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 Signature
1ea17cd990bf79176af38a78486efff9e7d02594ad23579dbdec87f4d7691c5d
Synthesis route with 3 steps (convergent)
Route tree structure (JSON format)
{
"route": {
"id": "cmisc07tc01155iddffp722ry",
"signature": "1ea17cd990bf79176af38a78486efff9e7d02594ad23579dbdec87f4d7691c5d",
"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,
"reactionStepId": "oghz2oiw8zmviatqvutq3vi0",
"isLeaf": false,
"molecule": {
"id": "m6c914ohitvt3ewmfylpulss",
"inchikey": "ZSOJXMPHZONUCE-UHFFFAOYSA-N",
"smiles": "FC(F)(F)c1ccc(Br)c(SC2CCOC(c3ccc(Cl)cc3)C2)c1"
},
"reactionStep": {
"id": "oghz2oiw8zmviatqvutq3vi0",
"reactionHash": "19de7e5e5f18e9e8a2e105799242e3fb6910827886ea5f59936480f11ce525ca",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisc07tc01175iddmbqoyth7",
"routeId": "cmisc07tc01155iddffp722ry",
"moleculeId": "maf4q3p0wadc3trb2kdvkyic",
"parentId": "cmisc07tc01165iddci1l0tmk",
"reactionStepId": "j5uol9x1py08grw3p8evpkhk",
"isLeaf": false,
"molecule": {
"id": "maf4q3p0wadc3trb2kdvkyic",
"inchikey": "JQCUGOGTRJTGNS-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)OC1CCOC(c2ccc(Cl)cc2)C1"
},
"reactionStep": {
"id": "j5uol9x1py08grw3p8evpkhk",
"reactionHash": "3c204b4e2fd6974b980f93db73d4062babe9bb88da179123a8b2efea1410eff7",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisc07tc01195iddt0cao6d8",
"routeId": "cmisc07tc01155iddffp722ry",
"moleculeId": "c4pcpmqw6bjh3g6q0hshj5f3",
"parentId": "cmisc07tc01175iddmbqoyth7",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "c4pcpmqw6bjh3g6q0hshj5f3",
"inchikey": "QARBMVPHQWIHKH-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)Cl"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc07td011a5iddtqjxi2mz",
"routeId": "cmisc07tc01155iddffp722ry",
"moleculeId": "ozd3an6rkxm89af18r67hstj",
"parentId": "cmisc07tc01175iddmbqoyth7",
"reactionStepId": "w3qot7awrqj6e39nh08m9vga",
"isLeaf": false,
"molecule": {
"id": "ozd3an6rkxm89af18r67hstj",
"inchikey": "SMDAPVBKEBEABV-UHFFFAOYSA-N",
"smiles": "OC1CCOC(c2ccc(Cl)cc2)C1"
},
"reactionStep": {
"id": "w3qot7awrqj6e39nh08m9vga",
"reactionHash": "a2d75e15f748e5b20fd9b6494ba4151a3263858982dca95322ad422b61862e02",
"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\"}"
},
"children": [
{
"id": "cmisc07td011c5idddj6a8odo",
"routeId": "cmisc07tc01155iddffp722ry",
"moleculeId": "kaoows5lnttuegr9k6l3prvf",
"parentId": "cmisc07td011a5iddtqjxi2mz",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "kaoows5lnttuegr9k6l3prvf",
"inchikey": "ZSPTYLOMNJNZNG-UHFFFAOYSA-N",
"smiles": "C=CCCO"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc07td011d5idd172x590a",
"routeId": "cmisc07tc01155iddffp722ry",
"moleculeId": "cv3xivhr0k5akoebqfuhhthf",
"parentId": "cmisc07td011a5iddtqjxi2mz",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "cv3xivhr0k5akoebqfuhhthf",
"inchikey": "AVPYQKSLYISFPO-UHFFFAOYSA-N",
"smiles": "O=Cc1ccc(Cl)cc1"
},
"reactionStep": null,
"children": []
}
]
}
]
},
{
"id": "cmisc07tc01185idd9f5liu9v",
"routeId": "cmisc07tc01155iddffp722ry",
"moleculeId": "zg48b15uxcziuexh8hai0m7r",
"parentId": "cmisc07tc01165iddci1l0tmk",
"reactionStepId": "z79foxcea0vjrrgmyk1q8fxc",
"isLeaf": false,
"molecule": {
"id": "zg48b15uxcziuexh8hai0m7r",
"inchikey": "ZXVCDJUEVOLNEV-UHFFFAOYSA-N",
"smiles": "FC(F)(F)c1ccc(Br)c(S)c1"
},
"reactionStep": {
"id": "z79foxcea0vjrrgmyk1q8fxc",
"reactionHash": "9b19fe51491c34edd2c1981fbca1f1b4bcf7589f453fa7943640785d3419ea2a",
"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\"}"
},
"children": [
{
"id": "cmisc07td011b5idd9w4dclea",
"routeId": "cmisc07tc01155iddffp722ry",
"moleculeId": "b9mzp987pcpcsdfngno2jnvy",
"parentId": "cmisc07tc01185idd9f5liu9v",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "b9mzp987pcpcsdfngno2jnvy",
"inchikey": "CBIFOAHDKKGDAC-UHFFFAOYSA-N",
"smiles": "O=S(=O)(Cl)c1cc(C(F)(F)F)ccc1Br"
},
"reactionStep": null,
"children": []
}
]
}
]
}
}