Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCn1ncc2c(NC3CC3)c(C3=NOC4(CCCCC4)C3)cnc21
InChiKey
HTBLBHHGZZBQSS-UHFFFAOYSA-N
Route Content Hash
b39740c91250bbe75baeecef99c53fef38194bcc742b32872c4bdbe40dbb30f5
Route Signature
9341c3aa625a3cd897c7eba49c7758306d00b85b1500759dddef511f37ccb120
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": "cmisc00kw03la19ddka3953vk",
"signature": "9341c3aa625a3cd897c7eba49c7758306d00b85b1500759dddef511f37ccb120",
"contentHash": "b39740c91250bbe75baeecef99c53fef38194bcc742b32872c4bdbe40dbb30f5",
"length": 6,
"isConvergent": false
},
"target": {
"id": "cmisc0d9x02gra8dds5ehachz",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-00975",
"moleculeId": "kvs5b7f1caf9f0j7xopitjb1",
"routeLength": 6,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "kvs5b7f1caf9f0j7xopitjb1",
"inchikey": "HTBLBHHGZZBQSS-UHFFFAOYSA-N",
"smiles": "CCn1ncc2c(NC3CC3)c(C3=NOC4(CCCCC4)C3)cnc21"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc00kx03lb19ddvkg9seaq",
"routeId": "cmisc00kw03la19ddka3953vk",
"moleculeId": "kvs5b7f1caf9f0j7xopitjb1",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100022571A1;0109;827832\",\"rsmi\":\"[C:14]1(=[CH2:20])[CH2:15][CH2:16][CH2:17][CH2:18][CH2:19]1.[CH3:1][CH2:2][n:3]1[n:4][cH:5][c:6]2[c:7]1[n:8][cH:9][c:10]([CH:11]=[N:12][OH:13])[c:21]2[NH:22][CH:23]1[CH2:24][CH2:25]1>C1CCOC1.[Na+].OCl>[CH3:1][CH2:2][n:3]1[n:4][cH:5][c:6]2[c:7]1[n:8][cH:9][c:10]([C:11]1=[N:12][O:13][C:14]3([CH2:15][CH2:16][CH2:17][CH2:18][CH2:19]3)[CH2:20]1)[c:21]2[NH:22][CH:23]1[CH2:24][CH2:25]1\"}",
"molecule": {
"id": "kvs5b7f1caf9f0j7xopitjb1",
"inchikey": "HTBLBHHGZZBQSS-UHFFFAOYSA-N",
"smiles": "CCn1ncc2c(NC3CC3)c(C3=NOC4(CCCCC4)C3)cnc21"
},
"children": [
{
"id": "cmisc00kx03lc19ddm5adutm0",
"routeId": "cmisc00kw03la19ddka3953vk",
"moleculeId": "fquyr1brxqrgm7gqy5cey4do",
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"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "fquyr1brxqrgm7gqy5cey4do",
"inchikey": "YULMNMJFAZWLLN-UHFFFAOYSA-N",
"smiles": "C=C1CCCCC1"
},
"children": []
},
{
"id": "cmisc00kx03ld19ddtookwgkv",
"routeId": "cmisc00kw03la19ddka3953vk",
"moleculeId": "x2wm3wbfbxae9ips2ylq4h3g",
"parentId": "cmisc00kx03lb19ddvkg9seaq",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100022571A1;0104;827831\",\"rsmi\":\"O=[CH:13][c:12]1[c:7]([NH:8][CH:9]2[CH2:10][CH2:11]2)[c:6]2[cH:5][n:4][n:3]([CH2:2][CH3:1])[c:18]2[n:17][cH:16]1.[NH2:14][OH:15]>CC(=O)O.CCO.Cl.[Na+]>[CH3:1][CH2:2][n:3]1[n:4][cH:5][c:6]2[c:7]([NH:8][CH:9]3[CH2:10][CH2:11]3)[c:12]([CH:13]=[N:14][OH:15])[cH:16][n:17][c:18]12\"}",
"molecule": {
"id": "x2wm3wbfbxae9ips2ylq4h3g",
"inchikey": "HBWKCUWXXHRWAO-UHFFFAOYSA-N",
"smiles": "CCn1ncc2c(NC3CC3)c(C=NO)cnc21"
},
"children": [
{
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"moleculeId": "ujnn87xp8lavf9o0cj2v6apc",
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100022571A1;0099;827830\",\"rsmi\":\"CON(C)[C:13]([c:12]1[c:7]([NH:8][CH:9]2[CH2:10][CH2:11]2)[c:6]2[cH:5][n:4][n:3]([CH2:2][CH3:1])[c:17]2[n:16][cH:15]1)=[O:14]>COCCO[AlH]OCCOC.Cc1ccccc1.O=C(O)CC(O)(CC(=O)O)C(=O)O.[Na+]>[CH3:1][CH2:2][n:3]1[n:4][cH:5][c:6]2[c:7]([NH:8][CH:9]3[CH2:10][CH2:11]3)[c:12]([CH:13]=[O:14])[cH:15][n:16][c:17]12\"}",
"molecule": {
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"inchikey": "KAFIDEYOEYNCFW-UHFFFAOYSA-N",
"smiles": "CCn1ncc2c(NC3CC3)c(C=O)cnc21"
},
"children": [
{
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"metadata": "{\"ID\":\"US20100022571A1;0094;827829\",\"rsmi\":\"O[C:13]([c:12]1[c:7]([NH:8][CH:9]2[CH2:10][CH2:11]2)[c:6]2[cH:5][n:4][n:3]([CH2:2][CH3:1])[c:21]2[n:20][cH:19]1)=[O:14].[NH:15]([CH3:16])[O:17][CH3:18]>CCN=C=NCCCN(C)C.CN(C)C=O.CN1CCOCC1.Cl.Cl.O.Oc1cccc2[nH]nnc12>[CH3:1][CH2:2][n:3]1[n:4][cH:5][c:6]2[c:7]([NH:8][CH:9]3[CH2:10][CH2:11]3)[c:12]([C:13](=[O:14])[N:15]([CH3:16])[O:17][CH3:18])[cH:19][n:20][c:21]12\"}",
"molecule": {
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"inchikey": "RNYKJZDYJNBQKR-UHFFFAOYSA-N",
"smiles": "CCn1ncc2c(NC3CC3)c(C(=O)N(C)OC)cnc21"
},
"children": [
{
"id": "cmisc00kx03lh19ddfil2tf86",
"routeId": "cmisc00kw03la19ddka3953vk",
"moleculeId": "na78rtteegy6l8nuldlk514m",
"parentId": "cmisc00kx03lg19ddyyzjhp9c",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100022571A1;0089;827828\",\"rsmi\":\"CC[O:15][C:13]([c:12]1[c:7]([NH:8][CH:9]2[CH2:10][CH2:11]2)[c:6]2[cH:5][n:4][n:3]([CH2:2][CH3:1])[c:18]2[n:17][cH:16]1)=[O:14]>CCO.O.[Na+].O>[CH3:1][CH2:2][n:3]1[n:4][cH:5][c:6]2[c:7]([NH:8][CH:9]3[CH2:10][CH2:11]3)[c:12]([C:13](=[O:14])[OH:15])[cH:16][n:17][c:18]12\"}",
"molecule": {
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"smiles": "CCn1ncc2c(NC3CC3)c(C(=O)O)cnc21"
},
"children": [
{
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100022571A1;0084;827827\",\"rsmi\":\"Cl[c:11]1[c:6]([C:4]([O:3][CH2:2][CH3:1])=[O:5])[cH:7][n:8][c:9]2[c:10]1[cH:16][n:17][n:18]2[CH2:19][CH3:20].[NH2:12][CH:13]1[CH2:14][CH2:15]1>CC#N>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[cH:7][n:8][c:9]2[c:10]([c:11]1[NH:12][CH:13]1[CH2:14][CH2:15]1)[cH:16][n:17][n:18]2[CH2:19][CH3:20]\"}",
"molecule": {
"id": "bfw62nqimpwale350lxp269n",
"inchikey": "BGAIHLXXDKWJJX-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1cnc2c(cnn2CC)c1NC1CC1"
},
"children": [
{
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"molecule": {
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"inchikey": "RCQMGWFLFNPCJC-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1cnc2c(cnn2CC)c1Cl"
},
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},
{
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"molecule": {
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"smiles": "NC1CC1"
},
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}
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]
},
{
"id": "cmisc00kx03li19dddecwnq3w",
"routeId": "cmisc00kw03la19ddka3953vk",
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"molecule": {
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"smiles": "CNOC"
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}
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}
]
},
{
"id": "cmisc00kx03lf19dd8ac5jrk8",
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"molecule": {
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"smiles": "NO"
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}
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]
}
}