Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(c1nc2ccc(F)cn2c(=O)c1Br)N1C(=O)c2ccccc2C1=O
InChiKey
RBULLKMCBVSSIL-UHFFFAOYSA-N
Route Content Hash
155af6d2b5522a7a65d061ab4bdb59e14212c38baa6a375709534feb26deb724
Route Signature
5f1ae94b424f1532a037fd3295ee4612c4a411df73ec0e4f97b6331d49be25fd
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": "cmisc0axg03y97qdd2x56rzep",
"signature": "5f1ae94b424f1532a037fd3295ee4612c4a411df73ec0e4f97b6331d49be25fd",
"contentHash": "155af6d2b5522a7a65d061ab4bdb59e14212c38baa6a375709534feb26deb724",
"length": 7,
"isConvergent": false
},
"target": {
"id": "cmisc0axg03y87qddrnbw7dvk",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-00890",
"moleculeId": "hbzxb756ne9yifeumqi9rvs5",
"routeLength": 7,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "hbzxb756ne9yifeumqi9rvs5",
"inchikey": "RBULLKMCBVSSIL-UHFFFAOYSA-N",
"smiles": "CC(c1nc2ccc(F)cn2c(=O)c1Br)N1C(=O)c2ccccc2C1=O"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0axh03ya7qdd8gvun95b",
"routeId": "cmisc0axg03y97qdd2x56rzep",
"moleculeId": "hbzxb756ne9yifeumqi9rvs5",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120083502A1;0182;1197956\",\"rsmi\":\"O[CH:2]([CH3:1])[c:3]1[c:4]([Br:5])[c:6](=[O:7])[n:8]2[cH:9][c:10]([F:11])[cH:12][cH:13][c:14]2[n:15]1.[NH:16]1[C:17](=[O:18])[c:19]2[cH:20][cH:21][cH:22][cH:23][c:24]2[C:25]1=[O:26]>C1CCOC1.CC(C)OC(=O)N=NC(=O)OC(C)C.c1ccc(P(c2ccccc2)c2ccccc2)cc1>[CH3:1][CH:2]([c:3]1[c:4]([Br:5])[c:6](=[O:7])[n:8]2[cH:9][c:10]([F:11])[cH:12][cH:13][c:14]2[n:15]1)[N:16]1[C:17](=[O:18])[c:19]2[cH:20][cH:21][cH:22][cH:23][c:24]2[C:25]1=[O:26]\"}",
"molecule": {
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"inchikey": "RBULLKMCBVSSIL-UHFFFAOYSA-N",
"smiles": "CC(c1nc2ccc(F)cn2c(=O)c1Br)N1C(=O)c2ccccc2C1=O"
},
"children": [
{
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"metadata": "{\"ID\":\"US20120083502A1;0180;1197955\",\"rsmi\":\"Br[Mg][CH3:1].[CH:2](=[O:3])[c:4]1[c:5]([Br:6])[c:7](=[O:8])[n:9]2[cH:10][c:11]([F:12])[cH:13][cH:14][c:15]2[n:16]1>C1CCOC1.CCOCC>[CH3:1][CH:2]([OH:3])[c:4]1[c:5]([Br:6])[c:7](=[O:8])[n:9]2[cH:10][c:11]([F:12])[cH:13][cH:14][c:15]2[n:16]1\"}",
"molecule": {
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"smiles": "CC(O)c1nc2ccc(F)cn2c(=O)c1Br"
},
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{
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"isLeaf": true,
"reactionHash": null,
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"molecule": {
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"inchikey": "AVFUHBJCUUTGCD-UHFFFAOYSA-M",
"smiles": "[CH3][Mg][Br]"
},
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},
{
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"isLeaf": false,
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"template": null,
"metadata": "{\"ID\":\"US20120083502A1;0178;1197954\",\"rsmi\":\"[OH:1][CH2:2][c:3]1[c:4]([Br:5])[c:6](=[O:7])[n:8]2[cH:9][c:10]([F:11])[cH:12][cH:13][c:14]2[n:15]1>Cc1ccccc1.[Mn+4].[O-2].[O-2]>[O:1]=[CH:2][c:3]1[c:4]([Br:5])[c:6](=[O:7])[n:8]2[cH:9][c:10]([F:11])[cH:12][cH:13][c:14]2[n:15]1\"}",
"molecule": {
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},
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"metadata": "{\"ID\":\"US20120083502A1;0176;1197953\",\"rsmi\":\"CC(=O)[O:7][CH2:6][c:5]1[c:3]([Br:4])[c:2](=[O:1])[n:15]2[c:9]([n:8]1)[cH:10][cH:11][c:12]([F:13])[cH:14]2>C1COCCO1.Cl.O.N.O>[O:1]=[c:2]1[c:3]([Br:4])[c:5]([CH2:6][OH:7])[n:8][c:9]2[cH:10][cH:11][c:12]([F:13])[cH:14][n:15]12\"}",
"molecule": {
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"smiles": "O=c1c(Br)c(CO)nc2ccc(F)cn12"
},
"children": [
{
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"metadata": "{\"ID\":\"US20120083502A1;0174;1197952\",\"rsmi\":\"Cl[CH2:5][c:6]1[c:7]([Br:8])[c:9](=[O:10])[n:11]2[cH:12][c:13]([F:14])[cH:15][cH:16][c:17]2[n:18]1.[CH3:1][C:2](=[O:3])[OH:4]>CN(C)C=O.O.[K+]>[CH3:1][C:2](=[O:3])[O:4][CH2:5][c:6]1[c:7]([Br:8])[c:9](=[O:10])[n:11]2[cH:12][c:13]([F:14])[cH:15][cH:16][c:17]2[n:18]1\"}",
"molecule": {
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"inchikey": "WHTWBKZJQOCBTQ-UHFFFAOYSA-N",
"smiles": "CC(=O)OCc1nc2ccc(F)cn2c(=O)c1Br"
},
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"molecule": {
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"smiles": "CC(=O)O"
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{
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"metadata": "{\"ID\":\"US20120083502A1;0172;1197951\",\"rsmi\":\"O=C1CCC(=O)N1[Br:4].[O:1]=[c:2]1[cH:3][c:5]([CH2:6][Cl:7])[n:8][c:9]2[cH:10][cH:11][c:12]([F:13])[cH:14][n:15]12>CC(=O)O.O>[O:1]=[c:2]1[c:3]([Br:4])[c:5]([CH2:6][Cl:7])[n:8][c:9]2[cH:10][cH:11][c:12]([F:13])[cH:14][n:15]12\"}",
"molecule": {
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"smiles": "O=c1c(Br)c(CCl)nc2ccc(F)cn12"
},
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{
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"molecule": {
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"smiles": "O=C1CCC(=O)N1Br"
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{
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"metadata": "{\"ID\":\"US20120083502A1;0170;1197950\",\"rsmi\":\"CCO[C:2](=[O:1])[CH2:3][C:4](=O)[CH2:5][Cl:6].[NH2:7][c:8]1[cH:9][cH:10][c:11]([F:12])[cH:13][n:14]1>>[O:1]=[c:2]1[cH:3][c:4]([CH2:5][Cl:6])[n:7][c:8]2[cH:9][cH:10][c:11]([F:12])[cH:13][n:14]12\"}",
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{
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}
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]
},
{
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}
}