Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=C(Nc1cnc(Br)cn1)[C@H](CC1CCCC1)N1Cc2c(cccc2C(F)(F)F)C1=O
InChiKey
OKVIXLORDPHPDZ-INIZCTEOSA-N
Route Content Hash
97f3d766b617a426ebca0eb81049ce16e2f209455960d54caecf4255434c2c9d
Route Signature
9951c92a14c48e17c180c928e721a4f57a8d369046b327e4e61245e7a8442fce
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": "cmisbzx1f01enzfddb2hdrs04",
"signature": "9951c92a14c48e17c180c928e721a4f57a8d369046b327e4e61245e7a8442fce",
"contentHash": "97f3d766b617a426ebca0eb81049ce16e2f209455960d54caecf4255434c2c9d",
"length": 5,
"isConvergent": true
},
"target": {
"id": "cmisc0g1n01wfboddvitr8obi",
"benchmarkSetId": "cmisc0flu0000boddjstwifeo",
"targetId": "n5-04165",
"moleculeId": "e1gferj0942re6psl76vflk9",
"routeLength": 5,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "e1gferj0942re6psl76vflk9",
"inchikey": "OKVIXLORDPHPDZ-INIZCTEOSA-N",
"smiles": "O=C(Nc1cnc(Br)cn1)[C@H](CC1CCCC1)N1Cc2c(cccc2C(F)(F)F)C1=O"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 6
},
"rootNode": {
"id": "cmisbzx1g01eozfddtm0pxcvt",
"routeId": "cmisbzx1f01enzfddb2hdrs04",
"moleculeId": "e1gferj0942re6psl76vflk9",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08697705B2;0227;1447931\",\"rsmi\":\"O[C:2](=[O:1])[C@H:11]([CH2:12][CH:13]1[CH2:14][CH2:15][CH2:16][CH2:17]1)[N:18]1[CH2:19][c:20]2[c:21]([C:22]([F:23])([F:24])[F:25])[cH:26][cH:27][cH:28][c:29]2[C:30]1=[O:31].[NH2:3][c:4]1[n:5][cH:6][c:7]([Br:8])[n:9][cH:10]1>CN(C)C=O.Cc1cccc(C)n1.ClCCl.O=C(Cl)C(=O)Cl>[O:1]=[C:2]([NH:3][c:4]1[n:5][cH:6][c:7]([Br:8])[n:9][cH:10]1)[C@H:11]([CH2:12][CH:13]1[CH2:14][CH2:15][CH2:16][CH2:17]1)[N:18]1[CH2:19][c:20]2[c:21]([C:22]([F:23])([F:24])[F:25])[cH:26][cH:27][cH:28][c:29]2[C:30]1=[O:31]\"}",
"molecule": {
"id": "e1gferj0942re6psl76vflk9",
"inchikey": "OKVIXLORDPHPDZ-INIZCTEOSA-N",
"smiles": "O=C(Nc1cnc(Br)cn1)[C@H](CC1CCCC1)N1Cc2c(cccc2C(F)(F)F)C1=O"
},
"children": [
{
"id": "cmisbzx1g01epzfdd1lzmc6v1",
"routeId": "cmisbzx1f01enzfddb2hdrs04",
"moleculeId": "txpcrbtmox2srx2wh3cmlwmz",
"parentId": "cmisbzx1g01eozfddtm0pxcvt",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "txpcrbtmox2srx2wh3cmlwmz",
"inchikey": "KRRTXVSBTPCDOS-UHFFFAOYSA-N",
"smiles": "Nc1cnc(Br)cn1"
},
"children": []
},
{
"id": "cmisbzx1g01eqzfddrhoyiud0",
"routeId": "cmisbzx1f01enzfddb2hdrs04",
"moleculeId": "c62kxjvs95jgoyrtxlvv0ozn",
"parentId": "cmisbzx1g01eozfddtm0pxcvt",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08697705B2;0191;1447911\",\"rsmi\":\"C[O:3][C:2](=[O:1])[C@H:4]([CH2:5][CH:6]1[CH2:7][CH2:8][CH2:9][CH2:10]1)[N:11]1[CH2:12][c:13]2[c:14]([C:15]([F:16])([F:17])[F:18])[cH:19][cH:20][cH:21][c:22]2[C:23]1=[O:24]>C1CCOC1.Cl.O.O.[Li+].O>[O:1]=[C:2]([OH:3])[C@H:4]([CH2:5][CH:6]1[CH2:7][CH2:8][CH2:9][CH2:10]1)[N:11]1[CH2:12][c:13]2[c:14]([C:15]([F:16])([F:17])[F:18])[cH:19][cH:20][cH:21][c:22]2[C:23]1=[O:24]\"}",
"molecule": {
"id": "c62kxjvs95jgoyrtxlvv0ozn",
"inchikey": "GLHYEOSZBKZCOO-AWEZNQCLSA-N",
"smiles": "O=C(O)[C@H](CC1CCCC1)N1Cc2c(cccc2C(F)(F)F)C1=O"
},
"children": [
{
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"moleculeId": "t3nrue0qfwdacruvy50tgjc5",
"parentId": "cmisbzx1g01eqzfddrhoyiud0",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08697705B2;0190;1447910\",\"rsmi\":\"CO[C:24]([c:23]1[c:14]([CH2:13]Br)[c:15]([C:16]([F:17])([F:18])[F:19])[cH:20][cH:21][cH:22]1)=[O:25].[CH3:1][O:2][C:3](=[O:4])[C@H:5]([CH2:6][CH:7]1[CH2:8][CH2:9][CH2:10][CH2:11]1)[NH2:12]>CC#N.CCN(CC)CC.O>[CH3:1][O:2][C:3](=[O:4])[C@H:5]([CH2:6][CH:7]1[CH2:8][CH2:9][CH2:10][CH2:11]1)[N:12]1[CH2:13][c:14]2[c:15]([C:16]([F:17])([F:18])[F:19])[cH:20][cH:21][cH:22][c:23]2[C:24]1=[O:25]\"}",
"molecule": {
"id": "t3nrue0qfwdacruvy50tgjc5",
"inchikey": "YYDZFNIBUICQOH-HNNXBMFYSA-N",
"smiles": "COC(=O)[C@H](CC1CCCC1)N1Cc2c(cccc2C(F)(F)F)C1=O"
},
"children": [
{
"id": "cmisbzx1g01eszfddsllwgop9",
"routeId": "cmisbzx1f01enzfddb2hdrs04",
"moleculeId": "chduovyjp51a4h8ox1mr4jac",
"parentId": "cmisbzx1g01erzfddqxg33v39",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08697705B2;0189;1447909\",\"rsmi\":\"O[C:3](=[O:4])[C@@H:5]([NH2:6])[CH2:7][CH:8]1[CH2:9][CH2:10][CH2:11][CH2:12]1.[CH3:1][OH:2]>Cl>[CH3:1][O:2][C:3](=[O:4])[C@@H:5]([NH2:6])[CH2:7][CH:8]1[CH2:9][CH2:10][CH2:11][CH2:12]1\"}",
"molecule": {
"id": "chduovyjp51a4h8ox1mr4jac",
"inchikey": "RZAFJDYKEFALQU-QMMMGPOBSA-N",
"smiles": "COC(=O)[C@@H](N)CC1CCCC1"
},
"children": [
{
"id": "cmisbzx1h01euzfdd3735wjg1",
"routeId": "cmisbzx1f01enzfddb2hdrs04",
"moleculeId": "y790ioi31weqeg9ahm6kojx2",
"parentId": "cmisbzx1g01eszfddsllwgop9",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "y790ioi31weqeg9ahm6kojx2",
"inchikey": "OKKJLVBELUTLKV-UHFFFAOYSA-N",
"smiles": "CO"
},
"children": []
},
{
"id": "cmisbzx1h01evzfddinxlgdlz",
"routeId": "cmisbzx1f01enzfddb2hdrs04",
"moleculeId": "vo98jqc4mhd4qskwlfe4csyd",
"parentId": "cmisbzx1g01eszfddsllwgop9",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "KDYAKYRBGLKMAK-ZETCQYMHSA-N",
"smiles": "N[C@@H](CC1CCCC1)C(=O)O"
},
"children": []
}
]
},
{
"id": "cmisbzx1g01etzfddf0ravq2k",
"routeId": "cmisbzx1f01enzfddb2hdrs04",
"moleculeId": "c4ld0jxwdenacwhy510ecw3w",
"parentId": "cmisbzx1g01erzfddqxg33v39",
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"template": null,
"metadata": "{\"ID\":\"US08697705B2;0188;1447908\",\"rsmi\":\"O=C1CCC(=O)N1[Br:8].[CH3:1][O:2][C:3](=[O:4])[c:5]1[c:6]([CH3:7])[c:9]([C:10]([F:11])([F:12])[F:13])[cH:14][cH:15][cH:16]1>CCCCCC.CCOC(C)=O.O=C(OOC(=O)c1ccccc1)c1ccccc1.c1ccccc1>[CH3:1][O:2][C:3](=[O:4])[c:5]1[c:6]([CH2:7][Br:8])[c:9]([C:10]([F:11])([F:12])[F:13])[cH:14][cH:15][cH:16]1\"}",
"molecule": {
"id": "c4ld0jxwdenacwhy510ecw3w",
"inchikey": "DFYWLNAELNNBMC-UHFFFAOYSA-N",
"smiles": "COC(=O)c1cccc(C(F)(F)F)c1CBr"
},
"children": [
{
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"metadata": "{\"ID\":\"US08697705B2;0187;1447907\",\"rsmi\":\"O[C:3](=[O:4])[c:5]1[c:6]([CH3:7])[c:8]([C:9]([F:10])([F:11])[F:12])[cH:13][cH:14][cH:15]1.[CH3:1][OH:2]>O=S(=O)(O)O>[CH3:1][O:2][C:3](=[O:4])[c:5]1[c:6]([CH3:7])[c:8]([C:9]([F:10])([F:11])[F:12])[cH:13][cH:14][cH:15]1\"}",
"molecule": {
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"smiles": "COC(=O)c1cccc(C(F)(F)F)c1C"
},
"children": [
{
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"molecule": {
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"smiles": "CO"
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{
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},
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}
]
},
{
"id": "cmisbzx1h01exzfdddkvsv5r1",
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"molecule": {
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"smiles": "O=C1CCC(=O)N1Br"
},
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}
]
}
]
}
]
}
]
}
}