Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCCc1nc2cc(N(Cc3ccccc3)C(=O)C(C)C)ccc2n1CC(=O)O
InChiKey
PAYFBLSGLXEGBD-UHFFFAOYSA-N
Route Content Hash
51a257c502d4e352ce2dc98026603ce71b8fd41032007e417aa8a7eaeb477b64
Route Signature
29f86a423647ccbb95658eff455ba80ed56745db0b5c561c77ae88e3d78dbebe
Synthesis route with 8 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc043600au3oddhu5sz3o9",
"signature": "29f86a423647ccbb95658eff455ba80ed56745db0b5c561c77ae88e3d78dbebe",
"contentHash": "51a257c502d4e352ce2dc98026603ce71b8fd41032007e417aa8a7eaeb477b64",
"length": 8,
"isConvergent": false
},
"target": {
"id": "cmisc043600at3odd79rybqnj",
"benchmarkSetId": "cmisc03z600003oddt8xnrkvq",
"targetId": "n5-00106",
"moleculeId": "ttxbpqwljg6imo48tlhgp86f",
"routeLength": 8,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "ttxbpqwljg6imo48tlhgp86f",
"inchikey": "PAYFBLSGLXEGBD-UHFFFAOYSA-N",
"smiles": "CCCc1nc2cc(N(Cc3ccccc3)C(=O)C(C)C)ccc2n1CC(=O)O"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc043700av3odd6nckwjfl",
"routeId": "cmisc043600au3oddhu5sz3o9",
"moleculeId": "ttxbpqwljg6imo48tlhgp86f",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20060106081A1;0377;349980\",\"rsmi\":\"CC(C)(C)[O:29][C:27]([CH2:26][n:25]1[c:4]([CH2:3][CH2:2][CH3:1])[n:5][c:6]2[c:7]1[cH:8][cH:9][c:10]([N:11]([CH2:12][c:13]1[cH:14][cH:15][cH:16][cH:17][cH:18]1)[C:19](=[O:20])[CH:21]([CH3:22])[CH3:23])[cH:24]2)=[O:28]>O=C(O)C(F)(F)F>[CH3:1][CH2:2][CH2:3][c:4]1[n:5][c:6]2[c:7]([cH:8][cH:9][c:10]([N:11]([CH2:12][c:13]3[cH:14][cH:15][cH:16][cH:17][cH:18]3)[C:19](=[O:20])[CH:21]([CH3:22])[CH3:23])[cH:24]2)[n:25]1[CH2:26][C:27](=[O:28])[OH:29]\"}",
"molecule": {
"id": "ttxbpqwljg6imo48tlhgp86f",
"inchikey": "PAYFBLSGLXEGBD-UHFFFAOYSA-N",
"smiles": "CCCc1nc2cc(N(Cc3ccccc3)C(=O)C(C)C)ccc2n1CC(=O)O"
},
"children": [
{
"id": "cmisc043700aw3oddxorxf4fp",
"routeId": "cmisc043600au3oddhu5sz3o9",
"moleculeId": "dvzzc8yhzau05znld9yl6ceo",
"parentId": "cmisc043700av3odd6nckwjfl",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20060106081A1;0376;349979\",\"rsmi\":\"Cl[C:19](=[O:20])[CH:21]([CH3:22])[CH3:23].[CH3:1][CH2:2][CH2:3][c:4]1[n:5][c:6]2[c:7]([cH:8][cH:9][c:10]([NH:11][CH2:12][c:13]3[cH:14][cH:15][cH:16][cH:17][cH:18]3)[cH:24]2)[n:25]1[CH2:26][C:27](=[O:28])[O:29][C:30]([CH3:31])([CH3:32])[CH3:33]>CCN(C(C)C)C(C)C.CN(C)c1ccncc1.Cl.ClCCl>[CH3:1][CH2:2][CH2:3][c:4]1[n:5][c:6]2[c:7]([cH:8][cH:9][c:10]([N:11]([CH2:12][c:13]3[cH:14][cH:15][cH:16][cH:17][cH:18]3)[C:19](=[O:20])[CH:21]([CH3:22])[CH3:23])[cH:24]2)[n:25]1[CH2:26][C:27](=[O:28])[O:29][C:30]([CH3:31])([CH3:32])[CH3:33]\"}",
"molecule": {
"id": "dvzzc8yhzau05znld9yl6ceo",
"inchikey": "QSTBEUDULMFTFH-UHFFFAOYSA-N",
"smiles": "CCCc1nc2cc(N(Cc3ccccc3)C(=O)C(C)C)ccc2n1CC(=O)OC(C)(C)C"
},
"children": [
{
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"moleculeId": "yothu4c2p1apretgd4atu1c2",
"parentId": "cmisc043700aw3oddxorxf4fp",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "yothu4c2p1apretgd4atu1c2",
"inchikey": "DGMOBVGABMBZSB-UHFFFAOYSA-N",
"smiles": "CC(C)C(=O)Cl"
},
"children": []
},
{
"id": "cmisc043700ay3odd9d7t1ih6",
"routeId": "cmisc043600au3oddhu5sz3o9",
"moleculeId": "jt9432fmm5jpag51ald57aw2",
"parentId": "cmisc043700aw3oddxorxf4fp",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20060106081A1;0373;349976\",\"rsmi\":\"O=[CH:12][c:13]1[cH:14][cH:15][cH:16][cH:17][cH:18]1.[CH3:1][CH2:2][CH2:3][c:4]1[n:5][c:6]2[c:7]([cH:8][cH:9][c:10]([NH2:11])[cH:19]2)[n:20]1[CH2:21][C:22](=[O:23])[O:24][C:25]([CH3:26])([CH3:27])[CH3:28]>CC(=O)OB(OC(C)=O)OC(C)=O.ClCCCl.O.[Na+]>[CH3:1][CH2:2][CH2:3][c:4]1[n:5][c:6]2[c:7]([cH:8][cH:9][c:10]([NH:11][CH2:12][c:13]3[cH:14][cH:15][cH:16][cH:17][cH:18]3)[cH:19]2)[n:20]1[CH2:21][C:22](=[O:23])[O:24][C:25]([CH3:26])([CH3:27])[CH3:28]\"}",
"molecule": {
"id": "jt9432fmm5jpag51ald57aw2",
"inchikey": "HUZPLJCWTHYRPG-UHFFFAOYSA-N",
"smiles": "CCCc1nc2cc(NCc3ccccc3)ccc2n1CC(=O)OC(C)(C)C"
},
"children": [
{
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"routeId": "cmisc043600au3oddhu5sz3o9",
"moleculeId": "xntcb05veimxd8kujq4jm97w",
"parentId": "cmisc043700ay3odd9d7t1ih6",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20060106081A1;0290;349933\",\"rsmi\":\"CC(C)(C)OC(=O)[NH:11][c:10]1[cH:9][cH:8][c:7]2[c:6]([n:5][c:4]([CH2:3][CH2:2][CH3:1])[n:13]2[CH2:14][C:15](=[O:16])[O:17][C:18]([CH3:19])([CH3:20])[CH3:21])[cH:12]1>C1COCCO1.Cl>[CH3:1][CH2:2][CH2:3][c:4]1[n:5][c:6]2[c:7]([cH:8][cH:9][c:10]([NH2:11])[cH:12]2)[n:13]1[CH2:14][C:15](=[O:16])[O:17][C:18]([CH3:19])([CH3:20])[CH3:21]\"}",
"molecule": {
"id": "xntcb05veimxd8kujq4jm97w",
"inchikey": "TVXVRBZRTMBZLV-UHFFFAOYSA-N",
"smiles": "CCCc1nc2cc(N)ccc2n1CC(=O)OC(C)(C)C"
},
"children": [
{
"id": "cmisc043800b13odd73c6j2vx",
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"parentId": "cmisc043700az3oddoks4izmq",
"isLeaf": false,
"reactionHash": null,
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"metadata": "{\"ID\":\"US20060106081A1;0371;349975\",\"rsmi\":\"O=[CH:4][CH2:3][CH2:2][CH3:1].[NH2:5][c:6]1[c:7]([NH:20][CH2:21][C:22](=[O:23])[O:24][C:25]([CH3:26])([CH3:27])[CH3:28])[cH:8][cH:9][c:10]([NH:11][C:12](=[O:13])[O:14][C:15]([CH3:16])([CH3:17])[CH3:18])[cH:19]1>CC(=O)O.CCO>[CH3:1][CH2:2][CH2:3][c:4]1[n:5][c:6]2[c:7]([cH:8][cH:9][c:10]([NH:11][C:12](=[O:13])[O:14][C:15]([CH3:16])([CH3:17])[CH3:18])[cH:19]2)[n:20]1[CH2:21][C:22](=[O:23])[O:24][C:25]([CH3:26])([CH3:27])[CH3:28]\"}",
"molecule": {
"id": "ir4kiz75yqjyfosn5652ky44",
"inchikey": "BPUJNFYDQFPUPQ-UHFFFAOYSA-N",
"smiles": "CCCc1nc2cc(NC(=O)OC(C)(C)C)ccc2n1CC(=O)OC(C)(C)C"
},
"children": [
{
"id": "cmisc043800b23odd6pkqto88",
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"moleculeId": "dz2mzano24681kgh3nandfew",
"parentId": "cmisc043800b13odd73c6j2vx",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20060106081A1;0287;349931\",\"rsmi\":\"O=[N+:12]([O-])[c:11]1[c:10]([NH:9][CH2:8][C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[cH:24][cH:23][c:14]([NH:15][C:16](=[O:17])[O:18][C:19]([CH3:20])([CH3:21])[CH3:22])[cH:13]1>CCO.[Pd]>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[CH2:8][NH:9][c:10]1[c:11]([NH2:12])[cH:13][c:14]([NH:15][C:16](=[O:17])[O:18][C:19]([CH3:20])([CH3:21])[CH3:22])[cH:23][cH:24]1\"}",
"molecule": {
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"inchikey": "GUCODNNZLOYZLH-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)CNc1ccc(NC(=O)OC(C)(C)C)cc1N"
},
"children": [
{
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"metadata": "{\"ID\":\"US20060106081A1;0369;349973\",\"rsmi\":\"F[c:10]1[c:11]([N+:12](=[O:13])[O-:14])[cH:15][c:16]([NH:17][C:18](=[O:19])[O:20][C:21]([CH3:22])([CH3:23])[CH3:24])[cH:25][cH:26]1.[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[CH2:8][NH2:9]>CS(C)=O.Cl.O=C(O)O.[Na+]>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[CH2:8][NH:9][c:10]1[c:11]([N+:12](=[O:13])[O-:14])[cH:15][c:16]([NH:17][C:18](=[O:19])[O:20][C:21]([CH3:22])([CH3:23])[CH3:24])[cH:25][cH:26]1\"}",
"molecule": {
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},
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{
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{
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"metadata": "{\"ID\":\"US20060106081A1;0285;349930\",\"rsmi\":\"CC(C)(C)OC(=O)O[C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7].[NH2:8][c:9]1[cH:10][c:11]([N+:12](=[O:13])[O-:14])[c:15]([F:16])[cH:17][cH:18]1>C1CCOC1>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][c:9]1[cH:10][c:11]([N+:12](=[O:13])[O-:14])[c:15]([F:16])[cH:17][cH:18]1\"}",
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},
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{
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{
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{
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{
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}
}