Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1ccc(Oc2ccc(Nc3ncnc4cc(-c5ccco5)[nH]c34)cc2C)cn1
InChiKey
AQKJRVPEFSUIDZ-UHFFFAOYSA-N
Route Content Hash
dc7ce2d693816ff0053885bf02d7d7083fcc4b86afc604dbd6d3c86664922cd9
Route Signature
faa6a48cd054824610380e5a89c4a8ac096cf8087812bc94b58110a114744a9f
Synthesis route with 3 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzzud00pc19ddzdumlcey",
"signature": "faa6a48cd054824610380e5a89c4a8ac096cf8087812bc94b58110a114744a9f",
"contentHash": "dc7ce2d693816ff0053885bf02d7d7083fcc4b86afc604dbd6d3c86664922cd9",
"length": 3,
"isConvergent": false
},
"target": {
"id": "cmisc0ct800fya8ddkoyj6l8o",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-06673",
"moleculeId": "tacdg9sbottt05zqk51oy7ei",
"routeLength": 3,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "tacdg9sbottt05zqk51oy7ei",
"inchikey": "AQKJRVPEFSUIDZ-UHFFFAOYSA-N",
"smiles": "Cc1ccc(Oc2ccc(Nc3ncnc4cc(-c5ccco5)[nH]c34)cc2C)cn1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 3
},
"rootNode": {
"id": "cmisbzzue00pd19dd6qw943lf",
"routeId": "cmisbzzud00pc19ddzdumlcey",
"moleculeId": "tacdg9sbottt05zqk51oy7ei",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090203717A1;0656;749759\",\"rsmi\":\"Cl[c:13]1[n:14][cH:15][n:16][c:17]2[c:18]1[nH:19][c:20](-[c:21]1[cH:22][cH:23][cH:24][o:25]1)[cH:26]2.[CH3:1][c:2]1[cH:3][cH:4][c:5]([O:6][c:7]2[c:8]([CH3:9])[cH:10][c:11]([NH2:12])[cH:27][cH:28]2)[cH:29][n:30]1>CN1CCCC1=O.O.O=C(O)O.[Na+]>[CH3:1][c:2]1[cH:3][cH:4][c:5]([O:6][c:7]2[c:8]([CH3:9])[cH:10][c:11]([NH:12][c:13]3[n:14][cH:15][n:16][c:17]4[c:18]3[nH:19][c:20](-[c:21]3[cH:22][cH:23][cH:24][o:25]3)[cH:26]4)[cH:27][cH:28]2)[cH:29][n:30]1\"}",
"molecule": {
"id": "tacdg9sbottt05zqk51oy7ei",
"inchikey": "AQKJRVPEFSUIDZ-UHFFFAOYSA-N",
"smiles": "Cc1ccc(Oc2ccc(Nc3ncnc4cc(-c5ccco5)[nH]c34)cc2C)cn1"
},
"children": [
{
"id": "cmisbzzue00pe19dd9foa76lg",
"routeId": "cmisbzzud00pc19ddzdumlcey",
"moleculeId": "kyqi3g6b1frokp4jbys31mm0",
"parentId": "cmisbzzue00pd19dd6qw943lf",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "kyqi3g6b1frokp4jbys31mm0",
"inchikey": "GBMQBBQKWXOOJZ-UHFFFAOYSA-N",
"smiles": "Cc1ccc(Oc2ccc(N)cc2C)cn1"
},
"children": []
},
{
"id": "cmisbzzue00pf19ddun9dq0h4",
"routeId": "cmisbzzud00pc19ddzdumlcey",
"moleculeId": "jzhzeyv5gnfr1ie9qquvrj8t",
"parentId": "cmisbzzue00pd19dd6qw943lf",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090203717A1;0654;749758\",\"rsmi\":\"O=P(Cl)(Cl)[Cl:1].O=[c:2]1[nH:3][cH:4][n:5][c:6]2[c:7]1[nH:8][c:9](-[c:10]1[cH:11][cH:12][cH:13][o:14]1)[cH:15]2>C1COCCO1>[Cl:1][c:2]1[n:3][cH:4][n:5][c:6]2[c:7]1[nH:8][c:9](-[c:10]1[cH:11][cH:12][cH:13][o:14]1)[cH:15]2\"}",
"molecule": {
"id": "jzhzeyv5gnfr1ie9qquvrj8t",
"inchikey": "REFMGPMDTWMXGV-UHFFFAOYSA-N",
"smiles": "Clc1ncnc2cc(-c3ccco3)[nH]c12"
},
"children": [
{
"id": "cmisbzzue00pg19ddv2nih2mt",
"routeId": "cmisbzzud00pc19ddzdumlcey",
"moleculeId": "q8nnro3bc3o13al7hln0cdqd",
"parentId": "cmisbzzue00pf19ddun9dq0h4",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "q8nnro3bc3o13al7hln0cdqd",
"inchikey": "XHXFXVLFKHQFAL-UHFFFAOYSA-N",
"smiles": "O=P(Cl)(Cl)Cl"
},
"children": []
},
{
"id": "cmisbzzue00ph19ddoayb8zk4",
"routeId": "cmisbzzud00pc19ddzdumlcey",
"moleculeId": "op4q0gn5q4pyzxuxkq137zog",
"parentId": "cmisbzzue00pf19ddun9dq0h4",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090203717A1;0652;749757\",\"rsmi\":\"CCO[C:2](=[O:1])[c:7]1[c:6]([NH2:5])[cH:15][c:9](-[c:10]2[cH:11][cH:12][cH:13][o:14]2)[nH:8]1.N[CH:4]=[NH:3]>CC(=O)O.CCO>[O:1]=[c:2]1[nH:3][cH:4][n:5][c:6]2[c:7]1[nH:8][c:9](-[c:10]1[cH:11][cH:12][cH:13][o:14]1)[cH:15]2\"}",
"molecule": {
"id": "op4q0gn5q4pyzxuxkq137zog",
"inchikey": "PBBCBWBNKGAKGA-UHFFFAOYSA-N",
"smiles": "Oc1ncnc2cc(-c3ccco3)[nH]c12"
},
"children": [
{
"id": "cmisbzzue00pi19dd20eztfy1",
"routeId": "cmisbzzud00pc19ddzdumlcey",
"moleculeId": "fv3lozu2ij3ngs8jkthhkval",
"parentId": "cmisbzzue00ph19ddoayb8zk4",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "fv3lozu2ij3ngs8jkthhkval",
"inchikey": "GIXHNQHBLPIRAL-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1[nH]c(-c2ccco2)cc1N"
},
"children": []
},
{
"id": "cmisbzzuf00pj19ddkjrdv44p",
"routeId": "cmisbzzud00pc19ddzdumlcey",
"moleculeId": "a3tgdsr7julnbzvjzr26mfzw",
"parentId": "cmisbzzue00ph19ddoayb8zk4",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "a3tgdsr7julnbzvjzr26mfzw",
"inchikey": "PNKUSGQVOMIXLU-UHFFFAOYSA-N",
"smiles": "N=CN"
},
"children": []
}
]
}
]
}
]
}
}