Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCN(C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C(=O)CCNC(=O)Nc1ccc(C(C)(C)C)cc1
InChiKey
HPDFTZIOIAPIFQ-FGSUIDRYSA-N
Route Content Hash
9079d6bda6dcac58a8973e4fb18f3962f54a1fe8ed1a77eae16383a1fc0e50a0
Route Signature
5a49a4fccc00dd4b9d26844b202258264e1feb45c6eb711ffca62774628fa449
Synthesis route with 4 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzwwh00uzzfddoik9wk1g",
"signature": "5a49a4fccc00dd4b9d26844b202258264e1feb45c6eb711ffca62774628fa449",
"contentHash": "9079d6bda6dcac58a8973e4fb18f3962f54a1fe8ed1a77eae16383a1fc0e50a0",
"length": 4,
"isConvergent": true
},
"target": {
"id": "cmisc0fvq011pbodd6nhovvd6",
"benchmarkSetId": "cmisc0flu0000boddjstwifeo",
"targetId": "n5-02115",
"moleculeId": "g6u09o9qy5z2l4oduphdebo8",
"routeLength": 4,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "g6u09o9qy5z2l4oduphdebo8",
"inchikey": "HPDFTZIOIAPIFQ-FGSUIDRYSA-N",
"smiles": "CCN(C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C(=O)CCNC(=O)Nc1ccc(C(C)(C)C)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzwwi00v0zfddz24navsn",
"routeId": "cmisbzwwh00uzzfddoik9wk1g",
"moleculeId": "g6u09o9qy5z2l4oduphdebo8",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160068559A1;1220;1851555\",\"rsmi\":\"CC1(C)[O:19][C@H:18]2[C@H:7]([n:8]3[cH:9][n:10][c:11]4[c:12]([NH2:13])[n:14][cH:15][n:16][c:17]34)[O:6][C@H:5]([CH2:4][N:3]([CH2:2][CH3:1])[C:22](=[O:23])[CH2:24][CH2:25][NH:26][C:27](=[O:28])[NH:29][c:30]3[cH:31][cH:32][c:33]([C:34]([CH3:35])([CH3:36])[CH3:37])[cH:38][cH:39]3)[C@H:20]2[O:21]1>CO.Cl>[CH3:1][CH2:2][N:3]([CH2:4][C@H:5]1[O:6][C@@H:7]([n:8]2[cH:9][n:10][c:11]3[c:12]([NH2:13])[n:14][cH:15][n:16][c:17]23)[C@H:18]([OH:19])[C@@H:20]1[OH:21])[C:22](=[O:23])[CH2:24][CH2:25][NH:26][C:27](=[O:28])[NH:29][c:30]1[cH:31][cH:32][c:33]([C:34]([CH3:35])([CH3:36])[CH3:37])[cH:38][cH:39]1\"}",
"molecule": {
"id": "g6u09o9qy5z2l4oduphdebo8",
"inchikey": "HPDFTZIOIAPIFQ-FGSUIDRYSA-N",
"smiles": "CCN(C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C(=O)CCNC(=O)Nc1ccc(C(C)(C)C)cc1"
},
"children": [
{
"id": "cmisbzwwi00v1zfddhzba4fh4",
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"moleculeId": "mirm8apqd9ggvt0tq4wrr6tn",
"parentId": "cmisbzwwi00v0zfddz24navsn",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160068559A1;1218;1851554\",\"rsmi\":\"O[C:25](=[O:26])[CH2:27][CH2:28][NH:29][C:30](=[O:31])[NH:32][c:33]1[cH:34][cH:35][c:36]([C:37]([CH3:38])([CH3:39])[CH3:40])[cH:41][cH:42]1.[CH3:1][CH2:2][NH:3][CH2:4][C@H:5]1[O:6][C@@H:7]([n:8]2[cH:9][n:10][c:11]3[c:12]([NH2:13])[n:14][cH:15][n:16][c:17]23)[C@@H:18]2[O:19][C:20]([CH3:21])([CH3:22])[O:23][C@H:24]12>CN(C)C=O.CN(C)[P+](On1nnc2ccccc21)(N(C)C)N(C)C.F[PH](F)(F)(F)(F)F>[CH3:1][CH2:2][N:3]([CH2:4][C@H:5]1[O:6][C@@H:7]([n:8]2[cH:9][n:10][c:11]3[c:12]([NH2:13])[n:14][cH:15][n:16][c:17]23)[C@@H:18]2[O:19][C:20]([CH3:21])([CH3:22])[O:23][C@H:24]12)[C:25](=[O:26])[CH2:27][CH2:28][NH:29][C:30](=[O:31])[NH:32][c:33]1[cH:34][cH:35][c:36]([C:37]([CH3:38])([CH3:39])[CH3:40])[cH:41][cH:42]1\"}",
"molecule": {
"id": "mirm8apqd9ggvt0tq4wrr6tn",
"inchikey": "NYPNIOHTAREQIP-VJUOEERUSA-N",
"smiles": "CCN(C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H]2OC(C)(C)O[C@@H]21)C(=O)CCNC(=O)Nc1ccc(C(C)(C)C)cc1"
},
"children": [
{
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"moleculeId": "xnpwr296jx0p0r7my6e1g3hy",
"parentId": "cmisbzwwi00v1zfddhzba4fh4",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160068559A1;1214;1851552\",\"rsmi\":\"CC[O:17][C:15]([CH2:14][CH2:13][NH:12][C:10]([NH:9][c:8]1[cH:7][cH:6][c:5]([C:2]([CH3:1])([CH3:3])[CH3:4])[cH:19][cH:18]1)=[O:11])=[O:16]>C1CCOC1.Cl.O.[Na+].O>[CH3:1][C:2]([CH3:3])([CH3:4])[c:5]1[cH:6][cH:7][c:8]([NH:9][C:10](=[O:11])[NH:12][CH2:13][CH2:14][C:15](=[O:16])[OH:17])[cH:18][cH:19]1\"}",
"molecule": {
"id": "xnpwr296jx0p0r7my6e1g3hy",
"inchikey": "GALQQPNQQODFOA-UHFFFAOYSA-N",
"smiles": "CC(C)(C)c1ccc(NC(=O)NCCC(=O)O)cc1"
},
"children": [
{
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"moleculeId": "s2cn5v7c1wvfidfq6dkxsmhy",
"parentId": "cmisbzwwi00v2zfddi31gcgly",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160068559A1;1212;1851551\",\"rsmi\":\"[C:9](=[O:10])=[N:11][c:12]1[cH:13][cH:14][c:15]([C:16]([CH3:17])([CH3:18])[CH3:19])[cH:20][cH:21]1.[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][CH2:7][NH2:8]>ClCCl>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][CH2:7][NH:8][C:9](=[O:10])[NH:11][c:12]1[cH:13][cH:14][c:15]([C:16]([CH3:17])([CH3:18])[CH3:19])[cH:20][cH:21]1\"}",
"molecule": {
"id": "s2cn5v7c1wvfidfq6dkxsmhy",
"inchikey": "PXPIFSHVHMRARX-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CCNC(=O)Nc1ccc(C(C)(C)C)cc1"
},
"children": [
{
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"moleculeId": "ici6ia8q58t9o4hyz4hv5hc2",
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"isLeaf": true,
"reactionHash": null,
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"metadata": null,
"molecule": {
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"inchikey": "WUWBDQJTQTVBSQ-UHFFFAOYSA-N",
"smiles": "CC(C)(C)c1ccc(N=C=O)cc1"
},
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},
{
"id": "cmisbzwwj00v8zfddlo4btuco",
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"moleculeId": "b20ce5agers113md0yzkac50",
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"metadata": null,
"molecule": {
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"inchikey": "GSQBIOQCECCMOQ-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CCN"
},
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}
]
}
]
},
{
"id": "cmisbzwwi00v3zfdddbq79grc",
"routeId": "cmisbzwwh00uzzfddoik9wk1g",
"moleculeId": "j4sa20u9yvu90pu2yquht9og",
"parentId": "cmisbzwwi00v1zfddhzba4fh4",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160068559A1;1216;1851553\",\"rsmi\":\"O=[CH:2][CH3:1].[NH2:3][CH2:4][C@H:5]1[O:6][C@@H:7]([n:8]2[cH:9][n:10][c:11]3[c:12]([NH2:13])[n:14][cH:15][n:16][c:17]23)[C@@H:18]2[O:19][C:20]([CH3:21])([CH3:22])[O:23][C@H:24]12>CC(=O)OB(OC(C)=O)OC(C)=O.ClCCCl.O=C(O)O.[Na+].[Na+]>[CH3:1][CH2:2][NH:3][CH2:4][C@H:5]1[O:6][C@@H:7]([n:8]2[cH:9][n:10][c:11]3[c:12]([NH2:13])[n:14][cH:15][n:16][c:17]23)[C@@H:18]2[O:19][C:20]([CH3:21])([CH3:22])[O:23][C@H:24]12\"}",
"molecule": {
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"inchikey": "HNNPSZPIYPRQNZ-IDTAVKCVSA-N",
"smiles": "CCNC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H]2OC(C)(C)O[C@@H]21"
},
"children": [
{
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"molecule": {
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{
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}
]
}
]
}
}