Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=C(NCc1ccc(Cl)c(N=C=S)c1Cl)C1(C(F)(F)F)CC1
InChiKey
AHCCSFPMHUOQPT-UHFFFAOYSA-N
Route Content Hash
b2bbffa11e934322192a74d457e34e0387de1e264f2491ef5d221e3f31c46b70
Route Signature
68af4b02a17ed9f5a93edc33ebccdc25de2289256070c9cb1000c3b2a1589bf4
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": "cmisc0agl023l7qddq34dtr4m",
"signature": "68af4b02a17ed9f5a93edc33ebccdc25de2289256070c9cb1000c3b2a1589bf4",
"contentHash": "b2bbffa11e934322192a74d457e34e0387de1e264f2491ef5d221e3f31c46b70",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisc0agl023k7qdd6txnpkje",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-08511",
"moleculeId": "myvavc7ul556u6ast8gnt5tq",
"routeLength": 5,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "myvavc7ul556u6ast8gnt5tq",
"inchikey": "AHCCSFPMHUOQPT-UHFFFAOYSA-N",
"smiles": "O=C(NCc1ccc(Cl)c(N=C=S)c1Cl)C1(C(F)(F)F)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0agm023m7qdd2r67hldt",
"routeId": "cmisc0agl023l7qddq34dtr4m",
"moleculeId": "myvavc7ul556u6ast8gnt5tq",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120214786A1;0386;1258679\",\"rsmi\":\"O=c1ccccn1[C:10](n1ccccc1=O)=[S:11].[O:1]=[C:2]([NH:3][CH2:4][c:5]1[c:6]([Cl:7])[c:8]([NH2:9])[c:12]([Cl:13])[cH:14][cH:15]1)[C:16]1([C:17]([F:18])([F:19])[F:20])[CH2:21][CH2:22]1>>[O:1]=[C:2]([NH:3][CH2:4][c:5]1[c:6]([Cl:7])[c:8]([N:9]=[C:10]=[S:11])[c:12]([Cl:13])[cH:14][cH:15]1)[C:16]1([C:17]([F:18])([F:19])[F:20])[CH2:21][CH2:22]1\"}",
"molecule": {
"id": "myvavc7ul556u6ast8gnt5tq",
"inchikey": "AHCCSFPMHUOQPT-UHFFFAOYSA-N",
"smiles": "O=C(NCc1ccc(Cl)c(N=C=S)c1Cl)C1(C(F)(F)F)CC1"
},
"children": [
{
"id": "cmisc0agm023n7qddmv7m3ktw",
"routeId": "cmisc0agl023l7qddq34dtr4m",
"moleculeId": "yrqllirx4nzr337n65s8c866",
"parentId": "cmisc0agm023m7qdd2r67hldt",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120214786A1;0384;1258678\",\"rsmi\":\"O[C:10](=[O:11])[C:12]1([C:13]([F:14])([F:15])[F:16])[CH2:17][CH2:18]1.[NH2:1][c:2]1[c:3]([Cl:4])[cH:5][cH:6][c:7]([CH2:8][NH2:9])[c:19]1[Cl:20]>CN(C)C(On1nnc2ccccc21)=[N+](C)C.CN(C)C=O.F[B-](F)(F)F>[NH2:1][c:2]1[c:3]([Cl:4])[cH:5][cH:6][c:7]([CH2:8][NH:9][C:10](=[O:11])[C:12]2([C:13]([F:14])([F:15])[F:16])[CH2:17][CH2:18]2)[c:19]1[Cl:20]\"}",
"molecule": {
"id": "yrqllirx4nzr337n65s8c866",
"inchikey": "PBEGSXAQDLOTJM-UHFFFAOYSA-N",
"smiles": "Nc1c(Cl)ccc(CNC(=O)C2(C(F)(F)F)CC2)c1Cl"
},
"children": [
{
"id": "cmisc0agm023p7qdddkkxh0d3",
"routeId": "cmisc0agl023l7qddq34dtr4m",
"moleculeId": "kdtzkgra2zx402vzxxrf0cz6",
"parentId": "cmisc0agm023n7qddmv7m3ktw",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120214786A1;0330;1258655\",\"rsmi\":\"O=[C:2]([NH2:1])[c:3]1[c:4]([Cl:5])[c:6]([NH2:7])[c:8]([Cl:9])[cH:10][cH:11]1>C1CCOC1.[Al+3].[HH].[HH].[HH].[HH].[Li+]>[NH2:1][CH2:2][c:3]1[c:4]([Cl:5])[c:6]([NH2:7])[c:8]([Cl:9])[cH:10][cH:11]1\"}",
"molecule": {
"id": "kdtzkgra2zx402vzxxrf0cz6",
"inchikey": "UVOTWFRREWPTKG-UHFFFAOYSA-N",
"smiles": "NCc1ccc(Cl)c(N)c1Cl"
},
"children": [
{
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"routeId": "cmisc0agl023l7qddq34dtr4m",
"moleculeId": "u6xzb9cptulqggx9ri584tls",
"parentId": "cmisc0agm023p7qdddkkxh0d3",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120214786A1;0328;1258654\",\"rsmi\":\"O[C:2](=[O:3])[c:4]1[c:5]([Cl:6])[c:7]([NH2:8])[c:9]([Cl:10])[cH:11][cH:12]1.[NH3:1]>C1CCOC1.CC(C)=C(Cl)N(C)C>[NH2:1][C:2](=[O:3])[c:4]1[c:5]([Cl:6])[c:7]([NH2:8])[c:9]([Cl:10])[cH:11][cH:12]1\"}",
"molecule": {
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"inchikey": "PCUKSZVLKIIZRT-UHFFFAOYSA-N",
"smiles": "NC(=O)c1ccc(Cl)c(N)c1Cl"
},
"children": [
{
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"moleculeId": "f8e2zb4tye7yqtxjpdjfu06c",
"parentId": "cmisc0agn023r7qddrh6bhkiv",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "f8e2zb4tye7yqtxjpdjfu06c",
"inchikey": "QGZKDVFQNNGYKY-UHFFFAOYSA-N",
"smiles": "N"
},
"children": []
},
{
"id": "cmisc0agn023t7qdd3sr2ctun",
"routeId": "cmisc0agl023l7qddq34dtr4m",
"moleculeId": "in7kwg0gmubcdn1vvn6kxddt",
"parentId": "cmisc0agn023r7qddrh6bhkiv",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120214786A1;0326;1258653\",\"rsmi\":\"CC(=O)[NH:1][c:2]1[c:3]([Cl:4])[cH:5][cH:6][c:7]([C:8](=[O:9])[OH:10])[c:11]1[Cl:12]>CC(=O)O.Cl>[NH2:1][c:2]1[c:3]([Cl:4])[cH:5][cH:6][c:7]([C:8](=[O:9])[OH:10])[c:11]1[Cl:12]\"}",
"molecule": {
"id": "in7kwg0gmubcdn1vvn6kxddt",
"inchikey": "MWIWETSWQFRAPN-UHFFFAOYSA-N",
"smiles": "Nc1c(Cl)ccc(C(=O)O)c1Cl"
},
"children": [
{
"id": "cmisc0agn023u7qddb2c6bsfw",
"routeId": "cmisc0agl023l7qddq34dtr4m",
"moleculeId": "v9w8d5v6shf5cuk3dj1n2ymu",
"parentId": "cmisc0agn023t7qdd3sr2ctun",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "v9w8d5v6shf5cuk3dj1n2ymu",
"inchikey": "JTNUYPZFVNHVGY-UHFFFAOYSA-N",
"smiles": "CC(=O)Nc1c(Cl)ccc(C(=O)O)c1Cl"
},
"children": []
}
]
}
]
}
]
},
{
"id": "cmisc0agm023q7qddvexfnw59",
"routeId": "cmisc0agl023l7qddq34dtr4m",
"moleculeId": "yzvm59y1cppd0846usc5f93k",
"parentId": "cmisc0agm023n7qddmv7m3ktw",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "SKCBKBCACWDALV-UHFFFAOYSA-N",
"smiles": "O=C(O)C1(C(F)(F)F)CC1"
},
"children": []
}
]
},
{
"id": "cmisc0agm023o7qdd55soo969",
"routeId": "cmisc0agl023l7qddq34dtr4m",
"moleculeId": "xbxcsnixo62chu152z16d4gz",
"parentId": "cmisc0agm023m7qdd2r67hldt",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "xbxcsnixo62chu152z16d4gz",
"inchikey": "KXMMNJQMGILZDB-UHFFFAOYSA-N",
"smiles": "O=c1ccccn1C(=S)n1ccccc1=O"
},
"children": []
}
]
}
}