Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCc1cnn(CC(=O)O)c1OCCCc1cn(-c2ccc(C(F)(F)F)cn2)nc1C(C)C
InChiKey
KDMORBJDZDITCL-UHFFFAOYSA-N
Route Content Hash
8ca0112e8149bc9bc894ef8819e5b398341575fb14156f6501c6b46730c0b54f
Route Signature
03e3a40e8692d9826622caf1c67c4883282cf813a07d89932c0f303316d8778d
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": "cmisc0b4r04s07qdd9x59i6lp",
"signature": "03e3a40e8692d9826622caf1c67c4883282cf813a07d89932c0f303316d8778d",
"contentHash": "8ca0112e8149bc9bc894ef8819e5b398341575fb14156f6501c6b46730c0b54f",
"length": 7,
"isConvergent": false
},
"target": {
"id": "cmisc0b4r04rz7qddd0a1cwpe",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-00593",
"moleculeId": "vsop6jc6xyn1gqzdap1hjbm0",
"routeLength": 7,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "vsop6jc6xyn1gqzdap1hjbm0",
"inchikey": "KDMORBJDZDITCL-UHFFFAOYSA-N",
"smiles": "CCc1cnn(CC(=O)O)c1OCCCc1cn(-c2ccc(C(F)(F)F)cn2)nc1C(C)C"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
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"routeId": "cmisc0b4r04s07qdd9x59i6lp",
"moleculeId": "vsop6jc6xyn1gqzdap1hjbm0",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20060148858A1;1566;366935\",\"rsmi\":\"CC[O:31][C:29]([CH2:28][n:27]1[c:4](O)[c:3]([CH2:2][CH3:1])[cH:33][n:32]1)=[O:30].[OH:5][CH2:6][CH2:7][CH2:8][c:9]1[cH:10][n:11](-[c:12]2[n:13][cH:14][c:15]([C:16]([F:17])([F:18])[F:19])[cH:20][cH:21]2)[n:22][c:23]1[CH:24]([CH3:25])[CH3:26]>C1CCOC1.CCCCP(CCCC)CCCC.O=C(N=NC(=O)N1CCCCC1)N1CCCCC1>[CH3:1][CH2:2][c:3]1[c:4]([O:5][CH2:6][CH2:7][CH2:8][c:9]2[cH:10][n:11](-[c:12]3[n:13][cH:14][c:15]([C:16]([F:17])([F:18])[F:19])[cH:20][cH:21]3)[n:22][c:23]2[CH:24]([CH3:25])[CH3:26])[n:27]([CH2:28][C:29](=[O:30])[OH:31])[n:32][cH:33]1\"}",
"molecule": {
"id": "vsop6jc6xyn1gqzdap1hjbm0",
"inchikey": "KDMORBJDZDITCL-UHFFFAOYSA-N",
"smiles": "CCc1cnn(CC(=O)O)c1OCCCc1cn(-c2ccc(C(F)(F)F)cn2)nc1C(C)C"
},
"children": [
{
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"parentId": "cmisc0b4s04s17qddbny9uged",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20060148858A1;0578;366333\",\"rsmi\":\"CCO[C:21]([CH2:20][CH2:19][c:18]1[c:4]([CH:2]([CH3:1])[CH3:3])[n:5][n:6](-[c:7]2[n:8][cH:9][c:10]([C:11]([F:12])([F:13])[F:14])[cH:15][cH:16]2)[cH:17]1)=[O:22]>C1CCOC1.CC(C)C[Al+]CC(C)C.CCCCCC.Cl.[HH]>[CH3:1][CH:2]([CH3:3])[c:4]1[n:5][n:6](-[c:7]2[n:8][cH:9][c:10]([C:11]([F:12])([F:13])[F:14])[cH:15][cH:16]2)[cH:17][c:18]1[CH2:19][CH2:20][CH2:21][OH:22]\"}",
"molecule": {
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"inchikey": "NHROSDUWJXYWRO-UHFFFAOYSA-N",
"smiles": "CC(C)c1nn(-c2ccc(C(F)(F)F)cn2)cc1CCCO"
},
"children": [
{
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"metadata": "{\"ID\":\"US20060148858A1;0576;366332\",\"rsmi\":\"[CH3:1][CH2:2][O:3][C:4](=[O:5])/[CH:6]=[CH:7]/[c:8]1[cH:9][n:10](-[c:11]2[n:12][cH:13][c:14]([C:15]([F:16])([F:17])[F:18])[cH:19][cH:20]2)[n:21][c:22]1[CH:23]([CH3:24])[CH3:25]>C.C1CCOC1.[Pd]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][CH2:7][c:8]1[cH:9][n:10](-[c:11]2[n:12][cH:13][c:14]([C:15]([F:16])([F:17])[F:18])[cH:19][cH:20]2)[n:21][c:22]1[CH:23]([CH3:24])[CH3:25]\"}",
"molecule": {
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"inchikey": "NTOKYNCZGVNRDV-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CCc1cn(-c2ccc(C(F)(F)F)cn2)nc1C(C)C"
},
"children": [
{
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"metadata": "{\"ID\":\"US20060148858A1;0574;366331\",\"rsmi\":\"CCOP(=O)(OCC)[CH2:6][C:4]([O:3][CH2:2][CH3:1])=[O:5].O=[CH:7][c:8]1[cH:9][n:10](-[c:11]2[n:12][cH:13][c:14]([C:15]([F:16])([F:17])[F:18])[cH:19][cH:20]2)[n:21][c:22]1[CH:23]([CH3:24])[CH3:25]>CN(C)C=O.O.[HH].[Na+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])/[CH:6]=[CH:7]/[c:8]1[cH:9][n:10](-[c:11]2[n:12][cH:13][c:14]([C:15]([F:16])([F:17])[F:18])[cH:19][cH:20]2)[n:21][c:22]1[CH:23]([CH3:24])[CH3:25]\"}",
"molecule": {
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"inchikey": "ZIBSNLLTMNCYBP-VMPITWQZSA-N",
"smiles": "CCOC(=O)/C=C/c1cn(-c2ccc(C(F)(F)F)cn2)nc1C(C)C"
},
"children": [
{
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"moleculeId": "q80gohdegwgdit50xm97bozn",
"parentId": "cmisc0b4t04s57qddc7u1otq2",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20060148858A1;0572;366330\",\"rsmi\":\"[CH3:1][CH:2]([CH3:3])[c:4]1[n:5][n:6](-[c:7]2[n:8][cH:9][c:10]([C:11]([F:12])([F:13])[F:14])[cH:15][cH:16]2)[cH:17][c:18]1[CH2:19][OH:20]>C1CCOC1.[Mn+4].[O-2].[O-2]>[CH3:1][CH:2]([CH3:3])[c:4]1[n:5][n:6](-[c:7]2[n:8][cH:9][c:10]([C:11]([F:12])([F:13])[F:14])[cH:15][cH:16]2)[cH:17][c:18]1[CH:19]=[O:20]\"}",
"molecule": {
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"inchikey": "FYJFGSQUAZSBNE-UHFFFAOYSA-N",
"smiles": "CC(C)c1nn(-c2ccc(C(F)(F)F)cn2)cc1C=O"
},
"children": [
{
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"metadata": "{\"ID\":\"US20060148858A1;0570;366329\",\"rsmi\":\"CCO[C:19]([c:18]1[c:4]([CH:2]([CH3:1])[CH3:3])[n:5][n:6](-[c:7]2[n:8][cH:9][c:10]([C:11]([F:12])([F:13])[F:14])[cH:15][cH:16]2)[cH:17]1)=[O:20]>C1CCOC1.CC(C)C[Al+]CC(C)C.CCCCCC.Cl.[HH]>[CH3:1][CH:2]([CH3:3])[c:4]1[n:5][n:6](-[c:7]2[n:8][cH:9][c:10]([C:11]([F:12])([F:13])[F:14])[cH:15][cH:16]2)[cH:17][c:18]1[CH2:19][OH:20]\"}",
"molecule": {
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"inchikey": "MUWWHDOHXMXGPG-UHFFFAOYSA-N",
"smiles": "CC(C)c1nn(-c2ccc(C(F)(F)F)cn2)cc1CO"
},
"children": [
{
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"metadata": "{\"ID\":\"US20060148858A1;0568;366328\",\"rsmi\":\"Cl[c:9]1[n:10][cH:11][c:12]([C:13]([F:14])([F:15])[F:16])[cH:17][cH:18]1.[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[cH:7][nH:8][n:19][c:20]1[CH:21]([CH3:22])[CH3:23]>CN(C)C=O.Cl.O=C(O)O.[K+].[K+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[cH:7][n:8](-[c:9]2[n:10][cH:11][c:12]([C:13]([F:14])([F:15])[F:16])[cH:17][cH:18]2)[n:19][c:20]1[CH:21]([CH3:22])[CH3:23]\"}",
"molecule": {
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{
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{
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{
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"molecule": {
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}
}