Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
NC(=O)c1c(-c2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3F)cc2)nsc1NC(=O)NCCCN1CCOCC1
InChiKey
FWBUUGDBUKHCQX-UHFFFAOYSA-N
Route Content Hash
0ccd6795b08994169ea50395bd500613fc898e58d699f60be4ac9c3b795fcb71
Route Signature
53e6a1d5c977c158c5c7961c985f88fe1abf2c00726fddd7e96cd8ad76e8eb74
Synthesis route with 5 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0amc02pe7qddby7foxyw",
"signature": "53e6a1d5c977c158c5c7961c985f88fe1abf2c00726fddd7e96cd8ad76e8eb74",
"contentHash": "0ccd6795b08994169ea50395bd500613fc898e58d699f60be4ac9c3b795fcb71",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisc0amc02pd7qddpo4iis3q",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-01164",
"moleculeId": "zorda50i0zjgnctml3zk7grv",
"routeLength": 5,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "zorda50i0zjgnctml3zk7grv",
"inchikey": "FWBUUGDBUKHCQX-UHFFFAOYSA-N",
"smiles": "NC(=O)c1c(-c2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3F)cc2)nsc1NC(=O)NCCCN1CCOCC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0amd02pf7qddm06x3d9l",
"routeId": "cmisc0amc02pe7qddby7foxyw",
"moleculeId": "zorda50i0zjgnctml3zk7grv",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08969583B2;0262;1588467\",\"rsmi\":\"[C:27](=[O:28])=[N:29][c:30]1[c:31]([F:32])[cH:33][cH:34][c:35]([C:36]([F:37])([F:38])[F:39])[cH:40]1.[NH2:1][C:2](=[O:3])[c:4]1[c:5]([NH:6][C:7](=[O:8])[NH:9][CH2:10][CH2:11][CH2:12][N:13]2[CH2:14][CH2:15][O:16][CH2:17][CH2:18]2)[s:19][n:20][c:21]1-[c:22]1[cH:23][cH:24][c:25]([NH2:26])[cH:41][cH:42]1>CCN(C(C)C)C(C)C>[NH2:1][C:2](=[O:3])[c:4]1[c:5]([NH:6][C:7](=[O:8])[NH:9][CH2:10][CH2:11][CH2:12][N:13]2[CH2:14][CH2:15][O:16][CH2:17][CH2:18]2)[s:19][n:20][c:21]1-[c:22]1[cH:23][cH:24][c:25]([NH:26][C:27](=[O:28])[NH:29][c:30]2[c:31]([F:32])[cH:33][cH:34][c:35]([C:36]([F:37])([F:38])[F:39])[cH:40]2)[cH:41][cH:42]1\"}",
"molecule": {
"id": "zorda50i0zjgnctml3zk7grv",
"inchikey": "FWBUUGDBUKHCQX-UHFFFAOYSA-N",
"smiles": "NC(=O)c1c(-c2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3F)cc2)nsc1NC(=O)NCCCN1CCOCC1"
},
"children": [
{
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"parentId": "cmisc0amd02pf7qddm06x3d9l",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08969583B2;0250;1588465\",\"rsmi\":\"O=[N+:26]([O-])[c:25]1[cH:24][cH:23][c:22](-[c:21]2[c:4]([C:2]([NH2:1])=[O:3])[c:5]([NH:6][C:7](=[O:8])[NH:9][CH2:10][CH2:11][CH2:12][N:13]3[CH2:14][CH2:15][O:16][CH2:17][CH2:18]3)[s:19][n:20]2)[cH:28][cH:27]1>CO.O=[Pt].[H][H]>[NH2:1][C:2](=[O:3])[c:4]1[c:5]([NH:6][C:7](=[O:8])[NH:9][CH2:10][CH2:11][CH2:12][N:13]2[CH2:14][CH2:15][O:16][CH2:17][CH2:18]2)[s:19][n:20][c:21]1-[c:22]1[cH:23][cH:24][c:25]([NH2:26])[cH:27][cH:28]1\"}",
"molecule": {
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"inchikey": "IVEWVUMNGBFGMO-UHFFFAOYSA-N",
"smiles": "NC(=O)c1c(-c2ccc(N)cc2)nsc1NC(=O)NCCCN1CCOCC1"
},
"children": [
{
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08969583B2;0247;1588464\",\"rsmi\":\"O=S(=O)(O)[OH:3].[N:1]#[C:2][c:4]1[c:5]([NH:6][C:7](=[O:8])[NH:9][CH2:10][CH2:11][CH2:12][N:13]2[CH2:14][CH2:15][O:16][CH2:17][CH2:18]2)[s:19][n:20][c:21]1-[c:22]1[cH:23][cH:24][c:25]([N+:26](=[O:27])[O-:28])[cH:29][cH:30]1>>[NH2:1][C:2](=[O:3])[c:4]1[c:5]([NH:6][C:7](=[O:8])[NH:9][CH2:10][CH2:11][CH2:12][N:13]2[CH2:14][CH2:15][O:16][CH2:17][CH2:18]2)[s:19][n:20][c:21]1-[c:22]1[cH:23][cH:24][c:25]([N+:26](=[O:27])[O-:28])[cH:29][cH:30]1\"}",
"molecule": {
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"inchikey": "XLZMEASIFJCIPE-UHFFFAOYSA-N",
"smiles": "NC(=O)c1c(-c2ccc([N+](=O)[O-])cc2)nsc1NC(=O)NCCCN1CCOCC1"
},
"children": [
{
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"parentId": "cmisc0amd02pi7qddrwb15bjo",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08969583B2;0245;1588463\",\"rsmi\":\"[NH2:8][CH2:9][CH2:10][CH2:11][N:12]1[CH2:13][CH2:14][O:15][CH2:16][CH2:17]1.c1ccc(O[C:6]([NH:5][c:4]2[c:3]([C:2]#[N:1])[c:20](-[c:21]3[cH:22][cH:23][c:24]([N+:25](=[O:26])[O-:27])[cH:28][cH:29]3)[n:19][s:18]2)=[O:7])cc1>C1COCCO1>[N:1]#[C:2][c:3]1[c:4]([NH:5][C:6](=[O:7])[NH:8][CH2:9][CH2:10][CH2:11][N:12]2[CH2:13][CH2:14][O:15][CH2:16][CH2:17]2)[s:18][n:19][c:20]1-[c:21]1[cH:22][cH:23][c:24]([N+:25](=[O:26])[O-:27])[cH:28][cH:29]1\"}",
"molecule": {
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"inchikey": "OTJPHAIMMGMIRL-UHFFFAOYSA-N",
"smiles": "N#Cc1c(-c2ccc([N+](=O)[O-])cc2)nsc1NC(=O)NCCCN1CCOCC1"
},
"children": [
{
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"metadata": "{\"ID\":\"US08969583B2;0242;1588462\",\"rsmi\":\"Cl[C:6](=[O:7])[O:8][c:9]1[cH:10][cH:11][cH:12][cH:13][cH:14]1.[N:1]#[C:2][c:3]1[c:4]([NH2:5])[s:15][n:16][c:17]1-[c:18]1[cH:19][cH:20][c:21]([N+:22](=[O:23])[O-:24])[cH:25][cH:26]1>CCN(C(C)C)C(C)C.CN(C)c1ccncc1.ClCCCl>[N:1]#[C:2][c:3]1[c:4]([NH:5][C:6](=[O:7])[O:8][c:9]2[cH:10][cH:11][cH:12][cH:13][cH:14]2)[s:15][n:16][c:17]1-[c:18]1[cH:19][cH:20][c:21]([N+:22](=[O:23])[O-:24])[cH:25][cH:26]1\"}",
"molecule": {
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"inchikey": "ASWRNXKPCDWHLP-UHFFFAOYSA-N",
"smiles": "N#Cc1c(-c2ccc([N+](=O)[O-])cc2)nsc1NC(=O)Oc1ccccc1"
},
"children": [
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{
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"smiles": "O=C(Cl)Oc1ccccc1"
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{
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{
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{
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}
}