Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1cc(C(=O)N2CC(C)(C)OCC2C2(O)CC2)cn2nc(NCc3cccc(Cl)c3)nc12
InChiKey
APBYZEUOXWEMSY-UHFFFAOYSA-N
Route Content Hash
aab41ab20ee7857c8c7599a885017edf3114d2f7449632c34ff58e11bd8b9ec0
Route Signature
20da9dfa4221a42f70bde61f045b5f18e11fc61fae3741399b0f4ddc253bf3b2
Synthesis route with 5 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc08d203535iddi2ulacig",
"signature": "20da9dfa4221a42f70bde61f045b5f18e11fc61fae3741399b0f4ddc253bf3b2",
"contentHash": "aab41ab20ee7857c8c7599a885017edf3114d2f7449632c34ff58e11bd8b9ec0",
"length": 5,
"isConvergent": true
},
"target": {
"id": "cmisc08d203525iddgjg9l7gw",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-00299",
"moleculeId": "ibi8fzamdeo5quv4de8340da",
"routeLength": 5,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "ibi8fzamdeo5quv4de8340da",
"inchikey": "APBYZEUOXWEMSY-UHFFFAOYSA-N",
"smiles": "COc1cc(C(=O)N2CC(C)(C)OCC2C2(O)CC2)cn2nc(NCc3cccc(Cl)c3)nc12"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc08d303545iddmyb1rfz3",
"routeId": "cmisc08d203535iddi2ulacig",
"moleculeId": "ibi8fzamdeo5quv4de8340da",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160108039A1;1954;1866394\",\"rsmi\":\"O[C:6]([c:5]1[cH:4][c:3]([O:2][CH3:1])[c:34]2[n:21]([cH:20]1)[n:22][c:23]([NH:24][CH2:25][c:26]1[cH:27][c:28]([Cl:29])[cH:30][cH:31][cH:32]1)[n:33]2)=[O:7].[NH:8]1[CH2:9][C:10]([CH3:11])([CH3:12])[O:13][CH2:14][CH:15]1[C:16]1([OH:17])[CH2:18][CH2:19]1>CCN(C(C)C)C(C)C.CN(C)C(On1nnc2cccnc21)=[N+](C)C.CN(C)C=O.F[PH](F)(F)(F)(F)F>[CH3:1][O:2][c:3]1[cH:4][c:5]([C:6](=[O:7])[N:8]2[CH2:9][C:10]([CH3:11])([CH3:12])[O:13][CH2:14][CH:15]2[C:16]2([OH:17])[CH2:18][CH2:19]2)[cH:20][n:21]2[n:22][c:23]([NH:24][CH2:25][c:26]3[cH:27][c:28]([Cl:29])[cH:30][cH:31][cH:32]3)[n:33][c:34]12\"}",
"molecule": {
"id": "ibi8fzamdeo5quv4de8340da",
"inchikey": "APBYZEUOXWEMSY-UHFFFAOYSA-N",
"smiles": "COc1cc(C(=O)N2CC(C)(C)OCC2C2(O)CC2)cn2nc(NCc3cccc(Cl)c3)nc12"
},
"children": [
{
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"routeId": "cmisc08d203535iddi2ulacig",
"moleculeId": "ge4rf3c46cisovyzm747z7ah",
"parentId": "cmisc08d303545iddmyb1rfz3",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160108039A1;1616;1866356\",\"rsmi\":\"c1ccc(C[N:5]2[CH2:4][C:2]([CH3:1])([CH3:3])[O:12][CH2:11][CH:6]2[C:7]2([OH:8])[CH2:9][CH2:10]2)cc1>CCO.O.O.[Pd+2].[Pd]>[CH3:1][C:2]1([CH3:3])[CH2:4][NH:5][CH:6]([C:7]2([OH:8])[CH2:9][CH2:10]2)[CH2:11][O:12]1\"}",
"molecule": {
"id": "ge4rf3c46cisovyzm747z7ah",
"inchikey": "CVJWXKWNOORZCI-UHFFFAOYSA-N",
"smiles": "CC1(C)CNC(C2(O)CC2)CO1"
},
"children": [
{
"id": "cmisc08d303575iddglm1hair",
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"moleculeId": "yi1yyll4wd2l75a3k1e74k2m",
"parentId": "cmisc08d303555idd38ltj0ln",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160108039A1;1606;1866355\",\"rsmi\":\"O=[C:4]1[C:2]([CH3:1])([CH3:3])[O:19][CH2:18][CH:13]([C:14]2([OH:15])[CH2:16][CH2:17]2)[N:5]1[CH2:6][c:7]1[cH:8][cH:9][cH:10][cH:11][cH:12]1>C1CCOC1.CO>[CH3:1][C:2]1([CH3:3])[CH2:4][N:5]([CH2:6][c:7]2[cH:8][cH:9][cH:10][cH:11][cH:12]2)[CH:13]([C:14]2([OH:15])[CH2:16][CH2:17]2)[CH2:18][O:19]1\"}",
"molecule": {
"id": "yi1yyll4wd2l75a3k1e74k2m",
"inchikey": "FTGAMEUICVIDPH-UHFFFAOYSA-N",
"smiles": "CC1(C)CN(Cc2ccccc2)C(C2(O)CC2)CO1"
},
"children": [
{
"id": "cmisc08d303595iddo20wdgfv",
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"moleculeId": "r6qh0th26m96s13wfr319dza",
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160108039A1;1602;1866354\",\"rsmi\":\"Br[Mg][CH2:9][CH3:10].CO[C:7]([CH:6]1[CH2:5][O:4][C:2]([CH3:1])([CH3:3])[C:19](=[O:20])[N:11]1[CH2:12][c:13]1[cH:14][cH:15][cH:16][cH:17][cH:18]1)=[O:8]>CCOCC.O=S(=O)(O)O>[CH3:1][C:2]1([CH3:3])[O:4][CH2:5][CH:6]([C:7]2([OH:8])[CH2:9][CH2:10]2)[N:11]([CH2:12][c:13]2[cH:14][cH:15][cH:16][cH:17][cH:18]2)[C:19]1=[O:20]\"}",
"molecule": {
"id": "r6qh0th26m96s13wfr319dza",
"inchikey": "CMXWOVWSLOQMDU-UHFFFAOYSA-N",
"smiles": "CC1(C)OCC(C2(O)CC2)N(Cc2ccccc2)C1=O"
},
"children": [
{
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"moleculeId": "eg5mfzti5kntx75odg6yn918",
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"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "eg5mfzti5kntx75odg6yn918",
"inchikey": "TWTWFMUQSOFTRN-UHFFFAOYSA-M",
"smiles": "C[CH2][Mg][Br]"
},
"children": []
},
{
"id": "cmisc08d4035b5idd0n7nxp3c",
"routeId": "cmisc08d203535iddi2ulacig",
"moleculeId": "oy0t10rmmm49bqb9ybo8txd0",
"parentId": "cmisc08d303595iddo20wdgfv",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160108039A1;1581;1866351\",\"rsmi\":\"O[CH3:1].[OH:2][C:3](=[O:4])[CH:5]1[CH2:6][O:7][C:8]([CH3:9])([CH3:10])[C:11](=[O:12])[N:13]1[CH2:14][c:15]1[cH:16][cH:17][cH:18][cH:19][cH:20]1>O=S(Cl)Cl>[CH3:1][O:2][C:3](=[O:4])[CH:5]1[CH2:6][O:7][C:8]([CH3:9])([CH3:10])[C:11](=[O:12])[N:13]1[CH2:14][c:15]1[cH:16][cH:17][cH:18][cH:19][cH:20]1\"}",
"molecule": {
"id": "oy0t10rmmm49bqb9ybo8txd0",
"inchikey": "ZXCZXORYDNSINV-UHFFFAOYSA-N",
"smiles": "COC(=O)C1COC(C)(C)C(=O)N1Cc1ccccc1"
},
"children": [
{
"id": "cmisc08d4035c5iddorroreaw",
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"molecule": {
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"smiles": "CC1(C)OCC(C(=O)O)N(Cc2ccccc2)C1=O"
},
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},
{
"id": "cmisc08d4035d5iddwylb8u3w",
"routeId": "cmisc08d203535iddi2ulacig",
"moleculeId": "y790ioi31weqeg9ahm6kojx2",
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"molecule": {
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"inchikey": "OKKJLVBELUTLKV-UHFFFAOYSA-N",
"smiles": "CO"
},
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}
]
}
]
}
]
}
]
},
{
"id": "cmisc08d303565iddxatnq8sb",
"routeId": "cmisc08d203535iddi2ulacig",
"moleculeId": "i2stgp9t8cadx0z8o5qcr70q",
"parentId": "cmisc08d303545iddmyb1rfz3",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160108039A1;0787;1866194\",\"rsmi\":\"CC[O:8][C:6]([c:5]1[cH:4][c:3]([O:2][CH3:1])[c:23]2[n:10]([cH:9]1)[n:11][c:12]([NH:13][CH2:14][c:15]1[cH:16][c:17]([Cl:18])[cH:19][cH:20][cH:21]1)[n:22]2)=[O:7]>C1CCOC1.C1CCOC1.Cl.O.[Li+].O>[CH3:1][O:2][c:3]1[cH:4][c:5]([C:6](=[O:7])[OH:8])[cH:9][n:10]2[n:11][c:12]([NH:13][CH2:14][c:15]3[cH:16][c:17]([Cl:18])[cH:19][cH:20][cH:21]3)[n:22][c:23]12\"}",
"molecule": {
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"inchikey": "OYLXWOSSMKRFLM-UHFFFAOYSA-N",
"smiles": "COc1cc(C(=O)O)cn2nc(NCc3cccc(Cl)c3)nc12"
},
"children": [
{
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"smiles": "CCOC(=O)c1cc(OC)c2nc(NCc3cccc(Cl)c3)nn2c1"
},
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}
]
}
]
}
}