Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CN(C)c1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChiKey
XYRIAWPXXJERGV-IDLUEMFASA-N
Route Signature
c413d10478414908c917c2dc6f1b08619851d821790deaa2adb1b415902e0a22
Synthesis route with 4 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0ads01t87qddkug3ycch",
"signature": "c413d10478414908c917c2dc6f1b08619851d821790deaa2adb1b415902e0a22",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisc0ads01t77qdd9oop60n8",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-00683",
"moleculeId": "zjp6yl4bz21kg9mqkw9kccdh",
"routeLength": 4,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "zjp6yl4bz21kg9mqkw9kccdh",
"inchikey": "XYRIAWPXXJERGV-IDLUEMFASA-N",
"smiles": "CN(C)c1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0adt01t97qddxooikht7",
"routeId": "cmisc0ads01t87qddkug3ycch",
"moleculeId": "zjp6yl4bz21kg9mqkw9kccdh",
"parentId": null,
"reactionStepId": "sxgja3z56xslouljaqt9q0ms",
"isLeaf": false,
"molecule": {
"id": "zjp6yl4bz21kg9mqkw9kccdh",
"inchikey": "XYRIAWPXXJERGV-IDLUEMFASA-N",
"smiles": "CN(C)c1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12"
},
"reactionStep": {
"id": "sxgja3z56xslouljaqt9q0ms",
"reactionHash": "ae88fa93cf3e60afd72f446cd2a2771b930d9db1ebd405b5e9e7f9b73afe4da4",
"template": null,
"metadata": "{\"ID\":\"US06046186;;469180\",\"rsmi\":\"c1ccc(C[O:10][c:9]2[c:4]([N:2]([CH3:1])[CH3:3])[cH:5][c:6]3[c:7]([cH:8]2)[CH2:11][CH2:12][C@@H:13]2[C@@H:14]3[CH2:15][CH2:16][C@:17]3([CH3:18])[C:19](=[O:20])[CH2:21][CH2:22][C@@H:23]23)cc1>C1CCOC1.[Pd]>[CH3:1][N:2]([CH3:3])[c:4]1[cH:5][c:6]2[c:7]([cH:8][c:9]1[OH:10])[CH2:11][CH2:12][C@@H:13]1[C@@H:14]2[CH2:15][CH2:16][C@:17]2([CH3:18])[C:19](=[O:20])[CH2:21][CH2:22][C@@H:23]12\"}"
},
"children": [
{
"id": "cmisc0adt01ta7qdd2sgpq522",
"routeId": "cmisc0ads01t87qddkug3ycch",
"moleculeId": "ch80a6dp0ygfoiohsbisk12u",
"parentId": "cmisc0adt01t97qddxooikht7",
"reactionStepId": "uqs18o27a0maw5rhiq10vuo5",
"isLeaf": false,
"molecule": {
"id": "ch80a6dp0ygfoiohsbisk12u",
"inchikey": "KRVKYDATDWIOKG-VBXWPYOKSA-N",
"smiles": "CN(C)c1cc2c(cc1OCc1ccccc1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12"
},
"reactionStep": {
"id": "uqs18o27a0maw5rhiq10vuo5",
"reactionHash": "369ca5b96f24de59bb58e34d7ddf25f2531df5bc6fea546f2443e2015aa7fdef",
"template": null,
"metadata": "{\"ID\":\"US06046186;;469179\",\"rsmi\":\"N#C[CH3:1].O=[CH2:3].[NH2:2][c:4]1[cH:5][c:6]2[c:7]([cH:8][c:9]1[O:10][CH2:11][c:12]1[cH:13][cH:14][cH:15][cH:16][cH:17]1)[CH2:18][CH2:19][C@@H:20]1[C@@H:21]2[CH2:22][CH2:23][C@:24]2([CH3:25])[C:26](=[O:27])[CH2:28][CH2:29][C@@H:30]12>C1CCOC1.BC#N.Cl.N.[Na+]>[CH3:1][N:2]([CH3:3])[c:4]1[cH:5][c:6]2[c:7]([cH:8][c:9]1[O:10][CH2:11][c:12]1[cH:13][cH:14][cH:15][cH:16][cH:17]1)[CH2:18][CH2:19][C@@H:20]1[C@@H:21]2[CH2:22][CH2:23][C@:24]2([CH3:25])[C:26](=[O:27])[CH2:28][CH2:29][C@@H:30]12\"}"
},
"children": [
{
"id": "cmisc0adt01tb7qddhdh0kdd0",
"routeId": "cmisc0ads01t87qddkug3ycch",
"moleculeId": "evt7051runbx2br4l0ki9toc",
"parentId": "cmisc0adt01ta7qdd2sgpq522",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "evt7051runbx2br4l0ki9toc",
"inchikey": "WSFSSNUMVMOOMR-UHFFFAOYSA-N",
"smiles": "C=O"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc0adt01tc7qddg7blaht0",
"routeId": "cmisc0ads01t87qddkug3ycch",
"moleculeId": "nlq01bq7ghnogmm5jsnnq6nh",
"parentId": "cmisc0adt01ta7qdd2sgpq522",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "nlq01bq7ghnogmm5jsnnq6nh",
"inchikey": "WEVYAHXRMPXWCK-UHFFFAOYSA-N",
"smiles": "CC#N"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc0adt01td7qddvhmknw0i",
"routeId": "cmisc0ads01t87qddkug3ycch",
"moleculeId": "ke6p38sqkb5rn6dr9difw5bz",
"parentId": "cmisc0adt01ta7qdd2sgpq522",
"reactionStepId": "nkw6flddc10qllsowcy91szb",
"isLeaf": false,
"molecule": {
"id": "ke6p38sqkb5rn6dr9difw5bz",
"inchikey": "JIONXQSHSWACIK-UVYNTUDKSA-N",
"smiles": "C[C@]12CC[C@@H]3c4cc(N)c(OCc5ccccc5)cc4CC[C@H]3[C@@H]1CCC2=O"
},
"reactionStep": {
"id": "nkw6flddc10qllsowcy91szb",
"reactionHash": "334251b4d5fe4fac30f9b7947acf585a5f83f24bcc6058b83ed8d3c77bcad9ea",
"template": null,
"metadata": "{\"ID\":\"US06046186;;469178\",\"rsmi\":\"O=[N+:19]([O-])[c:18]1[c:9]([O:10][CH2:11][c:12]2[cH:13][cH:14][cH:15][cH:16][cH:17]2)[cH:8][c:7]2[c:6]([cH:20]1)[C@H:5]1[CH2:4][CH2:3][C@@:2]3([CH3:1])[C@H:24]([C@@H:23]1[CH2:22][CH2:21]2)[CH2:25][CH2:26][C:27]3=[O:28]>CC(C)=O.O.O=S(O)S(=O)O.[Na+].[Na+].[Na+].O>[CH3:1][C@:2]12[CH2:3][CH2:4][C@@H:5]3[c:6]4[c:7]([cH:8][c:9]([O:10][CH2:11][c:12]5[cH:13][cH:14][cH:15][cH:16][cH:17]5)[c:18]([NH2:19])[cH:20]4)[CH2:21][CH2:22][C@H:23]3[C@@H:24]1[CH2:25][CH2:26][C:27]2=[O:28]\"}"
},
"children": [
{
"id": "cmisc0adt01te7qdd57a2opfb",
"routeId": "cmisc0ads01t87qddkug3ycch",
"moleculeId": "yz095xe611pzl0rzfif3ynit",
"parentId": "cmisc0adt01td7qddvhmknw0i",
"reactionStepId": "gvdpj0642ypvpau2whta62i9",
"isLeaf": false,
"molecule": {
"id": "yz095xe611pzl0rzfif3ynit",
"inchikey": "RJSAMOBFWPQWNR-UVYNTUDKSA-N",
"smiles": "C[C@]12CC[C@@H]3c4cc([N+](=O)[O-])c(OCc5ccccc5)cc4CC[C@H]3[C@@H]1CCC2=O"
},
"reactionStep": {
"id": "gvdpj0642ypvpau2whta62i9",
"reactionHash": "a5911776b3dd0d9e94180d2d397c91561976afb558a91ff4a440e06c6389349c",
"template": null,
"metadata": "{\"ID\":\"US06046186;;469177\",\"rsmi\":\"Br[CH2:11][c:12]1[cH:13][cH:14][cH:15][cH:16][cH:17]1.[CH3:1][C@:2]12[CH2:3][CH2:4][C@@H:5]3[c:6]4[c:7]([cH:8][c:9]([OH:10])[c:18]([N+:19](=[O:20])[O-:21])[cH:22]4)[CH2:23][CH2:24][C@H:25]3[C@@H:26]1[CH2:27][CH2:28][C:29]2=[O:30]>CN(C)C=O.O=C(O)O.Cl.[K+].[K+].N>[CH3:1][C@:2]12[CH2:3][CH2:4][C@@H:5]3[c:6]4[c:7]([cH:8][c:9]([O:10][CH2:11][c:12]5[cH:13][cH:14][cH:15][cH:16][cH:17]5)[c:18]([N+:19](=[O:20])[O-:21])[cH:22]4)[CH2:23][CH2:24][C@H:25]3[C@@H:26]1[CH2:27][CH2:28][C:29]2=[O:30]\"}"
},
"children": [
{
"id": "cmisc0adt01tf7qddrpjwzde0",
"routeId": "cmisc0ads01t87qddkug3ycch",
"moleculeId": "kgxan25tcknnybn1tgn8d2zi",
"parentId": "cmisc0adt01te7qdd57a2opfb",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "kgxan25tcknnybn1tgn8d2zi",
"inchikey": "AGEZXYOZHKGVCM-UHFFFAOYSA-N",
"smiles": "BrCc1ccccc1"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc0adt01tg7qddlcraxqp6",
"routeId": "cmisc0ads01t87qddkug3ycch",
"moleculeId": "sggekbfeznq0xm2czrjcxnju",
"parentId": "cmisc0adt01te7qdd57a2opfb",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "sggekbfeznq0xm2czrjcxnju",
"inchikey": "CXYPVKBFRMXQDI-JPVZDGGYSA-N",
"smiles": "C[C@]12CC[C@@H]3c4cc([N+](=O)[O-])c(O)cc4CC[C@H]3[C@@H]1CCC2=O"
},
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
]
}
}