Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
C#Cc1ccc(Nc2c(C(=O)NOCCO)c3n(c(=O)c2F)CCC3)c(F)c1
InChiKey
QUXCVJUXKUSVQD-UHFFFAOYSA-N
Route Content Hash
4c305790b39ce2009fb6356ef9302621b5a93d207c8c9a166cf57b5b0a915189
Route Signature
04d6859e9ea2f071fa7ae521d37ccd42ecc3029ac14b3875f425d50c8ef808d5
Synthesis route with 6 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0aqo036l7qddibxvaed5",
"signature": "04d6859e9ea2f071fa7ae521d37ccd42ecc3029ac14b3875f425d50c8ef808d5",
"contentHash": "4c305790b39ce2009fb6356ef9302621b5a93d207c8c9a166cf57b5b0a915189",
"length": 6,
"isConvergent": false
},
"target": {
"id": "cmisc0aqo036k7qddejcoo4bu",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-00599",
"moleculeId": "gi0f1virp8556ymosvodvdky",
"routeLength": 6,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "gi0f1virp8556ymosvodvdky",
"inchikey": "QUXCVJUXKUSVQD-UHFFFAOYSA-N",
"smiles": "C#Cc1ccc(Nc2c(C(=O)NOCCO)c3n(c(=O)c2F)CCC3)c(F)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0aqp036m7qddznza75yz",
"routeId": "cmisc0aqo036l7qddibxvaed5",
"moleculeId": "gi0f1virp8556ymosvodvdky",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090124595A1;0493;702238\",\"rsmi\":\"C[Si](C)(C)[C:2]#[CH:1].I[c:3]1[cH:4][c:5]([F:6])[c:7]([NH:8][c:9]2[c:10]([F:11])[c:12](=[O:13])[n:14]3[c:18]([c:19]2[C:20](=[O:21])[NH:22][O:23][CH2:24][CH2:25][OH:26])[CH2:17][CH2:16][CH2:15]3)[cH:27][cH:28]1>C1CCOC1.C1CCOC1.CCN(CC)CC.CN(C)C=O.CO.Cl[Pd](Cl)([PH](c1ccccc1)(c1ccccc1)c1ccccc1)[PH](c1ccccc1)(c1ccccc1)c1ccccc1.I[Cu]I.O=C(O)O.[K+].[K+]>[CH:1]#[C:2][c:3]1[cH:4][c:5]([F:6])[c:7]([NH:8][c:9]2[c:10]([F:11])[c:12](=[O:13])[n:14]3[c:18]([c:19]2[C:20](=[O:21])[NH:22][O:23][CH2:24][CH2:25][OH:26])[CH2:17][CH2:16][CH2:15]3)[cH:27][cH:28]1\"}",
"molecule": {
"id": "gi0f1virp8556ymosvodvdky",
"inchikey": "QUXCVJUXKUSVQD-UHFFFAOYSA-N",
"smiles": "C#Cc1ccc(Nc2c(C(=O)NOCCO)c3n(c(=O)c2F)CCC3)c(F)c1"
},
"children": [
{
"id": "cmisc0aqq036n7qddbakiegyc",
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"moleculeId": "cssxldth70rl6oepzax0zncs",
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"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "CWMFRHBXRUITQE-UHFFFAOYSA-N",
"smiles": "C#C[Si](C)(C)C"
},
"children": []
},
{
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"metadata": "{\"ID\":\"US20090124595A1;0468;702225\",\"rsmi\":\"CC(C)(C)[O:7][CH2:6][CH2:5][O:4][NH:3][C:2](=[O:1])[c:8]1[c:9]2[n:13]([c:14](=[O:15])[c:16]([F:17])[c:18]1[NH:19][c:20]1[c:21]([F:22])[cH:23][c:24]([I:25])[cH:26][cH:27]1)[CH2:12][CH2:11][CH2:10]2>O=C(O)C(F)(F)F>[O:1]=[C:2]([NH:3][O:4][CH2:5][CH2:6][OH:7])[c:8]1[c:9]2[n:13]([c:14](=[O:15])[c:16]([F:17])[c:18]1[NH:19][c:20]1[c:21]([F:22])[cH:23][c:24]([I:25])[cH:26][cH:27]1)[CH2:12][CH2:11][CH2:10]2\"}",
"molecule": {
"id": "qubgvkizo1j5pu5d61pa3kug",
"inchikey": "MIBKUYFVZVEADN-UHFFFAOYSA-N",
"smiles": "O=C(NOCCO)c1c(Nc2ccc(I)cc2F)c(F)c(=O)n2c1CCC2"
},
"children": [
{
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"metadata": "{\"ID\":\"US20090124595A1;0467;702224\",\"rsmi\":\"O[C:10](=[O:11])[c:12]1[c:13]2[n:17]([c:18](=[O:19])[c:20]([F:21])[c:22]1[NH:23][c:24]1[c:25]([F:26])[cH:27][c:28]([I:29])[cH:30][cH:31]1)[CH2:16][CH2:15][CH2:14]2.[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][CH2:6][CH2:7][O:8][NH2:9]>CN(C)C(On1nnc2cccnc21)=[N+](C)C.CN(C)C=O.CN1CCOCC1.F[PH](F)(F)(F)(F)F>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][CH2:6][CH2:7][O:8][NH:9][C:10](=[O:11])[c:12]1[c:13]2[n:17]([c:18](=[O:19])[c:20]([F:21])[c:22]1[NH:23][c:24]1[c:25]([F:26])[cH:27][c:28]([I:29])[cH:30][cH:31]1)[CH2:16][CH2:15][CH2:14]2\"}",
"molecule": {
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"inchikey": "YQSFHQIXEABVHD-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OCCONC(=O)c1c(Nc2ccc(I)cc2F)c(F)c(=O)n2c1CCC2"
},
"children": [
{
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"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"smiles": "CC(C)(C)OCCON"
},
"children": []
},
{
"id": "cmisc0aqq036r7qdd1nt7seq0",
"routeId": "cmisc0aqo036l7qddibxvaed5",
"moleculeId": "dct3be0v3qljs9alblvwrpc3",
"parentId": "cmisc0aqq036p7qdd5bjfzs42",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090124595A1;0461;702222\",\"rsmi\":\"Cl[c:14]1[c:4]([C:2](=[O:1])[OH:3])[c:5]2[n:9]([c:10](=[O:11])[c:12]1[F:13])[CH2:8][CH2:7][CH2:6]2.[NH2:15][c:16]1[c:17]([F:18])[cH:19][c:20]([I:21])[cH:22][cH:23]1>C1CCOC1.C[Si](C)(C)N[Si](C)(C)C.[Li+]>[O:1]=[C:2]([OH:3])[c:4]1[c:5]2[n:9]([c:10](=[O:11])[c:12]([F:13])[c:14]1[NH:15][c:16]1[c:17]([F:18])[cH:19][c:20]([I:21])[cH:22][cH:23]1)[CH2:8][CH2:7][CH2:6]2\"}",
"molecule": {
"id": "dct3be0v3qljs9alblvwrpc3",
"inchikey": "GJNCSEUMUCFKCH-UHFFFAOYSA-N",
"smiles": "O=C(O)c1c(Nc2ccc(I)cc2F)c(F)c(=O)n2c1CCC2"
},
"children": [
{
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"reactionHash": null,
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"molecule": {
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"inchikey": "CUMTUBVTKOYYOU-UHFFFAOYSA-N",
"smiles": "Nc1ccc(I)cc1F"
},
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},
{
"id": "cmisc0aqq036t7qddl54uyqus",
"routeId": "cmisc0aqo036l7qddibxvaed5",
"moleculeId": "z5172tsd7fwz8guzyuwwx3ve",
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090124595A1;0460;702221\",\"rsmi\":\"C[O:3][C:2](=[O:1])[c:4]1[c:5]2[n:9]([c:10](=[O:11])[c:12]([F:13])[c:14]1[Cl:15])[CH2:8][CH2:7][CH2:6]2>C1CCOC1.CO.Cl.[Na+].O>[O:1]=[C:2]([OH:3])[c:4]1[c:5]2[n:9]([c:10](=[O:11])[c:12]([F:13])[c:14]1[Cl:15])[CH2:8][CH2:7][CH2:6]2\"}",
"molecule": {
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},
"children": [
{
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"metadata": "{\"ID\":\"US20090124595A1;0459;702220\",\"rsmi\":\"ClC[N+]12CC[N+]([F:14])(CC1)CC2.[CH3:1][O:2][C:3](=[O:4])[c:5]1[c:6]2[n:10]([c:11](=[O:12])[cH:13][c:15]1[Cl:16])[CH2:9][CH2:8][CH2:7]2>CN(C)C=O.F[B-](F)(F)F.F[B-](F)(F)F>[CH3:1][O:2][C:3](=[O:4])[c:5]1[c:6]2[n:10]([c:11](=[O:12])[c:13]([F:14])[c:15]1[Cl:16])[CH2:9][CH2:8][CH2:7]2\"}",
"molecule": {
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{
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}
]
}
]
}
]
}
]
}
]
}
}