Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C(=O)O)c1ccc2nc(N)oc2c1
InChiKey
MAVBBKBAVYQRQA-UHFFFAOYSA-N
Route Signature
a4c8deff5d2670621486c46df0c1200d8a09bf1ae539ad5348672636d70184b3
Synthesis route with 8 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc041t006a3oddry004j46",
"signature": "a4c8deff5d2670621486c46df0c1200d8a09bf1ae539ad5348672636d70184b3",
"length": 8,
"isConvergent": false
},
"target": {
"id": "cmisc041t00693odd4qaf11c0",
"benchmarkSetId": "cmisc03z600003oddt8xnrkvq",
"targetId": "n5-00051",
"moleculeId": "ixtvpjgyq03sjgy9xli0w64f",
"routeLength": 8,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "ixtvpjgyq03sjgy9xli0w64f",
"inchikey": "MAVBBKBAVYQRQA-UHFFFAOYSA-N",
"smiles": "CC(C(=O)O)c1ccc2nc(N)oc2c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc041u006b3oddrm78qr80",
"routeId": "cmisc041t006a3oddry004j46",
"moleculeId": "ixtvpjgyq03sjgy9xli0w64f",
"parentId": null,
"reactionStepId": "jb75jai1u9afgbyvm2dk35xq",
"isLeaf": false,
"molecule": {
"id": "ixtvpjgyq03sjgy9xli0w64f",
"inchikey": "MAVBBKBAVYQRQA-UHFFFAOYSA-N",
"smiles": "CC(C(=O)O)c1ccc2nc(N)oc2c1"
},
"reactionStep": {
"id": "jb75jai1u9afgbyvm2dk35xq",
"reactionHash": "d0ca6b5fec5aed4849da8747ba82331b222d65432419ac26fa62267f1b93d767",
"template": null,
"metadata": "{\"ID\":\"US08785474B2;0856;1487192\",\"rsmi\":\"Br[C:13]#[N:14].[CH3:1][CH:2]([C:3](=[O:4])[OH:5])[c:6]1[cH:7][c:8]([OH:15])[c:9]([NH2:12])[cH:10][cH:11]1>O.[Na+].O>[CH3:1][CH:2]([C:3](=[O:4])[OH:5])[c:6]1[cH:7][c:8]2[c:9]([cH:10][cH:11]1)[n:12][c:13]([NH2:14])[o:15]2\"}"
},
"children": [
{
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"routeId": "cmisc041t006a3oddry004j46",
"moleculeId": "wc4h6104dnqpuuap7wb3vruu",
"parentId": "cmisc041u006b3oddrm78qr80",
"reactionStepId": "n7ushwwhfp1ay8f40398p5is",
"isLeaf": false,
"molecule": {
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"inchikey": "ZVBINIQZKBXOHX-UHFFFAOYSA-N",
"smiles": "CC(C(=O)O)c1ccc(N)c(O)c1"
},
"reactionStep": {
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"reactionHash": "07a77538b2002e1c071e44b6c76f2477e5373e93738768097e303ba18ba1381c",
"template": null,
"metadata": "{\"ID\":\"US08785474B2;0854;1487191\",\"rsmi\":\"O=[N+:11]([O-])[c:10]1[c:8]([OH:9])[cH:7][c:6]([CH:2]([CH3:1])[C:3](=[O:4])[OH:5])[cH:13][cH:12]1>C1CCOC1.CCO.[Pd]>[CH3:1][CH:2]([C:3](=[O:4])[OH:5])[c:6]1[cH:7][c:8]([OH:9])[c:10]([NH2:11])[cH:12][cH:13]1\"}"
},
"children": [
{
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"isLeaf": false,
"molecule": {
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"inchikey": "GXAUQRYAXGQTDO-UHFFFAOYSA-N",
"smiles": "CC(C(=O)O)c1ccc([N+](=O)[O-])c(O)c1"
},
"reactionStep": {
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"reactionHash": "c376e75477889b9c9b70b36fc78a76058a19e3b1e4c430b7d0f86ebc684c5c03",
"template": null,
"metadata": "{\"ID\":\"US08785474B2;0852;1487190\",\"rsmi\":\"CC[O:5][C:3]([CH:2]([CH3:1])[c:6]1[cH:7][c:8]([OH:9])[c:10]([N+:11](=[O:12])[O-:13])[cH:14][cH:15]1)=[O:4]>CC(=O)O.CCO.O.[Na+].O>[CH3:1][CH:2]([C:3](=[O:4])[OH:5])[c:6]1[cH:7][c:8]([OH:9])[c:10]([N+:11](=[O:12])[O-:13])[cH:14][cH:15]1\"}"
},
"children": [
{
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"parentId": "cmisc041v006e3oddmdhp2if2",
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"isLeaf": false,
"molecule": {
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"inchikey": "DQRHXOJUFKZUHZ-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C(C)c1ccc([N+](=O)[O-])c(O)c1"
},
"reactionStep": {
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"reactionHash": "8c51e62e26aa4addee62442d8072b338fc089cd598120d1b6e5c498acc9e55b6",
"template": null,
"metadata": "{\"ID\":\"US08785474B2;0681;1487153\",\"rsmi\":\"O=[N+:13]([OH:14])[O-:15].[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH:6]([CH3:7])[c:8]1[cH:9][c:10]([OH:11])[cH:12][cH:16][cH:17]1>CC(=O)O.O>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH:6]([CH3:7])[c:8]1[cH:9][c:10]([OH:11])[c:12]([N+:13](=[O:14])[O-:15])[cH:16][cH:17]1\"}"
},
"children": [
{
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"parentId": "cmisc041v006f3oddax42meb4",
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"isLeaf": false,
"molecule": {
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"inchikey": "CJTQEHIQEPBAAT-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C(C)c1cccc(O)c1"
},
"reactionStep": {
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"reactionHash": "2c4572a60211f3e7bf8be904cb2b733288f4d4df06614e12d9b05e1b274c916e",
"template": null,
"metadata": "{\"ID\":\"US08785474B2;0678;1487152\",\"rsmi\":\"COC[O:11][c:10]1[cH:9][c:8]([CH:6]([C:4]([O:3][CH2:2][CH3:1])=[O:5])[CH3:7])[cH:14][cH:13][cH:12]1>ClCCl.O.O=C(O)C(F)(F)F.O=C(O)O.[Na+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH:6]([CH3:7])[c:8]1[cH:9][c:10]([OH:11])[cH:12][cH:13][cH:14]1\"}"
},
"children": [
{
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"routeId": "cmisc041t006a3oddry004j46",
"moleculeId": "a4z2yult47ec7jarmpy9tb8v",
"parentId": "cmisc041v006g3oddqn92n81d",
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"molecule": {
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"inchikey": "SUDYIXJYWXHXCK-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C(C)c1cccc(OCOC)c1"
},
"reactionStep": {
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"template": null,
"metadata": "{\"ID\":\"US08785474B2;0675;1487151\",\"rsmi\":\"I[CH3:7].[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][c:8]1[cH:9][c:10]([O:11][CH2:12][O:13][CH3:14])[cH:15][cH:16][cH:17]1>CN(C)C=O.O.[HH].[Na+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH:6]([CH3:7])[c:8]1[cH:9][c:10]([O:11][CH2:12][O:13][CH3:14])[cH:15][cH:16][cH:17]1\"}"
},
"children": [
{
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"moleculeId": "qy2yar9be1xx4rusq9smtc6h",
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"molecule": {
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"inchikey": "XXMXUSHNMAVZEJ-UHFFFAOYSA-N",
"smiles": "CCOC(=O)Cc1cccc(OCOC)c1"
},
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"metadata": "{\"ID\":\"US08785474B2;0803;1487175\",\"rsmi\":\"Cl[CH2:11][O:12][CH3:13].[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][c:7]1[cH:8][c:9]([OH:10])[cH:14][cH:15][cH:16]1>C1CCOC1.O.[HH].[Na+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][c:7]1[cH:8][c:9]([O:10][CH2:11][O:12][CH3:13])[cH:14][cH:15][cH:16]1\"}"
},
"children": [
{
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{
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{
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{
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"molecule": {
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"smiles": "CI"
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{
"id": "cmisc041v006h3odde1i9pvdj",
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{
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"smiles": "N#CBr"
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}