Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=C(Nc1cn(CCNCc2cccnc2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12
InChiKey
QFWUMTOXALGEDY-UHFFFAOYSA-N
Route Content Hash
1d5060d14a2fad059d8e421620daa867c27c6df72c0d6f4ea2d739bf90ac483e
Route Signature
5b0e1716746f31614cfef37ae2a2abe861b7c7c8627a71272daacba95941790b
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": "cmisc0b3104kx7qddy6bmnfei",
"signature": "5b0e1716746f31614cfef37ae2a2abe861b7c7c8627a71272daacba95941790b",
"contentHash": "1d5060d14a2fad059d8e421620daa867c27c6df72c0d6f4ea2d739bf90ac483e",
"length": 7,
"isConvergent": false
},
"target": {
"id": "cmisc0b3104kw7qdd02nrvw0o",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-00133",
"moleculeId": "sc9ce3g2h73687a24o0e1ews",
"routeLength": 7,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "sc9ce3g2h73687a24o0e1ews",
"inchikey": "QFWUMTOXALGEDY-UHFFFAOYSA-N",
"smiles": "O=C(Nc1cn(CCNCc2cccnc2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
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"routeId": "cmisc0b3104kx7qddy6bmnfei",
"moleculeId": "sc9ce3g2h73687a24o0e1ews",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160237086A1;0859;1924277\",\"rsmi\":\"Br[CH2:8][CH2:7][n:6]1[cH:5][c:4]([NH:3][C:2](=[O:1])[c:30]2[c:31]3[n:32][cH:33][cH:34][cH:35][n:36]3[n:37][cH:38]2)[c:18](-[c:19]2[c:20]([O:21][CH:22]([F:23])[F:24])[cH:25][cH:26][c:27]([Cl:28])[cH:29]2)[n:17]1.[NH2:9][CH2:10][c:11]1[cH:12][cH:13][cH:14][n:15][cH:16]1>CC#N>[O:1]=[C:2]([NH:3][c:4]1[cH:5][n:6]([CH2:7][CH2:8][NH:9][CH2:10][c:11]2[cH:12][cH:13][cH:14][n:15][cH:16]2)[n:17][c:18]1-[c:19]1[c:20]([O:21][CH:22]([F:23])[F:24])[cH:25][cH:26][c:27]([Cl:28])[cH:29]1)[c:30]1[c:31]2[n:32][cH:33][cH:34][cH:35][n:36]2[n:37][cH:38]1\"}",
"molecule": {
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"inchikey": "QFWUMTOXALGEDY-UHFFFAOYSA-N",
"smiles": "O=C(Nc1cn(CCNCc2cccnc2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12"
},
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"isLeaf": true,
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"molecule": {
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"smiles": "NCc1cccnc1"
},
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},
{
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"metadata": "{\"ID\":\"US20160237086A1;0692;1924236\",\"rsmi\":\"Br[CH2:7][CH2:8][Br:9].[O:1]=[C:2]([NH:3][c:4]1[cH:5][nH:6][n:10][c:11]1-[c:12]1[c:13]([O:14][CH:15]([F:16])[F:17])[cH:18][cH:19][c:20]([Cl:21])[cH:22]1)[c:23]1[c:24]2[n:25][cH:26][cH:27][cH:28][n:29]2[n:30][cH:31]1>C1CCOC1.O=C(O)O.[Cs+].[Cs+]>[O:1]=[C:2]([NH:3][c:4]1[cH:5][n:6]([CH2:7][CH2:8][Br:9])[n:10][c:11]1-[c:12]1[c:13]([O:14][CH:15]([F:16])[F:17])[cH:18][cH:19][c:20]([Cl:21])[cH:22]1)[c:23]1[c:24]2[n:25][cH:26][cH:27][cH:28][n:29]2[n:30][cH:31]1\"}",
"molecule": {
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"smiles": "O=C(Nc1cn(CCBr)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12"
},
"children": [
{
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"molecule": {
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{
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"metadata": "{\"ID\":\"US20160237086A1;0607;1924199\",\"rsmi\":\"C[Si](C)(C)CCOC[n:7]1[n:6][cH:5][c:4]([NH:3][C:2](=[O:1])[c:20]2[c:21]3[n:22][cH:23][cH:24][cH:25][n:26]3[n:27][cH:28]2)[c:8]1-[c:9]1[c:10]([O:11][CH:12]([F:13])[F:14])[cH:15][cH:16][c:17]([Cl:18])[cH:19]1>CO.Cl>[O:1]=[C:2]([NH:3][c:4]1[cH:5][nH:6][n:7][c:8]1-[c:9]1[c:10]([O:11][CH:12]([F:13])[F:14])[cH:15][cH:16][c:17]([Cl:18])[cH:19]1)[c:20]1[c:21]2[n:22][cH:23][cH:24][cH:25][n:26]2[n:27][cH:28]1\"}",
"molecule": {
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"inchikey": "KHCFKCPXXJQHMH-UHFFFAOYSA-N",
"smiles": "O=C(Nc1c[nH]nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12"
},
"children": [
{
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"metadata": "{\"ID\":\"US20160237086A1;0606;1924198\",\"rsmi\":\"Cl[C:14](=[O:15])[c:16]1[c:17]2[n:18][cH:19][cH:20][cH:21][n:22]2[n:23][cH:24]1.[CH3:1][Si:2]([CH3:3])([CH3:4])[CH2:5][CH2:6][O:7][CH2:8][n:9]1[n:10][cH:11][c:12]([NH2:13])[c:25]1-[c:26]1[c:27]([O:28][CH:29]([F:30])[F:31])[cH:32][cH:33][c:34]([Cl:35])[cH:36]1>C1CCOC1.CCN(C(C)C)C(C)C>[CH3:1][Si:2]([CH3:3])([CH3:4])[CH2:5][CH2:6][O:7][CH2:8][n:9]1[n:10][cH:11][c:12]([NH:13][C:14](=[O:15])[c:16]2[c:17]3[n:18][cH:19][cH:20][cH:21][n:22]3[n:23][cH:24]2)[c:25]1-[c:26]1[c:27]([O:28][CH:29]([F:30])[F:31])[cH:32][cH:33][c:34]([Cl:35])[cH:36]1\"}",
"molecule": {
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"smiles": "C[Si](C)(C)CCOCn1ncc(NC(=O)c2cnn3cccnc23)c1-c1cc(Cl)ccc1OC(F)F"
},
"children": [
{
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"metadata": "{\"ID\":\"US20160237086A1;0605;1924197\",\"rsmi\":\"O=[N+:13]([O-])[c:12]1[cH:11][n:10][n:9]([CH2:8][O:7][CH2:6][CH2:5][Si:2]([CH3:1])([CH3:3])[CH3:4])[c:14]1-[c:15]1[c:16]([O:17][CH:18]([F:19])[F:20])[cH:21][cH:22][c:23]([Cl:24])[cH:25]1>CCO.O.Cl.[Fe].N>[CH3:1][Si:2]([CH3:3])([CH3:4])[CH2:5][CH2:6][O:7][CH2:8][n:9]1[n:10][cH:11][c:12]([NH2:13])[c:14]1-[c:15]1[c:16]([O:17][CH:18]([F:19])[F:20])[cH:21][cH:22][c:23]([Cl:24])[cH:25]1\"}",
"molecule": {
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"children": [
{
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"metadata": "{\"ID\":\"US20160237086A1;0604;1924196\",\"rsmi\":\"Br[c:17]1[c:18]([O:19][CH:20]([F:21])[F:22])[cH:23][cH:24][c:25]([Cl:26])[cH:27]1.[CH3:1][Si:2]([CH3:3])([CH3:4])[CH2:5][CH2:6][O:7][CH2:8][n:9]1[n:10][cH:11][c:12]([N+:13](=[O:14])[O-:15])[cH:16]1>CC(=O)N(C)C.CC(=O)O.CC(=O)O.CC(C)(C)C(=O)O.CCCCP(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2.O=C(O)O.[K+].[K+].[Pd+2]>[CH3:1][Si:2]([CH3:3])([CH3:4])[CH2:5][CH2:6][O:7][CH2:8][n:9]1[n:10][cH:11][c:12]([N+:13](=[O:14])[O-:15])[c:16]1-[c:17]1[c:18]([O:19][CH:20]([F:21])[F:22])[cH:23][cH:24][c:25]([Cl:26])[cH:27]1\"}",
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{
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{
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}
}