Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCc1c(NC(=S)NCCN)ccc2ocnc12
InChiKey
BOTATBVDXIPEQD-UHFFFAOYSA-N
Route Signature
87f8d1ff0fdbb0805776fb1dcedad08e5804508ffe8162ea14ca363cb81e12bd
Synthesis route with 9 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc049e00yt3oddajof2iyn",
"signature": "87f8d1ff0fdbb0805776fb1dcedad08e5804508ffe8162ea14ca363cb81e12bd",
"length": 9,
"isConvergent": false
},
"target": {
"id": "cmisc049e00ys3oddd7qylx59",
"benchmarkSetId": "cmisc03z600003oddt8xnrkvq",
"targetId": "n5-00172",
"moleculeId": "kp0llkj00plnbalhwoxg2wca",
"routeLength": 9,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "kp0llkj00plnbalhwoxg2wca",
"inchikey": "BOTATBVDXIPEQD-UHFFFAOYSA-N",
"smiles": "CCc1c(NC(=S)NCCN)ccc2ocnc12"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc049g00yu3odd2ko8trfb",
"routeId": "cmisc049e00yt3oddajof2iyn",
"moleculeId": "kp0llkj00plnbalhwoxg2wca",
"parentId": null,
"reactionStepId": "a8of320e64td21qboxi4q8zh",
"isLeaf": false,
"molecule": {
"id": "kp0llkj00plnbalhwoxg2wca",
"inchikey": "BOTATBVDXIPEQD-UHFFFAOYSA-N",
"smiles": "CCc1c(NC(=S)NCCN)ccc2ocnc12"
},
"reactionStep": {
"id": "a8of320e64td21qboxi4q8zh",
"reactionHash": "fc25eb3cc4e765af3cdabae14d6997aa986e90f79e616f74b5c5e8800a9137b8",
"template": null,
"metadata": "{\"ID\":\"US06110952;;481957\",\"rsmi\":\"[CH3:1][CH2:2][c:3]1[c:4]([N:5]=[C:6]=[S:7])[cH:12][cH:13][c:14]2[c:15]1[n:16][cH:17][o:18]2.[NH2:8][CH2:9][CH2:10][NH2:11]>Cc1ccccc1>[CH3:1][CH2:2][c:3]1[c:4]([NH:5][C:6](=[S:7])[NH:8][CH2:9][CH2:10][NH2:11])[cH:12][cH:13][c:14]2[c:15]1[n:16][cH:17][o:18]2\"}"
},
"children": [
{
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"routeId": "cmisc049e00yt3oddajof2iyn",
"moleculeId": "nsicy4jagcdueav3dsmvc8zl",
"parentId": "cmisc049g00yu3odd2ko8trfb",
"reactionStepId": "qr8lph6h2jjcttgqdqo40db0",
"isLeaf": false,
"molecule": {
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"inchikey": "QSDCXPZKZWBTBC-UHFFFAOYSA-N",
"smiles": "CCc1c(N=C=S)ccc2ocnc12"
},
"reactionStep": {
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"reactionHash": "ce396a6bfb5b9a5f9d33b9c59cf68f1bf3f23041e7be36a5335fe11116342131",
"template": null,
"metadata": "{\"ID\":\"US06110952;;481956\",\"rsmi\":\"[CH3:1][CH2:2][c:3]1[c:4]([NH2:5])[cH:8][cH:9][c:10]2[c:11]1[n:12][cH:13][o:14]2.c1ccc(O[C:6](Oc2ccccn2)=[S:7])nc1>ClCCl>[CH3:1][CH2:2][c:3]1[c:4]([N:5]=[C:6]=[S:7])[cH:8][cH:9][c:10]2[c:11]1[n:12][cH:13][o:14]2\"}"
},
"children": [
{
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"parentId": "cmisc049g00yv3oddujq9tf2u",
"reactionStepId": "hh831bo7k4ksoug35fpdgokz",
"isLeaf": false,
"molecule": {
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"inchikey": "JATKUHHROMUUBS-UHFFFAOYSA-N",
"smiles": "CCc1c(N)ccc2ocnc12"
},
"reactionStep": {
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"reactionHash": "cf20f946bc096a3798db44f0e81acd478372d144e7335b6b7ebaaab594f5a5c6",
"template": null,
"metadata": "{\"ID\":\"US06110952;;481955\",\"rsmi\":\"O=C(C(F)(F)F)[NH:5][c:4]1[c:3]([CH2:2][CH3:1])[c:9]2[c:8]([cH:7][cH:6]1)[o:12][cH:11][n:10]2>CCOC(C)=O.CO.O.O=C(O)O.[K+].[K+]>[CH3:1][CH2:2][c:3]1[c:4]([NH2:5])[cH:6][cH:7][c:8]2[c:9]1[n:10][cH:11][o:12]2\"}"
},
"children": [
{
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"routeId": "cmisc049e00yt3oddajof2iyn",
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"parentId": "cmisc049g00yx3odd3btqtmaj",
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"isLeaf": false,
"molecule": {
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"inchikey": "KQUQIGONUQSYDX-UHFFFAOYSA-N",
"smiles": "CCc1c(NC(=O)C(F)(F)F)ccc2ocnc12"
},
"reactionStep": {
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"reactionHash": "57a219038ae625850701c46b5fc226bf6b148a6376b6dd4f7da30ff00bac1acc",
"template": null,
"metadata": "{\"ID\":\"US06110952;;481954\",\"rsmi\":\"CCO[CH:17](OCC)OCC.[CH3:1][CH2:2][c:3]1[c:4]([NH:5][C:6](=[O:7])[C:8]([F:9])([F:10])[F:11])[cH:12][cH:13][c:14]([OH:18])[c:15]1[NH2:16]>CO.Cl>[CH3:1][CH2:2][c:3]1[c:4]([NH:5][C:6](=[O:7])[C:8]([F:9])([F:10])[F:11])[cH:12][cH:13][c:14]2[c:15]1[n:16][cH:17][o:18]2\"}"
},
"children": [
{
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"moleculeId": "vldc024hwp2zyr0atmuxbcc9",
"parentId": "cmisc049g00yz3oddrh1hz3j5",
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"isLeaf": true,
"molecule": {
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"inchikey": "GKASDNZWUGIAMG-UHFFFAOYSA-N",
"smiles": "CCOC(OCC)OCC"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc049h00z13odd4rmkwaoy",
"routeId": "cmisc049e00yt3oddajof2iyn",
"moleculeId": "h1h07jeu02j9tgyom77eiakz",
"parentId": "cmisc049g00yz3oddrh1hz3j5",
"reactionStepId": "xonv2q8c45ze9dqyaruhcrlv",
"isLeaf": false,
"molecule": {
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"inchikey": "LTAKARCJBJKWCI-UHFFFAOYSA-N",
"smiles": "CCc1c(NC(=O)C(F)(F)F)ccc(O)c1N"
},
"reactionStep": {
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"reactionHash": "7c192e322ac0bbb8a607f706f1832e6ec47f21bec24bc0e6d8641ee65eaeb1b2",
"template": null,
"metadata": "{\"ID\":\"US06110952;;481953\",\"rsmi\":\"O=[N+:17]([O-])[c:16]1[c:3]([CH2:2][CH3:1])[c:4]([NH:5][C:6](=[O:7])[C:8]([F:9])([F:10])[F:11])[cH:12][cH:13][c:14]1[OH:15]>CO.O=C(Nc1ccccc1O)C(F)(F)F.[Pd]>[CH3:1][CH2:2][c:3]1[c:4]([NH:5][C:6](=[O:7])[C:8]([F:9])([F:10])[F:11])[cH:12][cH:13][c:14]([OH:15])[c:16]1[NH2:17]\"}"
},
"children": [
{
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"routeId": "cmisc049e00yt3oddajof2iyn",
"moleculeId": "da3afve1r85zwc76n1f0gq5f",
"parentId": "cmisc049h00z13odd4rmkwaoy",
"reactionStepId": "f1bjedpvivex5549du5sx549",
"isLeaf": false,
"molecule": {
"id": "da3afve1r85zwc76n1f0gq5f",
"inchikey": "JBMJHCSHVZNEDC-UHFFFAOYSA-N",
"smiles": "CCc1c(NC(=O)C(F)(F)F)ccc(O)c1[N+](=O)[O-]"
},
"reactionStep": {
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"template": null,
"metadata": "{\"ID\":\"US06110952;;481952\",\"rsmi\":\"C[O:15][c:14]1[cH:13][cH:12][c:4]([NH:5][C:6](=[O:7])[C:8]([F:9])([F:10])[F:11])[c:3]([CH2:2][CH3:1])[c:16]1[N+:17](=[O:18])[O-:19]>BrB(Br)Br.CO.ClCCl.O>[CH3:1][CH2:2][c:3]1[c:4]([NH:5][C:6](=[O:7])[C:8]([F:9])([F:10])[F:11])[cH:12][cH:13][c:14]([OH:15])[c:16]1[N+:17](=[O:18])[O-:19]\"}"
},
"children": [
{
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"molecule": {
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"inchikey": "DDRLTKBSMZJARP-UHFFFAOYSA-N",
"smiles": "CCc1c(NC(=O)C(F)(F)F)ccc(OC)c1[N+](=O)[O-]"
},
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"metadata": "{\"ID\":\"US06110952;;481951\",\"rsmi\":\"O=C(O[C:6](=[O:7])[C:8]([F:9])([F:10])[F:11])C(F)(F)F.[CH3:1][CH2:2][c:3]1[c:4]([NH2:5])[cH:12][cH:13][c:14]([O:15][CH3:16])[c:17]1[N+:18](=[O:19])[O-:20]>CCN(CC)CC.Cl.ClCCl>[CH3:1][CH2:2][c:3]1[c:4]([NH:5][C:6](=[O:7])[C:8]([F:9])([F:10])[F:11])[cH:12][cH:13][c:14]([O:15][CH3:16])[c:17]1[N+:18](=[O:19])[O-:20]\"}"
},
"children": [
{
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"metadata": "{\"ID\":\"US06110952;;481950\",\"rsmi\":\"O=[N+:5]([O-])[c:4]1[c:3]([CH2:2][CH3:1])[c:11]([N+:12](=[O:13])[O-:14])[c:8]([O:9][CH3:10])[cH:7][cH:6]1>CO.O=C(O)O.[Na+].[Na+]>[CH3:1][CH2:2][c:3]1[c:4]([NH2:5])[cH:6][cH:7][c:8]([O:9][CH3:10])[c:11]1[N+:12](=[O:13])[O-:14]\"}"
},
"children": [
{
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"metadata": "{\"ID\":\"US06110952;;481949\",\"rsmi\":\"O[N+:5](=[O:6])[O-:7].[CH3:1][CH2:2][c:3]1[cH:4][cH:8][cH:9][c:10]([O:11][CH3:12])[c:13]1[N+:14](=[O:15])[O-:16]>CC(=O)O.O=S(=O)(O)O>[CH3:1][CH2:2][c:3]1[c:4]([N+:5](=[O:6])[O-:7])[cH:8][cH:9][c:10]([O:11][CH3:12])[c:13]1[N+:14](=[O:15])[O-:16]\"}"
},
"children": [
{
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"smiles": "CCc1cccc(OC)c1[N+](=O)[O-]"
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{
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{
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{
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{
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"smiles": "NCCN"
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}