Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CN1C[C@H]2CCN(c3ccc(N4CCN(c5ccc(Cl)nn5)CC4)cc3)[C@H]2C1
InChiKey
UPILQXMDPFUTJP-APWZRJJASA-N
Route Content Hash
33c7751e5c2a37c9863c041cd25a7f32a378965d0613fff931f17954e6da3c46
Route Signature
7b03fde4580ee89436fc647c7bd905f103aa460c2ecbefcfb3202b88622d41b3
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": "cmisc00mw03tp19dd7mss4eqj",
"signature": "7b03fde4580ee89436fc647c7bd905f103aa460c2ecbefcfb3202b88622d41b3",
"contentHash": "33c7751e5c2a37c9863c041cd25a7f32a378965d0613fff931f17954e6da3c46",
"length": 6,
"isConvergent": false
},
"target": {
"id": "cmisc00mw03to19ddy35zdfni",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-00600",
"moleculeId": "f7sj4pvfrb8dovb9xrv564k4",
"routeLength": 6,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "f7sj4pvfrb8dovb9xrv564k4",
"inchikey": "UPILQXMDPFUTJP-APWZRJJASA-N",
"smiles": "CN1C[C@H]2CCN(c3ccc(N4CCN(c5ccc(Cl)nn5)CC4)cc3)[C@H]2C1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc00mx03tq19dd1klb0p9r",
"routeId": "cmisc00mw03tp19dd7mss4eqj",
"moleculeId": "f7sj4pvfrb8dovb9xrv564k4",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08399468B2;0375;1295576\",\"rsmi\":\"Cl[c:16]1[cH:17][cH:18][c:19]([Cl:20])[n:21][n:22]1.[CH3:1][N:2]1[CH2:3][C@H:4]2[CH2:5][CH2:6][N:7]([c:8]3[cH:9][cH:10][c:11]([N:12]4[CH2:13][CH2:14][NH:15][CH2:23][CH2:24]4)[cH:25][cH:26]3)[C@H:27]2[CH2:28]1>CC#N.CCN(CC)CC>[CH3:1][N:2]1[CH2:3][C@H:4]2[CH2:5][CH2:6][N:7]([c:8]3[cH:9][cH:10][c:11]([N:12]4[CH2:13][CH2:14][N:15]([c:16]5[cH:17][cH:18][c:19]([Cl:20])[n:21][n:22]5)[CH2:23][CH2:24]4)[cH:25][cH:26]3)[C@H:27]2[CH2:28]1\"}",
"molecule": {
"id": "f7sj4pvfrb8dovb9xrv564k4",
"inchikey": "UPILQXMDPFUTJP-APWZRJJASA-N",
"smiles": "CN1C[C@H]2CCN(c3ccc(N4CCN(c5ccc(Cl)nn5)CC4)cc3)[C@H]2C1"
},
"children": [
{
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"parentId": "cmisc00mx03tq19dd1klb0p9r",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08399468B2;0374;1295575\",\"rsmi\":\"CC(=O)[N:15]1[CH2:14][CH2:13][N:12]([c:11]2[cH:10][cH:9][c:8]([N:7]3[CH2:6][CH2:5][C@@H:4]4[CH2:3][N:2]([CH3:1])[CH2:21][C@@H:20]43)[cH:19][cH:18]2)[CH2:17][CH2:16]1>CO.Cl>[CH3:1][N:2]1[CH2:3][C@H:4]2[CH2:5][CH2:6][N:7]([c:8]3[cH:9][cH:10][c:11]([N:12]4[CH2:13][CH2:14][NH:15][CH2:16][CH2:17]4)[cH:18][cH:19]3)[C@H:20]2[CH2:21]1\"}",
"molecule": {
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"smiles": "CN1C[C@H]2CCN(c3ccc(N4CCNCC4)cc3)[C@H]2C1"
},
"children": [
{
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"parentId": "cmisc00mx03tr19ddqlnzmswi",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08399468B2;0373;1295574\",\"rsmi\":\"Br[c:8]1[cH:9][cH:10][c:11]([N:12]2[CH2:13][CH2:14][C@@H:15]3[CH2:16][N:17]([CH3:18])[CH2:19][C@H:20]23)[cH:21][cH:22]1.[CH3:1][C:2](=[O:3])[N:4]1[CH2:5][CH2:6][NH:7][CH2:23][CH2:24]1>CC(C)(C)O.Cc1ccccc1.O.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.[Na+].[Pd].[Pd].c1ccc(P(c2ccccc2)c2ccc3ccccc3c2-c2c(P(c3ccccc3)c3ccccc3)ccc3ccccc23)cc1>[CH3:1][C:2](=[O:3])[N:4]1[CH2:5][CH2:6][N:7]([c:8]2[cH:9][cH:10][c:11]([N:12]3[CH2:13][CH2:14][C@@H:15]4[CH2:16][N:17]([CH3:18])[CH2:19][C@H:20]34)[cH:21][cH:22]2)[CH2:23][CH2:24]1\"}",
"molecule": {
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"inchikey": "IERNINQGJXFZOF-APWZRJJASA-N",
"smiles": "CC(=O)N1CCN(c2ccc(N3CC[C@@H]4CN(C)C[C@@H]43)cc2)CC1"
},
"children": [
{
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"parentId": "cmisc00mx03tt19ddk6b0qiyb",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "r3psc1vvd2ye3lqbw53octms",
"inchikey": "PKDPUENCROCRCH-UHFFFAOYSA-N",
"smiles": "CC(=O)N1CCNCC1"
},
"children": []
},
{
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"moleculeId": "npl9or8zr0q2guxhsg1f5gmo",
"parentId": "cmisc00mx03tt19ddk6b0qiyb",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08399468B2;0352;1295563\",\"rsmi\":\"Br[c:8]1[cH:9][cH:10][c:11]([Br:12])[cH:13][cH:14]1.[CH3:1][N:2]1[CH2:3][C@H:4]2[CH2:5][CH2:6][NH:7][C@H:15]2[CH2:16]1>CC(C)(C)O.Cc1ccccc1.O.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.[Na+].[Pd].[Pd].c1ccc(P(c2ccccc2)c2ccc3ccccc3c2-c2c(P(c3ccccc3)c3ccccc3)ccc3ccccc23)cc1>[CH3:1][N:2]1[CH2:3][C@H:4]2[CH2:5][CH2:6][N:7]([c:8]3[cH:9][cH:10][c:11]([Br:12])[cH:13][cH:14]3)[C@H:15]2[CH2:16]1\"}",
"molecule": {
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"inchikey": "JQFMTRCQEFPEMJ-MFKMUULPSA-N",
"smiles": "CN1C[C@H]2CCN(c3ccc(Br)cc3)[C@H]2C1"
},
"children": [
{
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"isLeaf": true,
"reactionHash": null,
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"molecule": {
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"inchikey": "SWJPEBQEEAHIGZ-UHFFFAOYSA-N",
"smiles": "Brc1ccc(Br)cc1"
},
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},
{
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"parentId": "cmisc00my03tv19ddqcxmh9nf",
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"metadata": "{\"ID\":\"US08399468B2;0351;1295562\",\"rsmi\":\"CC(C)(C)OC(=O)[N:7]1[CH2:6][CH2:5][C@@H:4]2[CH2:3][N:2]([CH3:1])[CH2:9][C@@H:8]21>CO.Cl>[CH3:1][N:2]1[CH2:3][C@H:4]2[CH2:5][CH2:6][NH:7][C@H:8]2[CH2:9]1\"}",
"molecule": {
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"smiles": "CN1C[C@H]2CCN[C@H]2C1"
},
"children": [
{
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"metadata": "{\"ID\":\"US08399468B2;0349;1295561\",\"rsmi\":\"O=[CH2:1].[NH:2]1[CH2:3][C@H:4]2[CH2:5][CH2:6][N:7]([C:8](=[O:9])[O:10][C:11]([CH3:12])([CH3:13])[CH3:14])[C@H:15]2[CH2:16]1>CO.BC#N.[Na+].[Na+].O>[CH3:1][N:2]1[CH2:3][C@H:4]2[CH2:5][CH2:6][N:7]([C:8](=[O:9])[O:10][C:11]([CH3:12])([CH3:13])[CH3:14])[C@H:15]2[CH2:16]1\"}",
"molecule": {
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"smiles": "CN1C[C@H]2CCN(C(=O)OC(C)(C)C)[C@H]2C1"
},
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{
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{
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},
{
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"molecule": {
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"smiles": "Clc1ccc(Cl)nn1"
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]
}
}