Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1cc(OCc2c(F)ccc(F)c2F)c2nc(C)c(C(=O)NCC(C)(C)N)n2c1
InChiKey
LJCPRWXLDXTSKH-UHFFFAOYSA-N
Route Content Hash
51f8149a32ca75ff47539423b2b80b1bda599fde4accc921e3844e5fd4e8dc06
Route Signature
d346ef189f516a43ad046cca3f90b019f3e2caa789019184c1c96e3a8e607e65
Synthesis route with 7 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0awp03uv7qddordd6i7e",
"signature": "d346ef189f516a43ad046cca3f90b019f3e2caa789019184c1c96e3a8e607e65",
"contentHash": "51f8149a32ca75ff47539423b2b80b1bda599fde4accc921e3844e5fd4e8dc06",
"length": 7,
"isConvergent": false
},
"target": {
"id": "cmisc0awp03uu7qddnn9gcrpq",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-00413",
"moleculeId": "wycubrvmthe2gjc84ds9ggw4",
"routeLength": 7,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "wycubrvmthe2gjc84ds9ggw4",
"inchikey": "LJCPRWXLDXTSKH-UHFFFAOYSA-N",
"smiles": "Cc1cc(OCc2c(F)ccc(F)c2F)c2nc(C)c(C(=O)NCC(C)(C)N)n2c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0awp03uw7qdddf1wina9",
"routeId": "cmisc0awp03uv7qddordd6i7e",
"moleculeId": "wycubrvmthe2gjc84ds9ggw4",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140128372A1;2122;1522411\",\"rsmi\":\"O[C:10]([c:9]1[n:4]2[cH:3][c:2]([CH3:1])[cH:30][c:18]([O:19][CH2:20][c:21]3[c:22]([F:23])[c:24]([F:25])[cH:26][cH:27][c:28]3[F:29])[c:5]2[n:6][c:7]1[CH3:8])=[O:11].[NH2:12][CH2:13][C:14]([CH3:15])([CH3:16])[NH2:17]>CCN(C(C)C)C(C)C.CN(C)C(On1nnc2cccnc21)=[N+](C)C.CN(C)C=O.ClCCl.F[PH](F)(F)(F)(F)F>[CH3:1][c:2]1[cH:3][n:4]2[c:5]([n:6][c:7]([CH3:8])[c:9]2[C:10](=[O:11])[NH:12][CH2:13][C:14]([CH3:15])([CH3:16])[NH2:17])[c:18]([O:19][CH2:20][c:21]2[c:22]([F:23])[c:24]([F:25])[cH:26][cH:27][c:28]2[F:29])[cH:30]1\"}",
"molecule": {
"id": "wycubrvmthe2gjc84ds9ggw4",
"inchikey": "LJCPRWXLDXTSKH-UHFFFAOYSA-N",
"smiles": "Cc1cc(OCc2c(F)ccc(F)c2F)c2nc(C)c(C(=O)NCC(C)(C)N)n2c1"
},
"children": [
{
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"isLeaf": true,
"reactionHash": null,
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"molecule": {
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"smiles": "CC(C)(N)CN"
},
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},
{
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"metadata": "{\"ID\":\"US20140128372A1;1211;1522367\",\"rsmi\":\"CC[O:12][C:10]([c:9]1[n:4]2[cH:3][c:2]([CH3:1])[cH:25][c:13]([O:14][CH2:15][c:16]3[c:17]([F:18])[c:19]([F:20])[cH:21][cH:22][c:23]3[F:24])[c:5]2[n:6][c:7]1[CH3:8])=[O:11]>C1CCOC1.CO.Cl.[Li+].O>[CH3:1][c:2]1[cH:3][n:4]2[c:5]([n:6][c:7]([CH3:8])[c:9]2[C:10](=[O:11])[OH:12])[c:13]([O:14][CH2:15][c:16]2[c:17]([F:18])[c:19]([F:20])[cH:21][cH:22][c:23]2[F:24])[cH:25]1\"}",
"molecule": {
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"inchikey": "XYXKZZYNOZRGJC-UHFFFAOYSA-N",
"smiles": "Cc1cc(OCc2c(F)ccc(F)c2F)c2nc(C)c(C(=O)O)n2c1"
},
"children": [
{
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"metadata": "{\"ID\":\"US20140128372A1;1206;1522366\",\"rsmi\":\"Br[CH2:13][c:14]1[c:15]([F:16])[c:17]([F:18])[cH:19][cH:20][c:21]1[F:22].[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[c:7]([CH3:8])[n:9][c:10]2[c:11]([OH:12])[cH:23][c:24]([CH3:25])[cH:26][n:27]12>CN(C)C=O.O.O=C(O)O.[Cs+].[Cs+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[c:7]([CH3:8])[n:9][c:10]2[c:11]([O:12][CH2:13][c:14]3[c:15]([F:16])[c:17]([F:18])[cH:19][cH:20][c:21]3[F:22])[cH:23][c:24]([CH3:25])[cH:26][n:27]12\"}",
"molecule": {
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"inchikey": "SZIVUTAPDTYURU-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1c(C)nc2c(OCc3c(F)ccc(F)c3F)cc(C)cn12"
},
"children": [
{
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"metadata": "{\"ID\":\"US20140128372A1;1092;1522349\",\"rsmi\":\"c1ccc(C[O:12][c:11]2[c:10]3[n:9][c:7]([CH3:8])[c:6]([C:4]([O:3][CH2:2][CH3:1])=[O:5])[n:17]3[cH:16][c:14]([CH3:15])[cH:13]2)cc1>CCO.ClCCl.[Pd]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[c:7]([CH3:8])[n:9][c:10]2[c:11]([OH:12])[cH:13][c:14]([CH3:15])[cH:16][n:17]12\"}",
"molecule": {
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"inchikey": "JOKDNNPJBUXVLM-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1c(C)nc2c(O)cc(C)cn12"
},
"children": [
{
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"metadata": "{\"ID\":\"US20140128372A1;1087;1522348\",\"rsmi\":\"Br[c:21]1[cH:20][c:11]([O:12][CH2:13][c:14]2[cH:15][cH:16][cH:17][cH:18][cH:19]2)[c:10]2[n:9][c:7]([CH3:8])[c:6]([C:4]([O:3][CH2:2][CH3:1])=[O:5])[n:24]2[cH:23]1.CB1OB(C)OB([CH3:22])O1>C1COCCO1.O=C(O)O.[K+].[K+].c1ccc([PH](c2ccccc2)(c2ccccc2)[Pd]([PH](c2ccccc2)(c2ccccc2)c2ccccc2)([PH](c2ccccc2)(c2ccccc2)c2ccccc2)[PH](c2ccccc2)(c2ccccc2)c2ccccc2)cc1>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[c:7]([CH3:8])[n:9][c:10]2[c:11]([O:12][CH2:13][c:14]3[cH:15][cH:16][cH:17][cH:18][cH:19]3)[cH:20][c:21]([CH3:22])[cH:23][n:24]12\"}",
"molecule": {
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"inchikey": "HGJATWPISYNAIC-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1c(C)nc2c(OCc3ccccc3)cc(C)cn12"
},
"children": [
{
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"molecule": {
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{
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"metadata": "{\"ID\":\"US20140128372A1;1082;1522347\",\"rsmi\":\"O=[C:7]([CH:6](Cl)[C:4]([O:3][CH2:2][CH3:1])=[O:5])[CH3:8].[NH2:9][c:10]1[c:11]([O:12][CH2:13][c:14]2[cH:15][cH:16][cH:17][cH:18][cH:19]2)[cH:20][c:21]([Br:22])[cH:23][n:24]1>CCO>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[c:7]([CH3:8])[n:9][c:10]2[c:11]([O:12][CH2:13][c:14]3[cH:15][cH:16][cH:17][cH:18][cH:19]3)[cH:20][c:21]([Br:22])[cH:23][n:24]12\"}",
"molecule": {
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},
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{
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{
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{
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}
}