Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=C1C[C@H](C(=O)Nc2cc(-c3cccc(COCC(F)(F)F)c3)n(-c3ccc(F)cc3)n2)CN1
InChiKey
BJVCHTDFGPHXOT-INIZCTEOSA-N
Route Content Hash
fbb047b4aefcfdcd660288e8033490560f0ad574e0d0cdf44607b365e5725144
Route Signature
932af44e309bb858a486f40f63e45d8c980c4de759210655671fea898277f631
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": "cmisc083u024n5idd30vjczgv",
"signature": "932af44e309bb858a486f40f63e45d8c980c4de759210655671fea898277f631",
"contentHash": "fbb047b4aefcfdcd660288e8033490560f0ad574e0d0cdf44607b365e5725144",
"length": 4,
"isConvergent": true
},
"target": {
"id": "cmisc083u024m5iddpcyfht48",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-04832",
"moleculeId": "kngic3cpu1i6wajhch6zcdrz",
"routeLength": 4,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "kngic3cpu1i6wajhch6zcdrz",
"inchikey": "BJVCHTDFGPHXOT-INIZCTEOSA-N",
"smiles": "O=C1C[C@H](C(=O)Nc2cc(-c3cccc(COCC(F)(F)F)c3)n(-c3ccc(F)cc3)n2)CN1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc083u024o5idduo29jw68",
"routeId": "cmisc083u024n5idd30vjczgv",
"moleculeId": "kngic3cpu1i6wajhch6zcdrz",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08846746B2;1048;1520708\",\"rsmi\":\"O[C:5]([C@H:4]1[CH2:3][C:2](=[O:1])[NH:34][CH2:33]1)=[O:6].[NH2:7][c:8]1[n:9][n:10](-[c:11]2[cH:12][cH:13][c:14]([F:15])[cH:16][cH:17]2)[c:18](-[c:19]2[cH:20][c:21]([CH2:22][O:23][CH2:24][C:25]([F:26])([F:27])[F:28])[cH:29][cH:30][cH:31]2)[cH:32]1>CC(=O)N(C)C.CCN=C=NCCCN(C)C.Cl.O>[O:1]=[C:2]1[CH2:3][C@H:4]([C:5](=[O:6])[NH:7][c:8]2[n:9][n:10](-[c:11]3[cH:12][cH:13][c:14]([F:15])[cH:16][cH:17]3)[c:18](-[c:19]3[cH:20][c:21]([CH2:22][O:23][CH2:24][C:25]([F:26])([F:27])[F:28])[cH:29][cH:30][cH:31]3)[cH:32]2)[CH2:33][NH:34]1\"}",
"molecule": {
"id": "kngic3cpu1i6wajhch6zcdrz",
"inchikey": "BJVCHTDFGPHXOT-INIZCTEOSA-N",
"smiles": "O=C1C[C@H](C(=O)Nc2cc(-c3cccc(COCC(F)(F)F)c3)n(-c3ccc(F)cc3)n2)CN1"
},
"children": [
{
"id": "cmisc083v024p5iddlao7ukr2",
"routeId": "cmisc083u024n5idd30vjczgv",
"moleculeId": "tqk3idl7yprigc5l52uk7z1v",
"parentId": "cmisc083u024o5idduo29jw68",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08846746B2;1045;1520707\",\"rsmi\":\"CC1(C)OB([c:13]2[cH:14][c:15]([CH2:16][O:17][CH2:18][C:19]([F:20])([F:21])[F:22])[cH:23][cH:24][cH:25]2)OC1(C)C.I[c:12]1[n:4](-[c:5]2[cH:6][cH:7][c:8]([F:9])[cH:10][cH:11]2)[n:3][c:2]([NH2:1])[cH:26]1>C1CCC(P(C2CCCCC2)C2CCCCC2)CC1.CC(=O)O.CC(=O)O.COCCOC.O=C(O)O.[Na+].[Na+].[Pd+2]>[NH2:1][c:2]1[n:3][n:4](-[c:5]2[cH:6][cH:7][c:8]([F:9])[cH:10][cH:11]2)[c:12](-[c:13]2[cH:14][c:15]([CH2:16][O:17][CH2:18][C:19]([F:20])([F:21])[F:22])[cH:23][cH:24][cH:25]2)[cH:26]1\"}",
"molecule": {
"id": "tqk3idl7yprigc5l52uk7z1v",
"inchikey": "OBLQOAWYIVJFJF-UHFFFAOYSA-N",
"smiles": "Nc1cc(-c2cccc(COCC(F)(F)F)c2)n(-c2ccc(F)cc2)n1"
},
"children": [
{
"id": "cmisc083v024r5idd326yypo2",
"routeId": "cmisc083u024n5idd30vjczgv",
"moleculeId": "n7mnhuw5x7vbw6j5564w284v",
"parentId": "cmisc083v024p5iddlao7ukr2",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "n7mnhuw5x7vbw6j5564w284v",
"inchikey": "PMYVDZRJVDXBML-UHFFFAOYSA-N",
"smiles": "CC1(C)OB(c2cccc(COCC(F)(F)F)c2)OC1(C)C"
},
"children": []
},
{
"id": "cmisc083v024s5iddrmm9dai5",
"routeId": "cmisc083u024n5idd30vjczgv",
"moleculeId": "kf6t9dy1no4by2bq837hbzku",
"parentId": "cmisc083v024p5iddlao7ukr2",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08846746B2;0943;1520677\",\"rsmi\":\"Cc1ccc(C)[n:1]1-[c:2]1[n:3][n:4](-[c:5]2[cH:6][cH:7][c:8]([F:9])[cH:10][cH:11]2)[c:12]([I:13])[cH:14]1>CCCCCC.CCN(CC)CC.CCOC(C)=O.Cl.NO>[NH2:1][c:2]1[n:3][n:4](-[c:5]2[cH:6][cH:7][c:8]([F:9])[cH:10][cH:11]2)[c:12]([I:13])[cH:14]1\"}",
"molecule": {
"id": "kf6t9dy1no4by2bq837hbzku",
"inchikey": "PRMVNTHEUYNSMZ-UHFFFAOYSA-N",
"smiles": "Nc1cc(I)n(-c2ccc(F)cc2)n1"
},
"children": [
{
"id": "cmisc083w024u5idd5dxd6enu",
"routeId": "cmisc083u024n5idd30vjczgv",
"moleculeId": "wpidi2zu2hqjfgbh65ed4530",
"parentId": "cmisc083v024s5iddrmm9dai5",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08846746B2;0940;1520676\",\"rsmi\":\"I[I:19].[CH3:1][c:2]1[cH:3][cH:4][c:5]([CH3:6])[n:7]1-[c:8]1[n:9][n:10](-[c:11]2[cH:12][cH:13][c:14]([F:15])[cH:16][cH:17]2)[cH:18][cH:20]1>C1CCOC1.O=S(O)O.[Li]CCCC.[Na+].[Na+]>[CH3:1][c:2]1[cH:3][cH:4][c:5]([CH3:6])[n:7]1-[c:8]1[n:9][n:10](-[c:11]2[cH:12][cH:13][c:14]([F:15])[cH:16][cH:17]2)[c:18]([I:19])[cH:20]1\"}",
"molecule": {
"id": "wpidi2zu2hqjfgbh65ed4530",
"inchikey": "OONJSYOMEGIJEV-UHFFFAOYSA-N",
"smiles": "Cc1ccc(C)n1-c1cc(I)n(-c2ccc(F)cc2)n1"
},
"children": [
{
"id": "cmisc083w024v5iddlxwp1x28",
"routeId": "cmisc083u024n5idd30vjczgv",
"moleculeId": "ffww8gvz5qtf9c75i72ddm9f",
"parentId": "cmisc083w024u5idd5dxd6enu",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ffww8gvz5qtf9c75i72ddm9f",
"inchikey": "VGPGXHRTBBFQTN-UHFFFAOYSA-N",
"smiles": "Cc1ccc(C)n1-c1ccn(-c2ccc(F)cc2)n1"
},
"children": []
},
{
"id": "cmisc083w024w5iddb8grapti",
"routeId": "cmisc083u024n5idd30vjczgv",
"moleculeId": "jgr163woggqzrdt1u6h8sx60",
"parentId": "cmisc083w024u5idd5dxd6enu",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "PNDPGZBMCMUPRI-UHFFFAOYSA-N",
"smiles": "II"
},
"children": []
}
]
}
]
}
]
},
{
"id": "cmisc083v024q5iddq75440qa",
"routeId": "cmisc083u024n5idd30vjczgv",
"moleculeId": "qtulenjjc2y9hf458ca75fr9",
"parentId": "cmisc083u024o5idduo29jw68",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08846746B2;0893;1520661\",\"rsmi\":\"COc1ccc(C[N:9]2[C:2](=[O:1])[CH2:3][C@H:4]([C:5](=[O:6])[OH:7])[CH2:8]2)c(OC)c1>COc1ccccc1.O=C(O)C(F)(F)F>[O:1]=[C:2]1[CH2:3][C@H:4]([C:5](=[O:6])[OH:7])[CH2:8][NH:9]1\"}",
"molecule": {
"id": "qtulenjjc2y9hf458ca75fr9",
"inchikey": "GZVHQYZRBCSHAI-VKHMYHEASA-N",
"smiles": "O=C1C[C@H](C(=O)O)CN1"
},
"children": [
{
"id": "cmisc083v024t5iddocp91yz1",
"routeId": "cmisc083u024n5idd30vjczgv",
"moleculeId": "pbg402u150ujhhzih493zrlu",
"parentId": "cmisc083v024q5iddq75440qa",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "pbg402u150ujhhzih493zrlu",
"inchikey": "OZFGRQLUQFPWPR-JTQLQIEISA-N",
"smiles": "COc1ccc(CN2C[C@@H](C(=O)O)CC2=O)c(OC)c1"
},
"children": []
}
]
}
]
}
}