Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(N)c1ccc(Nc2ncc(Cl)c(CCc3ccccc3C3(C(N)=O)CC3)n2)cn1
InChiKey
ADECUQYWGSIQCQ-UHFFFAOYSA-N
Route Content Hash
e8565a38a709a28f656e22235260a82ebf0ac06d18bff6535f3ed44e9aaff947
Route Signature
ca2a20cb201343ea36f52f448e1e5363658fa2c3b892ffc440f0c85f6a58fa36
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": "cmisc044300et3oddt7efkozr",
"signature": "ca2a20cb201343ea36f52f448e1e5363658fa2c3b892ffc440f0c85f6a58fa36",
"contentHash": "e8565a38a709a28f656e22235260a82ebf0ac06d18bff6535f3ed44e9aaff947",
"length": 8,
"isConvergent": false
},
"target": {
"id": "cmisc044300es3oddxlo0vqe3",
"benchmarkSetId": "cmisc03z600003oddt8xnrkvq",
"targetId": "n5-00244",
"moleculeId": "dc0m4eaw9vkzbjblhf2pd9w4",
"routeLength": 8,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "dc0m4eaw9vkzbjblhf2pd9w4",
"inchikey": "ADECUQYWGSIQCQ-UHFFFAOYSA-N",
"smiles": "CC(N)c1ccc(Nc2ncc(Cl)c(CCc3ccccc3C3(C(N)=O)CC3)n2)cn1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc044500eu3odd0fhool7f",
"routeId": "cmisc044300et3oddt7efkozr",
"moleculeId": "dc0m4eaw9vkzbjblhf2pd9w4",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160009686A1;0518;1818293\",\"rsmi\":\"O=[C:2]([CH3:1])[c:4]1[cH:5][cH:6][c:7]([NH:8][c:9]2[n:10][cH:11][c:12]([Cl:13])[c:14]([CH2:15][CH2:16][c:17]3[c:18]([C:19]4([C:20]([NH2:21])=[O:22])[CH2:23][CH2:24]4)[cH:25][cH:26][cH:27][cH:28]3)[n:29]2)[cH:30][n:31]1.[NH3:3]>C1CCOC1.CC(=O)O.CO.Cl.O.BC#N.[Na+]>[CH3:1][CH:2]([NH2:3])[c:4]1[cH:5][cH:6][c:7]([NH:8][c:9]2[n:10][cH:11][c:12]([Cl:13])[c:14]([CH2:15][CH2:16][c:17]3[c:18]([C:19]4([C:20]([NH2:21])=[O:22])[CH2:23][CH2:24]4)[cH:25][cH:26][cH:27][cH:28]3)[n:29]2)[cH:30][n:31]1\"}",
"molecule": {
"id": "dc0m4eaw9vkzbjblhf2pd9w4",
"inchikey": "ADECUQYWGSIQCQ-UHFFFAOYSA-N",
"smiles": "CC(N)c1ccc(Nc2ncc(Cl)c(CCc3ccccc3C3(C(N)=O)CC3)n2)cn1"
},
"children": [
{
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"metadata": "{\"ID\":\"US20160009686A1;0516;1818292\",\"rsmi\":\"Cl[c:9]1[n:10][cH:11][c:12]([Cl:13])[c:14]([CH2:15][CH2:16][c:17]2[c:18]([C:19]3([C:20]([NH2:21])=[O:22])[CH2:23][CH2:24]3)[cH:25][cH:26][cH:27][cH:28]2)[n:29]1.[CH3:1][C:2](=[O:3])[c:4]1[cH:5][cH:6][c:7]([NH2:8])[cH:30][n:31]1>C1COCCO1.CC(=O)O.CC(=O)O.CC1(C)c2cccc(P(c3ccccc3)c3ccccc3)c2Oc2c(P(c3ccccc3)c3ccccc3)cccc21.O=C(O)O.[Cs+].[Cs+].[Pd+2]>[CH3:1][C:2](=[O:3])[c:4]1[cH:5][cH:6][c:7]([NH:8][c:9]2[n:10][cH:11][c:12]([Cl:13])[c:14]([CH2:15][CH2:16][c:17]3[c:18]([C:19]4([C:20]([NH2:21])=[O:22])[CH2:23][CH2:24]4)[cH:25][cH:26][cH:27][cH:28]3)[n:29]2)[cH:30][n:31]1\"}",
"molecule": {
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"inchikey": "MHBVMQSXQLYCRO-UHFFFAOYSA-N",
"smiles": "CC(=O)c1ccc(Nc2ncc(Cl)c(CCc3ccccc3C3(C(N)=O)CC3)n2)cn1"
},
"children": [
{
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"isLeaf": true,
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"molecule": {
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"smiles": "CC(=O)c1ccc(N)cn1"
},
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},
{
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"isLeaf": false,
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"template": null,
"metadata": "{\"ID\":\"US20160009686A1;0447;1818256\",\"rsmi\":\"[NH2:1][C:2](=[O:3])[C:4]1([c:5]2[c:6]([C:7]#[C:8][c:9]3[n:10][c:11]([Cl:12])[n:13][cH:14][c:15]3[Cl:16])[cH:17][cH:18][cH:19][cH:20]2)[CH2:21][CH2:22]1>CCN(C(C)C)C(C)C.CO.O=[Pt]>[NH2:1][C:2](=[O:3])[C:4]1([c:5]2[c:6]([CH2:7][CH2:8][c:9]3[n:10][c:11]([Cl:12])[n:13][cH:14][c:15]3[Cl:16])[cH:17][cH:18][cH:19][cH:20]2)[CH2:21][CH2:22]1\"}",
"molecule": {
"id": "dbzwkzrf05yo79f2npn2ujsj",
"inchikey": "KDTBEIPBHBHNOY-UHFFFAOYSA-N",
"smiles": "NC(=O)C1(c2ccccc2CCc2nc(Cl)ncc2Cl)CC1"
},
"children": [
{
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"metadata": "{\"ID\":\"US20160009686A1;0446;1818255\",\"rsmi\":\"Cl[c:9]1[n:10][c:11]([Cl:12])[n:13][cH:14][c:15]1[Cl:16].[NH2:1][C:2](=[O:3])[C:4]1([c:5]2[c:6]([C:7]#[CH:8])[cH:17][cH:18][cH:19][cH:20]2)[CH2:21][CH2:22]1>C1COCCO1.CCN(CC)CC.Cl[Pd](Cl)([PH](c1ccccc1)(c1ccccc1)c1ccccc1)[PH](c1ccccc1)(c1ccccc1)c1ccccc1.[Cu]I>[NH2:1][C:2](=[O:3])[C:4]1([c:5]2[c:6]([C:7]#[C:8][c:9]3[n:10][c:11]([Cl:12])[n:13][cH:14][c:15]3[Cl:16])[cH:17][cH:18][cH:19][cH:20]2)[CH2:21][CH2:22]1\"}",
"molecule": {
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"inchikey": "RHWQROAAVHPQKJ-UHFFFAOYSA-N",
"smiles": "NC(=O)C1(c2ccccc2C#Cc2nc(Cl)ncc2Cl)CC1"
},
"children": [
{
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"metadata": "{\"ID\":\"US20160009686A1;0408;1818232\",\"rsmi\":\"C[Si](C)(C)[C:1]#[C:2][c:3]1[c:4]([C:5]2([C:6]([NH2:7])=[O:8])[CH2:9][CH2:10]2)[cH:11][cH:12][cH:13][cH:14]1>C1CCOC1.CC(=O)O.CCCC[N+](CCCC)(CCCC)CCCC.ClCCl.O.F>[CH:1]#[C:2][c:3]1[c:4]([C:5]2([C:6]([NH2:7])=[O:8])[CH2:9][CH2:10]2)[cH:11][cH:12][cH:13][cH:14]1\"}",
"molecule": {
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"inchikey": "MUWHLDOWBATGDG-UHFFFAOYSA-N",
"smiles": "C#Cc1ccccc1C1(C(N)=O)CC1"
},
"children": [
{
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"metadata": "{\"ID\":\"US20160009686A1;0407;1818231\",\"rsmi\":\"I[c:7]1[c:8]([C:9]2([C:10]([NH2:11])=[O:12])[CH2:13][CH2:14]2)[cH:15][cH:16][cH:17][cH:18]1.[CH3:1][Si:2]([CH3:3])([CH3:4])[C:5]#[CH:6]>CN(C)C=O.Cl[Pd](Cl)([PH](c1ccccc1)(c1ccccc1)c1ccccc1)[PH](c1ccccc1)(c1ccccc1)c1ccccc1.F[B-](F)(F)F.[Cu]I>[CH3:1][Si:2]([CH3:3])([CH3:4])[C:5]#[C:6][c:7]1[c:8]([C:9]2([C:10]([NH2:11])=[O:12])[CH2:13][CH2:14]2)[cH:15][cH:16][cH:17][cH:18]1\"}",
"molecule": {
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"smiles": "C[Si](C)(C)C#Cc1ccccc1C1(C(N)=O)CC1"
},
"children": [
{
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"molecule": {
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{
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"metadata": "{\"ID\":\"US20160009686A1;0406;1818230\",\"rsmi\":\"O[C:2](=[O:3])[C:4]1([c:5]2[c:6]([I:7])[cH:8][cH:9][cH:10][cH:11]2)[CH2:12][CH2:13]1.[NH3:1]>C1CCOC1.CCN(CC)CC.CCN=C=NCCCN(C)C.CN(C)C=O.Cl.Cl.O=C(O)O.On1nnc2ccccc21.N>[NH2:1][C:2](=[O:3])[C:4]1([c:5]2[c:6]([I:7])[cH:8][cH:9][cH:10][cH:11]2)[CH2:12][CH2:13]1\"}",
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{
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"metadata": "{\"ID\":\"US20160009686A1;0405;1818229\",\"rsmi\":\"I[I:7].[O:1]=[C:2]([OH:3])[C:4]1([c:5]2[cH:6][cH:8][cH:9][cH:10][cH:11]2)[CH2:12][CH2:13]1>CC(=O)O[IH2](OC(C)=O)c1ccccc1.CC(=O)O.CC(=O)O.CN(C)C=O.[Al].[Pd+2]>[O:1]=[C:2]([OH:3])[C:4]1([c:5]2[c:6]([I:7])[cH:8][cH:9][cH:10][cH:11]2)[CH2:12][CH2:13]1\"}",
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{
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{
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{
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}