Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=C(O)c1c[nH]c2cc(F)c(-c3ccc(OCCO)cc3)c(F)c12
InChiKey
QWKKIHLNFWNSMF-UHFFFAOYSA-N
Route Content Hash
844ee35ed4fc4e084f8b52240d69d49348e2120127fcab96816d88d8ff01fc96
Route Signature
7a05329885a2ce37955b2a3772ab14cb8e4cbc00e2d0085284e952e2af512412
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": "cmisc07zb01o05idd880mpjpz",
"signature": "7a05329885a2ce37955b2a3772ab14cb8e4cbc00e2d0085284e952e2af512412",
"contentHash": "844ee35ed4fc4e084f8b52240d69d49348e2120127fcab96816d88d8ff01fc96",
"length": 4,
"isConvergent": true
},
"target": {
"id": "cmisc07zb01nz5idduy2hp5tp",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-02346",
"moleculeId": "xr42xusythntnxzdid6n6wkw",
"routeLength": 4,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "xr42xusythntnxzdid6n6wkw",
"inchikey": "QWKKIHLNFWNSMF-UHFFFAOYSA-N",
"smiles": "O=C(O)c1c[nH]c2cc(F)c(-c3ccc(OCCO)cc3)c(F)c12"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc07zc01o15iddg7dfuqem",
"routeId": "cmisc07zb01o05idd880mpjpz",
"moleculeId": "xr42xusythntnxzdid6n6wkw",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160016940A1;0821;1821871\",\"rsmi\":\"O[Cl+][O-:3].[O:1]=[CH:2][c:4]1[cH:5][nH:6][c:7]2[cH:8][c:9]([F:10])[c:11](-[c:12]3[cH:13][cH:14][c:15]([O:16][CH2:17][CH2:18][OH:19])[cH:20][cH:21]3)[c:22]([F:23])[c:24]12>CC#N.CC(C)(C)O.CC=C(C)C.O.O=P(O)(O)O.O=S(O)O.[Na+].[Na+].[Na+].[Na+]>[O:1]=[C:2]([OH:3])[c:4]1[cH:5][nH:6][c:7]2[cH:8][c:9]([F:10])[c:11](-[c:12]3[cH:13][cH:14][c:15]([O:16][CH2:17][CH2:18][OH:19])[cH:20][cH:21]3)[c:22]([F:23])[c:24]12\"}",
"molecule": {
"id": "xr42xusythntnxzdid6n6wkw",
"inchikey": "QWKKIHLNFWNSMF-UHFFFAOYSA-N",
"smiles": "O=C(O)c1c[nH]c2cc(F)c(-c3ccc(OCCO)cc3)c(F)c12"
},
"children": [
{
"id": "cmisc07zc01o25idduf2khlft",
"routeId": "cmisc07zb01o05idd880mpjpz",
"moleculeId": "yay0cp00rh0jhbcbtn1x9yln",
"parentId": "cmisc07zc01o15iddg7dfuqem",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160016940A1;0819;1821870\",\"rsmi\":\"Br[c:10]1[c:8]([F:9])[cH:7][c:6]2[nH:5][cH:4][c:3]([CH:2]=[O:1])[c:23]2[c:21]1[F:22].CC1(C)COB([c:11]2[cH:12][cH:13][c:14]([O:15][CH2:16][CH2:17][OH:18])[cH:19][cH:20]2)OC1>CCO.Cc1ccccc1.Cl[Pd]Cl.O.O=C(O)O.[Fe+2].[K+].[K+]>[O:1]=[CH:2][c:3]1[cH:4][nH:5][c:6]2[cH:7][c:8]([F:9])[c:10](-[c:11]3[cH:12][cH:13][c:14]([O:15][CH2:16][CH2:17][OH:18])[cH:19][cH:20]3)[c:21]([F:22])[c:23]12\"}",
"molecule": {
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"inchikey": "WHHNFVIYWWUFIJ-UHFFFAOYSA-N",
"smiles": "O=Cc1c[nH]c2cc(F)c(-c3ccc(OCCO)cc3)c(F)c12"
},
"children": [
{
"id": "cmisc07zc01o45iddo3tlhqcn",
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"moleculeId": "p9ew37emugo1709jm65bhx7c",
"parentId": "cmisc07zc01o25idduf2khlft",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160016940A1;0818;1821869\",\"rsmi\":\"Br[c:7]1[cH:8][cH:9][c:10]([O:11][CH2:12][CH2:13][OH:14])[cH:15][cH:16]1.CC1(C)COB([B:6]2[O:5][CH2:4][C:2]([CH3:1])([CH3:3])[CH2:18][O:17]2)OC1>C1COCCO1.CC(=O)O.CCOC(C)=O.ClCCl.Cl[Pd]Cl.[Fe+2].[K+]>[CH3:1][C:2]1([CH3:3])[CH2:4][O:5][B:6]([c:7]2[cH:8][cH:9][c:10]([O:11][CH2:12][CH2:13][OH:14])[cH:15][cH:16]2)[O:17][CH2:18]1\"}",
"molecule": {
"id": "p9ew37emugo1709jm65bhx7c",
"inchikey": "PBRRUXMVGWLRMN-UHFFFAOYSA-N",
"smiles": "CC1(C)COB(c2ccc(OCCO)cc2)OC1"
},
"children": [
{
"id": "cmisc07zc01o65iddxkps3ryq",
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"isLeaf": true,
"reactionHash": null,
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"metadata": null,
"molecule": {
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"inchikey": "MDNDJMCSXOXBFZ-UHFFFAOYSA-N",
"smiles": "CC1(C)COB(B2OCC(C)(C)CO2)OC1"
},
"children": []
},
{
"id": "cmisc07zc01o75iddh9210snt",
"routeId": "cmisc07zb01o05idd880mpjpz",
"moleculeId": "hqvi6fpjgqaatpmx6yrx9r0c",
"parentId": "cmisc07zc01o45iddo3tlhqcn",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "hqvi6fpjgqaatpmx6yrx9r0c",
"inchikey": "QYIOGYCRGNHDNK-UHFFFAOYSA-N",
"smiles": "OCCOc1ccc(Br)cc1"
},
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}
]
},
{
"id": "cmisc07zc01o55idd36n9psd1",
"routeId": "cmisc07zb01o05idd880mpjpz",
"moleculeId": "awbscyy0bvc6ewgy86uol9mo",
"parentId": "cmisc07zc01o25idduf2khlft",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160016940A1;0801;1821857\",\"rsmi\":\"CN(C)[CH:2]=[O:1].[cH:3]1[cH:4][nH:5][c:6]2[cH:7][c:8]([F:9])[c:10]([Br:11])[c:12]([F:13])[c:14]12>C[N+](C)=CCl.O.[Na+].O>[O:1]=[CH:2][c:3]1[cH:4][nH:5][c:6]2[cH:7][c:8]([F:9])[c:10]([Br:11])[c:12]([F:13])[c:14]12\"}",
"molecule": {
"id": "awbscyy0bvc6ewgy86uol9mo",
"inchikey": "TYAQPYDGPZQCHY-UHFFFAOYSA-N",
"smiles": "O=Cc1c[nH]c2cc(F)c(Br)c(F)c12"
},
"children": [
{
"id": "cmisc07zd01o85iddd71trhyd",
"routeId": "cmisc07zb01o05idd880mpjpz",
"moleculeId": "hw2999rtnway9imoo75xramw",
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"molecule": {
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"inchikey": "ZMXDDKWLCZADIW-UHFFFAOYSA-N",
"smiles": "CN(C)C=O"
},
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},
{
"id": "cmisc07zd01o95idd2d5gat49",
"routeId": "cmisc07zb01o05idd880mpjpz",
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"parentId": "cmisc07zc01o55idd36n9psd1",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160016940A1;0712;1821796\",\"rsmi\":\"[F:1][c:2]1[c:3]([Br:4])[c:5]([F:6])[c:7]2[c:11]([cH:12]1)[NH:10][CH2:9][CH2:8]2>ClC(Cl)Cl.[Mn+4].[O-2].[O-2]>[F:1][c:2]1[c:3]([Br:4])[c:5]([F:6])[c:7]2[cH:8][cH:9][nH:10][c:11]2[cH:12]1\"}",
"molecule": {
"id": "jgu9w63kdu82eti4zwg17tl6",
"inchikey": "WLQCUDABSXTYOM-UHFFFAOYSA-N",
"smiles": "Fc1cc2[nH]ccc2c(F)c1Br"
},
"children": [
{
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"reactionHash": null,
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"molecule": {
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"inchikey": "YQCGGHBHEVDDAV-UHFFFAOYSA-N",
"smiles": "Fc1cc2c(c(F)c1Br)CCN2"
},
"children": []
}
]
}
]
}
]
},
{
"id": "cmisc07zc01o35iddu4i1ap45",
"routeId": "cmisc07zb01o05idd880mpjpz",
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"isLeaf": true,
"reactionHash": null,
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"molecule": {
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"inchikey": "NPWPEPVYKMPDKK-UHFFFAOYSA-N",
"smiles": "[O-][Cl+]O"
},
"children": []
}
]
}
}