Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CS(=O)(=O)NCCc1ccc2cc(OCCNC(=O)c3ccccc3)ccc2c1
InChiKey
GWEOZUDNOOBNPB-UHFFFAOYSA-N
Route Content Hash
a9deb6a26db8a0931e9a37017b908af66d2f06e952c383ea948b48186fd71595
Route Signature
d6c94830f75045c61c4e41404e70020627c6906d6256e16e8a73f58bcc997bbf
Synthesis route with 9 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc048l00v83oddcq5o5oen",
"signature": "d6c94830f75045c61c4e41404e70020627c6906d6256e16e8a73f58bcc997bbf",
"contentHash": "a9deb6a26db8a0931e9a37017b908af66d2f06e952c383ea948b48186fd71595",
"length": 9,
"isConvergent": false
},
"target": {
"id": "cmisc048k00v73odd15bxppsy",
"benchmarkSetId": "cmisc03z600003oddt8xnrkvq",
"targetId": "n5-00041",
"moleculeId": "yday6g779alo1elfcda12djh",
"routeLength": 9,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "yday6g779alo1elfcda12djh",
"inchikey": "GWEOZUDNOOBNPB-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)NCCc1ccc2cc(OCCNC(=O)c3ccccc3)ccc2c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc048m00v93oddeefatuaa",
"routeId": "cmisc048l00v83oddcq5o5oen",
"moleculeId": "yday6g779alo1elfcda12djh",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20040147612A1;0461;176957\",\"rsmi\":\"Cl[C:18](=[O:19])[c:20]1[cH:21][cH:22][cH:23][cH:24][cH:25]1.[CH3:1][S:2](=[O:3])(=[O:4])[NH:5][CH2:6][CH2:7][c:8]1[cH:9][cH:10][c:11]2[cH:12][c:13]([O:14][CH2:15][CH2:16][NH2:17])[cH:26][cH:27][c:28]2[cH:29]1>CCN(CC)CC.ClCCl>[CH3:1][S:2](=[O:3])(=[O:4])[NH:5][CH2:6][CH2:7][c:8]1[cH:9][cH:10][c:11]2[cH:12][c:13]([O:14][CH2:15][CH2:16][NH:17][C:18](=[O:19])[c:20]3[cH:21][cH:22][cH:23][cH:24][cH:25]3)[cH:26][cH:27][c:28]2[cH:29]1\"}",
"molecule": {
"id": "yday6g779alo1elfcda12djh",
"inchikey": "GWEOZUDNOOBNPB-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)NCCc1ccc2cc(OCCNC(=O)c3ccccc3)ccc2c1"
},
"children": [
{
"id": "cmisc048m00va3oddelw0exsz",
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"moleculeId": "j1fahm2wwjkyjwtswb00l88f",
"parentId": "cmisc048m00v93oddeefatuaa",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20040147612A1;0420;176943\",\"rsmi\":\"[CH3:1][S:2](=[O:3])(=[O:4])[NH:5][CH2:6][CH2:7][c:8]1[cH:9][c:10]2[cH:11][cH:12][c:13]([O:14][CH2:15][C:16]#[N:17])[cH:18][c:19]2[cH:20][cH:21]1>B.C1CCOC1.CO.CSC.[Na+].O>[CH3:1][S:2](=[O:3])(=[O:4])[NH:5][CH2:6][CH2:7][c:8]1[cH:9][c:10]2[cH:11][cH:12][c:13]([O:14][CH2:15][CH2:16][NH2:17])[cH:18][c:19]2[cH:20][cH:21]1\"}",
"molecule": {
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"inchikey": "AAPVXCWUDVAEKM-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)NCCc1ccc2cc(OCCN)ccc2c1"
},
"children": [
{
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"routeId": "cmisc048l00v83oddcq5o5oen",
"moleculeId": "gl47gl8dvvnzubrb1y5p777r",
"parentId": "cmisc048m00va3oddelw0exsz",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20040147612A1;0418;176942\",\"rsmi\":\"Br[CH2:15][C:16]#[N:17].[CH3:1][S:2](=[O:3])(=[O:4])[NH:5][CH2:6][CH2:7][c:8]1[cH:9][cH:10][c:11]2[cH:12][c:13]([OH:14])[cH:18][cH:19][c:20]2[cH:21]1>CC(C)=O.O=C(O)O.[K+].[K+]>[CH3:1][S:2](=[O:3])(=[O:4])[NH:5][CH2:6][CH2:7][c:8]1[cH:9][cH:10][c:11]2[cH:12][c:13]([O:14][CH2:15][C:16]#[N:17])[cH:18][cH:19][c:20]2[cH:21]1\"}",
"molecule": {
"id": "gl47gl8dvvnzubrb1y5p777r",
"inchikey": "VSCDLCLRJCTKAR-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)NCCc1ccc2cc(OCC#N)ccc2c1"
},
"children": [
{
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"parentId": "cmisc048m00vc3oddib19fzfz",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20040147612A1;0416;176941\",\"rsmi\":\"C[O:14][c:13]1[cH:12][cH:11][c:10]2[cH:9][c:8]([CH2:7][CH2:6][NH:5][S:2]([CH3:1])(=[O:3])=[O:4])[cH:18][cH:17][c:16]2[cH:15]1>BrB(Br)Br.ClCCl>[CH3:1][S:2](=[O:3])(=[O:4])[NH:5][CH2:6][CH2:7][c:8]1[cH:9][c:10]2[cH:11][cH:12][c:13]([OH:14])[cH:15][c:16]2[cH:17][cH:18]1\"}",
"molecule": {
"id": "k04au5pwojuzye6jhrewk036",
"inchikey": "BTXCJVFHJRUAPW-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)NCCc1ccc2cc(O)ccc2c1"
},
"children": [
{
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"parentId": "cmisc048m00vd3oddlos1hjql",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20040147612A1;0414;176940\",\"rsmi\":\"Cl[S:12]([CH3:13])(=[O:14])=[O:15].[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]2[cH:7][c:8]([CH2:9][CH2:10][NH2:11])[cH:16][cH:17][c:18]2[cH:19]1>C1CCOC1.CCN(CC)CC>[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]2[cH:7][c:8]([CH2:9][CH2:10][NH:11][S:12]([CH3:13])(=[O:14])=[O:15])[cH:16][cH:17][c:18]2[cH:19]1\"}",
"molecule": {
"id": "ebp07rnj5z14xwqwisfq30de",
"inchikey": "UUPOYTZQFITUPC-UHFFFAOYSA-N",
"smiles": "COc1ccc2cc(CCNS(C)(=O)=O)ccc2c1"
},
"children": [
{
"id": "cmisc048n00vg3odds1m0t53o",
"routeId": "cmisc048l00v83oddcq5o5oen",
"moleculeId": "tmgmi4fybve0418uh228rh04",
"parentId": "cmisc048m00vf3odd00upqdjz",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20040147612A1;0412;176939\",\"rsmi\":\"[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]2[cH:7][c:8]([CH2:9][C:10]#[N:11])[cH:12][cH:13][c:14]2[cH:15]1>CCO.N.[H][H].[Ni]>[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]2[cH:7][c:8]([CH2:9][CH2:10][NH2:11])[cH:12][cH:13][c:14]2[cH:15]1\"}",
"molecule": {
"id": "tmgmi4fybve0418uh228rh04",
"inchikey": "ZVFDBOOWCDSJEX-UHFFFAOYSA-N",
"smiles": "COc1ccc2cc(CCN)ccc2c1"
},
"children": [
{
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"routeId": "cmisc048l00v83oddcq5o5oen",
"moleculeId": "u5km9rrj706p5ospcg7aaozk",
"parentId": "cmisc048n00vg3odds1m0t53o",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20040147612A1;0410;176938\",\"rsmi\":\"Br[CH2:9][c:8]1[cH:7][c:6]2[cH:5][cH:4][c:3]([O:2][CH3:1])[cH:15][c:14]2[cH:13][cH:12]1.[CH:10]#[N:11]>CS(C)=O.[Na+]>[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]2[cH:7][c:8]([CH2:9][C:10]#[N:11])[cH:12][cH:13][c:14]2[cH:15]1\"}",
"molecule": {
"id": "u5km9rrj706p5ospcg7aaozk",
"inchikey": "NLQWCQWHTQUUNU-UHFFFAOYSA-N",
"smiles": "COc1ccc2cc(CC#N)ccc2c1"
},
"children": [
{
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"parentId": "cmisc048n00vi3odd1yhvqfgh",
"isLeaf": true,
"reactionHash": null,
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"metadata": null,
"molecule": {
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"inchikey": "LELOWRISYMNNSU-UHFFFAOYSA-N",
"smiles": "C#N"
},
"children": []
},
{
"id": "cmisc048n00vk3oddl2erxq9x",
"routeId": "cmisc048l00v83oddcq5o5oen",
"moleculeId": "lzriwykceppow77t0l4tflpl",
"parentId": "cmisc048n00vi3odd1yhvqfgh",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20040147612A1;0408;176937\",\"rsmi\":\"Br[Br:10].O[CH2:9][c:8]1[cH:7][cH:6][c:5]2[cH:4][c:3]([O:2][CH3:1])[cH:14][cH:13][c:12]2[cH:11]1>C1CCOC1.ClCCl.c1ccc(P(c2ccccc2)c2ccccc2)cc1>[CH3:1][O:2][c:3]1[cH:4][c:5]2[cH:6][cH:7][c:8]([CH2:9][Br:10])[cH:11][c:12]2[cH:13][cH:14]1\"}",
"molecule": {
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"inchikey": "BDQUQKLPHTYIPI-UHFFFAOYSA-N",
"smiles": "COc1ccc2cc(CBr)ccc2c1"
},
"children": [
{
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"molecule": {
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{
"id": "cmisc048n00vm3odd2aa1xfi7",
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"metadata": "{\"ID\":\"US20040147612A1;0406;176936\",\"rsmi\":\"O=[C:9]([c:8]1[cH:7][c:6]2[cH:5][cH:4][c:3]([O:2][CH3:1])[cH:14][c:13]2[cH:12][cH:11]1)[OH:10]>C1CCOC1.O.[Al+3].[HH].[HH].[HH].[HH].[Li+].[Na+].O>[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]2[cH:7][c:8]([CH2:9][OH:10])[cH:11][cH:12][c:13]2[cH:14]1\"}",
"molecule": {
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"smiles": "COc1ccc2cc(CO)ccc2c1"
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"children": [
{
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"molecule": {
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}
]
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]
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},
{
"id": "cmisc048n00vh3oddhp3cup5g",
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"molecule": {
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"smiles": "CS(=O)(=O)Cl"
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}
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},
{
"id": "cmisc048m00ve3oddig95vvgb",
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"molecule": {
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"smiles": "N#CCBr"
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},
{
"id": "cmisc048m00vb3oddbksmihlq",
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"molecule": {
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"smiles": "O=C(Cl)c1ccccc1"
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}
]
}
}