Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC1(NC(=O)OC(C)(C)C)CCCN(c2c(N)cnc3c2CCC3)C1
InChiKey
DMUGDRKLZRAHGQ-UHFFFAOYSA-N
Route Content Hash
4487df4eac655a9d8c972f6e3174b4b64e14b7e38dad0847407f056e0a982092
Route Signature
f3acb0abbc6f878fbd58ad1bfe5aeaf71d2a57e1b8619311ed2c7da8f83c6639
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": "cmisc00pc043e19ddmh9abwvo",
"signature": "f3acb0abbc6f878fbd58ad1bfe5aeaf71d2a57e1b8619311ed2c7da8f83c6639",
"contentHash": "4487df4eac655a9d8c972f6e3174b4b64e14b7e38dad0847407f056e0a982092",
"length": 6,
"isConvergent": false
},
"target": {
"id": "cmisc0dcm02u2a8dd4nwe7ngl",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-00164",
"moleculeId": "cvymhxrh6u708u14bsflh9yu",
"routeLength": 6,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "cvymhxrh6u708u14bsflh9yu",
"inchikey": "DMUGDRKLZRAHGQ-UHFFFAOYSA-N",
"smiles": "CC1(NC(=O)OC(C)(C)C)CCCN(c2c(N)cnc3c2CCC3)C1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc00pd043f19ddj35d9vky",
"routeId": "cmisc00pc043e19ddmh9abwvo",
"moleculeId": "cvymhxrh6u708u14bsflh9yu",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US09200004B2;1035;1702144\",\"rsmi\":\"O=[N+:24]([O-])[c:23]1[c:15]([N:14]2[CH2:13][CH2:12][CH2:11][C:2]([CH3:1])([NH:3][C:4](=[O:5])[O:6][C:7]([CH3:8])([CH3:9])[CH3:10])[CH2:25]2)[c:16]2[c:20]([n:21][cH:22]1)[CH2:19][CH2:18][CH2:17]2>CC(=O)O.CCOC(C)=O.[Fe]>[CH3:1][C:2]1([NH:3][C:4](=[O:5])[O:6][C:7]([CH3:8])([CH3:9])[CH3:10])[CH2:11][CH2:12][CH2:13][N:14]([c:15]2[c:16]3[c:20]([n:21][cH:22][c:23]2[NH2:24])[CH2:19][CH2:18][CH2:17]3)[CH2:25]1\"}",
"molecule": {
"id": "cvymhxrh6u708u14bsflh9yu",
"inchikey": "DMUGDRKLZRAHGQ-UHFFFAOYSA-N",
"smiles": "CC1(NC(=O)OC(C)(C)C)CCCN(c2c(N)cnc3c2CCC3)C1"
},
"children": [
{
"id": "cmisc00pd043g19dddcma7e8m",
"routeId": "cmisc00pc043e19ddmh9abwvo",
"moleculeId": "ysqykvmsb7tsty0s0vqzdfrz",
"parentId": "cmisc00pd043f19ddj35d9vky",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US09200004B2;1033;1702143\",\"rsmi\":\"Cl[c:15]1[c:16]2[c:20]([n:21][cH:22][c:23]1[N+:24](=[O:25])[O-:26])[CH2:19][CH2:18][CH2:17]2.[CH3:1][C:2]1([NH:3][C:4](=[O:5])[O:6][C:7]([CH3:8])([CH3:9])[CH3:10])[CH2:11][CH2:12][CH2:13][NH:14][CH2:27]1>CC(C)O.CCN(CC)CC>[CH3:1][C:2]1([NH:3][C:4](=[O:5])[O:6][C:7]([CH3:8])([CH3:9])[CH3:10])[CH2:11][CH2:12][CH2:13][N:14]([c:15]2[c:16]3[c:20]([n:21][cH:22][c:23]2[N+:24](=[O:25])[O-:26])[CH2:19][CH2:18][CH2:17]3)[CH2:27]1\"}",
"molecule": {
"id": "ysqykvmsb7tsty0s0vqzdfrz",
"inchikey": "NMICTUQZCIOHGF-UHFFFAOYSA-N",
"smiles": "CC1(NC(=O)OC(C)(C)C)CCCN(c2c([N+](=O)[O-])cnc3c2CCC3)C1"
},
"children": [
{
"id": "cmisc00pd043h19ddtwns1y0v",
"routeId": "cmisc00pc043e19ddmh9abwvo",
"moleculeId": "bq63j1umrr60legix02zez5g",
"parentId": "cmisc00pd043g19dddcma7e8m",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "bq63j1umrr60legix02zez5g",
"inchikey": "IKLFTJQKKCELGD-UHFFFAOYSA-N",
"smiles": "CC1(N=C(O)OC(C)(C)C)CCCNC1"
},
"children": []
},
{
"id": "cmisc00pd043i19ddyyibqa8o",
"routeId": "cmisc00pc043e19ddmh9abwvo",
"moleculeId": "h2ne0i1fszixlkpltie82mpf",
"parentId": "cmisc00pd043g19dddcma7e8m",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US09200004B2;0693;1702038\",\"rsmi\":\"O=P(Cl)(Cl)[Cl:13].O[c:12]1[c:4]([N+:2](=[O:1])[O-:3])[cH:5][n:6][c:7]2[c:11]1[CH2:10][CH2:9][CH2:8]2>>[O:1]=[N+:2]([O-:3])[c:4]1[cH:5][n:6][c:7]2[c:11]([c:12]1[Cl:13])[CH2:10][CH2:9][CH2:8]2\"}",
"molecule": {
"id": "h2ne0i1fszixlkpltie82mpf",
"inchikey": "HBDOSWBGMPHGBZ-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1cnc2c(c1Cl)CCC2"
},
"children": [
{
"id": "cmisc00pe043j19dduzjludqm",
"routeId": "cmisc00pc043e19ddmh9abwvo",
"moleculeId": "q8nnro3bc3o13al7hln0cdqd",
"parentId": "cmisc00pd043i19ddyyibqa8o",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "q8nnro3bc3o13al7hln0cdqd",
"inchikey": "XHXFXVLFKHQFAL-UHFFFAOYSA-N",
"smiles": "O=P(Cl)(Cl)Cl"
},
"children": []
},
{
"id": "cmisc00pe043k19ddy0yu366y",
"routeId": "cmisc00pc043e19ddmh9abwvo",
"moleculeId": "mwdp28ypatfbhukq5zwddhkn",
"parentId": "cmisc00pd043i19ddyyibqa8o",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US09200004B2;0691;1702037\",\"rsmi\":\"C[O:13][c:12]1[c:4]([N+:2](=[O:1])[O-:3])[cH:5][n:6][c:7]2[c:11]1[CH2:10][CH2:9][CH2:8]2>Br.CC(=O)O>[O:1]=[N+:2]([O-:3])[c:4]1[cH:5][n:6][c:7]2[c:11]([c:12]1[OH:13])[CH2:10][CH2:9][CH2:8]2\"}",
"molecule": {
"id": "mwdp28ypatfbhukq5zwddhkn",
"inchikey": "BUHVJKIYTUTIMG-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1cnc2c(c1O)CCC2"
},
"children": [
{
"id": "cmisc00pe043l19ddc71s4xar",
"routeId": "cmisc00pc043e19ddmh9abwvo",
"moleculeId": "qvtwjisyqqnl4pytyyxxjljp",
"parentId": "cmisc00pe043k19ddy0yu366y",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US09200004B2;0689;1702036\",\"rsmi\":\"O=[N+:12]([OH:13])[O-:14].[CH3:1][O:2][c:3]1[c:4]2[c:8]([n:9][cH:10][cH:11]1)[CH2:7][CH2:6][CH2:5]2>O=S(=O)(O)O.[K+].[Na+].O>[CH3:1][O:2][c:3]1[c:4]2[c:8]([n:9][cH:10][c:11]1[N+:12](=[O:13])[O-:14])[CH2:7][CH2:6][CH2:5]2\"}",
"molecule": {
"id": "qvtwjisyqqnl4pytyyxxjljp",
"inchikey": "UQWXOOVNSDNNHT-UHFFFAOYSA-N",
"smiles": "COc1c([N+](=O)[O-])cnc2c1CCC2"
},
"children": [
{
"id": "cmisc00pe043m19ddjtzufx7k",
"routeId": "cmisc00pc043e19ddmh9abwvo",
"moleculeId": "f5owfsj88xkw1h090ast6kmo",
"parentId": "cmisc00pe043l19ddc71s4xar",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US09200004B2;0687;1702035\",\"rsmi\":\"Cl[c:3]1[c:4]2[c:8]([n:9][cH:10][cH:11]1)[CH2:7][CH2:6][CH2:5]2.[CH3:1][OH:2]>CCOC(C)=O.CO.Cl.[Na+]>[CH3:1][O:2][c:3]1[c:4]2[c:8]([n:9][cH:10][cH:11]1)[CH2:7][CH2:6][CH2:5]2\"}",
"molecule": {
"id": "f5owfsj88xkw1h090ast6kmo",
"inchikey": "VTFDRLJZDKJRPA-UHFFFAOYSA-N",
"smiles": "COc1ccnc2c1CCC2"
},
"children": [
{
"id": "cmisc00pe043o19ddpdqyjgw6",
"routeId": "cmisc00pc043e19ddmh9abwvo",
"moleculeId": "y790ioi31weqeg9ahm6kojx2",
"parentId": "cmisc00pe043m19ddjtzufx7k",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "y790ioi31weqeg9ahm6kojx2",
"inchikey": "OKKJLVBELUTLKV-UHFFFAOYSA-N",
"smiles": "CO"
},
"children": []
},
{
"id": "cmisc00pe043p19ddfudfz97l",
"routeId": "cmisc00pc043e19ddmh9abwvo",
"moleculeId": "lcmozw0gklmode2d0z5vr8m1",
"parentId": "cmisc00pe043m19ddjtzufx7k",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "lcmozw0gklmode2d0z5vr8m1",
"inchikey": "IGDLNAWHTASKKG-UHFFFAOYSA-N",
"smiles": "Clc1ccnc2c1CCC2"
},
"children": []
}
]
},
{
"id": "cmisc00pe043n19ddfmm0cqmn",
"routeId": "cmisc00pc043e19ddmh9abwvo",
"moleculeId": "bcsdom55ez96hdb4wx880j7s",
"parentId": "cmisc00pe043l19ddc71s4xar",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "bcsdom55ez96hdb4wx880j7s",
"inchikey": "GRYLNZFGIOXLOG-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])O"
},
"children": []
}
]
}
]
}
]
}
]
}
]
}
}