Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
C[C@H](Nc1ncnc(N)c1C#N)c1nc2ccc(F)c(-c3ccccc3)c2n1C1CC1
InChiKey
OWOHZJNUUOEFJM-ZDUSSCGKSA-N
Route Content Hash
27f40fc0f59ca449c95a7eb523acc59cef8cc8ca9a70c7d16ecd39dc7e7639ee
Route Signature
3ca590ee31615e903b3945c80ffb413c09cabcec2b0f3fe2cc3c5c626a5a2d28
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": "cmisc00lv03p919ddbsxh3yra",
"signature": "3ca590ee31615e903b3945c80ffb413c09cabcec2b0f3fe2cc3c5c626a5a2d28",
"contentHash": "27f40fc0f59ca449c95a7eb523acc59cef8cc8ca9a70c7d16ecd39dc7e7639ee",
"length": 6,
"isConvergent": false
},
"target": {
"id": "cmisc00lv03p819ddjflbzrid",
"benchmarkSetId": "cmisbzzmb000019dd3k8yeild",
"targetId": "n5-00248",
"moleculeId": "tzmyqq931e8acsq5qck7n7kv",
"routeLength": 6,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "tzmyqq931e8acsq5qck7n7kv",
"inchikey": "OWOHZJNUUOEFJM-ZDUSSCGKSA-N",
"smiles": "C[C@H](Nc1ncnc(N)c1C#N)c1nc2ccc(F)c(-c3ccccc3)c2n1C1CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc00lw03pa19ddci89ioiw",
"routeId": "cmisc00lv03p919ddbsxh3yra",
"moleculeId": "tzmyqq931e8acsq5qck7n7kv",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120202785A1;1728;1251832\",\"rsmi\":\"Br[c:17]1[c:16]2[c:15]([n:14][c:13]([C@H:2]([CH3:1])[NH:3][c:4]3[c:5]([C:6]#[N:7])[c:8]([NH2:9])[n:10][cH:11][n:12]3)[n:28]2[CH:29]2[CH2:30][CH2:31]2)[cH:27][cH:26][c:24]1[F:25].OB(O)[c:18]1[cH:19][cH:20][cH:21][cH:22][cH:23]1>C1COCCO1.O.O=C(O)O.[Cs+].[Cs+].c1ccc([PH](c2ccccc2)(c2ccccc2)[Pd]([PH](c2ccccc2)(c2ccccc2)c2ccccc2)([PH](c2ccccc2)(c2ccccc2)c2ccccc2)[PH](c2ccccc2)(c2ccccc2)c2ccccc2)cc1>[CH3:1][C@H:2]([NH:3][c:4]1[c:5]([C:6]#[N:7])[c:8]([NH2:9])[n:10][cH:11][n:12]1)[c:13]1[n:14][c:15]2[c:16]([c:17](-[c:18]3[cH:19][cH:20][cH:21][cH:22][cH:23]3)[c:24]([F:25])[cH:26][cH:27]2)[n:28]1[CH:29]1[CH2:30][CH2:31]1\"}",
"molecule": {
"id": "tzmyqq931e8acsq5qck7n7kv",
"inchikey": "OWOHZJNUUOEFJM-ZDUSSCGKSA-N",
"smiles": "C[C@H](Nc1ncnc(N)c1C#N)c1nc2ccc(F)c(-c3ccccc3)c2n1C1CC1"
},
"children": [
{
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"routeId": "cmisc00lv03p919ddbsxh3yra",
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"parentId": "cmisc00lw03pa19ddci89ioiw",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120202785A1;1708;1251812\",\"rsmi\":\"Cl[c:4]1[c:5]([C:6]#[N:7])[c:8]([NH2:9])[n:10][cH:11][n:12]1.[CH3:1][C@H:2]([NH2:3])[c:13]1[n:14][c:15]2[c:16]([c:17]([Br:18])[c:19]([F:20])[cH:21][cH:22]2)[n:23]1[CH:24]1[CH2:25][CH2:26]1>CC(C)O.CCN(C(C)C)C(C)C.CO>[CH3:1][C@H:2]([NH:3][c:4]1[c:5]([C:6]#[N:7])[c:8]([NH2:9])[n:10][cH:11][n:12]1)[c:13]1[n:14][c:15]2[c:16]([c:17]([Br:18])[c:19]([F:20])[cH:21][cH:22]2)[n:23]1[CH:24]1[CH2:25][CH2:26]1\"}",
"molecule": {
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"inchikey": "SQTNXRSMFWYVPI-QMMMGPOBSA-N",
"smiles": "C[C@H](Nc1ncnc(N)c1C#N)c1nc2ccc(F)c(Br)c2n1C1CC1"
},
"children": [
{
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120202785A1;1143;1251496\",\"rsmi\":\"CC(C)(C)OC(=O)[NH:3][C@@H:2]([CH3:1])[c:4]1[n:5][c:6]2[c:7]([c:8]([Br:9])[c:10]([F:11])[cH:12][cH:13]2)[n:14]1[CH:15]1[CH2:16][CH2:17]1>CO.ClCCl.O=C(O)C(F)(F)F>[CH3:1][C@H:2]([NH2:3])[c:4]1[n:5][c:6]2[c:7]([c:8]([Br:9])[c:10]([F:11])[cH:12][cH:13]2)[n:14]1[CH:15]1[CH2:16][CH2:17]1\"}",
"molecule": {
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"inchikey": "ACYQYEBPGYXFGG-LURJTMIESA-N",
"smiles": "C[C@H](N)c1nc2ccc(F)c(Br)c2n1C1CC1"
},
"children": [
{
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"parentId": "cmisc00lw03pd19ddzb7i6w0c",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120202785A1;1141;1251495\",\"rsmi\":\"O=[C:11]([C@H:2]([CH3:1])[NH:3][C:4](=[O:5])[O:6][C:7]([CH3:8])([CH3:9])[CH3:10])[NH:12][c:13]1[c:14]([NH:21][CH:22]2[CH2:23][CH2:24]2)[c:15]([Br:16])[c:17]([F:18])[cH:19][cH:20]1>CC(=O)O>[CH3:1][C@H:2]([NH:3][C:4](=[O:5])[O:6][C:7]([CH3:8])([CH3:9])[CH3:10])[c:11]1[n:12][c:13]2[c:14]([c:15]([Br:16])[c:17]([F:18])[cH:19][cH:20]2)[n:21]1[CH:22]1[CH2:23][CH2:24]1\"}",
"molecule": {
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"inchikey": "HOBWZSZZJKNBEA-VIFPVBQESA-N",
"smiles": "C[C@H](NC(=O)OC(C)(C)C)c1nc2ccc(F)c(Br)c2n1C1CC1"
},
"children": [
{
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"moleculeId": "kgmvjrl3im6qw2qvo6zg49fj",
"parentId": "cmisc00lw03pf19dd5s5qwp5s",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120202785A1;1139;1251494\",\"rsmi\":\"O[C:11]([C@H:2]([CH3:1])[NH:3][C:4](=[O:5])[O:6][C:7]([CH3:8])([CH3:9])[CH3:10])=[O:12].[NH2:13][c:14]1[c:15]([NH:16][CH:17]2[CH2:18][CH2:19]2)[c:20]([Br:21])[c:22]([F:23])[cH:24][cH:25]1>CCN=C=NCCCN(C)C.Cl.ClCCl.On1nnc2cccnc21>[CH3:1][C@H:2]([NH:3][C:4](=[O:5])[O:6][C:7]([CH3:8])([CH3:9])[CH3:10])[C:11](=[O:12])[NH:13][c:14]1[c:15]([NH:16][CH:17]2[CH2:18][CH2:19]2)[c:20]([Br:21])[c:22]([F:23])[cH:24][cH:25]1\"}",
"molecule": {
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},
"children": [
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"parentId": "cmisc00lw03pg19ddpqhyd2l6",
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"molecule": {
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},
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{
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"metadata": "{\"ID\":\"US20120202785A1;1137;1251493\",\"rsmi\":\"O=[N+:1]([O-])[c:2]1[cH:3][cH:4][c:5]([F:6])[c:7]([Br:8])[c:9]1F.[NH2:10][CH:11]1[CH2:12][CH2:13]1>CC#N.CCN(C(C)C)C(C)C.Cl.[Fe].N>[NH2:1][c:2]1[cH:3][cH:4][c:5]([F:6])[c:7]([Br:8])[c:9]1[NH:10][CH:11]1[CH2:12][CH2:13]1\"}",
"molecule": {
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"smiles": "Nc1ccc(F)c(Br)c1NC1CC1"
},
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{
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},
{
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{
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}
}