Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCCN(CCC)c1ccc(N)c(-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1
InChiKey
GJKRMYDIKYUDRZ-UHFFFAOYSA-N
Route Content Hash
2776fd5fa6a1aaca601b9b38eece56a4f6ec7052bb44f83250cf47399fd3bf00
Route Signature
13f69d603349a68e5020fe446ad3c25e171be99d357773aaf6dbdb7407790756
Synthesis route with 5 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzx2101gozfddh2wwsmq7",
"signature": "13f69d603349a68e5020fe446ad3c25e171be99d357773aaf6dbdb7407790756",
"contentHash": "2776fd5fa6a1aaca601b9b38eece56a4f6ec7052bb44f83250cf47399fd3bf00",
"length": 5,
"isConvergent": true
},
"target": {
"id": "cmisbzx2101gnzfddjzlswkdn",
"benchmarkSetId": "cmisbzwn80000zfdd10l1xe0k",
"targetId": "n5-00161",
"moleculeId": "xu1dzjtjigpynhzdysuvoet0",
"routeLength": 5,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "xu1dzjtjigpynhzdysuvoet0",
"inchikey": "GJKRMYDIKYUDRZ-UHFFFAOYSA-N",
"smiles": "CCCN(CCC)c1ccc(N)c(-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzx2201gpzfddlhh0gno3",
"routeId": "cmisbzx2101gozfddh2wwsmq7",
"moleculeId": "xu1dzjtjigpynhzdysuvoet0",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150164876A1;0469;1708790\",\"rsmi\":\"O=[N+:32]([O-])[c:31]1[c:10](-[c:11]2[n:12][cH:13][cH:14][c:15]([C:16](=[O:17])[NH:18][CH2:19][c:20]3[cH:21][c:22]([C:23]([F:24])([F:25])[F:26])[cH:27][cH:28][cH:29]3)[cH:30]2)[cH:9][c:8]([N:4]([CH2:3][CH2:2][CH3:1])[CH2:5][CH2:6][CH3:7])[cH:34][cH:33]1>CO.[Pd]>[CH3:1][CH2:2][CH2:3][N:4]([CH2:5][CH2:6][CH3:7])[c:8]1[cH:9][c:10](-[c:11]2[n:12][cH:13][cH:14][c:15]([C:16](=[O:17])[NH:18][CH2:19][c:20]3[cH:21][c:22]([C:23]([F:24])([F:25])[F:26])[cH:27][cH:28][cH:29]3)[cH:30]2)[c:31]([NH2:32])[cH:33][cH:34]1\"}",
"molecule": {
"id": "xu1dzjtjigpynhzdysuvoet0",
"inchikey": "GJKRMYDIKYUDRZ-UHFFFAOYSA-N",
"smiles": "CCCN(CCC)c1ccc(N)c(-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1"
},
"children": [
{
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"parentId": "cmisbzx2201gpzfddlhh0gno3",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150164876A1;0468;1708789\",\"rsmi\":\"F[c:8]1[cH:9][c:10](-[c:11]2[n:12][cH:13][cH:14][c:15]([C:16](=[O:17])[NH:18][CH2:19][c:20]3[cH:21][c:22]([C:23]([F:24])([F:25])[F:26])[cH:27][cH:28][cH:29]3)[cH:30]2)[c:31]([N+:32](=[O:33])[O-:34])[cH:35][cH:36]1.[CH3:1][CH2:2][CH2:3][NH:4][CH2:5][CH2:6][CH3:7]>CCN(C(C)C)C(C)C.CN(C)C=O.O>[CH3:1][CH2:2][CH2:3][N:4]([CH2:5][CH2:6][CH3:7])[c:8]1[cH:9][c:10](-[c:11]2[n:12][cH:13][cH:14][c:15]([C:16](=[O:17])[NH:18][CH2:19][c:20]3[cH:21][c:22]([C:23]([F:24])([F:25])[F:26])[cH:27][cH:28][cH:29]3)[cH:30]2)[c:31]([N+:32](=[O:33])[O-:34])[cH:35][cH:36]1\"}",
"molecule": {
"id": "vkz3paue342nrgnwiuyxc717",
"inchikey": "TZXWUWXKMUPZNK-UHFFFAOYSA-N",
"smiles": "CCCN(CCC)c1ccc([N+](=O)[O-])c(-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1"
},
"children": [
{
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"moleculeId": "vewlqks4vnidjzqtam5oa5gq",
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"isLeaf": true,
"reactionHash": null,
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"molecule": {
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"smiles": "CCCNCCC"
},
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},
{
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"template": null,
"metadata": "{\"ID\":\"US20150164876A1;0442;1708769\",\"rsmi\":\"CC1(C)OB([c:18]2[c:19]([N+:20](=[O:21])[O-:22])[cH:23][cH:24][c:25]([F:26])[cH:27]2)OC1(C)C.Cl[c:17]1[cH:16][c:15]([C:2](=[O:1])[NH:3][CH2:4][c:5]2[cH:6][c:7]([C:8]([F:9])([F:10])[F:11])[cH:12][cH:13][cH:14]2)[cH:30][cH:29][n:28]1>CC(C)c1cc(C(C)C)c(-c2ccccc2P(C2CCCCC2)C2CCCCC2)c(C(C)C)c1.COCCOC.Cl[Pd](Cl)([PH](c1ccccc1)(c1ccccc1)c1ccccc1)[PH](c1ccccc1)(c1ccccc1)c1ccccc1.O.O=P(O)(O)O.[K+].[K+].[K+]>[O:1]=[C:2]([NH:3][CH2:4][c:5]1[cH:6][c:7]([C:8]([F:9])([F:10])[F:11])[cH:12][cH:13][cH:14]1)[c:15]1[cH:16][c:17](-[c:18]2[c:19]([N+:20](=[O:21])[O-:22])[cH:23][cH:24][c:25]([F:26])[cH:27]2)[n:28][cH:29][cH:30]1\"}",
"molecule": {
"id": "lgiycybh719yhgupqlm70gf6",
"inchikey": "MSWZHPXQFBKEHU-UHFFFAOYSA-N",
"smiles": "O=C(NCc1cccc(C(F)(F)F)c1)c1ccnc(-c2cc(F)ccc2[N+](=O)[O-])c1"
},
"children": [
{
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"moleculeId": "zig5m6hj9rmey8mxcshu196r",
"parentId": "cmisbzx2201gszfdd2v25j0fh",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150164876A1;0441;1708768\",\"rsmi\":\"CC1(C)OB([B:5]2[O:4][C:2]([CH3:1])([CH3:3])[C:17]([CH3:18])([CH3:19])[O:16]2)OC1(C)C.O=S(=O)(O[c:6]1[c:7]([N+:8](=[O:9])[O-:10])[cH:11][cH:12][c:13]([F:14])[cH:15]1)C(F)(F)F>C1COCCO1.CC(=O)O.Cl[Pd]Cl.[Fe+2].[K+]>[CH3:1][C:2]1([CH3:3])[O:4][B:5]([c:6]2[c:7]([N+:8](=[O:9])[O-:10])[cH:11][cH:12][c:13]([F:14])[cH:15]2)[O:16][C:17]1([CH3:18])[CH3:19]\"}",
"molecule": {
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"inchikey": "JCPLXROABVMFQO-UHFFFAOYSA-N",
"smiles": "CC1(C)OB(c2cc(F)ccc2[N+](=O)[O-])OC1(C)C"
},
"children": [
{
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"molecule": {
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"smiles": "CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C"
},
"children": []
},
{
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"moleculeId": "s9iiybrri9w82e03ktide5we",
"parentId": "cmisbzx2201gtzfdd1lpb6kc6",
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"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150164876A1;0440;1708767\",\"rsmi\":\"O=S(=O)(O[S:7](=[O:8])(=[O:9])[C:10]([F:11])([F:12])[F:13])C(F)(F)F.[O:1]=[N+:2]([O-:3])[c:4]1[c:5]([OH:6])[cH:14][c:15]([F:16])[cH:17][cH:18]1>O.c1ccncc1>[O:1]=[N+:2]([O-:3])[c:4]1[c:5]([O:6][S:7](=[O:8])(=[O:9])[C:10]([F:11])([F:12])[F:13])[cH:14][c:15]([F:16])[cH:17][cH:18]1\"}",
"molecule": {
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"smiles": "O=[N+]([O-])c1ccc(F)cc1OS(=O)(=O)C(F)(F)F"
},
"children": [
{
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},
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},
{
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},
{
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"metadata": "{\"ID\":\"US20150164876A1;0439;1708766\",\"rsmi\":\"O[C:2](=[O:1])[c:15]1[cH:16][c:17]([Cl:18])[n:19][cH:20][cH:21]1.[NH2:3][CH2:4][c:5]1[cH:6][c:7]([C:8]([F:9])([F:10])[F:11])[cH:12][cH:13][cH:14]1>CCN=C=NCCCN(C)C.CN(C)c1ccncc1.Cl.ClCCl>[O:1]=[C:2]([NH:3][CH2:4][c:5]1[cH:6][c:7]([C:8]([F:9])([F:10])[F:11])[cH:12][cH:13][cH:14]1)[c:15]1[cH:16][c:17]([Cl:18])[n:19][cH:20][cH:21]1\"}",
"molecule": {
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{
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]
}
]
}
]
}
}