Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC1(C)C=C(c2c(F)cccc2N2CCN(CC3CCOCC3)CC2)CC(C)(C)C1
InChiKey
HQPYIYMELCLAKN-UHFFFAOYSA-N
Route Content Hash
9b2940369a89d4903316dad8a83cabd4a11a5e624e2c1f8f417ad1949f905f61
Route Signature
afc0f81a7a60ecb4393f0a0bd3a967d3e3917b65ce8bbfdcf1caba621588e835
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": "cmisc00fe02yt19ddq5bip7r4",
"signature": "afc0f81a7a60ecb4393f0a0bd3a967d3e3917b65ce8bbfdcf1caba621588e835",
"contentHash": "9b2940369a89d4903316dad8a83cabd4a11a5e624e2c1f8f417ad1949f905f61",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisc0d5x01x2a8dd7k4jn35j",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-00424",
"moleculeId": "i5myqn6bdy47tg8zvfzdqtj5",
"routeLength": 5,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "i5myqn6bdy47tg8zvfzdqtj5",
"inchikey": "HQPYIYMELCLAKN-UHFFFAOYSA-N",
"smiles": "CC1(C)C=C(c2c(F)cccc2N2CCN(CC3CCOCC3)CC2)CC(C)(C)C1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc00ff02yu19ddc8zofji3",
"routeId": "cmisc00fe02yt19ddq5bip7r4",
"moleculeId": "i5myqn6bdy47tg8zvfzdqtj5",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20070112002A1;1957;458130\",\"rsmi\":\"O=[CH:12][CH:13]1[CH2:14][CH2:15][O:16][CH2:17][CH2:18]1.[CH3:1][C:2]1([CH3:3])[CH:4]=[C:5]([c:6]2[c:7]([N:8]3[CH2:9][CH2:10][NH:11][CH2:19][CH2:20]3)[cH:21][cH:22][cH:23][c:24]2[F:25])[CH2:26][C:27]([CH3:28])([CH3:29])[CH2:30]1>C1CCOC1.CC(=O)O.CC(=O)OB(OC(C)=O)OC(C)=O.CCOC(C)=O.O.O=C(O)O.[Na+].[Na+]>[CH3:1][C:2]1([CH3:3])[CH:4]=[C:5]([c:6]2[c:7]([N:8]3[CH2:9][CH2:10][N:11]([CH2:12][CH:13]4[CH2:14][CH2:15][O:16][CH2:17][CH2:18]4)[CH2:19][CH2:20]3)[cH:21][cH:22][cH:23][c:24]2[F:25])[CH2:26][C:27]([CH3:28])([CH3:29])[CH2:30]1\"}",
"molecule": {
"id": "i5myqn6bdy47tg8zvfzdqtj5",
"inchikey": "HQPYIYMELCLAKN-UHFFFAOYSA-N",
"smiles": "CC1(C)C=C(c2c(F)cccc2N2CCN(CC3CCOCC3)CC2)CC(C)(C)C1"
},
"children": [
{
"id": "cmisc00ff02yv19ddc66odpxk",
"routeId": "cmisc00fe02yt19ddq5bip7r4",
"moleculeId": "csg35b256tgnbwbwi2wlz5ws",
"parentId": "cmisc00ff02yu19ddc8zofji3",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20070112002A1;1953;458129\",\"rsmi\":\"Cl[CH2:9][CH2:10][NH:11][CH2:12][CH2:13]Cl.[CH3:1][C:2]1([CH3:3])[CH:4]=[C:5]([c:6]2[c:7]([NH2:8])[cH:14][cH:15][cH:16][c:17]2[F:18])[CH2:19][C:20]([CH3:21])([CH3:22])[CH2:23]1>Cl.Clc1ccccc1Cl>[CH3:1][C:2]1([CH3:3])[CH:4]=[C:5]([c:6]2[c:7]([N:8]3[CH2:9][CH2:10][NH:11][CH2:12][CH2:13]3)[cH:14][cH:15][cH:16][c:17]2[F:18])[CH2:19][C:20]([CH3:21])([CH3:22])[CH2:23]1\"}",
"molecule": {
"id": "csg35b256tgnbwbwi2wlz5ws",
"inchikey": "KJTVLTOOXNGXQR-UHFFFAOYSA-N",
"smiles": "CC1(C)C=C(c2c(F)cccc2N2CCNCC2)CC(C)(C)C1"
},
"children": [
{
"id": "cmisc00ff02yx19ddvyrdm1zz",
"routeId": "cmisc00fe02yt19ddq5bip7r4",
"moleculeId": "wzu62tgqvdada7fb05lwdbnv",
"parentId": "cmisc00ff02yv19ddc66odpxk",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20070112002A1;1949;458128\",\"rsmi\":\"O=[N+:8]([O-])[c:7]1[c:6]([C:5]2=[CH:4][C:2]([CH3:1])([CH3:3])[CH2:18][C:15]([CH3:16])([CH3:17])[CH2:14]2)[c:12]([F:13])[cH:11][cH:10][cH:9]1>CCO.O.Cl.[Fe].N>[CH3:1][C:2]1([CH3:3])[CH:4]=[C:5]([c:6]2[c:7]([NH2:8])[cH:9][cH:10][cH:11][c:12]2[F:13])[CH2:14][C:15]([CH3:16])([CH3:17])[CH2:18]1\"}",
"molecule": {
"id": "wzu62tgqvdada7fb05lwdbnv",
"inchikey": "COHRGSYZGYPUJQ-UHFFFAOYSA-N",
"smiles": "CC1(C)C=C(c2c(N)cccc2F)CC(C)(C)C1"
},
"children": [
{
"id": "cmisc00ff02yz19dd2mvu1xg2",
"routeId": "cmisc00fe02yt19ddq5bip7r4",
"moleculeId": "yfc0ofsbkjhxypuy6hobi4e1",
"parentId": "cmisc00ff02yx19ddvyrdm1zz",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20070112002A1;1945;458127\",\"rsmi\":\"CC1(C)OB([C:5]2=[CH:4][C:2]([CH3:1])([CH3:3])[CH2:20][C:17]([CH3:18])([CH3:19])[CH2:16]2)OC1(C)C.O=S(=O)(O[c:6]1[c:7]([F:8])[cH:9][cH:10][cH:11][c:12]1[N+:13](=[O:14])[O-:15])C(F)(F)F>CCO.CCOC(C)=O.Cc1ccccc1.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>[CH3:1][C:2]1([CH3:3])[CH:4]=[C:5]([c:6]2[c:7]([F:8])[cH:9][cH:10][cH:11][c:12]2[N+:13](=[O:14])[O-:15])[CH2:16][C:17]([CH3:18])([CH3:19])[CH2:20]1\"}",
"molecule": {
"id": "yfc0ofsbkjhxypuy6hobi4e1",
"inchikey": "LVSLGOGSTODMNE-UHFFFAOYSA-N",
"smiles": "CC1(C)C=C(c2c(F)cccc2[N+](=O)[O-])CC(C)(C)C1"
},
"children": [
{
"id": "cmisc00ff02z019ddp1n3zuld",
"routeId": "cmisc00fe02yt19ddq5bip7r4",
"moleculeId": "my0gdkcsb788558i9xohxhhm",
"parentId": "cmisc00ff02yz19dd2mvu1xg2",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "my0gdkcsb788558i9xohxhhm",
"inchikey": "XVMFBRCBEYKITB-UHFFFAOYSA-N",
"smiles": "CC1(C)C=C(B2OC(C)(C)C(C)(C)O2)CC(C)(C)C1"
},
"children": []
},
{
"id": "cmisc00fg02z119ddwjl05wdj",
"routeId": "cmisc00fe02yt19ddq5bip7r4",
"moleculeId": "rcnevhpipz7ew1stx9oyvru4",
"parentId": "cmisc00ff02yz19dd2mvu1xg2",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20070112002A1;1941;458126\",\"rsmi\":\"O=S(=O)(O[S:12](=[O:13])(=[O:14])[C:15]([F:16])([F:17])[F:18])C(F)(F)F.[O:1]=[N+:2]([O-:3])[c:4]1[cH:5][cH:6][cH:7][c:8]([F:9])[c:10]1[OH:11]>CCN(CC)CC.CCOC(C)=O.ClCCl.O.Cl.N>[O:1]=[N+:2]([O-:3])[c:4]1[cH:5][cH:6][cH:7][c:8]([F:9])[c:10]1[O:11][S:12](=[O:13])(=[O:14])[C:15]([F:16])([F:17])[F:18]\"}",
"molecule": {
"id": "rcnevhpipz7ew1stx9oyvru4",
"inchikey": "MLUAXAYJASIOBN-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1cccc(F)c1OS(=O)(=O)C(F)(F)F"
},
"children": [
{
"id": "cmisc00fg02z219ddyllfffw6",
"routeId": "cmisc00fe02yt19ddq5bip7r4",
"moleculeId": "r68q4ypbohmc4t9xoycb0kfq",
"parentId": "cmisc00fg02z119ddwjl05wdj",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "r68q4ypbohmc4t9xoycb0kfq",
"inchikey": "WJKHJLXJJJATHN-UHFFFAOYSA-N",
"smiles": "O=S(=O)(OS(=O)(=O)C(F)(F)F)C(F)(F)F"
},
"children": []
},
{
"id": "cmisc00fg02z319dd7m5bzm44",
"routeId": "cmisc00fe02yt19ddq5bip7r4",
"moleculeId": "s7xe9c57ys6wchtev3lusydu",
"parentId": "cmisc00fg02z119ddwjl05wdj",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "s7xe9c57ys6wchtev3lusydu",
"inchikey": "HIGRXCJEFUYRNW-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1cccc(F)c1O"
},
"children": []
}
]
}
]
}
]
},
{
"id": "cmisc00ff02yy19ddicto7s8l",
"routeId": "cmisc00fe02yt19ddq5bip7r4",
"moleculeId": "j0z9up7adad93e30qi0xqtl8",
"parentId": "cmisc00ff02yv19ddc66odpxk",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "j0z9up7adad93e30qi0xqtl8",
"inchikey": "TXFLGZOGNOOEFZ-UHFFFAOYSA-N",
"smiles": "ClCCNCCCl"
},
"children": []
}
]
},
{
"id": "cmisc00ff02yw19ddis3q85pn",
"routeId": "cmisc00fe02yt19ddq5bip7r4",
"moleculeId": "wmcdw7sdac9wxi3rshczt34u",
"parentId": "cmisc00ff02yu19ddc8zofji3",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "wmcdw7sdac9wxi3rshczt34u",
"inchikey": "CXLGNJCMPWUZKM-UHFFFAOYSA-N",
"smiles": "O=CC1CCOCC1"
},
"children": []
}
]
}
}