Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCNC(=O)Nc1cc(C#Cc2ccccn2)c(-c2cncc(-c3n[nH]c(=O)o3)c2)cn1
InChiKey
KQWRYUZXDQTUSC-UHFFFAOYSA-N
Route Content Hash
8cb833e18e7ac1252095d468711b513e30cc25b4019883443cb3fc485d03432a
Route Signature
b4267ab19d8754aadfcae9b4f46ef7f3ec3991a28bd1fd68ddbd44e658e81f0e
Synthesis route with 6 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc00lk03nm19dd8u7x6ddv",
"signature": "b4267ab19d8754aadfcae9b4f46ef7f3ec3991a28bd1fd68ddbd44e658e81f0e",
"contentHash": "8cb833e18e7ac1252095d468711b513e30cc25b4019883443cb3fc485d03432a",
"length": 6,
"isConvergent": false
},
"target": {
"id": "cmisc0da402hka8ddzba84tth",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-00338",
"moleculeId": "p9wbx86utybf9nc1rjn4zeof",
"routeLength": 6,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "p9wbx86utybf9nc1rjn4zeof",
"inchikey": "KQWRYUZXDQTUSC-UHFFFAOYSA-N",
"smiles": "CCNC(=O)Nc1cc(C#Cc2ccccn2)c(-c2cncc(-c3n[nH]c(=O)o3)c2)cn1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 2
},
"rootNode": {
"id": "cmisc00lk03nn19ddre3t3fs7",
"routeId": "cmisc00lk03nm19dd8u7x6ddv",
"moleculeId": "p9wbx86utybf9nc1rjn4zeof",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090325902A1;0312;814066\",\"rsmi\":\"Br[c:9]1[cH:8][c:7]([NH:6][C:4]([NH:3][CH2:2][CH3:1])=[O:5])[n:32][cH:31][c:18]1-[c:19]1[cH:20][c:21](-[c:22]2[n:23][nH:24][c:25](=[O:26])[o:27]2)[cH:28][n:29][cH:30]1.[CH:10]#[C:11][c:12]1[n:13][cH:14][cH:15][cH:16][cH:17]1>CC#N.CCN(CC)CC.Cl[Pd](Cl)([PH](c1ccccc1)(c1ccccc1)c1ccccc1)[PH](c1ccccc1)(c1ccccc1)c1ccccc1.[Cu]I>[CH3:1][CH2:2][NH:3][C:4](=[O:5])[NH:6][c:7]1[cH:8][c:9]([C:10]#[C:11][c:12]2[n:13][cH:14][cH:15][cH:16][cH:17]2)[c:18](-[c:19]2[cH:20][c:21](-[c:22]3[n:23][nH:24][c:25](=[O:26])[o:27]3)[cH:28][n:29][cH:30]2)[cH:31][n:32]1\"}",
"molecule": {
"id": "p9wbx86utybf9nc1rjn4zeof",
"inchikey": "KQWRYUZXDQTUSC-UHFFFAOYSA-N",
"smiles": "CCNC(=O)Nc1cc(C#Cc2ccccn2)c(-c2cncc(-c3n[nH]c(=O)o3)c2)cn1"
},
"children": [
{
"id": "cmisc00ll03no19ddj4fixxlu",
"routeId": "cmisc00lk03nm19dd8u7x6ddv",
"moleculeId": "xna7z5hly5ed2arwhzrb1qgc",
"parentId": "cmisc00lk03nn19ddre3t3fs7",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "xna7z5hly5ed2arwhzrb1qgc",
"inchikey": "NHUBNHMFXQNNMV-UHFFFAOYSA-N",
"smiles": "C#Cc1ccccn1"
},
"children": []
},
{
"id": "cmisc00ll03np19ddp3dlpszj",
"routeId": "cmisc00lk03nm19dd8u7x6ddv",
"moleculeId": "p08wx3p5x7k208m9acge7ia0",
"parentId": "cmisc00lk03nn19ddre3t3fs7",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090325902A1;0325;814069\",\"rsmi\":\"CN(C)[CH:18]=[O:19].[CH3:1][CH2:2][NH:3][C:4](=[O:5])[NH:6][c:7]1[cH:8][c:9]([Br:10])[c:11](-[c:12]2[cH:13][c:14]([C:15]([NH:16][NH2:17])=[O:20])[cH:21][n:22][cH:23]2)[cH:24][n:25]1>CCN(C(C)C)C(C)C.O=C(n1ccnc1)n1ccnc1>[CH3:1][CH2:2][NH:3][C:4](=[O:5])[NH:6][c:7]1[cH:8][c:9]([Br:10])[c:11](-[c:12]2[cH:13][c:14](-[c:15]3[n:16][nH:17][c:18](=[O:19])[o:20]3)[cH:21][n:22][cH:23]2)[cH:24][n:25]1\"}",
"molecule": {
"id": "p08wx3p5x7k208m9acge7ia0",
"inchikey": "UZSPYCGGHXWAJQ-UHFFFAOYSA-N",
"smiles": "CCNC(=O)Nc1cc(Br)c(-c2cncc(-c3n[nH]c(=O)o3)c2)cn1"
},
"children": [
{
"id": "cmisc00ll03nq19dd2icqu8zg",
"routeId": "cmisc00lk03nm19dd8u7x6ddv",
"moleculeId": "wk9f0sq9agwpb25p1u4z2t85",
"parentId": "cmisc00ll03np19ddp3dlpszj",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090325902A1;0330;814070\",\"rsmi\":\"CCO[C:15]([c:14]1[cH:13][c:12](-[c:11]2[c:9]([Br:10])[cH:8][c:7]([NH:6][C:4]([NH:3][CH2:2][CH3:1])=[O:5])[n:23][cH:22]2)[cH:21][n:20][cH:19]1)=[O:16].[NH2:17][NH2:18]>CCO.CCOC(C)=O.O>[CH3:1][CH2:2][NH:3][C:4](=[O:5])[NH:6][c:7]1[cH:8][c:9]([Br:10])[c:11](-[c:12]2[cH:13][c:14]([C:15](=[O:16])[NH:17][NH2:18])[cH:19][n:20][cH:21]2)[cH:22][n:23]1\"}",
"molecule": {
"id": "wk9f0sq9agwpb25p1u4z2t85",
"inchikey": "PBMNNPUPDDYXEX-UHFFFAOYSA-N",
"smiles": "CCNC(=O)Nc1cc(Br)c(-c2cncc(C(=O)NN)c2)cn1"
},
"children": [
{
"id": "cmisc00ll03ns19ddszogay2q",
"routeId": "cmisc00lk03nm19dd8u7x6ddv",
"moleculeId": "i9g0ntc78iv2aw80wdxmyh9j",
"parentId": "cmisc00ll03nq19dd2icqu8zg",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090325902A1;0335;814071\",\"rsmi\":\"CC1(C)OB([c:12]2[cH:13][c:14]([C:15](=[O:16])[O:17][CH2:18][CH3:19])[cH:20][n:21][cH:22]2)OC1(C)C.I[c:11]1[c:9]([Br:10])[cH:8][c:7]([NH:6][C:4]([NH:3][CH2:2][CH3:1])=[O:5])[n:24][cH:23]1>CN(C)C=O.O.O=C(O)O.[K+].[K+]>[CH3:1][CH2:2][NH:3][C:4](=[O:5])[NH:6][c:7]1[cH:8][c:9]([Br:10])[c:11](-[c:12]2[cH:13][c:14]([C:15](=[O:16])[O:17][CH2:18][CH3:19])[cH:20][n:21][cH:22]2)[cH:23][n:24]1\"}",
"molecule": {
"id": "i9g0ntc78iv2aw80wdxmyh9j",
"inchikey": "QYCVPHJUWCJODF-UHFFFAOYSA-N",
"smiles": "CCNC(=O)Nc1cc(Br)c(-c2cncc(C(=O)OCC)c2)cn1"
},
"children": [
{
"id": "cmisc00lm03nu19ddtmwi2cj4",
"routeId": "cmisc00lk03nm19dd8u7x6ddv",
"moleculeId": "mdt5jjigbatrsi52ajf2k23n",
"parentId": "cmisc00ll03ns19ddszogay2q",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090325902A1;0340;814072\",\"rsmi\":\"[CH3:1][CH2:2][N:3]=[C:4]=[O:5].[NH2:6][c:7]1[n:8][cH:9][c:10]([I:11])[c:12]([Br:13])[cH:14]1>CCCCCC.ClC(Cl)Cl>[CH3:1][CH2:2][NH:3][C:4](=[O:5])[NH:6][c:7]1[n:8][cH:9][c:10]([I:11])[c:12]([Br:13])[cH:14]1\"}",
"molecule": {
"id": "mdt5jjigbatrsi52ajf2k23n",
"inchikey": "PZRUPQBXMCYNTG-UHFFFAOYSA-N",
"smiles": "CCNC(=O)Nc1cc(Br)c(I)cn1"
},
"children": [
{
"id": "cmisc00lm03nw19ddhcg41zh6",
"routeId": "cmisc00lk03nm19dd8u7x6ddv",
"moleculeId": "rvchbiw0d9wcw4kx9kytrijh",
"parentId": "cmisc00lm03nu19ddtmwi2cj4",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "rvchbiw0d9wcw4kx9kytrijh",
"inchikey": "WUDNUHPRLBTKOJ-UHFFFAOYSA-N",
"smiles": "CCN=C=O"
},
"children": []
},
{
"id": "cmisc00lm03nx19dd5l7o56hy",
"routeId": "cmisc00lk03nm19dd8u7x6ddv",
"moleculeId": "yqxxikoz7boy3xytxsjd55h7",
"parentId": "cmisc00lm03nu19ddtmwi2cj4",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090325902A1;0345;814073\",\"rsmi\":\"O=C1CCC(=O)N1[I:6].[NH2:1][c:2]1[n:3][cH:4][cH:5][c:7]([Br:8])[cH:9]1>CN(C)C=O.ClC(Cl)Cl>[NH2:1][c:2]1[n:3][cH:4][c:5]([I:6])[c:7]([Br:8])[cH:9]1\"}",
"molecule": {
"id": "yqxxikoz7boy3xytxsjd55h7",
"inchikey": "CKYRRNXPSWKRSC-UHFFFAOYSA-N",
"smiles": "Nc1cc(Br)c(I)cn1"
},
"children": [
{
"id": "cmisc00ln03ny19ddd4uuztl4",
"routeId": "cmisc00lk03nm19dd8u7x6ddv",
"moleculeId": "ojmb0hzcir4tns6s5yirpi4o",
"parentId": "cmisc00lm03nx19dd5l7o56hy",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ojmb0hzcir4tns6s5yirpi4o",
"inchikey": "BAQKUNMKVAPWGU-UHFFFAOYSA-N",
"smiles": "Nc1cc(Br)ccn1"
},
"children": []
},
{
"id": "cmisc00ln03nz19ddow6ak6p5",
"routeId": "cmisc00lk03nm19dd8u7x6ddv",
"moleculeId": "dndux6eniva25g9lmb531lmq",
"parentId": "cmisc00lm03nx19dd5l7o56hy",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "dndux6eniva25g9lmb531lmq",
"inchikey": "LQZMLBORDGWNPD-UHFFFAOYSA-N",
"smiles": "O=C1CCC(=O)N1I"
},
"children": []
}
]
}
]
},
{
"id": "cmisc00lm03nv19ddm6mvt6mk",
"routeId": "cmisc00lk03nm19dd8u7x6ddv",
"moleculeId": "jfh5d3yru9338wcisz5ids4w",
"parentId": "cmisc00ll03ns19ddszogay2q",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "jfh5d3yru9338wcisz5ids4w",
"inchikey": "ZKGQTSJZFBTEOB-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1cncc(B2OC(C)(C)C(C)(C)O2)c1"
},
"children": []
}
]
},
{
"id": "cmisc00ll03nt19ddzcekpgku",
"routeId": "cmisc00lk03nm19dd8u7x6ddv",
"moleculeId": "l80gvzmyjlvitqhtjl91wsm1",
"parentId": "cmisc00ll03nq19dd2icqu8zg",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "l80gvzmyjlvitqhtjl91wsm1",
"inchikey": "OAKJQQAXSVQMHS-UHFFFAOYSA-N",
"smiles": "NN"
},
"children": []
}
]
},
{
"id": "cmisc00ll03nr19ddlytfnt0z",
"routeId": "cmisc00lk03nm19dd8u7x6ddv",
"moleculeId": "hw2999rtnway9imoo75xramw",
"parentId": "cmisc00ll03np19ddp3dlpszj",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "hw2999rtnway9imoo75xramw",
"inchikey": "ZMXDDKWLCZADIW-UHFFFAOYSA-N",
"smiles": "CN(C)C=O"
},
"children": []
}
]
}
]
}
}