Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)(C)OC(=O)N1CCC(Oc2ccc(-n3ccc4cc(C(=O)NCCO)ccc43)nc2)CC1
InChiKey
IHWGLMKWMDXWPY-UHFFFAOYSA-N
Route Signature
665adb34a934b08a23f0680e7b9712e3d52d860dc8cefe026caa35bc9ef08856
Synthesis route with 2 steps (convergent)
Route tree structure (JSON format)
{
"route": {
"id": "sa_403a02f6adfd92fc97b6fa35",
"signature": "665adb34a934b08a23f0680e7b9712e3d52d860dc8cefe026caa35bc9ef08856",
"contentHash": "f72bf79849acc2b1e2c77711f18003550cfa8bbd59afb5bc4749c4fbf011ae9a",
"length": 2,
"isConvergent": true
},
"target": {
"id": "sa_46c3511ac5ebbe20bb513981",
"benchmarkSetId": "3895c2909c53593560c5ba610abc7e6df80513dfd8624165c560451735097d36",
"targetId": "n5-06631",
"moleculeId": "sa_729a3deb1290c33cd5201ec4",
"smiles": "CC(C)(C)OC(=O)N1CCC(Oc2ccc(-n3ccc4cc(C(=O)NCCO)ccc43)nc2)CC1",
"routeLength": 2,
"isConvergent": true,
"metadata": null,
"molecule": {
"id": "sa_729a3deb1290c33cd5201ec4",
"inchikey": "IHWGLMKWMDXWPY-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCC(Oc2ccc(-n3ccc4cc(C(=O)NCCO)ccc43)nc2)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "11633",
"routeId": "sa_403a02f6adfd92fc97b6fa35",
"moleculeId": "sa_729a3deb1290c33cd5201ec4",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_729a3deb1290c33cd5201ec4",
"inchikey": "IHWGLMKWMDXWPY-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCC(Oc2ccc(-n3ccc4cc(C(=O)NCCO)ccc43)nc2)CC1"
},
"smiles": "CC(C)(C)OC(=O)N1CCC(Oc2ccc(-n3ccc4cc(C(=O)NCCO)ccc43)nc2)CC1",
"reactionStepId": "sa_37b9e7aff705cc913e2ac43a",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20130245000A1;0454;1422604\",\"rsmi\":\"Cl[c:16]1[cH:15][cH:14][c:13]([O:12][CH:11]2[CH2:10][CH2:9][N:8]([C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[CH2:35][CH2:34]2)[cH:33][n:32]1.[nH:17]1[cH:18][cH:19][c:20]2[cH:21][c:22]([C:23](=[O:24])[NH:25][CH2:26][CH2:27][OH:28])[cH:29][cH:30][c:31]12>>[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[cH:14][cH:15][c:16](-[n:17]3[cH:18][cH:19][c:20]4[cH:21][c:22]([C:23](=[O:24])[NH:25][CH2:26][CH2:27][OH:28])[cH:29][cH:30][c:31]34)[n:32][cH:33]2)[CH2:34][CH2:35]1\"},\"mapped_reaction_smiles\":\"Cl[c:16]1[cH:15][cH:14][c:13]([O:12][CH:11]2[CH2:10][CH2:9][N:8]([C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[CH2:35][CH2:34]2)[cH:33][n:32]1.[nH:17]1[cH:18][cH:19][c:20]2[cH:21][c:22]([C:23](=[O:24])[NH:25][CH2:26][CH2:27][OH:28])[cH:29][cH:30][c:31]12>>[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[cH:14][cH:15][c:16](-[n:17]3[cH:18][cH:19][c:20]4[cH:21][c:22]([C:23](=[O:24])[NH:25][CH2:26][CH2:27][OH:28])[cH:29][cH:30][c:31]34)[n:32][cH:33]2)[CH2:34][CH2:35]1\"}",
"reactionStep": {
"id": "sa_37b9e7aff705cc913e2ac43a",
"reactionHash": "4fffdd0844ec152fb6396c5443f86145a454e64641cd17a8fa6927aa71f4ae49"
},
"children": [
{
"id": "11634",
"routeId": "sa_403a02f6adfd92fc97b6fa35",
"moleculeId": "sa_0efc0fe737d95eb9e435b86f",
"parentId": "11633",
"isLeaf": false,
"molecule": {
"id": "sa_0efc0fe737d95eb9e435b86f",
"inchikey": "FLSQYNASYVVZSB-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCC(Oc2ccc(Cl)nc2)CC1"
},
"smiles": "CC(C)(C)OC(=O)N1CCC(Oc2ccc(Cl)nc2)CC1",
"reactionStepId": "sa_f7bab6e25aa0abac68cdf166",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20130245000A1;0151;1422533\",\"rsmi\":\"O[c:13]1[cH:14][cH:15][c:16]([Cl:17])[n:18][cH:19]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])[CH2:20][CH2:21]1>C1CCOC1.CC(C)OC(=O)/N=N/C(=O)OC(C)C.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[cH:14][cH:15][c:16]([Cl:17])[n:18][cH:19]2)[CH2:20][CH2:21]1\"},\"mapped_reaction_smiles\":\"O[c:13]1[cH:14][cH:15][c:16]([Cl:17])[n:18][cH:19]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])[CH2:20][CH2:21]1>C1CCOC1.CC(C)OC(=O)/N=N/C(=O)OC(C)C.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[cH:14][cH:15][c:16]([Cl:17])[n:18][cH:19]2)[CH2:20][CH2:21]1\"}",
"reactionStep": {
"id": "sa_f7bab6e25aa0abac68cdf166",
"reactionHash": "e1519cd51917d51478991ef33b16e35f2b3ce95839215c78ec0d28fada81f9b2"
},
"children": [
{
"id": "11635",
"routeId": "sa_403a02f6adfd92fc97b6fa35",
"moleculeId": "sa_1b89c0600fa46f31dd7bffe6",
"parentId": "11634",
"isLeaf": true,
"molecule": {
"id": "sa_1b89c0600fa46f31dd7bffe6",
"inchikey": "KVCOOWROABTXDJ-UHFFFAOYSA-N",
"smiles": "Oc1ccc(Cl)nc1"
},
"smiles": "Oc1ccc(Cl)nc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "11636",
"routeId": "sa_403a02f6adfd92fc97b6fa35",
"moleculeId": "sa_08f912c37482cb09c1da49c0",
"parentId": "11634",
"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": []
}
]
},
{
"id": "11637",
"routeId": "sa_403a02f6adfd92fc97b6fa35",
"moleculeId": "sa_076c10bc8242363ad7dcf28a",
"parentId": "11633",
"isLeaf": false,
"molecule": {
"id": "sa_076c10bc8242363ad7dcf28a",
"inchikey": "UBHWLEBYJLXLNF-UHFFFAOYSA-N",
"smiles": "O=C(NCCO)c1ccc2[nH]ccc2c1"
},
"smiles": "O=C(NCCO)c1ccc2[nH]ccc2c1",
"reactionStepId": "sa_39a8f773a97dd0929faf1f0b",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20130245000A1;0164;1422544\",\"rsmi\":\"O[C:2](=[O:1])[c:7]1[cH:8][cH:9][c:10]2[nH:11][cH:12][cH:13][c:14]2[cH:15]1.[NH2:3][CH2:4][CH2:5][OH:6]>>[O:1]=[C:2]([NH:3][CH2:4][CH2:5][OH:6])[c:7]1[cH:8][cH:9][c:10]2[nH:11][cH:12][cH:13][c:14]2[cH:15]1\"},\"mapped_reaction_smiles\":\"O[C:2](=[O:1])[c:7]1[cH:8][cH:9][c:10]2[nH:11][cH:12][cH:13][c:14]2[cH:15]1.[NH2:3][CH2:4][CH2:5][OH:6]>>[O:1]=[C:2]([NH:3][CH2:4][CH2:5][OH:6])[c:7]1[cH:8][cH:9][c:10]2[nH:11][cH:12][cH:13][c:14]2[cH:15]1\"}",
"reactionStep": {
"id": "sa_39a8f773a97dd0929faf1f0b",
"reactionHash": "0a0dcf10d24fae537f83f2aae559dec06019d7502add905938b672d49d5fd039"
},
"children": [
{
"id": "11638",
"routeId": "sa_403a02f6adfd92fc97b6fa35",
"moleculeId": "sa_465b8a07686da20bd4f5a4c0",
"parentId": "11637",
"isLeaf": true,
"molecule": {
"id": "sa_465b8a07686da20bd4f5a4c0",
"inchikey": "HZAXFHJVJLSVMW-UHFFFAOYSA-N",
"smiles": "NCCO"
},
"smiles": "NCCO",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "11639",
"routeId": "sa_403a02f6adfd92fc97b6fa35",
"moleculeId": "sa_fe69ed82a2c74964daa12cf7",
"parentId": "11637",
"isLeaf": true,
"molecule": {
"id": "sa_fe69ed82a2c74964daa12cf7",
"inchikey": "IENZCGNHSIMFJE-UHFFFAOYSA-N",
"smiles": "O=C(O)c1ccc2[nH]ccc2c1"
},
"smiles": "O=C(O)c1ccc2[nH]ccc2c1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}