Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
FC(F)(F)c1ccc(Br)c(SC2CCOC(c3ccc(Cl)cc3)C2)c1
InChiKey
ZSOJXMPHZONUCE-UHFFFAOYSA-N
Route Content Hash
cc23d9b61ae286b2de5167a3bc9fa666739152bc2ba9d08494c90363db6ac073
Route Signature
1ea17cd990bf79176af38a78486efff9e7d02594ad23579dbdec87f4d7691c5d
Synthesis route with 3 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc07tc01155iddffp722ry",
"signature": "1ea17cd990bf79176af38a78486efff9e7d02594ad23579dbdec87f4d7691c5d",
"contentHash": "cc23d9b61ae286b2de5167a3bc9fa666739152bc2ba9d08494c90363db6ac073",
"length": 3,
"isConvergent": true
},
"target": {
"id": "cmisc07tc01145iddly91upfn",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-02866",
"moleculeId": "m6c914ohitvt3ewmfylpulss",
"routeLength": 3,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "m6c914ohitvt3ewmfylpulss",
"inchikey": "ZSOJXMPHZONUCE-UHFFFAOYSA-N",
"smiles": "FC(F)(F)c1ccc(Br)c(SC2CCOC(c3ccc(Cl)cc3)C2)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc07tc01165iddci1l0tmk",
"routeId": "cmisc07tc01155iddffp722ry",
"moleculeId": "m6c914ohitvt3ewmfylpulss",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150291573A1;0280;1767381\",\"rsmi\":\"CS(=O)(=O)O[CH:9]1[CH2:10][CH2:11][O:12][CH:13]([c:14]2[cH:15][cH:16][c:17]([Cl:18])[cH:19][cH:20]2)[CH2:21]1.[F:1][C:2]([F:3])([F:4])[c:5]1[cH:6][c:7]([SH:8])[c:22]([Br:23])[cH:24][cH:25]1>CCOC(C)=O.CN(C)C=O.O.O=C(O)O.[K+].[K+]>[F:1][C:2]([F:3])([F:4])[c:5]1[cH:6][c:7]([S:8][CH:9]2[CH2:10][CH2:11][O:12][CH:13]([c:14]3[cH:15][cH:16][c:17]([Cl:18])[cH:19][cH:20]3)[CH2:21]2)[c:22]([Br:23])[cH:24][cH:25]1\"}",
"molecule": {
"id": "m6c914ohitvt3ewmfylpulss",
"inchikey": "ZSOJXMPHZONUCE-UHFFFAOYSA-N",
"smiles": "FC(F)(F)c1ccc(Br)c(SC2CCOC(c3ccc(Cl)cc3)C2)c1"
},
"children": [
{
"id": "cmisc07tc01175iddmbqoyth7",
"routeId": "cmisc07tc01155iddffp722ry",
"moleculeId": "maf4q3p0wadc3trb2kdvkyic",
"parentId": "cmisc07tc01165iddci1l0tmk",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150291573A1;0263;1767376\",\"rsmi\":\"Cl[S:2]([CH3:1])(=[O:3])=[O:4].[OH:5][CH:6]1[CH2:7][CH2:8][O:9][CH:10]([c:11]2[cH:12][cH:13][c:14]([Cl:15])[cH:16][cH:17]2)[CH2:18]1>ClCCl.O>[CH3:1][S:2](=[O:3])(=[O:4])[O:5][CH:6]1[CH2:7][CH2:8][O:9][CH:10]([c:11]2[cH:12][cH:13][c:14]([Cl:15])[cH:16][cH:17]2)[CH2:18]1\"}",
"molecule": {
"id": "maf4q3p0wadc3trb2kdvkyic",
"inchikey": "JQCUGOGTRJTGNS-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)OC1CCOC(c2ccc(Cl)cc2)C1"
},
"children": [
{
"id": "cmisc07tc01195iddt0cao6d8",
"routeId": "cmisc07tc01155iddffp722ry",
"moleculeId": "c4pcpmqw6bjh3g6q0hshj5f3",
"parentId": "cmisc07tc01175iddmbqoyth7",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "c4pcpmqw6bjh3g6q0hshj5f3",
"inchikey": "QARBMVPHQWIHKH-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)Cl"
},
"children": []
},
{
"id": "cmisc07td011a5iddtqjxi2mz",
"routeId": "cmisc07tc01155iddffp722ry",
"moleculeId": "ozd3an6rkxm89af18r67hstj",
"parentId": "cmisc07tc01175iddmbqoyth7",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150291573A1;0262;1767375\",\"rsmi\":\"[CH:2]([CH2:3][CH2:4][OH:5])=[CH2:14].[O:1]=[CH:6][c:7]1[cH:8][cH:9][c:10]([Cl:11])[cH:12][cH:13]1>O=C(O)O.O=S(=O)(O)O.[Na+]>[OH:1][CH:2]1[CH2:3][CH2:4][O:5][CH:6]([c:7]2[cH:8][cH:9][c:10]([Cl:11])[cH:12][cH:13]2)[CH2:14]1\"}",
"molecule": {
"id": "ozd3an6rkxm89af18r67hstj",
"inchikey": "SMDAPVBKEBEABV-UHFFFAOYSA-N",
"smiles": "OC1CCOC(c2ccc(Cl)cc2)C1"
},
"children": [
{
"id": "cmisc07td011c5idddj6a8odo",
"routeId": "cmisc07tc01155iddffp722ry",
"moleculeId": "kaoows5lnttuegr9k6l3prvf",
"parentId": "cmisc07td011a5iddtqjxi2mz",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "kaoows5lnttuegr9k6l3prvf",
"inchikey": "ZSPTYLOMNJNZNG-UHFFFAOYSA-N",
"smiles": "C=CCCO"
},
"children": []
},
{
"id": "cmisc07td011d5idd172x590a",
"routeId": "cmisc07tc01155iddffp722ry",
"moleculeId": "cv3xivhr0k5akoebqfuhhthf",
"parentId": "cmisc07td011a5iddtqjxi2mz",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "cv3xivhr0k5akoebqfuhhthf",
"inchikey": "AVPYQKSLYISFPO-UHFFFAOYSA-N",
"smiles": "O=Cc1ccc(Cl)cc1"
},
"children": []
}
]
}
]
},
{
"id": "cmisc07tc01185idd9f5liu9v",
"routeId": "cmisc07tc01155iddffp722ry",
"moleculeId": "zg48b15uxcziuexh8hai0m7r",
"parentId": "cmisc07tc01165iddci1l0tmk",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150291573A1;0279;1767380\",\"rsmi\":\"O=[S:8](=O)(Cl)[c:7]1[cH:6][c:5]([C:2]([F:1])([F:3])[F:4])[cH:12][cH:11][c:9]1[Br:10]>CN(C)C=O.Cl.ClCCl.c1ccc(P(c2ccccc2)c2ccccc2)cc1>[F:1][C:2]([F:3])([F:4])[c:5]1[cH:6][c:7]([SH:8])[c:9]([Br:10])[cH:11][cH:12]1\"}",
"molecule": {
"id": "zg48b15uxcziuexh8hai0m7r",
"inchikey": "ZXVCDJUEVOLNEV-UHFFFAOYSA-N",
"smiles": "FC(F)(F)c1ccc(Br)c(S)c1"
},
"children": [
{
"id": "cmisc07td011b5idd9w4dclea",
"routeId": "cmisc07tc01155iddffp722ry",
"moleculeId": "b9mzp987pcpcsdfngno2jnvy",
"parentId": "cmisc07tc01185idd9f5liu9v",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "b9mzp987pcpcsdfngno2jnvy",
"inchikey": "CBIFOAHDKKGDAC-UHFFFAOYSA-N",
"smiles": "O=S(=O)(Cl)c1cc(C(F)(F)F)ccc1Br"
},
"children": []
}
]
}
]
}
}