[c:3](-[c:4]2[n:5][c:6](-[c:7]3[cH:8][cH:9][cH:10][cH:11][cH:12]3)[cH:13][s:14]2)[cH:15][cH:16][cH:17][cH:18]1\"},\"mapped_reaction_smiles\":\"O=[N+:1]([O-])[c:2]1[c:3](-[c:4]2[n:5][c:6](-[c:7]3[cH:8][cH:9][cH:10][cH:11][cH:12]3)[cH:13][s:14]2)[cH:15][cH:16][cH:17][cH:18]1>CO.[Ni]>[NH2:1][c:2]1[c:3](-[c:4]2[n:5][c:6](-[c:7]3[cH:8][cH:9][cH:10][cH:11][cH:12]3)[cH:13][s:14]2)[cH:15][cH:16][cH:17][cH:18]1\"}",
"reactionStep": {
"id": "sa_25452c05145adb659e3a9277",
"reactionHash": "cf1e1426967be5e9c38a49f0fe5b6c1dcd0ee2e426d362a044830d73a2c1b3fd"
},
"children": [
{
"id": "16451",
"routeId": "sa_45685272ee60845fbf2c088c",
"moleculeId": "sa_e24d98840ff8ec5d604d6670",
"parentId": "16450",
"isLeaf": false,
"molecule": {
"id": "sa_e24d98840ff8ec5d604d6670",
"inchikey": "NTRMFTZCCMQXAV-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1ccccc1-c1nc(-c2ccccc2)cs1"
},
"smiles": "O=[N+]([O-])c1ccccc1-c1nc(-c2ccccc2)cs1",
"reactionStepId": "sa_d9c1904f2341d64e5d5afcf6",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20110039847A1;0300;1014934\",\"rsmi\":\"O=[C:8]([c:9]1[cH:10][cH:11][cH:12][cH:13][cH:14]1)[CH2:15]Br.[O:1]=[N+:2]([O-:3])[c:4]1[c:5]([C:6]([NH2:7])=[S:16])[cH:17][cH:18][cH:19][cH:20]1>CCO.CCOC(C)=O>[O:1]=[N+:2]([O-:3])[c:4]1[c:5](-[c:6]2[n:7][c:8](-[c:9]3[cH:10][cH:11][cH:12][cH:13][cH:14]3)[cH:15][s:16]2)[cH:17][cH:18][cH:19][cH:20]1\"},\"mapped_reaction_smiles\":\"O=[C:8]([c:9]1[cH:10][cH:11][cH:12][cH:13][cH:14]1)[CH2:15]Br.[O:1]=[N+:2]([O-:3])[c:4]1[c:5]([C:6]([NH2:7])=[S:16])[cH:17][cH:18][cH:19][cH:20]1>CCO.CCOC(C)=O>[O:1]=[N+:2]([O-:3])[c:4]1[c:5](-[c:6]2[n:7][c:8](-[c:9]3[cH:10][cH:11][cH:12][cH:13][cH:14]3)[cH:15][s:16]2)[cH:17][cH:18][cH:19][cH:20]1\"}",
"reactionStep": {
"id": "sa_d9c1904f2341d64e5d5afcf6",
"reactionHash": "66923b7f70a8fccc412a9da7caf57c06c1d68c1cbf9addea7b65b3663d3ffbe5"
},
"children": [
{
"id": "16452",
"routeId": "sa_45685272ee60845fbf2c088c",
"moleculeId": "sa_63acd154d5fa5824436878dd",
"parentId": "16451",
"isLeaf": true,
"molecule": {
"id": "sa_63acd154d5fa5824436878dd",
"inchikey": "LIGACIXOYTUXAW-UHFFFAOYSA-N",
"smiles": "O=C(CBr)c1ccccc1"
},
"smiles": "O=C(CBr)c1ccccc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "16453",
"routeId": "sa_45685272ee60845fbf2c088c",
"moleculeId": "sa_8e02fa309dd3bbdaf998cf42",
"parentId": "16451",
"isLeaf": false,
"molecule": {
"id": "sa_8e02fa309dd3bbdaf998cf42",
"inchikey": "YERIUXACOMCCJG-UHFFFAOYSA-N",
"smiles": "NC(=S)c1ccccc1[N+](=O)[O-]"
},
"smiles": "NC(=S)c1ccccc1[N+](=O)[O-]",
"reactionStepId": "sa_4177349a3d73568f1cd061dc",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20110039847A1;0299;1014933\",\"rsmi\":\"COc1ccc(P2(=S)SP(c3ccc(OC)cc3)(=[S:3])S2)cc1.O=[C:2]([NH2:1])[c:4]1[c:5]([N+:6](=[O:7])[O-:8])[cH:9][cH:10][cH:11][cH:12]1>C1CCOC1>[NH2:1][C:2](=[S:3])[c:4]1[c:5]([N+:6](=[O:7])[O-:8])[cH:9][cH:10][cH:11][cH:12]1\"},\"mapped_reaction_smiles\":\"COc1ccc(P2(=S)SP(c3ccc(OC)cc3)(=[S:3])S2)cc1.O=[C:2]([NH2:1])[c:4]1[c:5]([N+:6](=[O:7])[O-:8])[cH:9][cH:10][cH:11][cH:12]1>C1CCOC1>[NH2:1][C:2](=[S:3])[c:4]1[c:5]([N+:6](=[O:7])[O-:8])[cH:9][cH:10][cH:11][cH:12]1\"}",
"reactionStep": {
"id": "sa_4177349a3d73568f1cd061dc",
"reactionHash": "9b73c9c0b36e8bee10c21086ddc3d44bacb42177b288861092dedca897d83ac1"
},
"children": [
{
"id": "16454",
"routeId": "sa_45685272ee60845fbf2c088c",
"moleculeId": "sa_fec89fa580d2d7c82276231c",
"parentId": "16453",
"isLeaf": true,
"molecule": {
"id": "sa_fec89fa580d2d7c82276231c",
"inchikey": "CFHGBZLNZZVTAY-UHFFFAOYSA-N",
"smiles": "COc1ccc(P2(=S)SP(=S)(c3ccc(OC)cc3)S2)cc1"
},
"smiles": "COc1ccc(P2(=S)SP(=S)(c3ccc(OC)cc3)S2)cc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "16455",
"routeId": "sa_45685272ee60845fbf2c088c",
"moleculeId": "sa_546ed4627c0346b7eaa656c0",
"parentId": "16453",
"isLeaf": true,
"molecule": {
"id": "sa_546ed4627c0346b7eaa656c0",
"inchikey": "KLGQWSOYKYFBTR-UHFFFAOYSA-N",
"smiles": "N=C(O)c1ccccc1[N+](=O)[O-]"
},
"smiles": "NC(=O)c1ccccc1[N+](=O)[O-]",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
}