Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCOC(=O)c1cc(C#N)c(N2CCC(S(=O)(=O)NC(=O)Cc3ccc(OC)c(C)c3)CC2)nc1C
InChiKey
IVYPBAKROSECGK-UHFFFAOYSA-N
Route Content Hash
e2145a8a3a04667ece163e8bbdb1e7058fed401f373fceac88ea3ab8cd6c2280
Route Signature
e709785efb43f400c4d937c89d4a86bd9ff1f08d47b692d4ca3b9201c8a77767
Synthesis route with 4 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzwvd00qhzfddejv0lt95",
"signature": "e709785efb43f400c4d937c89d4a86bd9ff1f08d47b692d4ca3b9201c8a77767",
"contentHash": "e2145a8a3a04667ece163e8bbdb1e7058fed401f373fceac88ea3ab8cd6c2280",
"length": 4,
"isConvergent": true
},
"target": {
"id": "cmisbzwvd00qgzfddra4i8jkn",
"benchmarkSetId": "cmisbzwn80000zfdd10l1xe0k",
"targetId": "n5-00491",
"moleculeId": "nkxztsw8775bmz0dxldz9l66",
"routeLength": 4,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "nkxztsw8775bmz0dxldz9l66",
"inchikey": "IVYPBAKROSECGK-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1cc(C#N)c(N2CCC(S(=O)(=O)NC(=O)Cc3ccc(OC)c(C)c3)CC2)nc1C"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzwve00qizfdd56xi1hak",
"routeId": "cmisbzwvd00qhzfddejv0lt95",
"moleculeId": "nkxztsw8775bmz0dxldz9l66",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090312368A1;0273;807650\",\"rsmi\":\"O[C:19](=[O:20])[CH2:21][c:22]1[cH:23][c:24]([CH3:25])[c:26]([O:27][CH3:28])[cH:29][cH:30]1.[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[c:7]([CH3:8])[n:9][c:10]([N:11]2[CH2:12][CH2:13][CH:14]([S:15](=[O:16])(=[O:17])[NH2:18])[CH2:31][CH2:32]2)[c:33]([C:34]#[N:35])[cH:36]1>CCN(C(C)C)C(C)C.CN(C)C(On1nnc2ccccc21)=[N+](C)C.CN(C)c1ccncc1.ClCCl.F[B-](F)(F)F.O=C(O)O.[Na+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[c:7]([CH3:8])[n:9][c:10]([N:11]2[CH2:12][CH2:13][CH:14]([S:15](=[O:16])(=[O:17])[NH:18][C:19](=[O:20])[CH2:21][c:22]3[cH:23][c:24]([CH3:25])[c:26]([O:27][CH3:28])[cH:29][cH:30]3)[CH2:31][CH2:32]2)[c:33]([C:34]#[N:35])[cH:36]1\"}",
"molecule": {
"id": "nkxztsw8775bmz0dxldz9l66",
"inchikey": "IVYPBAKROSECGK-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1cc(C#N)c(N2CCC(S(=O)(=O)NC(=O)Cc3ccc(OC)c(C)c3)CC2)nc1C"
},
"children": [
{
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"isLeaf": false,
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"template": null,
"metadata": "{\"ID\":\"US20090312368A1;0255;807642\",\"rsmi\":\"Cl[c:10]1[n:9][c:7]([CH3:8])[c:6]([C:4]([O:3][CH2:2][CH3:1])=[O:5])[cH:24][c:21]1[C:22]#[N:23].[NH:11]1[CH2:12][CH2:13][CH:14]([S:15]([NH2:16])(=[O:17])=[O:18])[CH2:19][CH2:20]1>CCN(C(C)C)C(C)C.CCO.O.O=C(O)O.[Na+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[c:7]([CH3:8])[n:9][c:10]([N:11]2[CH2:12][CH2:13][CH:14]([S:15]([NH2:16])(=[O:17])=[O:18])[CH2:19][CH2:20]2)[c:21]([C:22]#[N:23])[cH:24]1\"}",
"molecule": {
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"smiles": "CCOC(=O)c1cc(C#N)c(N2CCC(S(N)(=O)=O)CC2)nc1C"
},
"children": [
{
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"metadata": "{\"ID\":\"US20090312368A1;0249;807639\",\"rsmi\":\"O=P(Cl)(Cl)[Cl:11].O=[c:10]1[nH:9][c:7]([CH3:8])[c:6]([C:4]([O:3][CH2:2][CH3:1])=[O:5])[cH:15][c:12]1[C:13]#[N:14]>>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[c:7]([CH3:8])[n:9][c:10]([Cl:11])[c:12]([C:13]#[N:14])[cH:15]1\"}",
"molecule": {
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},
"children": [
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"metadata": "{\"ID\":\"US20090312368A1;0247;807638\",\"rsmi\":\"CN(C)[CH:15]=[C:6]([C:4]([O:3][CH2:2][CH3:1])=[O:5])[C:7](=O)[CH3:8].[NH2:9][C:10](=[O:11])[CH2:12][C:13]#[N:14]>C1CCOC1.CC(=O)O.Cl.[HH].[Na+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[c:7]([CH3:8])[nH:9][c:10](=[O:11])[c:12]([C:13]#[N:14])[cH:15]1\"}",
"molecule": {
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"smiles": "CCOC(=O)c1cc(C#N)c(O)nc1C"
},
"children": [
{
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"moleculeId": "bv32ikust6vcggf6g0zujrb8",
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"isLeaf": true,
"reactionHash": null,
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"molecule": {
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"inchikey": "LQSOVGAUOHMPLK-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C(=CN(C)C)C(C)=O"
},
"children": []
},
{
"id": "cmisbzwvf00qrzfddt3nsy0s9",
"routeId": "cmisbzwvd00qhzfddejv0lt95",
"moleculeId": "hgbk9o5u9p2a2lqohk3z8td5",
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"smiles": "N#CCC(=N)O"
},
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}
]
},
{
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"molecule": {
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"smiles": "O=P(Cl)(Cl)Cl"
},
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},
{
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"template": null,
"metadata": "{\"ID\":\"US20090312368A1;0253;807641\",\"rsmi\":\"O=C(OCc1ccccc1)[N:8]1[CH2:7][CH2:6][CH:5]([S:2]([NH2:1])(=[O:3])=[O:4])[CH2:10][CH2:9]1>CO.O.O.[Pd+2]>[NH2:1][S:2](=[O:3])(=[O:4])[CH:5]1[CH2:6][CH2:7][NH:8][CH2:9][CH2:10]1\"}",
"molecule": {
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"inchikey": "SMXMELMJCICPJG-UHFFFAOYSA-N",
"smiles": "NS(=O)(=O)C1CCNCC1"
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{
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"metadata": "{\"ID\":\"US20090312368A1;0251;807640\",\"rsmi\":\"Cl[S:2](=[O:3])(=[O:4])[CH:5]1[CH2:6][CH2:7][N:8]([C:9](=[O:10])[O:11][CH2:12][c:13]2[cH:14][cH:15][cH:16][cH:17][cH:18]2)[CH2:19][CH2:20]1.[NH3:1]>C1CCOC1>[NH2:1][S:2](=[O:3])(=[O:4])[CH:5]1[CH2:6][CH2:7][N:8]([C:9](=[O:10])[O:11][CH2:12][c:13]2[cH:14][cH:15][cH:16][cH:17][cH:18]2)[CH2:19][CH2:20]1\"}",
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{
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}
}