Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=C(Nc1ccn(Cc2cc(O)ccc2Cl)n1)c1c(F)cccc1F
InChiKey
BYVMNODXEFUIGR-UHFFFAOYSA-N
Route Content Hash
a624d092c14487722c6c3e1e2d2d0ab001f335edf51122cc08300a270cc2df6a
Route Signature
fbc38af71a50e90363197935fd5814fcebde49068c5717435b52e7f6def0696d
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": "cmisc07pn00nl5iddcmm5u8fs",
"signature": "fbc38af71a50e90363197935fd5814fcebde49068c5717435b52e7f6def0696d",
"contentHash": "a624d092c14487722c6c3e1e2d2d0ab001f335edf51122cc08300a270cc2df6a",
"length": 3,
"isConvergent": true
},
"target": {
"id": "cmisc07pn00nk5iddeysyvf8d",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-06388",
"moleculeId": "hx8hwuhasjnq5tuscre254d5",
"routeLength": 3,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "hx8hwuhasjnq5tuscre254d5",
"inchikey": "BYVMNODXEFUIGR-UHFFFAOYSA-N",
"smiles": "O=C(Nc1ccn(Cc2cc(O)ccc2Cl)n1)c1c(F)cccc1F"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc07po00nm5iddkdqdij7t",
"routeId": "cmisc07pn00nl5iddcmm5u8fs",
"moleculeId": "hx8hwuhasjnq5tuscre254d5",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120053150A1;0333;1185886\",\"rsmi\":\"c1ccc(C[O:14][c:13]2[cH:12][cH:11][c:9]([Cl:10])[c:8]([CH2:7][n:6]3[n:5][c:4]([NH:3][C:2](=[O:1])[c:18]4[c:19]([F:20])[cH:21][cH:22][cH:23][c:24]4[F:25])[cH:17][cH:16]3)[cH:15]2)cc1>CCOC(C)=O.[Pd]>[O:1]=[C:2]([NH:3][c:4]1[n:5][n:6]([CH2:7][c:8]2[c:9]([Cl:10])[cH:11][cH:12][c:13]([OH:14])[cH:15]2)[cH:16][cH:17]1)[c:18]1[c:19]([F:20])[cH:21][cH:22][cH:23][c:24]1[F:25]\"}",
"molecule": {
"id": "hx8hwuhasjnq5tuscre254d5",
"inchikey": "BYVMNODXEFUIGR-UHFFFAOYSA-N",
"smiles": "O=C(Nc1ccn(Cc2cc(O)ccc2Cl)n1)c1c(F)cccc1F"
},
"children": [
{
"id": "cmisc07po00nn5iddjtysiy09",
"routeId": "cmisc07pn00nl5iddcmm5u8fs",
"moleculeId": "cwcvff6ebxnpjiw6r3dr0oev",
"parentId": "cmisc07po00nm5iddkdqdij7t",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120053150A1;0470;1185940\",\"rsmi\":\"Br[CH2:7][c:8]1[c:9]([Cl:10])[cH:11][cH:12][c:13]([O:14][CH2:15][c:16]2[cH:17][cH:18][cH:19][cH:20][cH:21]2)[cH:22]1.[O:1]=[C:2]([NH:3][c:4]1[n:5][nH:6][cH:23][cH:24]1)[c:25]1[c:26]([F:27])[cH:28][cH:29][cH:30][c:31]1[F:32]>C1CCOC1.C[Si](C)(C)N[Si](C)(C)C.[Li+]>[O:1]=[C:2]([NH:3][c:4]1[n:5][n:6]([CH2:7][c:8]2[c:9]([Cl:10])[cH:11][cH:12][c:13]([O:14][CH2:15][c:16]3[cH:17][cH:18][cH:19][cH:20][cH:21]3)[cH:22]2)[cH:23][cH:24]1)[c:25]1[c:26]([F:27])[cH:28][cH:29][cH:30][c:31]1[F:32]\"}",
"molecule": {
"id": "cwcvff6ebxnpjiw6r3dr0oev",
"inchikey": "STCDVPKWDMWEAJ-UHFFFAOYSA-N",
"smiles": "O=C(Nc1ccn(Cc2cc(OCc3ccccc3)ccc2Cl)n1)c1c(F)cccc1F"
},
"children": [
{
"id": "cmisc07po00no5iddue5ww08s",
"routeId": "cmisc07pn00nl5iddcmm5u8fs",
"moleculeId": "qijpdb8q84e707f1olwcn7w9",
"parentId": "cmisc07po00nn5iddjtysiy09",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120053150A1;0469;1185939\",\"rsmi\":\"BrP(Br)[Br:5].O[CH2:4][c:3]1[c:2]([Cl:1])[cH:17][cH:16][c:7]([O:8][CH2:9][c:10]2[cH:11][cH:12][cH:13][cH:14][cH:15]2)[cH:6]1>ClCCl.O.O=C(O)O.[Na+]>[Cl:1][c:2]1[c:3]([CH2:4][Br:5])[cH:6][c:7]([O:8][CH2:9][c:10]2[cH:11][cH:12][cH:13][cH:14][cH:15]2)[cH:16][cH:17]1\"}",
"molecule": {
"id": "qijpdb8q84e707f1olwcn7w9",
"inchikey": "MJEXEYYKVDATIF-UHFFFAOYSA-N",
"smiles": "Clc1ccc(OCc2ccccc2)cc1CBr"
},
"children": [
{
"id": "cmisc07po00nq5iddsxaarjcf",
"routeId": "cmisc07pn00nl5iddcmm5u8fs",
"moleculeId": "yp1gsf7hv8ml78bgl0wbgxes",
"parentId": "cmisc07po00no5iddue5ww08s",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "yp1gsf7hv8ml78bgl0wbgxes",
"inchikey": "IPNPIHIZVLFAFP-UHFFFAOYSA-N",
"smiles": "BrP(Br)Br"
},
"children": []
},
{
"id": "cmisc07po00nr5iddd5wxnp80",
"routeId": "cmisc07pn00nl5iddcmm5u8fs",
"moleculeId": "cglh4be5zy23djf0rcy8sifu",
"parentId": "cmisc07po00no5iddue5ww08s",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "cglh4be5zy23djf0rcy8sifu",
"inchikey": "JRFYTCBQVVUIAF-UHFFFAOYSA-N",
"smiles": "OCc1cc(OCc2ccccc2)ccc1Cl"
},
"children": []
}
]
},
{
"id": "cmisc07po00np5idd88c6584w",
"routeId": "cmisc07pn00nl5iddcmm5u8fs",
"moleculeId": "uy2owzg6aarcflzclsgaje1t",
"parentId": "cmisc07po00nn5iddjtysiy09",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120053150A1;0323;1185882\",\"rsmi\":\"Cl[C:2](=[O:1])[c:9]1[c:10]([F:11])[cH:12][cH:13][cH:14][c:15]1[F:16].[NH2:3][c:4]1[n:5][nH:6][cH:7][cH:8]1>CC#N.CCN(CC)CC>[O:1]=[C:2]([NH:3][c:4]1[n:5][nH:6][cH:7][cH:8]1)[c:9]1[c:10]([F:11])[cH:12][cH:13][cH:14][c:15]1[F:16]\"}",
"molecule": {
"id": "uy2owzg6aarcflzclsgaje1t",
"inchikey": "UMBVHXNGQIFPCN-UHFFFAOYSA-N",
"smiles": "O=C(Nc1cc[nH]n1)c1c(F)cccc1F"
},
"children": [
{
"id": "cmisc07po00ns5iddjp5yh8tz",
"routeId": "cmisc07pn00nl5iddcmm5u8fs",
"moleculeId": "t71mezi8whd6q796myrconii",
"parentId": "cmisc07po00np5idd88c6584w",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "t71mezi8whd6q796myrconii",
"inchikey": "JVVRJMXHNUAPHW-UHFFFAOYSA-N",
"smiles": "Nc1cc[nH]n1"
},
"children": []
},
{
"id": "cmisc07po00nt5iddfhu86edr",
"routeId": "cmisc07pn00nl5iddcmm5u8fs",
"moleculeId": "i5nf2ry1e53b65r7ksmjbwzz",
"parentId": "cmisc07po00np5idd88c6584w",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "i5nf2ry1e53b65r7ksmjbwzz",
"inchikey": "QRHUZEVERIHEPT-UHFFFAOYSA-N",
"smiles": "O=C(Cl)c1c(F)cccc1F"
},
"children": []
}
]
}
]
}
]
}
}