Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)N(CCO)C(=O)c1nc2c(s1)CCOc1ccc(-c3cnn(CC(C)(C)O)c3)cc1-2
InChiKey
LPCPOYDDYNIHBV-UHFFFAOYSA-N
Route Content Hash
7b5cfb2795121802cced87a159baca1daf729a9c7705f8e81fb950c2d4f727e6
Route Signature
235cf3db37e66581a3ced60e590cd8b1286e6cf472cee266e82a8f39ec03e211
Synthesis route with 5 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0g1i01vmbodd22eux0fi",
"signature": "14cd6362587092e03401649ef0ab466ffae3dde96ec8f95667db468fd2cc20c8",
"contentHash": "1dd822b0093d6e8a18cb607eba13787793954b115506c8404c07623fefeeb3a5",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisc0g1h01vjboddx2vr03ud",
"benchmarkSetId": "cmisc0flu0000boddjstwifeo",
"targetId": "n5-00549",
"moleculeId": "fg7x03ntxnc1i9nai3h0xc1o",
"routeLength": 5,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "fg7x03ntxnc1i9nai3h0xc1o",
"inchikey": "LPCPOYDDYNIHBV-UHFFFAOYSA-N",
"smiles": "CC(C)N(CCO)C(=O)c1nc2c(s1)CCOc1ccc(-c3cnn(CC(C)(C)O)c3)cc1-2"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 2
},
"rootNode": {
"id": "cmisc0g1i01vnbodd6io0do9i",
"routeId": "cmisc0g1i01vmbodd22eux0fi",
"moleculeId": "fg7x03ntxnc1i9nai3h0xc1o",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US09175009B2;0762;1687896\",\"rsmi\":\"Br[c:20]1[cH:19][c:18]2[c:17]([cH:32][cH:31]1)[O:16][CH2:15][CH2:14][c:13]1[c:12]-2[n:11][c:10]([C:8]([N:4]([CH:2]([CH3:1])[CH3:3])[CH2:5][CH2:6][OH:7])=[O:9])[s:33]1.CC1(C)OB([c:21]2[cH:22][n:23]([CH2:24][C:25]([CH3:26])([CH3:27])[OH:28])[n:29][cH:30]2)OC1(C)C>>[CH3:1][CH:2]([CH3:3])[N:4]([CH2:5][CH2:6][OH:7])[C:8](=[O:9])[c:10]1[n:11][c:12]2[c:13]([s:33]1)[CH2:14][CH2:15][O:16][c:17]1[c:18]-2[cH:19][c:20](-[c:21]2[cH:22][n:23]([CH2:24][C:25]([CH3:26])([CH3:27])[OH:28])[n:29][cH:30]2)[cH:31][cH:32]1\"}",
"molecule": {
"id": "fg7x03ntxnc1i9nai3h0xc1o",
"inchikey": "LPCPOYDDYNIHBV-UHFFFAOYSA-N",
"smiles": "CC(C)N(CCO)C(=O)c1nc2c(s1)CCOc1ccc(-c3cnn(CC(C)(C)O)c3)cc1-2"
},
"children": [
{
"id": "cmisc0g1i01voboddid1wmwpu",
"routeId": "cmisc0g1i01vmbodd22eux0fi",
"moleculeId": "z4dfjuetwyztq5k2ahash9ty",
"parentId": "cmisc0g1i01vnbodd6io0do9i",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "z4dfjuetwyztq5k2ahash9ty",
"inchikey": "GCHUQHKHUFMWDH-UHFFFAOYSA-N",
"smiles": "CC(C)(O)Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1"
},
"children": []
},
{
"id": "cmisc0g1i01vpboddphwnu9ml",
"routeId": "cmisc0g1i01vmbodd22eux0fi",
"moleculeId": "h841ngosczpsh5qoglu5bupc",
"parentId": "cmisc0g1i01vnbodd6io0do9i",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US09175009B2;0335;1687620\",\"rsmi\":\"O[C:8](=[O:9])[c:10]1[n:11][c:12]2[c:13]([s:24]1)[CH2:14][CH2:15][O:16][c:17]1[c:18]-2[cH:19][c:20]([Br:21])[cH:22][cH:23]1.[CH3:1][CH:2]([CH3:3])[NH:4][CH2:5][CH2:6][OH:7]>CCN(C(C)C)C(C)C.CN(C)C=O>[CH3:1][CH:2]([CH3:3])[N:4]([CH2:5][CH2:6][OH:7])[C:8](=[O:9])[c:10]1[n:11][c:12]2[c:13]([s:24]1)[CH2:14][CH2:15][O:16][c:17]1[c:18]-2[cH:19][c:20]([Br:21])[cH:22][cH:23]1\"}",
"molecule": {
"id": "h841ngosczpsh5qoglu5bupc",
"inchikey": "KBOXSDURYOVNNQ-UHFFFAOYSA-N",
"smiles": "CC(C)N(CCO)C(=O)c1nc2c(s1)CCOc1ccc(Br)cc1-2"
},
"children": [
{
"id": "cmisc0g1i01vqboddj755mltu",
"routeId": "cmisc0g1i01vmbodd22eux0fi",
"moleculeId": "q8yw198ph4g6oifsth613t9m",
"parentId": "cmisc0g1i01vpboddphwnu9ml",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "q8yw198ph4g6oifsth613t9m",
"inchikey": "RILLZYSZSDGYGV-UHFFFAOYSA-N",
"smiles": "CC(C)NCCO"
},
"children": []
},
{
"id": "cmisc0g1i01vrbodd6si3aq2z",
"routeId": "cmisc0g1i01vmbodd22eux0fi",
"moleculeId": "vcf7wy22mhtscy81nvv0tydp",
"parentId": "cmisc0g1i01vpboddphwnu9ml",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US09175009B2;0333;1687619\",\"rsmi\":\"CC[O:3][C:2](=[O:1])[c:4]1[n:5][c:6]2[c:7]([s:18]1)[CH2:8][CH2:9][O:10][c:11]1[c:12]-2[cH:13][c:14]([Br:15])[cH:16][cH:17]1>C1CCOC1.O.[Li+].O>[O:1]=[C:2]([OH:3])[c:4]1[n:5][c:6]2[c:7]([s:18]1)[CH2:8][CH2:9][O:10][c:11]1[c:12]-2[cH:13][c:14]([Br:15])[cH:16][cH:17]1\"}",
"molecule": {
"id": "vcf7wy22mhtscy81nvv0tydp",
"inchikey": "ZVQXFCOOXKLDIH-UHFFFAOYSA-N",
"smiles": "O=C(O)c1nc2c(s1)CCOc1ccc(Br)cc1-2"
},
"children": [
{
"id": "cmisc0g1j01vsbodd9yvazd8x",
"routeId": "cmisc0g1i01vmbodd22eux0fi",
"moleculeId": "q3kuwhz0uu0s6sg984mmqpjz",
"parentId": "cmisc0g1i01vrbodd6si3aq2z",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US09175009B2;0332;1687618\",\"rsmi\":\"O=[C:8]1[CH:9](Br)[CH2:10][CH2:11][O:12][c:13]2[c:14]1[cH:15][c:16]([Br:17])[cH:18][cH:19]2.[CH3:1][CH2:2][O:3][C:4](=[O:5])[C:6]([NH2:7])=[S:20]>CCO>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[n:7][c:8]2[c:9]([s:20]1)[CH2:10][CH2:11][O:12][c:13]1[c:14]-2[cH:15][c:16]([Br:17])[cH:18][cH:19]1\"}",
"molecule": {
"id": "q3kuwhz0uu0s6sg984mmqpjz",
"inchikey": "RAIPYKSSPOZNCA-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1nc2c(s1)CCOc1ccc(Br)cc1-2"
},
"children": [
{
"id": "cmisc0g1j01vtbodd0esdk6hr",
"routeId": "cmisc0g1i01vmbodd22eux0fi",
"moleculeId": "cx5s5mbdak8jgin9cehnm7ru",
"parentId": "cmisc0g1j01vsbodd9yvazd8x",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "cx5s5mbdak8jgin9cehnm7ru",
"inchikey": "YMBMCMOZIGSBOA-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C(N)=S"
},
"children": []
},
{
"id": "cmisc0g1j01vuboddug3lyjlx",
"routeId": "cmisc0g1i01vmbodd22eux0fi",
"moleculeId": "ptf5htpls5r8msoibv39eon3",
"parentId": "cmisc0g1j01vsbodd9yvazd8x",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US09175009B2;0330;1687617\",\"rsmi\":\"Br[Br:14].[O:1]=[C:2]1[c:3]2[c:4]([cH:5][cH:6][c:7]([Br:8])[cH:9]2)[O:10][CH2:11][CH2:12][CH2:13]1>CCOCC>[O:1]=[C:2]1[c:3]2[c:4]([cH:5][cH:6][c:7]([Br:8])[cH:9]2)[O:10][CH2:11][CH2:12][CH:13]1[Br:14]\"}",
"molecule": {
"id": "ptf5htpls5r8msoibv39eon3",
"inchikey": "ISQJJKIRKHUOOI-UHFFFAOYSA-N",
"smiles": "O=C1c2cc(Br)ccc2OCCC1Br"
},
"children": [
{
"id": "cmisc0g1j01vvboddgszzhp5j",
"routeId": "cmisc0g1i01vmbodd22eux0fi",
"moleculeId": "q30x62ijpb42sfoxl7crkizy",
"parentId": "cmisc0g1j01vuboddug3lyjlx",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "q30x62ijpb42sfoxl7crkizy",
"inchikey": "GDTBXPJZTBHREO-UHFFFAOYSA-N",
"smiles": "BrBr"
},
"children": []
},
{
"id": "cmisc0g1j01vwbodd61y1ume1",
"routeId": "cmisc0g1i01vmbodd22eux0fi",
"moleculeId": "be2t9linftcfh3kb4l5z0x89",
"parentId": "cmisc0g1j01vuboddug3lyjlx",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "be2t9linftcfh3kb4l5z0x89",
"inchikey": "JMIWCASGALGDMJ-UHFFFAOYSA-N",
"smiles": "O=C1CCCOc2ccc(Br)cc21"
},
"children": []
}
]
}
]
}
]
}
]
}
]
}
}