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 Content Hash
7385a2fa73804967bfe7407021a1fce4382768893650fa0dd8a1b2501c25663c
Route Signature
152a49444cb1ee92c1b81cf0d670c824006be12f1ad9aec7a9ea92d511af9559
Synthesis route with 2 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc07jx004m5iddkp4f2kma",
"signature": "152a49444cb1ee92c1b81cf0d670c824006be12f1ad9aec7a9ea92d511af9559",
"contentHash": "7385a2fa73804967bfe7407021a1fce4382768893650fa0dd8a1b2501c25663c",
"length": 2,
"isConvergent": true
},
"target": {
"id": "cmisc07jw004l5iddnkawo2up",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-06631",
"moleculeId": "m4j9fa15laaw3zrl9kceyaou",
"routeLength": 2,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "m4j9fa15laaw3zrl9kceyaou",
"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": "cmisc07jx004n5iddzdaz5620",
"routeId": "cmisc07jx004m5iddkp4f2kma",
"moleculeId": "m4j9fa15laaw3zrl9kceyaou",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"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\"}",
"molecule": {
"id": "m4j9fa15laaw3zrl9kceyaou",
"inchikey": "IHWGLMKWMDXWPY-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCC(Oc2ccc(-n3ccc4cc(C(=O)NCCO)ccc43)nc2)CC1"
},
"children": [
{
"id": "cmisc07jx004o5iddpcbpv5iq",
"routeId": "cmisc07jx004m5iddkp4f2kma",
"moleculeId": "hauwribyyozrk4rw6he2fscz",
"parentId": "cmisc07jx004n5iddzdaz5620",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"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\"}",
"molecule": {
"id": "hauwribyyozrk4rw6he2fscz",
"inchikey": "FLSQYNASYVVZSB-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCC(Oc2ccc(Cl)nc2)CC1"
},
"children": [
{
"id": "cmisc07jy004q5iddoapfk5n4",
"routeId": "cmisc07jx004m5iddkp4f2kma",
"moleculeId": "u0f7f0jsae0t5uv41xbnptv4",
"parentId": "cmisc07jx004o5iddpcbpv5iq",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "u0f7f0jsae0t5uv41xbnptv4",
"inchikey": "PWQLFIKTGRINFF-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCC(O)CC1"
},
"children": []
},
{
"id": "cmisc07jy004r5idd186fu7cq",
"routeId": "cmisc07jx004m5iddkp4f2kma",
"moleculeId": "hp5s99t0s4xentddaocwzxda",
"parentId": "cmisc07jx004o5iddpcbpv5iq",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "hp5s99t0s4xentddaocwzxda",
"inchikey": "KVCOOWROABTXDJ-UHFFFAOYSA-N",
"smiles": "Oc1ccc(Cl)nc1"
},
"children": []
}
]
},
{
"id": "cmisc07jy004p5iddofzxysag",
"routeId": "cmisc07jx004m5iddkp4f2kma",
"moleculeId": "uuspllkgdx0st2ehh1axf8b0",
"parentId": "cmisc07jx004n5iddzdaz5620",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"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\"}",
"molecule": {
"id": "uuspllkgdx0st2ehh1axf8b0",
"inchikey": "UBHWLEBYJLXLNF-UHFFFAOYSA-N",
"smiles": "O=C(NCCO)c1ccc2[nH]ccc2c1"
},
"children": [
{
"id": "cmisc07jy004s5iddr2gt5pvq",
"routeId": "cmisc07jx004m5iddkp4f2kma",
"moleculeId": "mn102833saijgdswg8odj3s2",
"parentId": "cmisc07jy004p5iddofzxysag",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "mn102833saijgdswg8odj3s2",
"inchikey": "HZAXFHJVJLSVMW-UHFFFAOYSA-N",
"smiles": "NCCO"
},
"children": []
},
{
"id": "cmisc07jy004t5iddw2s9ebb3",
"routeId": "cmisc07jx004m5iddkp4f2kma",
"moleculeId": "nxynryzmz686rue1weyajcpg",
"parentId": "cmisc07jy004p5iddofzxysag",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "nxynryzmz686rue1weyajcpg",
"inchikey": "IENZCGNHSIMFJE-UHFFFAOYSA-N",
"smiles": "O=C(O)c1ccc2[nH]ccc2c1"
},
"children": []
}
]
}
]
}
}