Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1c(C=C2C(=O)Nc3ncnc(Nc4ccc(F)c(Cl)c4)c32)[nH]c2c1C(=O)N(CCN(C)C)CC2
InChiKey
XQWGSEYGOOJGBO-UHFFFAOYSA-N
Route Content Hash
49e1427dad652c3d5778d9ece8693de77f7091a9b18499345a9595fc3d0ddc1d
Route Signature
eededdf3a51107b34aedf8c5b3a6ff8198967f08277b23a0b687e958698a90d8
Synthesis route with 7 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0ayt043y7qddvsoqffy9",
"signature": "eededdf3a51107b34aedf8c5b3a6ff8198967f08277b23a0b687e958698a90d8",
"contentHash": "49e1427dad652c3d5778d9ece8693de77f7091a9b18499345a9595fc3d0ddc1d",
"length": 7,
"isConvergent": false
},
"target": {
"id": "cmisc0ayt043x7qddfkzymggo",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-00422",
"moleculeId": "fnr9k1iga26ycev43qphvvje",
"routeLength": 7,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "fnr9k1iga26ycev43qphvvje",
"inchikey": "XQWGSEYGOOJGBO-UHFFFAOYSA-N",
"smiles": "Cc1c(C=C2C(=O)Nc3ncnc(Nc4ccc(F)c(Cl)c4)c32)[nH]c2c1C(=O)N(CCN(C)C)CC2"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0ayu043z7qdd4laxph6y",
"routeId": "cmisc0ayt043y7qddvsoqffy9",
"moleculeId": "fnr9k1iga26ycev43qphvvje",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100004239A1;0766;817984\",\"rsmi\":\"O=[CH:4][c:3]1[c:2]([CH3:1])[c:26]2[c:25]([nH:24]1)[CH2:36][CH2:35][N:29]([CH2:30][CH2:31][N:32]([CH3:33])[CH3:34])[C:27]2=[O:28].[CH2:5]1[C:6](=[O:7])[NH:8][c:9]2[c:10]1[c:11]([NH:12][c:13]1[cH:14][c:15]([Cl:16])[c:17]([F:18])[cH:19][cH:20]1)[n:21][cH:22][n:23]2>>[CH3:1][c:2]1[c:3]([CH:4]=[C:5]2[C:6](=[O:7])[NH:8][c:9]3[c:10]2[c:11]([NH:12][c:13]2[cH:14][c:15]([Cl:16])[c:17]([F:18])[cH:19][cH:20]2)[n:21][cH:22][n:23]3)[nH:24][c:25]2[c:26]1[C:27](=[O:28])[N:29]([CH2:30][CH2:31][N:32]([CH3:33])[CH3:34])[CH2:35][CH2:36]2\"}",
"molecule": {
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"inchikey": "XQWGSEYGOOJGBO-UHFFFAOYSA-N",
"smiles": "Cc1c(C=C2C(=O)Nc3ncnc(Nc4ccc(F)c(Cl)c4)c32)[nH]c2c1C(=O)N(CCN(C)C)CC2"
},
"children": [
{
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20100004239A1;0752;817980\",\"rsmi\":\"CN(C)[CH:4]=[O:5].[CH3:1][c:2]1[cH:3][nH:6][c:7]2[c:8]1[C:9](=[O:10])[N:11]([CH2:12][CH2:13][N:14]([CH3:15])[CH3:16])[CH2:17][CH2:18]2>O.O=P(Cl)(Cl)Cl.[Na+].O>[CH3:1][c:2]1[c:3]([CH:4]=[O:5])[nH:6][c:7]2[c:8]1[C:9](=[O:10])[N:11]([CH2:12][CH2:13][N:14]([CH3:15])[CH3:16])[CH2:17][CH2:18]2\"}",
"molecule": {
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"smiles": "Cc1c(C=O)[nH]c2c1C(=O)N(CCN(C)C)CC2"
},
"children": [
{
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"isLeaf": true,
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"molecule": {
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},
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},
{
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"metadata": "{\"ID\":\"US20100004239A1;0751;817979\",\"rsmi\":\"CCO[C:7]([c:6]1[c:2]([CH3:1])[cH:3][nH:4][c:5]1[CH2:16][CH2:15][NH:9][CH2:10][CH2:11][N:12]([CH3:13])[CH3:14])=[O:8]>C[Al](C)C.Cc1ccccc1.Cl.O.[Na+].O>[CH3:1][c:2]1[cH:3][nH:4][c:5]2[c:6]1[C:7](=[O:8])[N:9]([CH2:10][CH2:11][N:12]([CH3:13])[CH3:14])[CH2:15][CH2:16]2\"}",
"molecule": {
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"smiles": "Cc1c[nH]c2c1C(=O)N(CCN(C)C)CC2"
},
"children": [
{
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"metadata": "{\"ID\":\"US20100004239A1;0749;817978\",\"rsmi\":\"O=[C:9]([CH2:8][c:7]1[c:6]([C:4]([O:3][CH2:2][CH3:1])=[O:5])[c:18]([CH3:19])[cH:17][nH:16]1)[NH:10][CH2:11][CH2:12][N:13]([CH3:14])[CH3:15]>C1CCOC1.Cl.O.[Na+].O>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[c:7]([CH2:8][CH2:9][NH:10][CH2:11][CH2:12][N:13]([CH3:14])[CH3:15])[nH:16][cH:17][c:18]1[CH3:19]\"}",
"molecule": {
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"inchikey": "QJEFKUVQQFVTPN-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1c(C)c[nH]c1CCNCCN(C)C"
},
"children": [
{
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"reactionHash": null,
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"metadata": "{\"ID\":\"US20100004239A1;0747;817977\",\"rsmi\":\"O[C:9]([CH2:8][c:7]1[c:6]([C:4]([O:3][CH2:2][CH3:1])=[O:5])[c:19]([CH3:20])[cH:18][nH:17]1)=[O:10].[NH2:11][CH2:12][CH2:13][N:14]([CH3:15])[CH3:16]>CCN=C=NCCCN(C)C.CN(C)C=O.Cl.ClCCl.O.On1nnc2ccccc21>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[c:7]([CH2:8][C:9](=[O:10])[NH:11][CH2:12][CH2:13][N:14]([CH3:15])[CH3:16])[nH:17][cH:18][c:19]1[CH3:20]\"}",
"molecule": {
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"smiles": "CCOC(=O)c1c(C)c[nH]c1CC(=O)NCCN(C)C"
},
"children": [
{
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"metadata": "{\"ID\":\"US20100004239A1;0202;817819\",\"rsmi\":\"CC(C)(C)OC(=O)[c:13]1[nH:12][c:7]([CH2:8][C:9](=[O:10])[OH:11])[c:6]([C:4]([O:3][CH2:2][CH3:1])=[O:5])[c:14]1[CH3:15]>CCO.ClCCl.O=C(O)C(F)(F)F.O=C=O.[Na+].O>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[c:7]([CH2:8][C:9](=[O:10])[OH:11])[nH:12][cH:13][c:14]1[CH3:15]\"}",
"molecule": {
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"metadata": "{\"ID\":\"US20100004239A1;0201;817818\",\"rsmi\":\"CC[O:11][C:9]([CH2:8][c:7]1[c:6]([C:4]([O:3][CH2:2][CH3:1])=[O:5])[c:21]([CH3:22])[c:13]([C:14](=[O:15])[O:16][C:17]([CH3:18])([CH3:19])[CH3:20])[nH:12]1)=[O:10]>C1CCOC1.CO.[Li+].O>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[c:7]([CH2:8][C:9](=[O:10])[OH:11])[nH:12][c:13]([C:14](=[O:15])[O:16][C:17]([CH3:18])([CH3:19])[CH3:20])[c:21]1[CH3:22]\"}",
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{
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{
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}