Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(=O)Nc1cc(Oc2ccc(NC(=O)Nc3ccccc3)cc2)ncn1
InChiKey
OOEMGFXLIPOANI-UHFFFAOYSA-N
Route Signature
d5377271986a2c2689bc37c33b01927f64a7da4071e1e8342f007728eae0665f
Synthesis route with 5 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc00gx034q19dd9sqrlgmw",
"signature": "d5377271986a2c2689bc37c33b01927f64a7da4071e1e8342f007728eae0665f",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisc0d6x021ka8ddmj0ze8yn",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-01593",
"moleculeId": "p9lkzij3l2ulbni5zi5rg5xx",
"routeLength": 5,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "p9lkzij3l2ulbni5zi5rg5xx",
"inchikey": "OOEMGFXLIPOANI-UHFFFAOYSA-N",
"smiles": "CC(=O)Nc1cc(Oc2ccc(NC(=O)Nc3ccccc3)cc2)ncn1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc00gy034r19dd2rwe06ve",
"routeId": "cmisc00gx034q19dd9sqrlgmw",
"moleculeId": "p9lkzij3l2ulbni5zi5rg5xx",
"parentId": null,
"reactionStepId": "a5n3zmfergf5iy7l7qlx6ib6",
"isLeaf": false,
"molecule": {
"id": "p9lkzij3l2ulbni5zi5rg5xx",
"inchikey": "OOEMGFXLIPOANI-UHFFFAOYSA-N",
"smiles": "CC(=O)Nc1cc(Oc2ccc(NC(=O)Nc3ccccc3)cc2)ncn1"
},
"reactionStep": {
"id": "a5n3zmfergf5iy7l7qlx6ib6",
"reactionHash": "601a213d72421d8750b60db9a165e101e0af47da7e5e295bbd6206318d38519a",
"template": null,
"metadata": "{\"ID\":\"US20100197911A1;2327;923781\",\"rsmi\":\"CC(=O)O[C:2]([CH3:1])=[O:3].[NH2:4][c:5]1[n:6][cH:7][n:8][c:9]([O:10][c:11]2[cH:12][cH:13][c:14]([NH:15][C:16](=[O:17])[NH:18][c:19]3[cH:20][cH:21][cH:22][cH:23][cH:24]3)[cH:25][cH:26]2)[cH:27]1>O.c1ccncc1>[CH3:1][C:2](=[O:3])[NH:4][c:5]1[n:6][cH:7][n:8][c:9]([O:10][c:11]2[cH:12][cH:13][c:14]([NH:15][C:16](=[O:17])[NH:18][c:19]3[cH:20][cH:21][cH:22][cH:23][cH:24]3)[cH:25][cH:26]2)[cH:27]1\"}"
},
"children": [
{
"id": "cmisc00gy034s19ddfhx4kb3g",
"routeId": "cmisc00gx034q19dd9sqrlgmw",
"moleculeId": "m90p2lk96ygqofdrus740mq1",
"parentId": "cmisc00gy034r19dd2rwe06ve",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "m90p2lk96ygqofdrus740mq1",
"inchikey": "WFDIJRYMOXRFFG-UHFFFAOYSA-N",
"smiles": "CC(=O)OC(C)=O"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc00gy034t19ddffmd23zf",
"routeId": "cmisc00gx034q19dd9sqrlgmw",
"moleculeId": "r28o2lwyi7e2timy058z3dro",
"parentId": "cmisc00gy034r19dd2rwe06ve",
"reactionStepId": "wya31bvc2gnwckebc2i6z0mb",
"isLeaf": false,
"molecule": {
"id": "r28o2lwyi7e2timy058z3dro",
"inchikey": "GEIMDAARFDIILI-UHFFFAOYSA-N",
"smiles": "Nc1cc(Oc2ccc(NC(=O)Nc3ccccc3)cc2)ncn1"
},
"reactionStep": {
"id": "wya31bvc2gnwckebc2i6z0mb",
"reactionHash": "73c37eaa17a9d3ceb18edbeef1993454a628b05c9e46353c18c002a2c713e94c",
"template": null,
"metadata": "{\"ID\":\"US20100197911A1;2318;923777\",\"rsmi\":\"[C:11](=[O:12])=[N:13][c:14]1[cH:15][cH:16][cH:17][cH:18][cH:19]1.[NH2:1][c:2]1[cH:3][c:4]([O:5][c:6]2[cH:7][cH:8][c:9]([NH2:10])[cH:20][cH:21]2)[n:22][cH:23][n:24]1>CCCCCC.CCOC(C)=O.CN(C)C=O.O>[NH2:1][c:2]1[cH:3][c:4]([O:5][c:6]2[cH:7][cH:8][c:9]([NH:10][C:11](=[O:12])[NH:13][c:14]3[cH:15][cH:16][cH:17][cH:18][cH:19]3)[cH:20][cH:21]2)[n:22][cH:23][n:24]1\"}"
},
"children": [
{
"id": "cmisc00gy034u19ddcscv8mv2",
"routeId": "cmisc00gx034q19dd9sqrlgmw",
"moleculeId": "ud8ha09fz8kjax60154vt2b3",
"parentId": "cmisc00gy034t19ddffmd23zf",
"reactionStepId": "fsnz1zg1srd2ieq2c91b1g3w",
"isLeaf": false,
"molecule": {
"id": "ud8ha09fz8kjax60154vt2b3",
"inchikey": "KVLGPVUVQGKLDH-UHFFFAOYSA-N",
"smiles": "Nc1ccc(Oc2cc(N)ncn2)cc1"
},
"reactionStep": {
"id": "fsnz1zg1srd2ieq2c91b1g3w",
"reactionHash": "9910d264002fc3452082fa380af4ac69c6024dd3919b9313d347e795bfd64c8c",
"template": null,
"metadata": "{\"ID\":\"US20100197911A1;2325;923780\",\"rsmi\":\"O=[N+:1]([O-])[c:2]1[cH:3][cH:4][c:5]([O:6][c:7]2[cH:8][c:9]([NH2:10])[n:11][cH:12][n:13]2)[cH:14][cH:15]1>CCO.O.Cl.[Fe].N>[NH2:1][c:2]1[cH:3][cH:4][c:5]([O:6][c:7]2[cH:8][c:9]([NH2:10])[n:11][cH:12][n:13]2)[cH:14][cH:15]1\"}"
},
"children": [
{
"id": "cmisc00gz034w19dd8gf8i6ym",
"routeId": "cmisc00gx034q19dd9sqrlgmw",
"moleculeId": "upln1moe1mzcq7q4q8zy8sny",
"parentId": "cmisc00gy034u19ddcscv8mv2",
"reactionStepId": "o500wqmsuoayxi3d2hv5c729",
"isLeaf": false,
"molecule": {
"id": "upln1moe1mzcq7q4q8zy8sny",
"inchikey": "ASLMCNIFOSOQPE-UHFFFAOYSA-N",
"smiles": "Nc1cc(Oc2ccc([N+](=O)[O-])cc2)ncn1"
},
"reactionStep": {
"id": "o500wqmsuoayxi3d2hv5c729",
"reactionHash": "253ea08d07ee6a99a65e371a2f274fcd9e150843483feea10c4cf7a54ca00e4d",
"template": null,
"metadata": "{\"ID\":\"US20100197911A1;2323;923779\",\"rsmi\":\"Cl[c:2]1[n:3][cH:4][n:5][c:6]([O:7][c:8]2[cH:9][cH:10][c:11]([N+:12](=[O:13])[O-:14])[cH:15][cH:16]2)[cH:17]1.[NH3:1]>CCCCCC.CCO.CCOC(C)=O.O>[NH2:1][c:2]1[n:3][cH:4][n:5][c:6]([O:7][c:8]2[cH:9][cH:10][c:11]([N+:12](=[O:13])[O-:14])[cH:15][cH:16]2)[cH:17]1\"}"
},
"children": [
{
"id": "cmisc00gz034x19dd5rwz6u8z",
"routeId": "cmisc00gx034q19dd9sqrlgmw",
"moleculeId": "f8e2zb4tye7yqtxjpdjfu06c",
"parentId": "cmisc00gz034w19dd8gf8i6ym",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "f8e2zb4tye7yqtxjpdjfu06c",
"inchikey": "QGZKDVFQNNGYKY-UHFFFAOYSA-N",
"smiles": "N"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc00gz034y19ddm2sblpk4",
"routeId": "cmisc00gx034q19dd9sqrlgmw",
"moleculeId": "f6uepfhb47xiwka5yc2rglf9",
"parentId": "cmisc00gz034w19dd8gf8i6ym",
"reactionStepId": "e63tkv0tc0qud0wvdwisklcs",
"isLeaf": false,
"molecule": {
"id": "f6uepfhb47xiwka5yc2rglf9",
"inchikey": "TZXIWIUCQFFQDT-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1ccc(Oc2cc(Cl)ncn2)cc1"
},
"reactionStep": {
"id": "e63tkv0tc0qud0wvdwisklcs",
"reactionHash": "7b7f29941925868b29735b3e79f1574d37baa23aff21e9a9837255c56296afde",
"template": null,
"metadata": "{\"ID\":\"US20080312192A1;0230;643974\",\"rsmi\":\"Cl[c:9]1[cH:10][c:11]([Cl:12])[n:13][cH:14][n:15]1.[O:1]=[N+:2]([O-:3])[c:4]1[cH:5][cH:6][c:7]([OH:8])[cH:16][cH:17]1>CC(C)=O.O.[Na+].O>[O:1]=[N+:2]([O-:3])[c:4]1[cH:5][cH:6][c:7]([O:8][c:9]2[cH:10][c:11]([Cl:12])[n:13][cH:14][n:15]2)[cH:16][cH:17]1\"}"
},
"children": [
{
"id": "cmisc00gz034z19ddewv7uztz",
"routeId": "cmisc00gx034q19dd9sqrlgmw",
"moleculeId": "to5sx768pp3sczzx8u41jlxn",
"parentId": "cmisc00gz034y19ddm2sblpk4",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "to5sx768pp3sczzx8u41jlxn",
"inchikey": "XJPZKYIHCLDXST-UHFFFAOYSA-N",
"smiles": "Clc1cc(Cl)ncn1"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc00gz035019ddt88igg1u",
"routeId": "cmisc00gx034q19dd9sqrlgmw",
"moleculeId": "j1vri3t93bmuh93yl9cxfx8i",
"parentId": "cmisc00gz034y19ddm2sblpk4",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "j1vri3t93bmuh93yl9cxfx8i",
"inchikey": "BTJIUGUIPKRLHP-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1ccc(O)cc1"
},
"reactionStep": null,
"children": []
}
]
}
]
}
]
},
{
"id": "cmisc00gy034v19ddnyic2wdl",
"routeId": "cmisc00gx034q19dd9sqrlgmw",
"moleculeId": "w4c80b5tpkzt0qhbkgxj6r6b",
"parentId": "cmisc00gy034t19ddffmd23zf",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "w4c80b5tpkzt0qhbkgxj6r6b",
"inchikey": "DGTNSSLYPYDJGL-UHFFFAOYSA-N",
"smiles": "O=C=Nc1ccccc1"
},
"reactionStep": null,
"children": []
}
]
}
]
}
}