Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CN1CCN(c2nccn3c(-c4cccc(NC(CN)c5ccccc5)n4)cnc23)CC1
InChiKey
SSXBTTVHJLNKBB-UHFFFAOYSA-N
Route Signature
e446bba79538ecc620a76876d0ec786889cbb78b546c60f4ad286d96757d6dc3
Synthesis route with 5 steps (convergent)
Route tree structure (JSON format)
{
"route": {
"id": "cmisc086z02gp5iddjeeklf64",
"signature": "e446bba79538ecc620a76876d0ec786889cbb78b546c60f4ad286d96757d6dc3",
"length": 5,
"isConvergent": true
},
"target": {
"id": "cmisc086z02go5idd7s88fsyc",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-02737",
"moleculeId": "ip38o3xzrqv116n64wym6a1q",
"routeLength": 5,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "ip38o3xzrqv116n64wym6a1q",
"inchikey": "SSXBTTVHJLNKBB-UHFFFAOYSA-N",
"smiles": "CN1CCN(c2nccn3c(-c4cccc(NC(CN)c5ccccc5)n4)cnc23)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc087002gq5idd7jvdifpk",
"routeId": "cmisc086z02gp5iddjeeklf64",
"moleculeId": "ip38o3xzrqv116n64wym6a1q",
"parentId": null,
"reactionStepId": "b9f63letqs07beg1wqg6ed1r",
"isLeaf": false,
"molecule": {
"id": "ip38o3xzrqv116n64wym6a1q",
"inchikey": "SSXBTTVHJLNKBB-UHFFFAOYSA-N",
"smiles": "CN1CCN(c2nccn3c(-c4cccc(NC(CN)c5ccccc5)n4)cnc23)CC1"
},
"reactionStep": {
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"reactionHash": "0de6834374648bede145ffbcfd8341a49a1be191b40ad00fcddffbd9f59dbfaa",
"template": null,
"metadata": "{\"ID\":\"US20120238564A1;0374;1272665\",\"rsmi\":\"CC(C)(C)OC(=O)[NH:20][CH2:19][CH:18]([NH:17][c:16]1[cH:15][cH:14][cH:13][c:12](-[c:11]2[n:10]3[cH:9][cH:8][n:7][c:6]([N:5]4[CH2:4][CH2:3][N:2]([CH3:1])[CH2:32][CH2:31]4)[c:30]3[n:29][cH:28]2)[n:27]1)[c:21]1[cH:22][cH:23][cH:24][cH:25][cH:26]1>CCO.Cl>[CH3:1][N:2]1[CH2:3][CH2:4][N:5]([c:6]2[n:7][cH:8][cH:9][n:10]3[c:11](-[c:12]4[cH:13][cH:14][cH:15][c:16]([NH:17][CH:18]([CH2:19][NH2:20])[c:21]5[cH:22][cH:23][cH:24][cH:25][cH:26]5)[n:27]4)[cH:28][n:29][c:30]23)[CH2:31][CH2:32]1\"}"
},
"children": [
{
"id": "cmisc087002gr5iddhv8wcarg",
"routeId": "cmisc086z02gp5iddjeeklf64",
"moleculeId": "uj1rw4cscyvo58g9nqwp4tup",
"parentId": "cmisc087002gq5idd7jvdifpk",
"reactionStepId": "lj8r66ymnvn8s6g9wgt8dh8x",
"isLeaf": false,
"molecule": {
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"inchikey": "IKXBMAQKBIZXKQ-UHFFFAOYSA-N",
"smiles": "CN1CCN(c2nccn3c(-c4cccc(NC(CNC(=O)OC(C)(C)C)c5ccccc5)n4)cnc23)CC1"
},
"reactionStep": {
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"reactionHash": "e5f4690d4a1404ec4f818cecec37af03db399dcc9c163e806d0b5d7faea45f2c",
"template": null,
"metadata": "{\"ID\":\"US20120238564A1;0372;1272664\",\"rsmi\":\"Br[c:16]1[cH:15][cH:14][cH:13][c:12](-[c:11]2[n:10]3[cH:9][cH:8][n:7][c:6]([N:5]4[CH2:4][CH2:3][N:2]([CH3:1])[CH2:39][CH2:38]4)[c:37]3[n:36][cH:35]2)[n:34]1.[NH2:17][CH:18]([CH2:19][NH:20][C:21](=[O:22])[O:23][C:24]([CH3:25])([CH3:26])[CH3:27])[c:28]1[cH:29][cH:30][cH:31][cH:32][cH:33]1>C1COCCO1.CN(C)c1ccccc1-c1ccccc1P(C1CCCCC1)C1CCCCC1.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.O=C(O)O.[K+].[K+].[Pd].[Pd]>[CH3:1][N:2]1[CH2:3][CH2:4][N:5]([c:6]2[n:7][cH:8][cH:9][n:10]3[c:11](-[c:12]4[cH:13][cH:14][cH:15][c:16]([NH:17][CH:18]([CH2:19][NH:20][C:21](=[O:22])[O:23][C:24]([CH3:25])([CH3:26])[CH3:27])[c:28]5[cH:29][cH:30][cH:31][cH:32][cH:33]5)[n:34]4)[cH:35][n:36][c:37]23)[CH2:38][CH2:39]1\"}"
},
"children": [
{
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"routeId": "cmisc086z02gp5iddjeeklf64",
"moleculeId": "ajp5qt7mbifvz38g044kkxrj",
"parentId": "cmisc087002gr5iddhv8wcarg",
"reactionStepId": "oxzttis9hlwr1rdx52fhmwat",
"isLeaf": false,
"molecule": {
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"inchikey": "CLUUDOMFHPDBIR-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)NCC(N)c1ccccc1"
},
"reactionStep": {
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"reactionHash": "9b441f29045390a9968c1f11f53090c137aa30f093ef9353e5899ff9d775510a",
"template": null,
"metadata": "{\"ID\":\"US20120238564A1;0344;1272656\",\"rsmi\":\"O=C1c2ccccc2C(=O)[N:11]1[CH:10]([CH2:9][NH:8][C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[c:12]1[cH:13][cH:14][cH:15][cH:16][cH:17]1>C1CCOC1.CO.NN.O>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][CH2:9][CH:10]([NH2:11])[c:12]1[cH:13][cH:14][cH:15][cH:16][cH:17]1\"}"
},
"children": [
{
"id": "cmisc087002gu5idd5fuh93uw",
"routeId": "cmisc086z02gp5iddjeeklf64",
"moleculeId": "bdugsarj427txt3mswjt7y1o",
"parentId": "cmisc087002gs5idd6nw53rsg",
"reactionStepId": "xq0e3wcithec3jz9vgoj9kj1",
"isLeaf": false,
"molecule": {
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"inchikey": "PCAGGDPDFPRJCB-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)NCC(c1ccccc1)N1C(=O)c2ccccc2C1=O"
},
"reactionStep": {
"id": "xq0e3wcithec3jz9vgoj9kj1",
"reactionHash": "af6818375c53427e2c287f27ef660ce88a98c0cf46b9eecf38ff952e5ce20c4b",
"template": null,
"metadata": "{\"ID\":\"US20120238564A1;0342;1272655\",\"rsmi\":\"O[CH:10]([CH2:9][NH:8][C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[c:11]1[cH:12][cH:13][cH:14][cH:15][cH:16]1.[NH:17]1[C:18](=[O:19])[c:20]2[cH:21][cH:22][cH:23][cH:24][c:25]2[C:26]1=[O:27]>CCOC(=O)/N=N/C(=O)OCC.c1ccc(P(c2ccccc2)c2ccccc2)cc1>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][CH2:9][CH:10]([c:11]1[cH:12][cH:13][cH:14][cH:15][cH:16]1)[N:17]1[C:18](=[O:19])[c:20]2[cH:21][cH:22][cH:23][cH:24][c:25]2[C:26]1=[O:27]\"}"
},
"children": [
{
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"routeId": "cmisc086z02gp5iddjeeklf64",
"moleculeId": "basht51mitsyys54le2ajucg",
"parentId": "cmisc087002gu5idd5fuh93uw",
"reactionStepId": "q9dz1em5oa9q0w3a7h712cl4",
"isLeaf": false,
"molecule": {
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"inchikey": "FSRZPRRAZVZKFE-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(O)=NCC(O)c1ccccc1"
},
"reactionStep": {
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"reactionHash": "2e2fe115df6cc7abafadf5f1ef509a4044d3b661af5107898feb9c33804373f6",
"template": null,
"metadata": "{\"ID\":\"US20120238564A1;0340;1272654\",\"rsmi\":\"CC(C)(C)OC(=O)O[C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7].[NH2:8][CH2:9][CH:10]([OH:11])[c:12]1[cH:13][cH:14][cH:15][cH:16][cH:17]1>C1CCOC1>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][CH2:9][CH:10]([OH:11])[c:12]1[cH:13][cH:14][cH:15][cH:16][cH:17]1\"}"
},
"children": [
{
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"isLeaf": true,
"molecule": {
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"inchikey": "DYHSDKLCOJIUFX-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)OC(=O)OC(C)(C)C"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc087102h05iddveddtm7r",
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"moleculeId": "fuh1za9y5s8ny0rsae6dhze1",
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"isLeaf": true,
"molecule": {
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"inchikey": "ULSIYEODSMZIPX-UHFFFAOYSA-N",
"smiles": "NCC(O)c1ccccc1"
},
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"children": []
}
]
},
{
"id": "cmisc087102gy5idd7r9535ed",
"routeId": "cmisc086z02gp5iddjeeklf64",
"moleculeId": "ot0t5qfibenpb11gezh6uma6",
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"molecule": {
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"smiles": "O=C1N=C(O)c2ccccc21"
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"children": []
}
]
}
]
},
{
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"smiles": "CN1CCN(c2nccn3c(-c4cccc(Br)n4)cnc23)CC1"
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"metadata": "{\"ID\":\"US20120238564A1;0311;1272646\",\"rsmi\":\"Cl[c:6]1[n:7][cH:8][cH:9][n:10]2[c:11](-[c:12]3[n:13][c:14]([Br:15])[cH:16][cH:17][cH:18]3)[cH:19][n:20][c:21]12.[CH3:1][N:2]1[CH2:3][CH2:4][NH:5][CH2:22][CH2:23]1>CC(C)O.CCN(C(C)C)C(C)C>[CH3:1][N:2]1[CH2:3][CH2:4][N:5]([c:6]2[n:7][cH:8][cH:9][n:10]3[c:11](-[c:12]4[n:13][c:14]([Br:15])[cH:16][cH:17][cH:18]4)[cH:19][n:20][c:21]23)[CH2:22][CH2:23]1\"}"
},
"children": [
{
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"molecule": {
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"smiles": "CN1CCNCC1"
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{
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"molecule": {
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"inchikey": "UZEFZKDDIXXZRU-UHFFFAOYSA-N",
"smiles": "Clc1nccn2c(-c3cccc(Br)n3)cnc12"
},
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}
]
}
]
}
]
}
}