Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Ic1ccc2nc(-c3ccc(-c4cc[nH]n4)cc3)cn2c1
InChiKey
OLFQWTDIJLVADS-UHFFFAOYSA-N
Route Content Hash
f4aa2a9f7e0662bcef4c9113a7fb1c92a794527c35282d729b8221b700731e2c
Route Signature
f1bb59934b5ef85c3d9bbf6a5c3f8fb8f0f7645349fc658c37e03c4978e5b19e
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": "cmisc00nf03vc19dd983hj2tp",
"signature": "f1bb59934b5ef85c3d9bbf6a5c3f8fb8f0f7645349fc658c37e03c4978e5b19e",
"contentHash": "f4aa2a9f7e0662bcef4c9113a7fb1c92a794527c35282d729b8221b700731e2c",
"length": 6,
"isConvergent": false
},
"target": {
"id": "cmisc00ne03vb19ddkxf55cfg",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-00715",
"moleculeId": "cqtgdc6vt97dkya0jmklwhrk",
"routeLength": 6,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "cqtgdc6vt97dkya0jmklwhrk",
"inchikey": "OLFQWTDIJLVADS-UHFFFAOYSA-N",
"smiles": "Ic1ccc2nc(-c3ccc(-c4cc[nH]n4)cc3)cn2c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc00ng03vd19ddbxmza87z",
"routeId": "cmisc00nf03vc19dd983hj2tp",
"moleculeId": "cqtgdc6vt97dkya0jmklwhrk",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08022075B2;0134;1112316\",\"rsmi\":\"CN(C)/[CH:14]=[CH:15]/[C:11](=O)[c:10]1[cH:9][cH:8][c:7](-[c:6]2[cH:5][n:4]3[cH:3][c:2]([I:1])[cH:21][cH:20][c:19]3[n:18]2)[cH:17][cH:16]1.[NH2:12][NH2:13]>CCO.O>[I:1][c:2]1[cH:3][n:4]2[cH:5][c:6](-[c:7]3[cH:8][cH:9][c:10](-[c:11]4[n:12][nH:13][cH:14][cH:15]4)[cH:16][cH:17]3)[n:18][c:19]2[cH:20][cH:21]1\"}",
"molecule": {
"id": "cqtgdc6vt97dkya0jmklwhrk",
"inchikey": "OLFQWTDIJLVADS-UHFFFAOYSA-N",
"smiles": "Ic1ccc2nc(-c3ccc(-c4cc[nH]n4)cc3)cn2c1"
},
"children": [
{
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"parentId": "cmisc00ng03vd19ddbxmza87z",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08022075B2;0132;1112315\",\"rsmi\":\"CO[CH:4](OC)[N:2]([CH3:1])[CH3:3].[CH3:5][C:6](=[O:7])[c:8]1[cH:9][cH:10][c:11](-[c:12]2[cH:13][n:14]3[cH:15][c:16]([I:17])[cH:18][cH:19][c:20]3[n:21]2)[cH:22][cH:23]1>CN(C)C=O>[CH3:1][N:2]([CH3:3])/[CH:4]=[CH:5]/[C:6](=[O:7])[c:8]1[cH:9][cH:10][c:11](-[c:12]2[cH:13][n:14]3[cH:15][c:16]([I:17])[cH:18][cH:19][c:20]3[n:21]2)[cH:22][cH:23]1\"}",
"molecule": {
"id": "qi7eb7x09y58ecjzsigp8hg2",
"inchikey": "MTBLRWFKYSUAKO-MDZDMXLPSA-N",
"smiles": "CN(C)/C=C/C(=O)c1ccc(-c2cn3cc(I)ccc3n2)cc1"
},
"children": [
{
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08022075B2;0129;1112314\",\"rsmi\":\"[CH3:1][CH:2]([OH:3])[c:4]1[cH:5][cH:6][c:7](-[c:8]2[cH:9][n:10]3[cH:11][c:12]([I:13])[cH:14][cH:15][c:16]3[n:17]2)[cH:18][cH:19]1>ClC(Cl)Cl.[Mn+4].[O-2].[O-2]>[CH3:1][C:2](=[O:3])[c:4]1[cH:5][cH:6][c:7](-[c:8]2[cH:9][n:10]3[cH:11][c:12]([I:13])[cH:14][cH:15][c:16]3[n:17]2)[cH:18][cH:19]1\"}",
"molecule": {
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"inchikey": "QTXWFLGYBJJQCK-UHFFFAOYSA-N",
"smiles": "CC(=O)c1ccc(-c2cn3cc(I)ccc3n2)cc1"
},
"children": [
{
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08022075B2;0127;1112313\",\"rsmi\":\"Br[Mg][CH3:1].[CH:2](=[O:3])[c:4]1[cH:5][cH:6][c:7](-[c:8]2[cH:9][n:10]3[cH:11][c:12]([I:13])[cH:14][cH:15][c:16]3[n:17]2)[cH:18][cH:19]1>C1CCOC1.O.Cl.N>[CH3:1][CH:2]([OH:3])[c:4]1[cH:5][cH:6][c:7](-[c:8]2[cH:9][n:10]3[cH:11][c:12]([I:13])[cH:14][cH:15][c:16]3[n:17]2)[cH:18][cH:19]1\"}",
"molecule": {
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"inchikey": "ZRNKSCJSNDRJMW-UHFFFAOYSA-N",
"smiles": "CC(O)c1ccc(-c2cn3cc(I)ccc3n2)cc1"
},
"children": [
{
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"isLeaf": true,
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"molecule": {
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"inchikey": "AVFUHBJCUUTGCD-UHFFFAOYSA-M",
"smiles": "[CH3][Mg][Br]"
},
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},
{
"id": "cmisc00ng03vk19dd9rqqho7z",
"routeId": "cmisc00nf03vc19dd983hj2tp",
"moleculeId": "je15a6y6c94ib9yt7ofllktu",
"parentId": "cmisc00ng03vi19ddx9w08lal",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08022075B2;0116;1112309\",\"rsmi\":\"N#[C:2][c:3]1[cH:4][cH:5][c:6](-[c:7]2[cH:8][n:9]3[cH:10][c:11]([I:12])[cH:13][cH:14][c:15]3[n:16]2)[cH:17][cH:18]1.O=S(O)(O)=[O:1]>C1CCOC1.CC(C)C[Al+]CC(C)C.CCOCC.ClCCl.Cl.[HH].[Mg+2].N>[O:1]=[CH:2][c:3]1[cH:4][cH:5][c:6](-[c:7]2[cH:8][n:9]3[cH:10][c:11]([I:12])[cH:13][cH:14][c:15]3[n:16]2)[cH:17][cH:18]1\"}",
"molecule": {
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"inchikey": "CENKWUBPECITGQ-UHFFFAOYSA-N",
"smiles": "O=Cc1ccc(-c2cn3cc(I)ccc3n2)cc1"
},
"children": [
{
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"isLeaf": false,
"reactionHash": null,
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"metadata": "{\"ID\":\"US08022075B2;0113;1112308\",\"rsmi\":\"O=[C:7]([c:6]1[cH:5][cH:4][c:3]([C:2]#[N:1])[cH:18][cH:17]1)[CH2:8]Br.[n:9]1[cH:10][c:11]([I:12])[cH:13][cH:14][c:15]1[NH2:16]>CCO.O.O=C(O)O.[Na+]>[N:1]#[C:2][c:3]1[cH:4][cH:5][c:6](-[c:7]2[cH:8][n:9]3[cH:10][c:11]([I:12])[cH:13][cH:14][c:15]3[n:16]2)[cH:17][cH:18]1\"}",
"molecule": {
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"inchikey": "QLKFVZYGKIIIPF-UHFFFAOYSA-N",
"smiles": "N#Cc1ccc(-c2cn3cc(I)ccc3n2)cc1"
},
"children": [
{
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"molecule": {
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{
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"molecule": {
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"smiles": "N=c1ccc(I)c[nH]1"
},
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{
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"molecule": {
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"smiles": "O=S(=O)(O)O"
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}
]
}
]
}
]
},
{
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{
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}
}