Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(=O)N1CCC(CNC(=O)Nc2cc(-c3cccs3)ccc2N)CC1
InChiKey
JOQXFAGDBYKLIQ-UHFFFAOYSA-N
Route Content Hash
f399c5d9305af58a37a290ca1085fcfb641b0d5265afc0a5b99af017e49ee2e4
Route Signature
907c6f3a6f5ed9e9018dfe3983c64efad36fe5998f06bc1d67983e3fd349cfaa
Synthesis route with 5 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0ajf02dt7qddqex1fbdi",
"signature": "907c6f3a6f5ed9e9018dfe3983c64efad36fe5998f06bc1d67983e3fd349cfaa",
"contentHash": "f399c5d9305af58a37a290ca1085fcfb641b0d5265afc0a5b99af017e49ee2e4",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisc0ajf02ds7qddcjc440h7",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-00751",
"moleculeId": "o5q2g8hb8v0tyucbmy8s335i",
"routeLength": 5,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "o5q2g8hb8v0tyucbmy8s335i",
"inchikey": "JOQXFAGDBYKLIQ-UHFFFAOYSA-N",
"smiles": "CC(=O)N1CCC(CNC(=O)Nc2cc(-c3cccs3)ccc2N)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0ajf02du7qddtbhl4cck",
"routeId": "cmisc0ajf02dt7qddqex1fbdi",
"moleculeId": "o5q2g8hb8v0tyucbmy8s335i",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160251351A1;0527;1927158\",\"rsmi\":\"O=[N+:15]([O-])[c:14]1[c:13]([NH:12][C:10]([NH:9][CH2:8][CH:7]2[CH2:6][CH2:5][N:4]([C:2]([CH3:1])=[O:3])[CH2:26][CH2:25]2)=[O:11])[cH:24][c:18](-[c:19]2[cH:20][cH:21][cH:22][s:23]2)[cH:17][cH:16]1>CO.[Pd]>[CH3:1][C:2](=[O:3])[N:4]1[CH2:5][CH2:6][CH:7]([CH2:8][NH:9][C:10](=[O:11])[NH:12][c:13]2[c:14]([NH2:15])[cH:16][cH:17][c:18](-[c:19]3[cH:20][cH:21][cH:22][s:23]3)[cH:24]2)[CH2:25][CH2:26]1\"}",
"molecule": {
"id": "o5q2g8hb8v0tyucbmy8s335i",
"inchikey": "JOQXFAGDBYKLIQ-UHFFFAOYSA-N",
"smiles": "CC(=O)N1CCC(CNC(=O)Nc2cc(-c3cccs3)ccc2N)CC1"
},
"children": [
{
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"moleculeId": "dvkzke54syzd53t0adeqq8o8",
"parentId": "cmisc0ajf02du7qddtbhl4cck",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160251351A1;0526;1927157\",\"rsmi\":\"CC(=O)O[C:2]([CH3:1])=[O:3].[NH:4]1[CH2:5][CH2:6][CH:7]([CH2:8][NH:9][C:10](=[O:11])[NH:12][c:13]2[c:14]([N+:15](=[O:16])[O-:17])[cH:18][cH:19][c:20](-[c:21]3[cH:22][cH:23][cH:24][s:25]3)[cH:26]2)[CH2:27][CH2:28]1>CCN(CC)CC.ClCCl.O>[CH3:1][C:2](=[O:3])[N:4]1[CH2:5][CH2:6][CH:7]([CH2:8][NH:9][C:10](=[O:11])[NH:12][c:13]2[c:14]([N+:15](=[O:16])[O-:17])[cH:18][cH:19][c:20](-[c:21]3[cH:22][cH:23][cH:24][s:25]3)[cH:26]2)[CH2:27][CH2:28]1\"}",
"molecule": {
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"inchikey": "JMGNATYIQSAGFC-UHFFFAOYSA-N",
"smiles": "CC(=O)N1CCC(CNC(=O)Nc2cc(-c3cccs3)ccc2[N+](=O)[O-])CC1"
},
"children": [
{
"id": "cmisc0ajg02dw7qddnt5u37bi",
"routeId": "cmisc0ajf02dt7qddqex1fbdi",
"moleculeId": "m90p2lk96ygqofdrus740mq1",
"parentId": "cmisc0ajf02dv7qdd0wmlq15i",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "WFDIJRYMOXRFFG-UHFFFAOYSA-N",
"smiles": "CC(=O)OC(C)=O"
},
"children": []
},
{
"id": "cmisc0ajg02dx7qdd65yeb5od",
"routeId": "cmisc0ajf02dt7qddqex1fbdi",
"moleculeId": "ww6a3b8npkkebhkbnxd237a5",
"parentId": "cmisc0ajf02dv7qdd0wmlq15i",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160251351A1;0525;1927156\",\"rsmi\":\"CC(C)(C)OC(=O)[N:8]1[CH2:7][CH2:6][CH:5]([CH2:4][NH:3][C:2](=[O:1])[NH:11][c:12]2[c:13]([N+:14](=[O:15])[O-:16])[cH:17][cH:18][c:19](-[c:20]3[cH:21][cH:22][cH:23][s:24]3)[cH:25]2)[CH2:10][CH2:9]1>ClCCl.O=C(O)C(F)(F)F>[O:1]=[C:2]([NH:3][CH2:4][CH:5]1[CH2:6][CH2:7][NH:8][CH2:9][CH2:10]1)[NH:11][c:12]1[c:13]([N+:14](=[O:15])[O-:16])[cH:17][cH:18][c:19](-[c:20]2[cH:21][cH:22][cH:23][s:24]2)[cH:25]1\"}",
"molecule": {
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"inchikey": "JWHLZNVZWWQIMS-UHFFFAOYSA-N",
"smiles": "O=C(NCC1CCNCC1)Nc1cc(-c2cccs2)ccc1[N+](=O)[O-]"
},
"children": [
{
"id": "cmisc0ajg02dy7qdd455c6zcm",
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"moleculeId": "rzcy9pjspwwfebl3garmbmsh",
"parentId": "cmisc0ajg02dx7qdd65yeb5od",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160251351A1;0524;1927155\",\"rsmi\":\"ClC(Cl)(Cl)O[C:14](OC(Cl)(Cl)Cl)=[O:15].[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][CH:11]([CH2:12][NH2:13])[CH2:31][CH2:32]1.[NH2:16][c:17]1[c:18]([N+:19](=[O:20])[O-:21])[cH:22][cH:23][c:24](-[c:25]2[cH:26][cH:27][cH:28][s:29]2)[cH:30]1>ClCCl>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][CH:11]([CH2:12][NH:13][C:14](=[O:15])[NH:16][c:17]2[c:18]([N+:19](=[O:20])[O-:21])[cH:22][cH:23][c:24](-[c:25]3[cH:26][cH:27][cH:28][s:29]3)[cH:30]2)[CH2:31][CH2:32]1\"}",
"molecule": {
"id": "rzcy9pjspwwfebl3garmbmsh",
"inchikey": "OCHVKVCFVMPLCH-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCC(CNC(=O)Nc2cc(-c3cccs3)ccc2[N+](=O)[O-])CC1"
},
"children": [
{
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"isLeaf": true,
"reactionHash": null,
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"molecule": {
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"inchikey": "KLKBCNDBOVRQIJ-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCC(CN)CC1"
},
"children": []
},
{
"id": "cmisc0ajg02e07qdda601hgf4",
"routeId": "cmisc0ajf02dt7qddqex1fbdi",
"moleculeId": "piwmvfcr74utel1fthy8kgm7",
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"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160251351A1;0379;1927135\",\"rsmi\":\"Br[c:9]1[cH:8][cH:7][c:3]([N+:4](=[O:5])[O-:6])[c:2]([NH2:1])[cH:15]1.OB(O)[c:10]1[cH:11][cH:12][cH:13][s:14]1>C1CCOC1.CCOC(C)=O.O.O=C(O)O.[Na+].[Na+].c1ccc([PH](c2ccccc2)(c2ccccc2)[Pd]([PH](c2ccccc2)(c2ccccc2)c2ccccc2)([PH](c2ccccc2)(c2ccccc2)c2ccccc2)[PH](c2ccccc2)(c2ccccc2)c2ccccc2)cc1>[NH2:1][c:2]1[c:3]([N+:4](=[O:5])[O-:6])[cH:7][cH:8][c:9](-[c:10]2[cH:11][cH:12][cH:13][s:14]2)[cH:15]1\"}",
"molecule": {
"id": "piwmvfcr74utel1fthy8kgm7",
"inchikey": "AVLRTOLFIYWLBH-UHFFFAOYSA-N",
"smiles": "Nc1cc(-c2cccs2)ccc1[N+](=O)[O-]"
},
"children": [
{
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"molecule": {
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"inchikey": "RMIFLIVHJLREFJ-UHFFFAOYSA-N",
"smiles": "Nc1cc(Br)ccc1[N+](=O)[O-]"
},
"children": []
},
{
"id": "cmisc0ajg02e37qddrkld3z6i",
"routeId": "cmisc0ajf02dt7qddqex1fbdi",
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"molecule": {
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"smiles": "OB(O)c1cccs1"
},
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}
]
},
{
"id": "cmisc0ajg02e17qddbtxx1ocy",
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"molecule": {
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"smiles": "O=C(OC(Cl)(Cl)Cl)OC(Cl)(Cl)Cl"
},
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}
]
}
]
}
]
}
]
}
}