Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COCCOc1ccn2c(-c3ccc4cccc(OC5CCNCC5)c4n3)cnc2c1
InChiKey
RROPCZKHYUPTGO-UHFFFAOYSA-N
Route Content Hash
f130e371c2323e7cbe704087e5ea70da07b8f607d63731e7a87a1641005f8ceb
Route Signature
7ef0b622451fd02eb9fffdba325321317e7e02fe3efca2faa073668a94c7f6b3
Synthesis route with 7 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0b6304y97qddbybnflez",
"signature": "7ef0b622451fd02eb9fffdba325321317e7e02fe3efca2faa073668a94c7f6b3",
"contentHash": "f130e371c2323e7cbe704087e5ea70da07b8f607d63731e7a87a1641005f8ceb",
"length": 7,
"isConvergent": false
},
"target": {
"id": "cmisc0b6304y87qdd2xb74awh",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-00215",
"moleculeId": "nz0v14i7nkm4nu0t42ggx4t8",
"routeLength": 7,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "nz0v14i7nkm4nu0t42ggx4t8",
"inchikey": "RROPCZKHYUPTGO-UHFFFAOYSA-N",
"smiles": "COCCOc1ccn2c(-c3ccc4cccc(OC5CCNCC5)c4n3)cnc2c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0b6404ya7qdd6vqcbkrd",
"routeId": "cmisc0b6304y97qddbybnflez",
"moleculeId": "nz0v14i7nkm4nu0t42ggx4t8",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100029633A1;0299;830156\",\"rsmi\":\"CC(C)(C)OC(=O)[N:20]1[CH2:19][CH2:18][CH:17]([O:16][c:15]2[c:14]3[n:13][c:12](-[c:11]4[cH:10][n:9][c:8]5[cH:7][c:6]([O:5][CH2:4][CH2:3][O:2][CH3:1])[cH:31][cH:30][n:29]54)[cH:28][cH:27][c:26]3[cH:25][cH:24][cH:23]2)[CH2:22][CH2:21]1>ClCCl.O=C(O)C(F)(F)F>[CH3:1][O:2][CH2:3][CH2:4][O:5][c:6]1[cH:7][c:8]2[n:9][cH:10][c:11](-[c:12]3[n:13][c:14]4[c:15]([O:16][CH:17]5[CH2:18][CH2:19][NH:20][CH2:21][CH2:22]5)[cH:23][cH:24][cH:25][c:26]4[cH:27][cH:28]3)[n:29]2[cH:30][cH:31]1\"}",
"molecule": {
"id": "nz0v14i7nkm4nu0t42ggx4t8",
"inchikey": "RROPCZKHYUPTGO-UHFFFAOYSA-N",
"smiles": "COCCOc1ccn2c(-c3ccc4cccc(OC5CCNCC5)c4n3)cnc2c1"
},
"children": [
{
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"template": null,
"metadata": "{\"ID\":\"US20100029633A1;0298;830155\",\"rsmi\":\"O[c:15]1[c:14]2[n:13][c:12](-[c:11]3[cH:10][n:9][c:8]4[cH:7][c:6]([O:5][CH2:4][CH2:3][O:2][CH3:1])[cH:38][cH:37][n:36]43)[cH:35][cH:34][c:33]2[cH:32][cH:31][cH:30]1.[OH:16][CH:17]1[CH2:18][CH2:19][N:20]([C:21](=[O:22])[O:23][C:24]([CH3:25])([CH3:26])[CH3:27])[CH2:28][CH2:29]1>C1CCOC1.CCOC(=O)N=NC(=O)OCC.CCOC(C)=O.c1ccc(P(c2ccccc2)c2ccccc2)cc1>[CH3:1][O:2][CH2:3][CH2:4][O:5][c:6]1[cH:7][c:8]2[n:9][cH:10][c:11](-[c:12]3[n:13][c:14]4[c:15]([O:16][CH:17]5[CH2:18][CH2:19][N:20]([C:21](=[O:22])[O:23][C:24]([CH3:25])([CH3:26])[CH3:27])[CH2:28][CH2:29]5)[cH:30][cH:31][cH:32][c:33]4[cH:34][cH:35]3)[n:36]2[cH:37][cH:38]1\"}",
"molecule": {
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"inchikey": "RKQWDKPRDFHCBK-UHFFFAOYSA-N",
"smiles": "COCCOc1ccn2c(-c3ccc4cccc(OC5CCN(C(=O)OC(C)(C)C)CC5)c4n3)cnc2c1"
},
"children": [
{
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"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"smiles": "CC(C)(C)OC(=O)N1CCC(O)CC1"
},
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},
{
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"template": null,
"metadata": "{\"ID\":\"US20100029633A1;0380;830186\",\"rsmi\":\"c1ccc(C[O:16][c:15]2[c:14]3[n:13][c:12](-[c:11]4[cH:10][n:9][c:8]5[cH:7][c:6]([O:5][CH2:4][CH2:3][O:2][CH3:1])[cH:25][cH:24][n:23]54)[cH:22][cH:21][c:20]3[cH:19][cH:18][cH:17]2)cc1>CO.O=CO.O=CO.N.O.O.[Pd+2]>[CH3:1][O:2][CH2:3][CH2:4][O:5][c:6]1[cH:7][c:8]2[n:9][cH:10][c:11](-[c:12]3[n:13][c:14]4[c:15]([OH:16])[cH:17][cH:18][cH:19][c:20]4[cH:21][cH:22]3)[n:23]2[cH:24][cH:25]1\"}",
"molecule": {
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"inchikey": "MSLOSENVKADKAG-UHFFFAOYSA-N",
"smiles": "COCCOc1ccn2c(-c3ccc4cccc(O)c4n3)cnc2c1"
},
"children": [
{
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"moleculeId": "vozifm2pw8qenjk6g20q1evc",
"parentId": "cmisc0b6404yd7qddybgo1ewm",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100029633A1;0379;830185\",\"rsmi\":\"Cl[c:12]1[n:13][c:14]2[c:15]([O:16][CH2:17][c:18]3[cH:19][cH:20][cH:21][cH:22][cH:23]3)[cH:24][cH:25][cH:26][c:27]2[cH:28][cH:29]1.[CH3:1][O:2][CH2:3][CH2:4][O:5][c:6]1[cH:7][c:8]2[n:9][cH:10][cH:11][n:30]2[cH:31][cH:32]1>C1COCCO1.CC(=O)O.CC(=O)O.ClCCl.O.O=C(O)O.[K+].[K+].[Pd+2].c1ccc([PH](c2ccccc2)(c2ccccc2)[Pd]([PH](c2ccccc2)(c2ccccc2)c2ccccc2)([PH](c2ccccc2)(c2ccccc2)c2ccccc2)[PH](c2ccccc2)(c2ccccc2)c2ccccc2)cc1>[CH3:1][O:2][CH2:3][CH2:4][O:5][c:6]1[cH:7][c:8]2[n:9][cH:10][c:11](-[c:12]3[n:13][c:14]4[c:15]([O:16][CH2:17][c:18]5[cH:19][cH:20][cH:21][cH:22][cH:23]5)[cH:24][cH:25][cH:26][c:27]4[cH:28][cH:29]3)[n:30]2[cH:31][cH:32]1\"}",
"molecule": {
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"inchikey": "PXTSNPRXCQQAGI-UHFFFAOYSA-N",
"smiles": "COCCOc1ccn2c(-c3ccc4cccc(OCc5ccccc5)c4n3)cnc2c1"
},
"children": [
{
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"parentId": "cmisc0b6504ye7qdd65zqjee3",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100029633A1;0285;830145\",\"rsmi\":\"O=[CH:10][CH2:11]Cl.[CH3:1][O:2][CH2:3][CH2:4][O:5][c:6]1[cH:7][c:8]([NH2:9])[n:12][cH:13][cH:14]1>C1CCOC1>[CH3:1][O:2][CH2:3][CH2:4][O:5][c:6]1[cH:7][c:8]2[n:9][cH:10][cH:11][n:12]2[cH:13][cH:14]1\"}",
"molecule": {
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"smiles": "COCCOc1ccn2ccnc2c1"
},
"children": [
{
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"metadata": "{\"ID\":\"US20100029633A1;0284;830144\",\"rsmi\":\"C[Si](C)(C)[NH:9][Si](C)(C)C.Cl[c:8]1[cH:7][c:6]([O:5][CH2:4][CH2:3][O:2][CH3:1])[cH:12][cH:11][n:10]1>C1CCOC1.CC(C)c1cc(C(C)C)c(-c2ccccc2P(C2CCCCC2)C2CCCCC2)c(C(C)C)c1.Cl.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.[Li+].[Pd].[Pd]>[CH3:1][O:2][CH2:3][CH2:4][O:5][c:6]1[cH:7][c:8]([NH2:9])[n:10][cH:11][cH:12]1\"}",
"molecule": {
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"smiles": "COCCOc1ccnc(N)c1"
},
"children": [
{
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"metadata": "{\"ID\":\"US20100029633A1;0283;830143\",\"rsmi\":\"O=[N+]([O-])[c:6]1[cH:7][c:8]([Cl:9])[n:10][cH:11][cH:12]1.[CH3:1][O:2][CH2:3][CH2:4][OH:5]>CC(C)(C)O.[K+]>[CH3:1][O:2][CH2:3][CH2:4][O:5][c:6]1[cH:7][c:8]([Cl:9])[n:10][cH:11][cH:12]1\"}",
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{
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{
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{
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{
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]
}
]
}
}