Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Nc1nc2c(cc1C(=O)NCc1ccc(Oc3ccccc3)s1)CCC2
InChiKey
KEKKNJPFCHIXDZ-UHFFFAOYSA-N
Route Signature
d89622a09b2e5d5250f637841d5318ed76c77f3f57f8601664d8ee4297a3e81f
Synthesis route with 2 steps (convergent)
Route tree structure (JSON format)
{
"route": {
"id": "sa_0f565b42d7af39abde20cbb9",
"signature": "d89622a09b2e5d5250f637841d5318ed76c77f3f57f8601664d8ee4297a3e81f",
"contentHash": "97848e31878abd9258390200d67cc32c713e9d212340d333b7f9956519d6e17c",
"length": 2,
"isConvergent": true
},
"target": {
"id": "sa_8b9910ee7e12e4c83ad5ab55",
"benchmarkSetId": "3895c2909c53593560c5ba610abc7e6df80513dfd8624165c560451735097d36",
"targetId": "n5-08540",
"moleculeId": "sa_09cc9054fc7b402902ea092e",
"smiles": "Nc1nc2c(cc1C(=O)NCc1ccc(Oc3ccccc3)s1)CCC2",
"routeLength": 2,
"isConvergent": true,
"metadata": null,
"molecule": {
"id": "sa_09cc9054fc7b402902ea092e",
"inchikey": "KEKKNJPFCHIXDZ-UHFFFAOYSA-N",
"smiles": "Nc1nc2c(cc1C(=O)NCc1ccc(Oc3ccccc3)s1)CCC2"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "11929",
"routeId": "sa_0f565b42d7af39abde20cbb9",
"moleculeId": "sa_09cc9054fc7b402902ea092e",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_09cc9054fc7b402902ea092e",
"inchikey": "KEKKNJPFCHIXDZ-UHFFFAOYSA-N",
"smiles": "Nc1nc2c(cc1C(=O)NCc1ccc(Oc3ccccc3)s1)CCC2"
},
"smiles": "Nc1nc2c(cc1C(=O)NCc1ccc(Oc3ccccc3)s1)CCC2",
"reactionStepId": "sa_62e32c30ce7baf386f3c21c8",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US07932272B2;1475;1071484\",\"rsmi\":\"O[C:4]([c:3]1[c:2]([NH2:1])[n:26][c:25]2[c:21]([cH:20]1)[CH2:22][CH2:23][CH2:24]2)=[O:5].[NH2:6][CH2:7][c:8]1[cH:9][cH:10][c:11]([O:12][c:13]2[cH:14][cH:15][cH:16][cH:17][cH:18]2)[s:19]1>CCN(CC)CC.CN(C)C=O.CN(C)[P+](On1nnc2ccccc21)(N(C)C)N(C)C.F[PH](F)(F)(F)(F)F.O.Cl.[Na+]>[NH2:1][c:2]1[c:3]([C:4](=[O:5])[NH:6][CH2:7][c:8]2[cH:9][cH:10][c:11]([O:12][c:13]3[cH:14][cH:15][cH:16][cH:17][cH:18]3)[s:19]2)[cH:20][c:21]2[c:25]([n:26]1)[CH2:24][CH2:23][CH2:22]2\"},\"mapped_reaction_smiles\":\"O[C:4]([c:3]1[c:2]([NH2:1])[n:26][c:25]2[c:21]([cH:20]1)[CH2:22][CH2:23][CH2:24]2)=[O:5].[NH2:6][CH2:7][c:8]1[cH:9][cH:10][c:11]([O:12][c:13]2[cH:14][cH:15][cH:16][cH:17][cH:18]2)[s:19]1>CCN(CC)CC.CN(C)C=O.CN(C)[P+](On1nnc2ccccc21)(N(C)C)N(C)C.F[PH](F)(F)(F)(F)F.O.Cl.[Na+]>[NH2:1][c:2]1[c:3]([C:4](=[O:5])[NH:6][CH2:7][c:8]2[cH:9][cH:10][c:11]([O:12][c:13]3[cH:14][cH:15][cH:16][cH:17][cH:18]3)[s:19]2)[cH:20][c:21]2[c:25]([n:26]1)[CH2:24][CH2:23][CH2:22]2\"}",
"reactionStep": {
"id": "sa_62e32c30ce7baf386f3c21c8",
"reactionHash": "65a3740e7f321a12b72ba6078ac15513edb7742da2a71a54a166cfa7a5829e8d"
},
"children": [
{
"id": "11930",
"routeId": "sa_0f565b42d7af39abde20cbb9",
"moleculeId": "sa_e042c0f5ebcb24d465980d04",
"parentId": "11929",
"isLeaf": false,
"molecule": {
"id": "sa_e042c0f5ebcb24d465980d04",
"inchikey": "PMRJJSHCLCZUSH-UHFFFAOYSA-N",
"smiles": "Nc1nc2c(cc1C(=O)O)CCC2"
},
"smiles": "Nc1nc2c(cc1C(=O)O)CCC2",
"reactionStepId": "sa_ae12d0b8b9401a6735b77e97",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US07932272B2;0563;1071235\",\"rsmi\":\"CC[O:6][C:4]([c:3]1[c:2]([NH2:1])[n:13][c:12]2[c:8]([cH:7]1)[CH2:9][CH2:10][CH2:11]2)=[O:5]>CCO.Cl.[Na+].O>[NH2:1][c:2]1[c:3]([C:4](=[O:5])[OH:6])[cH:7][c:8]2[c:12]([n:13]1)[CH2:11][CH2:10][CH2:9]2\"},\"mapped_reaction_smiles\":\"CC[O:6][C:4]([c:3]1[c:2]([NH2:1])[n:13][c:12]2[c:8]([cH:7]1)[CH2:9][CH2:10][CH2:11]2)=[O:5]>CCO.Cl.[Na+].O>[NH2:1][c:2]1[c:3]([C:4](=[O:5])[OH:6])[cH:7][c:8]2[c:12]([n:13]1)[CH2:11][CH2:10][CH2:9]2\"}",
"reactionStep": {
"id": "sa_ae12d0b8b9401a6735b77e97",
"reactionHash": "fd40ffd50e1283d4beb7fac0eb7fbfb757ef3c5f5c58b3d1972820d8ffd98ace"
},
"children": [
{
"id": "11931",
"routeId": "sa_0f565b42d7af39abde20cbb9",
"moleculeId": "sa_b146c9ccdae69b7bfd443476",
"parentId": "11930",
"isLeaf": true,
"molecule": {
"id": "sa_b146c9ccdae69b7bfd443476",
"inchikey": "CIYMIKKUVCWXKU-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1cc2c(nc1N)CCC2"
},
"smiles": "CCOC(=O)c1cc2c(nc1N)CCC2",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "11932",
"routeId": "sa_0f565b42d7af39abde20cbb9",
"moleculeId": "sa_4f03e56b8ddb9a7bd2e11558",
"parentId": "11929",
"isLeaf": false,
"molecule": {
"id": "sa_4f03e56b8ddb9a7bd2e11558",
"inchikey": "ZPCIJXWCMBOREK-UHFFFAOYSA-N",
"smiles": "NCc1ccc(Oc2ccccc2)s1"
},
"smiles": "NCc1ccc(Oc2ccccc2)s1",
"reactionStepId": "sa_b5cb1307fd1c46f5ebb94a77",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US07932272B2;0768;1071325\",\"rsmi\":\"[N:1]#[C:2][c:3]1[cH:4][cH:5][c:6]([O:7][c:8]2[cH:9][cH:10][cH:11][cH:12][cH:13]2)[s:14]1>C1CCOC1.CCOC(C)=O.O.[Al+3].[HH].[HH].[HH].[HH].[Li+]>[NH2:1][CH2:2][c:3]1[cH:4][cH:5][c:6]([O:7][c:8]2[cH:9][cH:10][cH:11][cH:12][cH:13]2)[s:14]1\"},\"mapped_reaction_smiles\":\"[N:1]#[C:2][c:3]1[cH:4][cH:5][c:6]([O:7][c:8]2[cH:9][cH:10][cH:11][cH:12][cH:13]2)[s:14]1>C1CCOC1.CCOC(C)=O.O.[Al+3].[HH].[HH].[HH].[HH].[Li+]>[NH2:1][CH2:2][c:3]1[cH:4][cH:5][c:6]([O:7][c:8]2[cH:9][cH:10][cH:11][cH:12][cH:13]2)[s:14]1\"}",
"reactionStep": {
"id": "sa_b5cb1307fd1c46f5ebb94a77",
"reactionHash": "3af0517c59dc20b83189fc23d111130af2cbbe220560ff076f6d3c18a2c99397"
},
"children": [
{
"id": "11933",
"routeId": "sa_0f565b42d7af39abde20cbb9",
"moleculeId": "sa_286c5472ef86177861a836ff",
"parentId": "11932",
"isLeaf": true,
"molecule": {
"id": "sa_286c5472ef86177861a836ff",
"inchikey": "YMHQYQQZFQKWGE-UHFFFAOYSA-N",
"smiles": "N#Cc1ccc(Oc2ccccc2)s1"
},
"smiles": "N#Cc1ccc(Oc2ccccc2)s1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}