Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COC(C)(C)c1cncc(-c2nc3cc(F)c(F)cc3n2C2CC2)c1
InChiKey
SAGYZSXMVCNGKT-UHFFFAOYSA-N
Route Content Hash
34733b66b6124dcf9eaf855a19057ee7ec9d560c37cf305cf5965da46d51e1c6
Route Signature
5472dceba71f5d14316728232b26349d4f98dc73cc821e86a2e2797a0cde8605
Synthesis route with 5 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc086h02f05iddplc07wox",
"signature": "5472dceba71f5d14316728232b26349d4f98dc73cc821e86a2e2797a0cde8605",
"contentHash": "34733b66b6124dcf9eaf855a19057ee7ec9d560c37cf305cf5965da46d51e1c6",
"length": 5,
"isConvergent": true
},
"target": {
"id": "cmisc086h02ez5idd0mrfo1el",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-00781",
"moleculeId": "w47l9te16qv26qn4v8u1tz2j",
"routeLength": 5,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "w47l9te16qv26qn4v8u1tz2j",
"inchikey": "SAGYZSXMVCNGKT-UHFFFAOYSA-N",
"smiles": "COC(C)(C)c1cncc(-c2nc3cc(F)c(F)cc3n2C2CC2)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc086i02f15iddoohn69f7",
"routeId": "cmisc086h02f05iddplc07wox",
"moleculeId": "w47l9te16qv26qn4v8u1tz2j",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130317057A1;0219;1454277\",\"rsmi\":\"I[CH3:1].[OH:2][C:3]([CH3:4])([CH3:5])[c:6]1[cH:7][n:8][cH:9][c:10](-[c:11]2[n:12][c:13]3[c:14]([cH:15][c:16]([F:17])[c:18]([F:19])[cH:20]3)[n:21]2[CH:22]2[CH2:23][CH2:24]2)[cH:25]1>C1CCOC1.CCOC(C)=O.[HH].[Na+]>[CH3:1][O:2][C:3]([CH3:4])([CH3:5])[c:6]1[cH:7][n:8][cH:9][c:10](-[c:11]2[n:12][c:13]3[c:14]([cH:15][c:16]([F:17])[c:18]([F:19])[cH:20]3)[n:21]2[CH:22]2[CH2:23][CH2:24]2)[cH:25]1\"}",
"molecule": {
"id": "w47l9te16qv26qn4v8u1tz2j",
"inchikey": "SAGYZSXMVCNGKT-UHFFFAOYSA-N",
"smiles": "COC(C)(C)c1cncc(-c2nc3cc(F)c(F)cc3n2C2CC2)c1"
},
"children": [
{
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130317057A1;0217;1454276\",\"rsmi\":\"O=[C:8]([c:7]1[cH:6][c:5]([C:2]([CH3:1])([CH3:3])[OH:4])[cH:24][n:23][cH:22]1)[NH:9][c:10]1[c:11]([NH:18][CH:19]2[CH2:20][CH2:21]2)[cH:12][c:13]([F:14])[c:15]([F:16])[cH:17]1>CC(=O)O>[CH3:1][C:2]([CH3:3])([OH:4])[c:5]1[cH:6][c:7](-[c:8]2[n:9][c:10]3[c:11]([cH:12][c:13]([F:14])[c:15]([F:16])[cH:17]3)[n:18]2[CH:19]2[CH2:20][CH2:21]2)[cH:22][n:23][cH:24]1\"}",
"molecule": {
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"smiles": "CC(C)(O)c1cncc(-c2nc3cc(F)c(F)cc3n2C2CC2)c1"
},
"children": [
{
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"parentId": "cmisc086i02f25iddiux7wmvh",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130317057A1;0215;1454275\",\"rsmi\":\"O[C:10]([c:9]1[cH:8][n:7][cH:6][c:5]([C:2]([CH3:1])([CH3:3])[OH:4])[cH:25]1)=[O:11].[NH2:12][c:13]1[c:14]([NH:15][CH:16]2[CH2:17][CH2:18]2)[cH:19][c:20]([F:21])[c:22]([F:23])[cH:24]1>CCN(C(C)C)C(C)C.CN(C)C(On1nnc2cccnc21)=[N+](C)C.ClCCl.F[PH](F)(F)(F)(F)F.On1nnc2cccnc21>[CH3:1][C:2]([CH3:3])([OH:4])[c:5]1[cH:6][n:7][cH:8][c:9]([C:10](=[O:11])[NH:12][c:13]2[c:14]([NH:15][CH:16]3[CH2:17][CH2:18]3)[cH:19][c:20]([F:21])[c:22]([F:23])[cH:24]2)[cH:25]1\"}",
"molecule": {
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"inchikey": "LECQGJSSQIHPMB-UHFFFAOYSA-N",
"smiles": "CC(C)(O)c1cncc(C(=O)Nc2cc(F)c(F)cc2NC2CC2)c1"
},
"children": [
{
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"metadata": "{\"ID\":\"US20130317057A1;0213;1454274\",\"rsmi\":\"C[O:12][C:10]([c:9]1[cH:8][n:7][cH:6][c:5]([C:2]([CH3:1])([CH3:3])[OH:4])[cH:13]1)=[O:11]>CO.[Na+].O>[CH3:1][C:2]([CH3:3])([OH:4])[c:5]1[cH:6][n:7][cH:8][c:9]([C:10](=[O:11])[OH:12])[cH:13]1\"}",
"molecule": {
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"inchikey": "ZHMCIHCFHJXTTG-UHFFFAOYSA-N",
"smiles": "CC(C)(O)c1cncc(C(=O)O)c1"
},
"children": [
{
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"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "gpqql4hmc3s84qvrpuct6sd1",
"inchikey": "UPVZUVYISQEBGY-UHFFFAOYSA-N",
"smiles": "COC(=O)c1cncc(C(C)(C)O)c1"
},
"children": []
}
]
},
{
"id": "cmisc086j02f65idd535ms0ld",
"routeId": "cmisc086h02f05iddplc07wox",
"moleculeId": "p1ay6zfw548h0xgsga08onq6",
"parentId": "cmisc086i02f45idddhc41y62",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130317057A1;0211;1454273\",\"rsmi\":\"O=[N+:1]([O-])[c:2]1[cH:3][c:4]([F:5])[c:6]([F:7])[cH:8][c:9]1[NH:10][CH:11]1[CH2:12][CH2:13]1>CO.[Pd]>[NH2:1][c:2]1[cH:3][c:4]([F:5])[c:6]([F:7])[cH:8][c:9]1[NH:10][CH:11]1[CH2:12][CH2:13]1\"}",
"molecule": {
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"inchikey": "RZEODQGBDQOYAI-UHFFFAOYSA-N",
"smiles": "Nc1cc(F)c(F)cc1NC1CC1"
},
"children": [
{
"id": "cmisc086j02f85idd7lwl3zxv",
"routeId": "cmisc086h02f05iddplc07wox",
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"parentId": "cmisc086j02f65idd535ms0ld",
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"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20130317057A1;0209;1454272\",\"rsmi\":\"F[c:5]1[c:4]([N+:2](=[O:1])[O-:3])[cH:15][c:13]([F:14])[c:11]([F:12])[cH:10]1.[NH2:6][CH:7]1[CH2:8][CH2:9]1>ClCCl.O=C(O)O.F.[K+].[K+].[K+]>[O:1]=[N+:2]([O-:3])[c:4]1[c:5]([NH:6][CH:7]2[CH2:8][CH2:9]2)[cH:10][c:11]([F:12])[c:13]([F:14])[cH:15]1\"}",
"molecule": {
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"inchikey": "XDTLZKOZOUBESV-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1cc(F)c(F)cc1NC1CC1"
},
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{
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"molecule": {
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"smiles": "NC1CC1"
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{
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"molecule": {
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"inchikey": "ROJNMGYMBLNTPK-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1cc(F)c(F)cc1F"
},
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}
]
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}
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},
{
"id": "cmisc086i02f35iddyj5v8v5w",
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"molecule": {
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"smiles": "CI"
},
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}
]
}
}