Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Fc1ccc(OC2CCN(c3nc4ccncc4nc3NC3CC(F)(F)C3)CC2)c(F)c1
InChiKey
QUGWZYHFQBITOA-UHFFFAOYSA-N
Route Signature
3b43c523a677fc96e19054cc10d8ffa2d409759577ac627b13e1675db00e6697
Synthesis route with 4 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_bd40042c9914e807ed805d14",
"signature": "3b43c523a677fc96e19054cc10d8ffa2d409759577ac627b13e1675db00e6697",
"contentHash": "753bfca0ac830faafce7631021d7e93e26a60ab82f5c9ed896e44a4639251bc0",
"length": 4,
"isConvergent": false
},
"target": {
"id": "sa_810665d5334845e580e3bf38",
"benchmarkSetId": "f925e688d731a0ad4e3aa6a505df094f6d3ca64ce3facc312bc5f64731921b33",
"targetId": "n5-05906",
"moleculeId": "sa_1c13145c27ae71c8732d15b8",
"smiles": "Fc1ccc(OC2CCN(c3nc4ccncc4nc3NC3CC(F)(F)C3)CC2)c(F)c1",
"routeLength": 4,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_1c13145c27ae71c8732d15b8",
"inchikey": "QUGWZYHFQBITOA-UHFFFAOYSA-N",
"smiles": "Fc1ccc(OC2CCN(c3nc4ccncc4nc3NC3CC(F)(F)C3)CC2)c(F)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 2
},
"rootNode": {
"id": "7821",
"routeId": "sa_bd40042c9914e807ed805d14",
"moleculeId": "sa_1c13145c27ae71c8732d15b8",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_1c13145c27ae71c8732d15b8",
"inchikey": "QUGWZYHFQBITOA-UHFFFAOYSA-N",
"smiles": "Fc1ccc(OC2CCN(c3nc4ccncc4nc3NC3CC(F)(F)C3)CC2)c(F)c1"
},
"smiles": "Fc1ccc(OC2CCN(c3nc4ccncc4nc3NC3CC(F)(F)C3)CC2)c(F)c1",
"reactionStepId": "sa_32f8095f5325f06f87045b38",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20150175602A1;0178;1713485\",\"rsmi\":\"Cl[c:13]1[c:12]([N:11]2[CH2:10][CH2:9][CH:8]([O:7][c:6]3[c:4]([F:5])[cH:3][c:2]([F:1])[cH:32][cH:31]3)[CH2:30][CH2:29]2)[n:28][c:27]2[c:22]([n:21]1)[cH:23][n:24][cH:25][cH:26]2.[NH2:14][CH:15]1[CH2:16][C:17]([F:18])([F:19])[CH2:20]1>CCN(C(C)C)C(C)C.CS(C)=O.Cl.O.F.[K+]>[F:1][c:2]1[cH:3][c:4]([F:5])[c:6]([O:7][CH:8]2[CH2:9][CH2:10][N:11]([c:12]3[c:13]([NH:14][CH:15]4[CH2:16][C:17]([F:18])([F:19])[CH2:20]4)[n:21][c:22]4[cH:23][n:24][cH:25][cH:26][c:27]4[n:28]3)[CH2:29][CH2:30]2)[cH:31][cH:32]1\"},\"mapped_reaction_smiles\":\"Cl[c:13]1[c:12]([N:11]2[CH2:10][CH2:9][CH:8]([O:7][c:6]3[c:4]([F:5])[cH:3][c:2]([F:1])[cH:32][cH:31]3)[CH2:30][CH2:29]2)[n:28][c:27]2[c:22]([n:21]1)[cH:23][n:24][cH:25][cH:26]2.[NH2:14][CH:15]1[CH2:16][C:17]([F:18])([F:19])[CH2:20]1>CCN(C(C)C)C(C)C.CS(C)=O.Cl.O.F.[K+]>[F:1][c:2]1[cH:3][c:4]([F:5])[c:6]([O:7][CH:8]2[CH2:9][CH2:10][N:11]([c:12]3[c:13]([NH:14][CH:15]4[CH2:16][C:17]([F:18])([F:19])[CH2:20]4)[n:21][c:22]4[cH:23][n:24][cH:25][cH:26][c:27]4[n:28]3)[CH2:29][CH2:30]2)[cH:31][cH:32]1\"}",
"reactionStep": {
"id": "sa_32f8095f5325f06f87045b38",
"reactionHash": "3b80544130c933e61df64b019e077a9d5e7a179d15898945695ed353928e7bc8"
},
"children": [
{
"id": "7822",
"routeId": "sa_bd40042c9914e807ed805d14",
"moleculeId": "sa_6734070a6155c4d5ce75a7c6",
"parentId": "7821",
"isLeaf": true,
"molecule": {
"id": "sa_6734070a6155c4d5ce75a7c6",
"inchikey": "RKATWUBDSJHPEV-UHFFFAOYSA-N",
"smiles": "NC1CC(F)(F)C1"
},
"smiles": "NC1CC(F)(F)C1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "7823",
"routeId": "sa_bd40042c9914e807ed805d14",
"moleculeId": "sa_251842cb4f77c31fabfc8dc0",
"parentId": "7821",
"isLeaf": false,
"molecule": {
"id": "sa_251842cb4f77c31fabfc8dc0",
"inchikey": "WPLUODBBIILLQG-UHFFFAOYSA-N",
"smiles": "Fc1ccc(OC2CCN(c3nc4ccncc4nc3Cl)CC2)c(F)c1"
},
"smiles": "Fc1ccc(OC2CCN(c3nc4ccncc4nc3Cl)CC2)c(F)c1",
"reactionStepId": "sa_e82e81da7f74527ebb953491",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20150175602A1;0166;1713479\",\"rsmi\":\"Cl[c:12]1[c:13]([Cl:14])[n:15][c:16]2[cH:17][n:18][cH:19][cH:20][c:21]2[n:22]1.[F:1][c:2]1[cH:3][c:4]([F:5])[c:6]([O:7][CH:8]2[CH2:9][CH2:10][NH:11][CH2:23][CH2:24]2)[cH:25][cH:26]1>CCN(C(C)C)C(C)C.Cl.ClCCl>[F:1][c:2]1[cH:3][c:4]([F:5])[c:6]([O:7][CH:8]2[CH2:9][CH2:10][N:11]([c:12]3[c:13]([Cl:14])[n:15][c:16]4[cH:17][n:18][cH:19][cH:20][c:21]4[n:22]3)[CH2:23][CH2:24]2)[cH:25][cH:26]1\"},\"mapped_reaction_smiles\":\"Cl[c:12]1[c:13]([Cl:14])[n:15][c:16]2[cH:17][n:18][cH:19][cH:20][c:21]2[n:22]1.[F:1][c:2]1[cH:3][c:4]([F:5])[c:6]([O:7][CH:8]2[CH2:9][CH2:10][NH:11][CH2:23][CH2:24]2)[cH:25][cH:26]1>CCN(C(C)C)C(C)C.Cl.ClCCl>[F:1][c:2]1[cH:3][c:4]([F:5])[c:6]([O:7][CH:8]2[CH2:9][CH2:10][N:11]([c:12]3[c:13]([Cl:14])[n:15][c:16]4[cH:17][n:18][cH:19][cH:20][c:21]4[n:22]3)[CH2:23][CH2:24]2)[cH:25][cH:26]1\"}",
"reactionStep": {
"id": "sa_e82e81da7f74527ebb953491",
"reactionHash": "f90b6c44d271067fc42c1ed29eb225e9d37c74a58f51a25a0cc0dbb2e08f737e"
},
"children": [
{
"id": "7824",
"routeId": "sa_bd40042c9914e807ed805d14",
"moleculeId": "sa_b723fd586baa71779c9e70cc",
"parentId": "7823",
"isLeaf": true,
"molecule": {
"id": "sa_b723fd586baa71779c9e70cc",
"inchikey": "GZTHKSLJDQQAGP-UHFFFAOYSA-N",
"smiles": "Clc1nc2ccncc2nc1Cl"
},
"smiles": "Clc1nc2ccncc2nc1Cl",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "7825",
"routeId": "sa_bd40042c9914e807ed805d14",
"moleculeId": "sa_1decb9cdd5727dd078e07a21",
"parentId": "7823",
"isLeaf": false,
"molecule": {
"id": "sa_1decb9cdd5727dd078e07a21",
"inchikey": "LJTKODIQFDAGSL-UHFFFAOYSA-N",
"smiles": "Fc1ccc(OC2CCNCC2)c(F)c1"
},
"smiles": "Fc1ccc(OC2CCNCC2)c(F)c1",
"reactionStepId": "sa_0fa0d3c4b1f8c38fe947038e",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20150175602A1;0139;1713457\",\"rsmi\":\"CC(C)(C)OC(=O)[N:11]1[CH2:10][CH2:9][CH:8]([O:7][c:6]2[c:4]([F:5])[cH:3][c:2]([F:1])[cH:15][cH:14]2)[CH2:13][CH2:12]1>CCOC(C)=O.Cl>[F:1][c:2]1[cH:3][c:4]([F:5])[c:6]([O:7][CH:8]2[CH2:9][CH2:10][NH:11][CH2:12][CH2:13]2)[cH:14][cH:15]1\"},\"mapped_reaction_smiles\":\"CC(C)(C)OC(=O)[N:11]1[CH2:10][CH2:9][CH:8]([O:7][c:6]2[c:4]([F:5])[cH:3][c:2]([F:1])[cH:15][cH:14]2)[CH2:13][CH2:12]1>CCOC(C)=O.Cl>[F:1][c:2]1[cH:3][c:4]([F:5])[c:6]([O:7][CH:8]2[CH2:9][CH2:10][NH:11][CH2:12][CH2:13]2)[cH:14][cH:15]1\"}",
"reactionStep": {
"id": "sa_0fa0d3c4b1f8c38fe947038e",
"reactionHash": "379d1e11b076b7ae73ae6a2083fa99540c404043392231fe8aafc0867d9c619d"
},
"children": [
{
"id": "7826",
"routeId": "sa_bd40042c9914e807ed805d14",
"moleculeId": "sa_b13b0949c07603ea36355202",
"parentId": "7825",
"isLeaf": false,
"molecule": {
"id": "sa_b13b0949c07603ea36355202",
"inchikey": "CUURPZRWNPWPKM-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCC(Oc2ccc(F)cc2F)CC1"
},
"smiles": "CC(C)(C)OC(=O)N1CCC(Oc2ccc(F)cc2F)CC1",
"reactionStepId": "sa_f7b7f3094bded2d6990fd358",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20150175602A1;0138;1713456\",\"rsmi\":\"O[c:13]1[c:14]([F:15])[cH:16][c:17]([F:18])[cH:19][cH:20]1.[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][CH:11]([OH:12])[CH2:21][CH2:22]1>C1CCOC1.CCOC(=O)/N=N/C(=O)OCC.O.c1ccc(P(c2ccccc2)c2ccccc2)cc1>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][CH:11]([O:12][c:13]2[c:14]([F:15])[cH:16][c:17]([F:18])[cH:19][cH:20]2)[CH2:21][CH2:22]1\"},\"mapped_reaction_smiles\":\"O[c:13]1[c:14]([F:15])[cH:16][c:17]([F:18])[cH:19][cH:20]1.[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][CH:11]([OH:12])[CH2:21][CH2:22]1>C1CCOC1.CCOC(=O)/N=N/C(=O)OCC.O.c1ccc(P(c2ccccc2)c2ccccc2)cc1>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][CH:11]([O:12][c:13]2[c:14]([F:15])[cH:16][c:17]([F:18])[cH:19][cH:20]2)[CH2:21][CH2:22]1\"}",
"reactionStep": {
"id": "sa_f7b7f3094bded2d6990fd358",
"reactionHash": "0f95a7471763162729b194c8ac3597b0b7d9dd26cb2819b29a26e9d131d328b2"
},
"children": [
{
"id": "7827",
"routeId": "sa_bd40042c9914e807ed805d14",
"moleculeId": "sa_efc5aa97f1feb80bd5e1e2a5",
"parentId": "7826",
"isLeaf": true,
"molecule": {
"id": "sa_efc5aa97f1feb80bd5e1e2a5",
"inchikey": "NVWVWEWVLBKPSM-UHFFFAOYSA-N",
"smiles": "Oc1ccc(F)cc1F"
},
"smiles": "Oc1ccc(F)cc1F",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "7828",
"routeId": "sa_bd40042c9914e807ed805d14",
"moleculeId": "sa_08f912c37482cb09c1da49c0",
"parentId": "7826",
"isLeaf": true,
"molecule": {
"id": "sa_08f912c37482cb09c1da49c0",
"inchikey": "PWQLFIKTGRINFF-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCC(O)CC1"
},
"smiles": "CC(C)(C)OC(=O)N1CCC(O)CC1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
]
}
}