Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1nc(N2CCOCC2)nc(N[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)c1-c1nc2cc(C3CC3)ccc2s1
InChiKey
ZPWWNNGDQIFQOB-HXUWFJFHSA-N
Route Content Hash
951e8a3be8c0425de160be63a7d1066d5c1b540b01f9ff4b49ea3779d3fd5fc6
Route Signature
8d7a0e280c4654debe02fe5b67d2e49924cf8e5f0aa37c1654ee37e48e102ece
Synthesis route with 3 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc07u7014n5iddr009hj2e",
"signature": "8d7a0e280c4654debe02fe5b67d2e49924cf8e5f0aa37c1654ee37e48e102ece",
"contentHash": "951e8a3be8c0425de160be63a7d1066d5c1b540b01f9ff4b49ea3779d3fd5fc6",
"length": 3,
"isConvergent": true
},
"target": {
"id": "cmisc07u7014m5idd6d87cx59",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-04985",
"moleculeId": "y9yw7qqsa9m85cs0il1hft40",
"routeLength": 3,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "y9yw7qqsa9m85cs0il1hft40",
"inchikey": "ZPWWNNGDQIFQOB-HXUWFJFHSA-N",
"smiles": "COc1nc(N2CCOCC2)nc(N[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)c1-c1nc2cc(C3CC3)ccc2s1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc07u8014o5iddn2rs2ngp",
"routeId": "cmisc07u7014n5iddr009hj2e",
"moleculeId": "y9yw7qqsa9m85cs0il1hft40",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140329799A1;0707;1607186\",\"rsmi\":\"I[c:4]1[c:3]([O:2][CH3:1])[n:40][c:33]([N:34]2[CH2:35][CH2:36][O:37][CH2:38][CH2:39]2)[n:32][c:17]1[NH:18][C@@H:19]1[CH2:20][CH2:21][CH2:22][N:23]([C:24](=[O:25])[O:26][C:27]([CH3:28])([CH3:29])[CH3:30])[CH2:31]1.[cH:5]1[n:6][c:7]2[c:8]([cH:9][cH:10][c:11]([CH:12]3[CH2:13][CH2:14]3)[cH:15]2)[s:16]1>CN(C)C=O.I[Cu]I.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][O:2][c:3]1[c:4](-[c:5]2[n:6][c:7]3[c:8]([cH:9][cH:10][c:11]([CH:12]4[CH2:13][CH2:14]4)[cH:15]3)[s:16]2)[c:17]([NH:18][C@@H:19]2[CH2:20][CH2:21][CH2:22][N:23]([C:24](=[O:25])[O:26][C:27]([CH3:28])([CH3:29])[CH3:30])[CH2:31]2)[n:32][c:33]([N:34]2[CH2:35][CH2:36][O:37][CH2:38][CH2:39]2)[n:40]1\"}",
"molecule": {
"id": "y9yw7qqsa9m85cs0il1hft40",
"inchikey": "ZPWWNNGDQIFQOB-HXUWFJFHSA-N",
"smiles": "COc1nc(N2CCOCC2)nc(N[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)c1-c1nc2cc(C3CC3)ccc2s1"
},
"children": [
{
"id": "cmisc07u8014p5idddtp6l4d1",
"routeId": "cmisc07u7014n5iddr009hj2e",
"moleculeId": "tvd9aq7w7cirvzy95stdqjhi",
"parentId": "cmisc07u8014o5iddn2rs2ngp",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140329799A1;0346;1607134\",\"rsmi\":\"O=C1CCC(=O)N1[I:5].[CH3:1][O:2][c:3]1[cH:4][c:6]([NH:7][C@@H:8]2[CH2:9][CH2:10][CH2:11][N:12]([C:13](=[O:14])[O:15][C:16]([CH3:17])([CH3:18])[CH3:19])[CH2:20]2)[n:21][c:22]([N:23]2[CH2:24][CH2:25][O:26][CH2:27][CH2:28]2)[n:29]1>CC#N>[CH3:1][O:2][c:3]1[c:4]([I:5])[c:6]([NH:7][C@@H:8]2[CH2:9][CH2:10][CH2:11][N:12]([C:13](=[O:14])[O:15][C:16]([CH3:17])([CH3:18])[CH3:19])[CH2:20]2)[n:21][c:22]([N:23]2[CH2:24][CH2:25][O:26][CH2:27][CH2:28]2)[n:29]1\"}",
"molecule": {
"id": "tvd9aq7w7cirvzy95stdqjhi",
"inchikey": "XQEJDOYMJFYTPO-CYBMUJFWSA-N",
"smiles": "COc1nc(N2CCOCC2)nc(N[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)c1I"
},
"children": [
{
"id": "cmisc07u8014r5iddfsgidol6",
"routeId": "cmisc07u7014n5iddr009hj2e",
"moleculeId": "ewue88z4uxlex29b7apkmilz",
"parentId": "cmisc07u8014p5idddtp6l4d1",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140329799A1;0345;1607133\",\"rsmi\":\"CS(=O)(=O)[c:21]1[n:20][c:5]([NH:6][C@@H:7]2[CH2:8][CH2:9][CH2:10][N:11]([C:12](=[O:13])[O:14][C:15]([CH3:16])([CH3:17])[CH3:18])[CH2:19]2)[cH:4][c:3]([O:2][CH3:1])[n:28]1.[NH:22]1[CH2:23][CH2:24][O:25][CH2:26][CH2:27]1>CC#N>[CH3:1][O:2][c:3]1[cH:4][c:5]([NH:6][C@@H:7]2[CH2:8][CH2:9][CH2:10][N:11]([C:12](=[O:13])[O:14][C:15]([CH3:16])([CH3:17])[CH3:18])[CH2:19]2)[n:20][c:21]([N:22]2[CH2:23][CH2:24][O:25][CH2:26][CH2:27]2)[n:28]1\"}",
"molecule": {
"id": "ewue88z4uxlex29b7apkmilz",
"inchikey": "KKDXDDLTTDHYES-CQSZACIVSA-N",
"smiles": "COc1cc(N[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)nc(N2CCOCC2)n1"
},
"children": [
{
"id": "cmisc07u9014v5idd13i5d06v",
"routeId": "cmisc07u7014n5iddr009hj2e",
"moleculeId": "np4o8yh4scy7x9gcx1qgjoz6",
"parentId": "cmisc07u8014r5iddfsgidol6",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "np4o8yh4scy7x9gcx1qgjoz6",
"inchikey": "YNAVUWVOSKDBBP-UHFFFAOYSA-N",
"smiles": "C1COCCN1"
},
"children": []
},
{
"id": "cmisc07u9014w5iddu6vwsf6m",
"routeId": "cmisc07u7014n5iddr009hj2e",
"moleculeId": "yxg1kti3edqswvb9yvlxlivf",
"parentId": "cmisc07u8014r5iddfsgidol6",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "yxg1kti3edqswvb9yvlxlivf",
"inchikey": "VECJTVHAEKIOGM-LLVKDONJSA-N",
"smiles": "COc1cc(N[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)nc(S(C)(=O)=O)n1"
},
"children": []
}
]
},
{
"id": "cmisc07u8014s5iddiumcdkzr",
"routeId": "cmisc07u7014n5iddr009hj2e",
"moleculeId": "dndux6eniva25g9lmb531lmq",
"parentId": "cmisc07u8014p5idddtp6l4d1",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "dndux6eniva25g9lmb531lmq",
"inchikey": "LQZMLBORDGWNPD-UHFFFAOYSA-N",
"smiles": "O=C1CCC(=O)N1I"
},
"children": []
}
]
},
{
"id": "cmisc07u8014q5idd4sbrysrh",
"routeId": "cmisc07u7014n5iddr009hj2e",
"moleculeId": "v9s3dad46wvzujkbdsznk93d",
"parentId": "cmisc07u8014o5iddn2rs2ngp",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140329799A1;0705;1607185\",\"rsmi\":\"Br[c:6]1[cH:1][cH:2][c:3]2[c:4]([cH:5]1)[n:10][cH:11][s:12]2.OB(O)[CH:7]1[CH2:8][CH2:9]1>C1CCC(P(C2CCCCC2)C2CCCCC2)CC1.CC(=O)O.CC(=O)O.Cc1ccccc1.F[B-](F)(F)F.O.O=P(O)(O)O.[H+].[K+].[K+].[K+].[Pd+2]>[cH:1]1[cH:2][c:3]2[c:4]([cH:5][c:6]1[CH:7]1[CH2:8][CH2:9]1)[n:10][cH:11][s:12]2\"}",
"molecule": {
"id": "v9s3dad46wvzujkbdsznk93d",
"inchikey": "YHEZORXATMYAHQ-UHFFFAOYSA-N",
"smiles": "c1nc2cc(C3CC3)ccc2s1"
},
"children": [
{
"id": "cmisc07u8014t5iddrs906t4k",
"routeId": "cmisc07u7014n5iddr009hj2e",
"moleculeId": "e2wb2h3ba3fgmvuvzetlh0m0",
"parentId": "cmisc07u8014q5idd4sbrysrh",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "e2wb2h3ba3fgmvuvzetlh0m0",
"inchikey": "KFDDRUWQFQJGNL-UHFFFAOYSA-N",
"smiles": "Brc1ccc2scnc2c1"
},
"children": []
},
{
"id": "cmisc07u8014u5iddyh0btp2h",
"routeId": "cmisc07u7014n5iddr009hj2e",
"moleculeId": "prxy1iya6ey7gnuprlbh4f77",
"parentId": "cmisc07u8014q5idd4sbrysrh",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "prxy1iya6ey7gnuprlbh4f77",
"inchikey": "WLVKDFJTYKELLQ-UHFFFAOYSA-N",
"smiles": "OB(O)C1CC1"
},
"children": []
}
]
}
]
}
}