Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cn1cc(-c2cc3nccn3c(-c3cnn(C4(CC#N)CC5(COC5)C4)c3)n2)cn1
InChiKey
CWZMCYRDDXLYLG-UHFFFAOYSA-N
Route Content Hash
902e357f46b3a23b0fe918ccc16f7e23b520f572412704238b19ac6ca5a6e788
Route Signature
79bcccc025ed928241ead59ed6750c9693c665cc5bde21dd23f9a2bfccab9ddc
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": "cmisc080501r15iddmeh5hxda",
"signature": "79bcccc025ed928241ead59ed6750c9693c665cc5bde21dd23f9a2bfccab9ddc",
"contentHash": "902e357f46b3a23b0fe918ccc16f7e23b520f572412704238b19ac6ca5a6e788",
"length": 4,
"isConvergent": true
},
"target": {
"id": "cmisc080401r05iddo16b2kfx",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-02652",
"moleculeId": "yyw4p1oi0nw4bzs4dluu2swu",
"routeLength": 4,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "yyw4p1oi0nw4bzs4dluu2swu",
"inchikey": "CWZMCYRDDXLYLG-UHFFFAOYSA-N",
"smiles": "Cn1cc(-c2cc3nccn3c(-c3cnn(C4(CC#N)CC5(COC5)C4)c3)n2)cn1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc080601r25idd7tu0l3ll",
"routeId": "cmisc080501r15iddmeh5hxda",
"moleculeId": "yyw4p1oi0nw4bzs4dluu2swu",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08962596B2;0999;1583409\",\"rsmi\":\"[C:16]1(=[CH:17][C:18]#[N:19])[CH2:20][C:21]2([CH2:22][O:23][CH2:24]2)[CH2:25]1.[CH3:1][n:2]1[cH:3][c:4](-[c:5]2[cH:6][c:7]3[n:8][cH:9][cH:10][n:11]3[c:12](-[c:13]3[cH:14][nH:15][n:26][cH:27]3)[n:28]2)[cH:29][n:30]1>C1CCC2=NCCCN2CC1.CC#N>[CH3:1][n:2]1[cH:3][c:4](-[c:5]2[cH:6][c:7]3[n:8][cH:9][cH:10][n:11]3[c:12](-[c:13]3[cH:14][n:15]([C:16]4([CH2:17][C:18]#[N:19])[CH2:20][C:21]5([CH2:22][O:23][CH2:24]5)[CH2:25]4)[n:26][cH:27]3)[n:28]2)[cH:29][n:30]1\"}",
"molecule": {
"id": "yyw4p1oi0nw4bzs4dluu2swu",
"inchikey": "CWZMCYRDDXLYLG-UHFFFAOYSA-N",
"smiles": "Cn1cc(-c2cc3nccn3c(-c3cnn(C4(CC#N)CC5(COC5)C4)c3)n2)cn1"
},
"children": [
{
"id": "cmisc080601r35idd6kz9u741",
"routeId": "cmisc080501r15iddmeh5hxda",
"moleculeId": "y3rbsad62oc2v34iqc3fl9am",
"parentId": "cmisc080601r25idd7tu0l3ll",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08962596B2;0714;1583293\",\"rsmi\":\"CC1(C)OB([c:13]2[cH:14][nH:15][n:16][cH:17]2)OC1(C)C.Cl[c:12]1[n:11]2[c:7]([cH:6][c:5](-[c:4]3[cH:3][n:2]([CH3:1])[n:20][cH:19]3)[n:18]1)[n:8][cH:9][cH:10]2>COCCOC.O.O=C(O)O.[K+].[K+].c1ccc([PH](c2ccccc2)(c2ccccc2)[Pd]([PH](c2ccccc2)(c2ccccc2)c2ccccc2)([PH](c2ccccc2)(c2ccccc2)c2ccccc2)[PH](c2ccccc2)(c2ccccc2)c2ccccc2)cc1>[CH3:1][n:2]1[cH:3][c:4](-[c:5]2[cH:6][c:7]3[n:8][cH:9][cH:10][n:11]3[c:12](-[c:13]3[cH:14][nH:15][n:16][cH:17]3)[n:18]2)[cH:19][n:20]1\"}",
"molecule": {
"id": "y3rbsad62oc2v34iqc3fl9am",
"inchikey": "JAZNQCLYKJCNEB-UHFFFAOYSA-N",
"smiles": "Cn1cc(-c2cc3nccn3c(-c3cn[nH]c3)n2)cn1"
},
"children": [
{
"id": "cmisc080601r55iddr5f3cfp9",
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"moleculeId": "y0qygrv67xz59t2kwqgeeuuq",
"parentId": "cmisc080601r35idd6kz9u741",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "y0qygrv67xz59t2kwqgeeuuq",
"inchikey": "TVOJIBGZFYMWDT-UHFFFAOYSA-N",
"smiles": "CC1(C)OB(c2cn[nH]c2)OC1(C)C"
},
"children": []
},
{
"id": "cmisc080601r65idd3121wn8a",
"routeId": "cmisc080501r15iddmeh5hxda",
"moleculeId": "manzvdu1880v94go624b6eq4",
"parentId": "cmisc080601r35idd6kz9u741",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08962596B2;0712;1583292\",\"rsmi\":\"O=P(Cl)(Cl)[Cl:13].O=[c:12]1[n:11]2[c:7]([cH:6][c:5](-[c:4]3[cH:3][n:2]([CH3:1])[n:16][cH:15]3)[nH:14]1)[n:8][cH:9][cH:10]2>CCN(C(C)C)C(C)C.CCN(C(C)C)C(C)C.CCOC(C)=O.CO.ClCCl>[CH3:1][n:2]1[cH:3][c:4](-[c:5]2[cH:6][c:7]3[n:8][cH:9][cH:10][n:11]3[c:12]([Cl:13])[n:14]2)[cH:15][n:16]1\"}",
"molecule": {
"id": "manzvdu1880v94go624b6eq4",
"inchikey": "CBUBGDTWTQZLKI-UHFFFAOYSA-N",
"smiles": "Cn1cc(-c2cc3nccn3c(Cl)n2)cn1"
},
"children": [
{
"id": "cmisc080701r95iddplpvto6x",
"routeId": "cmisc080501r15iddmeh5hxda",
"moleculeId": "tc353kj5nduovzvx9ufkh47l",
"parentId": "cmisc080601r65idd3121wn8a",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08962596B2;0710;1583291\",\"rsmi\":\"CC1(C)OB([c:4]2[cH:3][n:2]([CH3:1])[n:16][cH:15]2)OC1(C)C.Cl[c:5]1[cH:6][c:7]2[n:8][cH:9][cH:10][n:11]2[c:12](=[O:13])[nH:14]1>CC(C)O.CC(C)c1cc(C(C)C)c(-c2ccccc2P(C2CCCCC2)C2CCCCC2)c(C(C)C)c1.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.O=C(/C=C/c1ccccc1)/C=C/c1ccccc1.O=P(O)(O)O.[K+].[K+].[K+].[Pd].[Pd]>[CH3:1][n:2]1[cH:3][c:4](-[c:5]2[cH:6][c:7]3[n:8][cH:9][cH:10][n:11]3[c:12](=[O:13])[nH:14]2)[cH:15][n:16]1\"}",
"molecule": {
"id": "tc353kj5nduovzvx9ufkh47l",
"inchikey": "FMKMDJDCGLADOP-UHFFFAOYSA-N",
"smiles": "Cn1cc(-c2cc3nccn3c(=O)[nH]2)cn1"
},
"children": [
{
"id": "cmisc080701rb5iddftt0g5en",
"routeId": "cmisc080501r15iddmeh5hxda",
"moleculeId": "rybh8v5j44gesxkqk64wvuz5",
"parentId": "cmisc080701r95iddplpvto6x",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "UCNGGGYMLHAMJG-UHFFFAOYSA-N",
"smiles": "Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1"
},
"children": []
},
{
"id": "cmisc080701rc5iddblsfm37e",
"routeId": "cmisc080501r15iddmeh5hxda",
"moleculeId": "y4i7szt2y23xaz6jesjaasrc",
"parentId": "cmisc080701r95iddplpvto6x",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "y4i7szt2y23xaz6jesjaasrc",
"inchikey": "MORDDYJPVSRHAG-UHFFFAOYSA-N",
"smiles": "O=c1[nH]c(Cl)cc2nccn12"
},
"children": []
}
]
},
{
"id": "cmisc080701ra5idduoz359gv",
"routeId": "cmisc080501r15iddmeh5hxda",
"moleculeId": "q8nnro3bc3o13al7hln0cdqd",
"parentId": "cmisc080601r65idd3121wn8a",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "q8nnro3bc3o13al7hln0cdqd",
"inchikey": "XHXFXVLFKHQFAL-UHFFFAOYSA-N",
"smiles": "O=P(Cl)(Cl)Cl"
},
"children": []
}
]
}
]
},
{
"id": "cmisc080601r45idd63zqj2hf",
"routeId": "cmisc080501r15iddmeh5hxda",
"moleculeId": "qm3lmgqvhcs9oyn5flqlhmnt",
"parentId": "cmisc080601r25idd7tu0l3ll",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08962596B2;0998;1583408\",\"rsmi\":\"CCOP(=O)(OCC)[CH2:3][C:2]#[N:1].O=[C:4]1[CH2:5][C:6]2([CH2:7][O:8][CH2:9]2)[CH2:10]1>C1CCOC1.CC(C)(C)O.[K+]>[N:1]#[C:2][CH:3]=[C:4]1[CH2:5][C:6]2([CH2:7][O:8][CH2:9]2)[CH2:10]1\"}",
"molecule": {
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"inchikey": "XYCFQQUAIAXFMX-UHFFFAOYSA-N",
"smiles": "N#CC=C1CC2(COC2)C1"
},
"children": [
{
"id": "cmisc080601r75iddwc32riy8",
"routeId": "cmisc080501r15iddmeh5hxda",
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"parentId": "cmisc080601r45idd63zqj2hf",
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"molecule": {
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"smiles": "CCOP(=O)(CC#N)OCC"
},
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},
{
"id": "cmisc080701r85iddcgqlne9e",
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"reactionHash": null,
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"molecule": {
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"smiles": "O=C1CC2(COC2)C1"
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}
]
}
]
}
}