Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CN1CCNC(CCOc2ccccc2)C1
InChiKey
YPWPJZUEILMWQV-UHFFFAOYSA-N
Route Signature
f839cbe1b7cf41ff27fcd3d4d135575071489db0e40b7f9e9cd1aeddbdc49756
Synthesis route with 6 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0atc03hf7qdd0lb9gand",
"signature": "f839cbe1b7cf41ff27fcd3d4d135575071489db0e40b7f9e9cd1aeddbdc49756",
"length": 6,
"isConvergent": false
},
"target": {
"id": "cmisc0atc03he7qdd2mhqj18u",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-00127",
"moleculeId": "ck83wax4d3yx828yifris74z",
"routeLength": 6,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "ck83wax4d3yx828yifris74z",
"inchikey": "YPWPJZUEILMWQV-UHFFFAOYSA-N",
"smiles": "CN1CCNC(CCOc2ccccc2)C1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0atd03hg7qddqqdogrhe",
"routeId": "cmisc0atc03hf7qdd0lb9gand",
"moleculeId": "ck83wax4d3yx828yifris74z",
"parentId": null,
"reactionStepId": "hnhqtc7khoow0l7h4hd55g8f",
"isLeaf": false,
"molecule": {
"id": "ck83wax4d3yx828yifris74z",
"inchikey": "YPWPJZUEILMWQV-UHFFFAOYSA-N",
"smiles": "CN1CCNC(CCOc2ccccc2)C1"
},
"reactionStep": {
"id": "hnhqtc7khoow0l7h4hd55g8f",
"reactionHash": "b293428124270e2be3ebb4e3419d423960ce3d1a1dbabf926e7d462fd15f97e0",
"template": null,
"metadata": "{\"ID\":\"US20070167457A1;0130;475251\",\"rsmi\":\"CO[C:1](=O)[N:2]1[CH2:3][CH2:4][NH:5][CH:6]([CH2:7][CH2:8][O:9][c:10]2[cH:11][cH:12][cH:13][cH:14][cH:15]2)[CH2:16]1>C1CCOC1.O.O=S(=O)(O)O.[Al+3].[HH].[HH].[HH].[HH].[Li+].[Na+].[Na+].[Na+].O>[CH3:1][N:2]1[CH2:3][CH2:4][NH:5][CH:6]([CH2:7][CH2:8][O:9][c:10]2[cH:11][cH:12][cH:13][cH:14][cH:15]2)[CH2:16]1\"}"
},
"children": [
{
"id": "cmisc0atd03hh7qddjd1yy2d6",
"routeId": "cmisc0atc03hf7qdd0lb9gand",
"moleculeId": "qpof254wj6tu81b3ng3y1rja",
"parentId": "cmisc0atd03hg7qddqqdogrhe",
"reactionStepId": "z1bo5o0ozsiopnuoyaqpmanw",
"isLeaf": false,
"molecule": {
"id": "qpof254wj6tu81b3ng3y1rja",
"inchikey": "XVABPWSEMLFBSL-UHFFFAOYSA-N",
"smiles": "COC(=O)N1CCNC(CCOc2ccccc2)C1"
},
"reactionStep": {
"id": "z1bo5o0ozsiopnuoyaqpmanw",
"reactionHash": "18e3292c8e8718a4c8c8cccc11071ac5634a1e9f9ca9d4c94c0680128ee14193",
"template": null,
"metadata": "{\"ID\":\"US20070167457A1;0129;475250\",\"rsmi\":\"CC(C)(C)OC(=O)[N:8]1[CH2:7][CH2:6][N:5]([C:3]([O:2][CH3:1])=[O:4])[CH2:19][CH:9]1[CH2:10][CH2:11][O:12][c:13]1[cH:14][cH:15][cH:16][cH:17][cH:18]1>ClCCl.O=C(O)C(F)(F)F>[CH3:1][O:2][C:3](=[O:4])[N:5]1[CH2:6][CH2:7][NH:8][CH:9]([CH2:10][CH2:11][O:12][c:13]2[cH:14][cH:15][cH:16][cH:17][cH:18]2)[CH2:19]1\"}"
},
"children": [
{
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"routeId": "cmisc0atc03hf7qdd0lb9gand",
"moleculeId": "vmk8o0wsubkpp8gmuspjsz7d",
"parentId": "cmisc0atd03hh7qddjd1yy2d6",
"reactionStepId": "f5pdq1jvzs5ezyyiygdmprxo",
"isLeaf": false,
"molecule": {
"id": "vmk8o0wsubkpp8gmuspjsz7d",
"inchikey": "HVNHXNFAKWQMPH-UHFFFAOYSA-N",
"smiles": "COC(=O)N1CCN(C(=O)OC(C)(C)C)C(CCOc2ccccc2)C1"
},
"reactionStep": {
"id": "f5pdq1jvzs5ezyyiygdmprxo",
"reactionHash": "e61fb14f74c7eb30fe3adb1adde2582c877f12d1e8b192a324ebd586ec3637bc",
"template": null,
"metadata": "{\"ID\":\"US20070167457A1;0128;475249\",\"rsmi\":\"O[c:20]1[cH:21][cH:22][cH:23][cH:24][cH:25]1.[CH3:1][O:2][C:3](=[O:4])[N:5]1[CH2:6][CH2:7][N:8]([C:9](=[O:10])[O:11][C:12]([CH3:13])([CH3:14])[CH3:15])[CH:16]([CH2:17][CH2:18][OH:19])[CH2:26]1>CCOC(=O)N=NC(=O)OCC.ClCCl.c1ccc(P(c2ccccc2)c2ccccc2)cc1>[CH3:1][O:2][C:3](=[O:4])[N:5]1[CH2:6][CH2:7][N:8]([C:9](=[O:10])[O:11][C:12]([CH3:13])([CH3:14])[CH3:15])[CH:16]([CH2:17][CH2:18][O:19][c:20]2[cH:21][cH:22][cH:23][cH:24][cH:25]2)[CH2:26]1\"}"
},
"children": [
{
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"routeId": "cmisc0atc03hf7qdd0lb9gand",
"moleculeId": "fy62310yn32uz2t3u26zwd71",
"parentId": "cmisc0atd03hi7qddg1td6sow",
"reactionStepId": "aifk9150ob49w79mepyj5ljf",
"isLeaf": false,
"molecule": {
"id": "fy62310yn32uz2t3u26zwd71",
"inchikey": "DIBLMNKAVCVWEO-UHFFFAOYSA-N",
"smiles": "COC(=O)N1CCN(C(=O)OC(C)(C)C)C(CCO)C1"
},
"reactionStep": {
"id": "aifk9150ob49w79mepyj5ljf",
"reactionHash": "d14727a250c221c7350b92bc4897c130be4ddd108dd4f9bec6e7c5fddfc8f461",
"template": null,
"metadata": "{\"ID\":\"US20070167457A1;0127;475248\",\"rsmi\":\"Cl[C:3]([O:2][CH3:1])=[O:4].[NH:5]1[CH2:6][CH2:7][N:8]([C:9](=[O:10])[O:11][C:12]([CH3:13])([CH3:14])[CH3:15])[CH:16]([CH2:17][CH2:18][OH:19])[CH2:20]1>CCN(CC)CC.ClCCl>[CH3:1][O:2][C:3](=[O:4])[N:5]1[CH2:6][CH2:7][N:8]([C:9](=[O:10])[O:11][C:12]([CH3:13])([CH3:14])[CH3:15])[CH:16]([CH2:17][CH2:18][OH:19])[CH2:20]1\"}"
},
"children": [
{
"id": "cmisc0atd03hl7qddo63en8xu",
"routeId": "cmisc0atc03hf7qdd0lb9gand",
"moleculeId": "pmq0l32jscakp8rp35t0sfdc",
"parentId": "cmisc0atd03hj7qddm0eh18jp",
"reactionStepId": "q01n6j0gd1qy8jlhrh35ztb9",
"isLeaf": false,
"molecule": {
"id": "pmq0l32jscakp8rp35t0sfdc",
"inchikey": "OOZBHDCFUFVAOH-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCNCC1CCO"
},
"reactionStep": {
"id": "q01n6j0gd1qy8jlhrh35ztb9",
"reactionHash": "4f9c2ba3347c410c1040110d08234963a57eeddf1358a8ca012cb6b608861c6d",
"template": null,
"metadata": "{\"ID\":\"US20070167457A1;0126;475247\",\"rsmi\":\"c1ccc(C[N:11]2[CH2:10][CH2:9][N:8]([C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[CH:13]([CH2:14][CH2:15][OH:16])[CH2:12]2)cc1>CCO.[Pd]>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][NH:11][CH2:12][CH:13]1[CH2:14][CH2:15][OH:16]\"}"
},
"children": [
{
"id": "cmisc0ate03hn7qddkhjihqhs",
"routeId": "cmisc0atc03hf7qdd0lb9gand",
"moleculeId": "ajx49c8rr3eky7ixgf1owxlh",
"parentId": "cmisc0atd03hl7qddo63en8xu",
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"isLeaf": false,
"molecule": {
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"inchikey": "YYTFROGXRPOCQX-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCN(Cc2ccccc2)CC1CCO"
},
"reactionStep": {
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"reactionHash": "aa266b7fd1cf3d1e3ccd620a53f25f94ad78f164c22db70fc74fdc8ab6737a4e",
"template": null,
"metadata": "{\"ID\":\"US20070167457A1;0125;475246\",\"rsmi\":\"CC(C)(C)OC(=O)O[C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7].[NH:8]1[CH2:9][CH2:10][N:11]([CH2:12][c:13]2[cH:14][cH:15][cH:16][cH:17][cH:18]2)[CH2:19][CH:20]1[CH2:21][CH2:22][OH:23]>ClCCl>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][N:11]([CH2:12][c:13]2[cH:14][cH:15][cH:16][cH:17][cH:18]2)[CH2:19][CH:20]1[CH2:21][CH2:22][OH:23]\"}"
},
"children": [
{
"id": "cmisc0ate03ho7qddllle5gs4",
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"isLeaf": true,
"molecule": {
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"inchikey": "DYHSDKLCOJIUFX-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)OC(=O)OC(C)(C)C"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc0ate03hp7qddize1zm1a",
"routeId": "cmisc0atc03hf7qdd0lb9gand",
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"molecule": {
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"inchikey": "YIYKZUCYKKNQFH-UHFFFAOYSA-N",
"smiles": "OCCC1CN(Cc2ccccc2)CCN1"
},
"reactionStep": null,
"children": []
}
]
}
]
},
{
"id": "cmisc0ate03hm7qdddi2u2w4z",
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"moleculeId": "jacc2bveowej9u85f56zqnhi",
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"molecule": {
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"inchikey": "XMJHPCRAQCTCFT-UHFFFAOYSA-N",
"smiles": "COC(=O)Cl"
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}
]
},
{
"id": "cmisc0atd03hk7qdd5zfdg5v8",
"routeId": "cmisc0atc03hf7qdd0lb9gand",
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"molecule": {
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"smiles": "Oc1ccccc1"
},
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"children": []
}
]
}
]
}
]
}
}