Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCOC(=O)C1(c2cc(Br)c(N)c(OCC3CC3)c2)CCCC1
InChiKey
GBWDTJNSJXUPNJ-UHFFFAOYSA-N
Route Signature
68b9d1b5284e1d4bb44365d3abecb4814e2ad42c9385fedd3e2bd746fd1e6d0f
Synthesis route with 7 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0b2504hi7qdd39mckmxf",
"signature": "68b9d1b5284e1d4bb44365d3abecb4814e2ad42c9385fedd3e2bd746fd1e6d0f",
"length": 7,
"isConvergent": false
},
"target": {
"id": "cmisc0b2504hh7qdd2j9nnkbg",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-00079",
"moleculeId": "sevb4dhqtb467fnej53kvg1j",
"routeLength": 7,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "sevb4dhqtb467fnej53kvg1j",
"inchikey": "GBWDTJNSJXUPNJ-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C1(c2cc(Br)c(N)c(OCC3CC3)c2)CCCC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0b2604hj7qddeb144bj9",
"routeId": "cmisc0b2504hi7qdd39mckmxf",
"moleculeId": "sevb4dhqtb467fnej53kvg1j",
"parentId": null,
"reactionStepId": "hjd5slabsffvovfc8cruj5mk",
"isLeaf": false,
"molecule": {
"id": "sevb4dhqtb467fnej53kvg1j",
"inchikey": "GBWDTJNSJXUPNJ-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C1(c2cc(Br)c(N)c(OCC3CC3)c2)CCCC1"
},
"reactionStep": {
"id": "hjd5slabsffvovfc8cruj5mk",
"reactionHash": "238fa248f8c2ffa2416018b43355917cc311f831ef5d9cbd694a33d22cdd6c85",
"template": null,
"metadata": "{\"ID\":\"US20090299072A1;0674;800465\",\"rsmi\":\"O=C1CCC(=O)N1[Br:10].[CH3:1][CH2:2][O:3][C:4](=[O:5])[C:6]1([c:7]2[cH:8][cH:9][c:11]([NH2:12])[c:13]([O:14][CH2:15][CH:16]3[CH2:17][CH2:18]3)[cH:19]2)[CH2:20][CH2:21][CH2:22][CH2:23]1>ClC(Cl)(Cl)Cl.O>[CH3:1][CH2:2][O:3][C:4](=[O:5])[C:6]1([c:7]2[cH:8][c:9]([Br:10])[c:11]([NH2:12])[c:13]([O:14][CH2:15][CH:16]3[CH2:17][CH2:18]3)[cH:19]2)[CH2:20][CH2:21][CH2:22][CH2:23]1\"}"
},
"children": [
{
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"routeId": "cmisc0b2504hi7qdd39mckmxf",
"moleculeId": "j4q14p4p0f2ndm0ht6gd4v2z",
"parentId": "cmisc0b2604hj7qddeb144bj9",
"reactionStepId": "guz4kfglq0ainlo4602emgsu",
"isLeaf": false,
"molecule": {
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"inchikey": "DHMXYNFKBBMSKP-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C1(c2ccc(N)c(OCC3CC3)c2)CCCC1"
},
"reactionStep": {
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"reactionHash": "d3cf1c9f7b363a0a8a14b3edcb9d6f2c36cde43474a04cac7cf0e7962fd1fe8d",
"template": null,
"metadata": "{\"ID\":\"US20090299072A1;0672;800464\",\"rsmi\":\"O=[N+:16]([O-])[c:15]1[c:9]([O:10][CH2:11][CH:12]2[CH2:13][CH2:14]2)[cH:8][c:7]([C:6]2([C:4]([O:3][CH2:2][CH3:1])=[O:5])[CH2:19][CH2:20][CH2:21][CH2:22]2)[cH:18][cH:17]1>CO>[CH3:1][CH2:2][O:3][C:4](=[O:5])[C:6]1([c:7]2[cH:8][c:9]([O:10][CH2:11][CH:12]3[CH2:13][CH2:14]3)[c:15]([NH2:16])[cH:17][cH:18]2)[CH2:19][CH2:20][CH2:21][CH2:22]1\"}"
},
"children": [
{
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"moleculeId": "ad7z6txfpc37rc851t5zxivh",
"parentId": "cmisc0b2704hk7qddsji4z103",
"reactionStepId": "jslcyqb336vm1yc5jhiifkpu",
"isLeaf": false,
"molecule": {
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"smiles": "CCOC(=O)C1(c2ccc([N+](=O)[O-])c(OCC3CC3)c2)CCCC1"
},
"reactionStep": {
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"reactionHash": "120cf06c40f660300709c6a1f2b4a28191a7c256ba11ca97473c77a4f161dff5",
"template": null,
"metadata": "{\"ID\":\"US20090299072A1;0670;800463\",\"rsmi\":\"Br[CH2:21][CH2:22][CH2:23][CH2:24]Br.[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][c:7]1[cH:8][c:9]([O:10][CH2:11][CH:12]2[CH2:13][CH2:14]2)[c:15]([N+:16](=[O:17])[O-:18])[cH:19][cH:20]1>CN(C)C=O.Cl.[HH].N.[Na+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[C:6]1([c:7]2[cH:8][c:9]([O:10][CH2:11][CH:12]3[CH2:13][CH2:14]3)[c:15]([N+:16](=[O:17])[O-:18])[cH:19][cH:20]2)[CH2:21][CH2:22][CH2:23][CH2:24]1\"}"
},
"children": [
{
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"parentId": "cmisc0b2704hm7qddmm23n7ua",
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"isLeaf": true,
"molecule": {
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"inchikey": "ULTHEAFYOOPTTB-UHFFFAOYSA-N",
"smiles": "BrCCCCBr"
},
"reactionStep": null,
"children": []
},
{
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"routeId": "cmisc0b2504hi7qdd39mckmxf",
"moleculeId": "qdv2netq9jr3x27wvqe8455s",
"parentId": "cmisc0b2704hm7qddmm23n7ua",
"reactionStepId": "vn7azbezjmlxoqi205at4epb",
"isLeaf": false,
"molecule": {
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"inchikey": "PGDYCMUHTYBSSV-UHFFFAOYSA-N",
"smiles": "CCOC(=O)Cc1ccc([N+](=O)[O-])c(OCC2CC2)c1"
},
"reactionStep": {
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"reactionHash": "8f92276c5040daf09cf979df8a4f9fd25793e26136a1ee781e1ca5a150d8d165",
"template": null,
"metadata": "{\"ID\":\"US20090299072A1;0627;800449\",\"rsmi\":\"O[C:4](=[O:5])[CH2:6][c:7]1[cH:8][c:9]([O:10][CH2:11][CH:12]2[CH2:13][CH2:14]2)[c:15]([N+:16](=[O:17])[O-:18])[cH:19][cH:20]1.[CH3:1][CH2:2][OH:3]>Cl>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][c:7]1[cH:8][c:9]([O:10][CH2:11][CH:12]2[CH2:13][CH2:14]2)[c:15]([N+:16](=[O:17])[O-:18])[cH:19][cH:20]1\"}"
},
"children": [
{
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"parentId": "cmisc0b2704ho7qddfmhbwyph",
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"isLeaf": true,
"molecule": {
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"inchikey": "LFQSCWFLJHTTHZ-UHFFFAOYSA-N",
"smiles": "CCO"
},
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"children": []
},
{
"id": "cmisc0b2704hq7qddx3llh6ar",
"routeId": "cmisc0b2504hi7qdd39mckmxf",
"moleculeId": "cmf79nlaxfrskoqrhrurlmb2",
"parentId": "cmisc0b2704ho7qddfmhbwyph",
"reactionStepId": "aiw306b5tv2v6j5kqp2p8vnu",
"isLeaf": false,
"molecule": {
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"inchikey": "BRAMHAQLTZTEFD-UHFFFAOYSA-N",
"smiles": "O=C(O)Cc1ccc([N+](=O)[O-])c(OCC2CC2)c1"
},
"reactionStep": {
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"reactionHash": "28fc4622c14b76b4af420d0d218312fcc206e369920c6014fdc825425d19a57f",
"template": null,
"metadata": "{\"ID\":\"US20090299072A1;0625;800448\",\"rsmi\":\"CCOC(=O)[CH:4]([C:2](=[O:1])[O:3]CC)[c:5]1[cH:6][c:7]([O:8][CH2:9][CH:10]2[CH2:11][CH2:12]2)[c:13]([N+:14](=[O:15])[O-:16])[cH:17][cH:18]1>CCO.[Na+].O>[O:1]=[C:2]([OH:3])[CH2:4][c:5]1[cH:6][c:7]([O:8][CH2:9][CH:10]2[CH2:11][CH2:12]2)[c:13]([N+:14](=[O:15])[O-:16])[cH:17][cH:18]1\"}"
},
"children": [
{
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"parentId": "cmisc0b2704hq7qddx3llh6ar",
"reactionStepId": "hkkkaq6h3kta0n42odq3jjfc",
"isLeaf": false,
"molecule": {
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"inchikey": "BISGLEBUUFZHPX-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C(C(=O)OCC)c1ccc([N+](=O)[O-])c(OCC2CC2)c1"
},
"reactionStep": {
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"metadata": "{\"ID\":\"US20090299072A1;0623;800447\",\"rsmi\":\"F[c:12]1[cH:13][c:14]([O:15][CH2:16][CH:17]2[CH2:18][CH2:19]2)[c:20]([N+:21](=[O:22])[O-:23])[cH:24][cH:25]1.[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][C:7](=[O:8])[O:9][CH2:10][CH3:11]>CN(C)C=O.[HH].[Na+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH:6]([C:7](=[O:8])[O:9][CH2:10][CH3:11])[c:12]1[cH:13][c:14]([O:15][CH2:16][CH:17]2[CH2:18][CH2:19]2)[c:20]([N+:21](=[O:22])[O-:23])[cH:24][cH:25]1\"}"
},
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{
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},
"children": [
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},
{
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]
}
]
}
]
}
]
},
{
"id": "cmisc0b2704hl7qddnhpj7mxy",
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}
]
}
}