Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCOC(=O)C1=CN2C(CC1=O)c1c(cc(OCCCOC)c(F)c1F)CC2C(C)C
InChiKey
VCRAAKGDIKJHKE-UHFFFAOYSA-N
Route Content Hash
c603b3facac215beab839931a777f2e6cce5616399838dd9752cdf16fedb7b36
Route Signature
e37ac1a56117b9e435f829a50591fa670c53e1890505cd2baa8ca5865d71fa85
Synthesis route with 6 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc00pn044y19ddwmno3jhm",
"signature": "e37ac1a56117b9e435f829a50591fa670c53e1890505cd2baa8ca5865d71fa85",
"contentHash": "c603b3facac215beab839931a777f2e6cce5616399838dd9752cdf16fedb7b36",
"length": 6,
"isConvergent": false
},
"target": {
"id": "cmisc0dcr02uua8dddnnjq5vr",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-00226",
"moleculeId": "p6bp61rs7blqsrqufqxc417a",
"routeLength": 6,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "p6bp61rs7blqsrqufqxc417a",
"inchikey": "VCRAAKGDIKJHKE-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C1=CN2C(CC1=O)c1c(cc(OCCCOC)c(F)c1F)CC2C(C)C"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc00po044z19ddkreynmve",
"routeId": "cmisc00pn044y19ddwmno3jhm",
"moleculeId": "p6bp61rs7blqsrqufqxc417a",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150210682A1;2092;1727239\",\"rsmi\":\"CCO[CH:7]=[C:6]([C:4]([O:3][CH2:2][CH3:1])=[O:5])[C:11]([CH3:10])=[O:12].[N:8]1=[CH:9][c:13]2[c:14]([cH:15][c:16]([O:17][CH2:18][CH2:19][CH2:20][O:21][CH3:22])[c:23]([F:24])[c:25]2[F:26])[CH2:27][CH:28]1[CH:29]([CH3:30])[CH3:31]>CCO>[CH3:1][CH2:2][O:3][C:4](=[O:5])[C:6]1=[CH:7][N:8]2[CH:9]([CH2:10][C:11]1=[O:12])[c:13]1[c:14]([cH:15][c:16]([O:17][CH2:18][CH2:19][CH2:20][O:21][CH3:22])[c:23]([F:24])[c:25]1[F:26])[CH2:27][CH:28]2[CH:29]([CH3:30])[CH3:31]\"}",
"molecule": {
"id": "p6bp61rs7blqsrqufqxc417a",
"inchikey": "VCRAAKGDIKJHKE-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C1=CN2C(CC1=O)c1c(cc(OCCCOC)c(F)c1F)CC2C(C)C"
},
"children": [
{
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"isLeaf": true,
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"molecule": {
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"inchikey": "FNASCUBBFNCFQO-UHFFFAOYSA-N",
"smiles": "CCOC=C(C(C)=O)C(=O)OCC"
},
"children": []
},
{
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"isLeaf": false,
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"metadata": "{\"ID\":\"US20150210682A1;2090;1727238\",\"rsmi\":\"O=[CH:13][NH:14][CH:15]([CH:16]([CH3:17])[CH3:18])[CH2:19][c:20]1[cH:12][c:10]([F:11])[c:8]([F:9])[c:7]([O:6][CH2:5][CH2:4][CH2:3][O:2][CH3:1])[cH:21]1>CC#N.O=P(Cl)(Cl)Cl>[CH3:1][O:2][CH2:3][CH2:4][CH2:5][O:6][c:7]1[c:8]([F:9])[c:10]([F:11])[c:12]2[c:20]([cH:21]1)[CH2:19][CH:15]([CH:16]([CH3:17])[CH3:18])[N:14]=[CH:13]2\"}",
"molecule": {
"id": "tnrwna9k7uca6gwiay3hjda2",
"inchikey": "ARJRINJVIPYCKM-UHFFFAOYSA-N",
"smiles": "COCCCOc1cc2c(c(F)c1F)C=NC(C(C)C)C2"
},
"children": [
{
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"parentId": "cmisc00po045119ddhbtexxhz",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150210682A1;2088;1727237\",\"rsmi\":\"O[CH:13]=[O:14].[CH3:1][O:2][CH2:3][CH2:4][CH2:5][O:6][c:7]1[cH:8][c:9]([CH2:10][CH:11]([NH2:12])[CH:15]([CH3:16])[CH3:17])[cH:18][c:19]([F:20])[c:21]1[F:22]>C1COCCO1>[CH3:1][O:2][CH2:3][CH2:4][CH2:5][O:6][c:7]1[cH:8][c:9]([CH2:10][CH:11]([NH:12][CH:13]=[O:14])[CH:15]([CH3:16])[CH3:17])[cH:18][c:19]([F:20])[c:21]1[F:22]\"}",
"molecule": {
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},
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{
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"metadata": "{\"ID\":\"US20150210682A1;2086;1727236\",\"rsmi\":\"O=[C:11]([CH2:10][c:9]1[cH:8][c:7]([O:6][CH2:5][CH2:4][CH2:3][O:2][CH3:1])[c:19]([F:20])[c:17]([F:18])[cH:16]1)[CH:13]([CH3:14])[CH3:15].[NH3:12]>CC(=O)O.CO.BC#N.[Na+]>[CH3:1][O:2][CH2:3][CH2:4][CH2:5][O:6][c:7]1[cH:8][c:9]([CH2:10][CH:11]([NH2:12])[CH:13]([CH3:14])[CH3:15])[cH:16][c:17]([F:18])[c:19]1[F:20]\"}",
"molecule": {
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"inchikey": "NAUFRKPVOQSIJF-UHFFFAOYSA-N",
"smiles": "COCCCOc1cc(CC(N)C(C)C)cc(F)c1F"
},
"children": [
{
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"parentId": "cmisc00pp045319ddjt389mps",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150210682A1;2084;1727235\",\"rsmi\":\"Br[c:9]1[cH:8][c:7]([O:6][CH2:5][CH2:4][CH2:3][O:2][CH3:1])[c:19]([F:20])[c:17]([F:18])[cH:16]1.[CH3:10][C:11](=[O:12])[CH:13]([CH3:14])[CH3:15]>C1CCOC1.CC(C)(C)O.CC1(C)c2cccc(P(c3ccccc3)c3ccccc3)c2Oc2c(P(c3ccccc3)c3ccccc3)cccc21.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.[Na+].[Pd].[Pd]>[CH3:1][O:2][CH2:3][CH2:4][CH2:5][O:6][c:7]1[cH:8][c:9]([CH2:10][C:11](=[O:12])[CH:13]([CH3:14])[CH3:15])[cH:16][c:17]([F:18])[c:19]1[F:20]\"}",
"molecule": {
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"smiles": "COCCCOc1cc(CC(=O)C(C)C)cc(F)c1F"
},
"children": [
{
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"molecule": {
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"inchikey": "SYBYTAAJFKOIEJ-UHFFFAOYSA-N",
"smiles": "CC(=O)C(C)C"
},
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{
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"metadata": "{\"ID\":\"US20150210682A1;2082;1727234\",\"rsmi\":\"Br[CH2:5][CH2:4][CH2:3][O:2][CH3:1].[OH:6][c:7]1[cH:8][c:9]([Br:10])[cH:11][c:12]([F:13])[c:14]1[F:15]>CN(C)C=O.O=C(O)O.[K+].[K+]>[CH3:1][O:2][CH2:3][CH2:4][CH2:5][O:6][c:7]1[cH:8][c:9]([Br:10])[cH:11][c:12]([F:13])[c:14]1[F:15]\"}",
"molecule": {
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{
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{
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{
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{
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]
}
]
}
}