Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cn1cnc2c(C#N)nc(-c3ccc(O)c(C(F)(F)F)c3)cc21
InChiKey
BKUOCVXPMUEPRJ-UHFFFAOYSA-N
Route Content Hash
c70743416ddfd8cfafd7194ac093111f93d0bc09f7ba759df6b9d41b3f719487
Route Signature
6d3b3f85a64f56df660b3e0f1acc24de9a60fd00f13632055270fe80cd774f5b
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": "cmisbzx0h01avzfddhfzemi1a",
"signature": "6d3b3f85a64f56df660b3e0f1acc24de9a60fd00f13632055270fe80cd774f5b",
"contentHash": "c70743416ddfd8cfafd7194ac093111f93d0bc09f7ba759df6b9d41b3f719487",
"length": 5,
"isConvergent": true
},
"target": {
"id": "cmisc0g0c01q0boddqr7l1zne",
"benchmarkSetId": "cmisc0flu0000boddjstwifeo",
"targetId": "n5-00278",
"moleculeId": "yp5ahfb5izhubf6kkd1bvzf2",
"routeLength": 5,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "yp5ahfb5izhubf6kkd1bvzf2",
"inchikey": "BKUOCVXPMUEPRJ-UHFFFAOYSA-N",
"smiles": "Cn1cnc2c(C#N)nc(-c3ccc(O)c(C(F)(F)F)c3)cc21"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzx0j01awzfdddnkiddml",
"routeId": "cmisbzx0h01avzfddhfzemi1a",
"moleculeId": "yp5ahfb5izhubf6kkd1bvzf2",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100184761A1;0203;914984\",\"rsmi\":\"COCCOC[O:17][c:16]1[c:11]([C:12]([F:13])([F:14])[F:15])[cH:10][c:9](-[c:8]2[cH:7][c:6]3[n:2]([CH3:1])[cH:3][n:4][c:5]3[c:21]([C:22]#[N:23])[n:20]2)[cH:19][cH:18]1>C1CCOC1.Cl.Cl.[Na+]>[CH3:1][n:2]1[cH:3][n:4][c:5]2[c:6]1[cH:7][c:8](-[c:9]1[cH:10][c:11]([C:12]([F:13])([F:14])[F:15])[c:16]([OH:17])[cH:18][cH:19]1)[n:20][c:21]2[C:22]#[N:23]\"}",
"molecule": {
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"inchikey": "BKUOCVXPMUEPRJ-UHFFFAOYSA-N",
"smiles": "Cn1cnc2c(C#N)nc(-c3ccc(O)c(C(F)(F)F)c3)cc21"
},
"children": [
{
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"metadata": "{\"ID\":\"US20100184761A1;0202;914983\",\"rsmi\":\"Cl[c:16]1[cH:17][c:18]2[c:19]([n:20][cH:21][n:22]2[CH3:23])[c:24]([C:25]#[N:26])[n:27]1.OB(O)[c:15]1[cH:14][c:9]([C:10]([F:11])([F:12])[F:13])[c:8]([O:7][CH2:6][O:5][CH2:4][CH2:3][O:2][CH3:1])[cH:29][cH:28]1>C1CCC(P(C2CCCCC2)C2CCCCC2)CC1.C1COCCO1.O.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.O=P(O)(O)O.[K+].[K+].[K+].[Pd].[Pd]>[CH3:1][O:2][CH2:3][CH2:4][O:5][CH2:6][O:7][c:8]1[c:9]([C:10]([F:11])([F:12])[F:13])[cH:14][c:15](-[c:16]2[cH:17][c:18]3[c:19]([n:20][cH:21][n:22]3[CH3:23])[c:24]([C:25]#[N:26])[n:27]2)[cH:28][cH:29]1\"}",
"molecule": {
"id": "yae429kzgqdkjuwc0g1pugjf",
"inchikey": "LUFFQSOBIQCIQS-UHFFFAOYSA-N",
"smiles": "COCCOCOc1ccc(-c2cc3c(ncn3C)c(C#N)n2)cc1C(F)(F)F"
},
"children": [
{
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100184761A1;0200;914982\",\"rsmi\":\"Br[c:15]1[cH:14][c:9]([C:10]([F:11])([F:12])[F:13])[c:8]([O:7][CH2:6][O:5][CH2:4][CH2:3][O:2][CH3:1])[cH:20][cH:19]1.CC(C)O[B:16]([O:17]C(C)C)[O:18]C(C)C>C1CCOC1.O.[Li]CCCC>[CH3:1][O:2][CH2:3][CH2:4][O:5][CH2:6][O:7][c:8]1[c:9]([C:10]([F:11])([F:12])[F:13])[cH:14][c:15]([B:16]([OH:17])[OH:18])[cH:19][cH:20]1\"}",
"molecule": {
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"smiles": "COCCOCOc1ccc(B(O)O)cc1C(F)(F)F"
},
"children": [
{
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"molecule": {
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"smiles": "CC(C)OB(OC(C)C)OC(C)C"
},
"children": []
},
{
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"reactionHash": null,
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"metadata": "{\"ID\":\"US20100184761A1;0199;914981\",\"rsmi\":\"Cl[CH2:6][O:5][CH2:4][CH2:3][O:2][CH3:1].[OH:7][c:8]1[c:9]([C:10]([F:11])([F:12])[F:13])[cH:14][c:15]([Br:16])[cH:17][cH:18]1>C1CCOC1.[HH].[Na+]>[CH3:1][O:2][CH2:3][CH2:4][O:5][CH2:6][O:7][c:8]1[c:9]([C:10]([F:11])([F:12])[F:13])[cH:14][c:15]([Br:16])[cH:17][cH:18]1\"}",
"molecule": {
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"inchikey": "ITACEYFYAGBACM-UHFFFAOYSA-N",
"smiles": "COCCOCOc1ccc(Br)cc1C(F)(F)F"
},
"children": [
{
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"routeId": "cmisbzx0h01avzfddhfzemi1a",
"moleculeId": "nser98kkpqutuwqumgqbpr3q",
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"molecule": {
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{
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"molecule": {
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"smiles": "Oc1ccc(Br)cc1C(F)(F)F"
},
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}
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]
},
{
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100184761A1;0097;914960\",\"rsmi\":\"CCO[CH:3](OCC)OCC.[CH3:1][NH:2][c:6]1[c:5]([NH2:4])[c:11]([C:12]#[N:13])[n:10][c:8]([Cl:9])[cH:7]1>CC(=O)O.CCOC(C)=O.ClCCl>[CH3:1][n:2]1[cH:3][n:4][c:5]2[c:6]1[cH:7][c:8]([Cl:9])[n:10][c:11]2[C:12]#[N:13]\"}",
"molecule": {
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"smiles": "Cn1cnc2c(C#N)nc(Cl)cc21"
},
"children": [
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{
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"metadata": "{\"ID\":\"US20100184761A1;0096;914959\",\"rsmi\":\"O=[N+:5]([O-])[c:4]1[c:3]([NH:2][CH3:1])[cH:12][c:10]([Cl:11])[n:9][c:6]1[C:7]#[N:8]>CCO.CCOC(C)=O.Cl[Sn]Cl.O.O.N.O>[CH3:1][NH:2][c:3]1[c:4]([NH2:5])[c:6]([C:7]#[N:8])[n:9][c:10]([Cl:11])[cH:12]1\"}",
"molecule": {
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{
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}
]
}
}