Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CNC(=O)c1nn(-c2ccccc2)c(NC(=O)NCc2cc(COC)ccc2OC(F)(F)F)c1C
InChiKey
YODHGCBFSROMOH-UHFFFAOYSA-N
Route Content Hash
3ec3c2e17a8201fd2ccbbf21024246447bd6d1a0092af8cb3157849c523962fd
Route Signature
030ad59bfc9251b6986ce7a5ece1d51014c2be134f86ab00e3934fd6134cda08
Synthesis route with 5 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc08cq033i5iddaxcln4so",
"signature": "030ad59bfc9251b6986ce7a5ece1d51014c2be134f86ab00e3934fd6134cda08",
"contentHash": "3ec3c2e17a8201fd2ccbbf21024246447bd6d1a0092af8cb3157849c523962fd",
"length": 5,
"isConvergent": true
},
"target": {
"id": "cmisc08cq033h5iddd4ninc4g",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-00221",
"moleculeId": "phb9jgljv5cqvouqnivslt2r",
"routeLength": 5,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "phb9jgljv5cqvouqnivslt2r",
"inchikey": "YODHGCBFSROMOH-UHFFFAOYSA-N",
"smiles": "CNC(=O)c1nn(-c2ccccc2)c(NC(=O)NCc2cc(COC)ccc2OC(F)(F)F)c1C"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc08cs033j5iddeknvfc4r",
"routeId": "cmisc08cq033i5iddaxcln4so",
"moleculeId": "phb9jgljv5cqvouqnivslt2r",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160272592A1;0972;1935895\",\"rsmi\":\"NCc1cc(C[O:17][CH3:16])ccc1C1CC1.[CH3:1][NH:2][C:3](=[O:4])[c:5]1[n:6][n:7](-[c:8]2[cH:9][cH:10][cH:11][cH:12][cH:13]2)[c:14]([NH2:15])[c:34]1[CH3:35].[NH2:18][CH2:19][c:20]1[c:21]([O:22][C:23]([F:24])([F:25])[F:26])[cH:27][cH:28][c:29]([CH2:30][O:31][CH3:32])[cH:33]1>>[CH3:1][NH:2][C:3](=[O:4])[c:5]1[n:6][n:7](-[c:8]2[cH:9][cH:10][cH:11][cH:12][cH:13]2)[c:14]([NH:15][C:16](=[O:17])[NH:18][CH2:19][c:20]2[c:21]([O:22][C:23]([F:24])([F:25])[F:26])[cH:27][cH:28][c:29]([CH2:30][O:31][CH3:32])[cH:33]2)[c:34]1[CH3:35]\"}",
"molecule": {
"id": "phb9jgljv5cqvouqnivslt2r",
"inchikey": "YODHGCBFSROMOH-UHFFFAOYSA-N",
"smiles": "CNC(=O)c1nn(-c2ccccc2)c(NC(=O)NCc2cc(COC)ccc2OC(F)(F)F)c1C"
},
"children": [
{
"id": "cmisc08cs033k5idd1oxzzf69",
"routeId": "cmisc08cq033i5iddaxcln4so",
"moleculeId": "jk7780ngsa46qxtd8dkpr0p7",
"parentId": "cmisc08cs033j5iddeknvfc4r",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160272592A1;0789;1935798\",\"rsmi\":\"O[C:3](=[O:4])[c:5]1[n:6][n:7](-[c:8]2[cH:9][cH:10][cH:11][cH:12][cH:13]2)[c:14]([NH2:15])[c:16]1[CH3:17].[CH3:1][NH2:2]>CC#N.CCN(C(C)C)C(C)C.CN(C)C(On1nnc2cccnc21)=[N+](C)C.CN(C)C=O.Cl.F[PH](F)(F)(F)(F)F>[CH3:1][NH:2][C:3](=[O:4])[c:5]1[n:6][n:7](-[c:8]2[cH:9][cH:10][cH:11][cH:12][cH:13]2)[c:14]([NH2:15])[c:16]1[CH3:17]\"}",
"molecule": {
"id": "jk7780ngsa46qxtd8dkpr0p7",
"inchikey": "MZYATDQJCOWPLU-UHFFFAOYSA-N",
"smiles": "CNC(=O)c1nn(-c2ccccc2)c(N)c1C"
},
"children": [
{
"id": "cmisc08cs033n5idddw0p2dzc",
"routeId": "cmisc08cq033i5iddaxcln4so",
"moleculeId": "iw8ufzc5gejsbk91qcweo557",
"parentId": "cmisc08cs033k5idd1oxzzf69",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "iw8ufzc5gejsbk91qcweo557",
"inchikey": "BAVYZALUXZFZLV-UHFFFAOYSA-N",
"smiles": "CN"
},
"children": []
},
{
"id": "cmisc08cs033o5iddrxhnz59w",
"routeId": "cmisc08cq033i5iddaxcln4so",
"moleculeId": "efs92u8505frw89wqjcochc7",
"parentId": "cmisc08cs033k5idd1oxzzf69",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160272592A1;0788;1935797\",\"rsmi\":\"CC[O:16][C:14]([c:13]1[c:2]([CH3:1])[c:3]([NH2:4])[n:5](-[c:6]2[cH:7][cH:8][cH:9][cH:10][cH:11]2)[n:12]1)=[O:15]>C1CCOC1.CO.[Li+].O>[CH3:1][c:2]1[c:3]([NH2:4])[n:5](-[c:6]2[cH:7][cH:8][cH:9][cH:10][cH:11]2)[n:12][c:13]1[C:14](=[O:15])[OH:16]\"}",
"molecule": {
"id": "efs92u8505frw89wqjcochc7",
"inchikey": "MMDSDLIMYXFOHZ-UHFFFAOYSA-N",
"smiles": "Cc1c(C(=O)O)nn(-c2ccccc2)c1N"
},
"children": [
{
"id": "cmisc08cs033q5iddjja2l3xw",
"routeId": "cmisc08cq033i5iddaxcln4so",
"moleculeId": "f3v22uakk6k8mujprdvaaiy6",
"parentId": "cmisc08cs033o5iddrxhnz59w",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "f3v22uakk6k8mujprdvaaiy6",
"inchikey": "RZWXEKKSMFXYJR-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1nn(-c2ccccc2)c(N)c1C"
},
"children": []
}
]
}
]
},
{
"id": "cmisc08cs033l5iddb1tuzunl",
"routeId": "cmisc08cq033i5iddaxcln4so",
"moleculeId": "g2resnfu3fxiyzcn5vpbdrfm",
"parentId": "cmisc08cs033j5iddeknvfc4r",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160272592A1;0627;1935712\",\"rsmi\":\"[CH3:1][O:2][CH2:3][c:4]1[cH:5][c:6]([C:7]#[N:8])[c:9]([CH:10]2[CH2:11][CH2:12]2)[cH:13][cH:14]1>C1CCOC1.[Al+3].[HH].[HH].[HH].[HH].[Li+]>[CH3:1][O:2][CH2:3][c:4]1[cH:5][c:6]([CH2:7][NH2:8])[c:9]([CH:10]2[CH2:11][CH2:12]2)[cH:13][cH:14]1\"}",
"molecule": {
"id": "g2resnfu3fxiyzcn5vpbdrfm",
"inchikey": "YZLOXIFTFMBAMH-UHFFFAOYSA-N",
"smiles": "COCc1ccc(C2CC2)c(CN)c1"
},
"children": [
{
"id": "cmisc08cs033p5iddqxdkr1dc",
"routeId": "cmisc08cq033i5iddaxcln4so",
"moleculeId": "t9loyhxsbpuvgisl3zokf5ku",
"parentId": "cmisc08cs033l5iddb1tuzunl",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160272592A1;0626;1935711\",\"rsmi\":\"I[CH3:1].[OH:2][CH2:3][c:4]1[cH:5][c:6]([C:7]#[N:8])[c:9]([CH:10]2[CH2:11][CH2:12]2)[cH:13][cH:14]1>CN(C)C=O.[HH].[Na+]>[CH3:1][O:2][CH2:3][c:4]1[cH:5][c:6]([C:7]#[N:8])[c:9]([CH:10]2[CH2:11][CH2:12]2)[cH:13][cH:14]1\"}",
"molecule": {
"id": "t9loyhxsbpuvgisl3zokf5ku",
"inchikey": "COBPJJMVVLDOSW-UHFFFAOYSA-N",
"smiles": "COCc1ccc(C2CC2)c(C#N)c1"
},
"children": [
{
"id": "cmisc08ct033r5idd0vvml3wb",
"routeId": "cmisc08cq033i5iddaxcln4so",
"moleculeId": "qfctl7qc4jcrfmkz2e4estin",
"parentId": "cmisc08cs033p5iddqxdkr1dc",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "qfctl7qc4jcrfmkz2e4estin",
"inchikey": "INQOMBQAUSQDDS-UHFFFAOYSA-N",
"smiles": "CI"
},
"children": []
},
{
"id": "cmisc08ct033s5iddjpwjri84",
"routeId": "cmisc08cq033i5iddaxcln4so",
"moleculeId": "o4bqy9ioavj8vmyy6h6bik0f",
"parentId": "cmisc08cs033p5iddqxdkr1dc",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160272592A1;0625;1935710\",\"rsmi\":\"[N:1]#[C:2][c:3]1[c:4]([CH:5]2[CH2:6][CH2:7]2)[cH:8][cH:9][c:10]([CH:11]=[O:12])[cH:13]1>CO.B.[Na+]>[N:1]#[C:2][c:3]1[c:4]([CH:5]2[CH2:6][CH2:7]2)[cH:8][cH:9][c:10]([CH2:11][OH:12])[cH:13]1\"}",
"molecule": {
"id": "o4bqy9ioavj8vmyy6h6bik0f",
"inchikey": "MAYCIHVISBAPRP-UHFFFAOYSA-N",
"smiles": "N#Cc1cc(CO)ccc1C1CC1"
},
"children": [
{
"id": "cmisc08ct033t5iddjlfajmhb",
"routeId": "cmisc08cq033i5iddaxcln4so",
"moleculeId": "wsdfo0fwxhpr32dprahpvtho",
"parentId": "cmisc08ct033s5iddjpwjri84",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160272592A1;0624;1935709\",\"rsmi\":\"Br[c:4]1[c:3]([C:2]#[N:1])[cH:13][c:10]([CH:11]=[O:12])[cH:9][cH:8]1.F[B-](F)(F)[CH:5]1[CH2:6][CH2:7]1>CC(=O)O.CC(=O)O.CC(C)Oc1cccc(OC(C)C)c1-c1ccccc1P(C1CCCCC1)C1CCCCC1.Cc1ccccc1.O.O=P(O)(O)O.[K+].[K+].[K+].[K+].[Pd+2]>[N:1]#[C:2][c:3]1[c:4]([CH:5]2[CH2:6][CH2:7]2)[cH:8][cH:9][c:10]([CH:11]=[O:12])[cH:13]1\"}",
"molecule": {
"id": "wsdfo0fwxhpr32dprahpvtho",
"inchikey": "RFKOFJVFXJGRNO-UHFFFAOYSA-N",
"smiles": "N#Cc1cc(C=O)ccc1C1CC1"
},
"children": [
{
"id": "cmisc08ct033u5iddayhyt2tq",
"routeId": "cmisc08cq033i5iddaxcln4so",
"moleculeId": "ubz82i4y61am8r911pwdh5ps",
"parentId": "cmisc08ct033t5iddjlfajmhb",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ubz82i4y61am8r911pwdh5ps",
"inchikey": "LNRKQGKIYKWOEH-UHFFFAOYSA-N",
"smiles": "F[B-](F)(F)C1CC1"
},
"children": []
},
{
"id": "cmisc08ct033v5idd63dykdcn",
"routeId": "cmisc08cq033i5iddaxcln4so",
"moleculeId": "qomdpo4xypio31kqibkzgafj",
"parentId": "cmisc08ct033t5iddjlfajmhb",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "qomdpo4xypio31kqibkzgafj",
"inchikey": "ISDAIUVVUFKSKP-UHFFFAOYSA-N",
"smiles": "N#Cc1cc(C=O)ccc1Br"
},
"children": []
}
]
}
]
}
]
}
]
},
{
"id": "cmisc08cs033m5iddptqbyb2g",
"routeId": "cmisc08cq033i5iddaxcln4so",
"moleculeId": "yrx0b6z7p1i8o64wfquxtj2n",
"parentId": "cmisc08cs033j5iddeknvfc4r",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "yrx0b6z7p1i8o64wfquxtj2n",
"inchikey": "BRSVJAIXGUXRBM-UHFFFAOYSA-N",
"smiles": "COCc1ccc(OC(F)(F)F)c(CN)c1"
},
"children": []
}
]
}
}