Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=C(O)c1c[nH]c2cc(Cl)c(-c3ccc(OCCN4CCOCC4)cc3)cc12
InChiKey
BBIFWVXFXWEFGJ-UHFFFAOYSA-N
Route Content Hash
6a1b049bc75c79d28580b957bea802e4ca222389260ca31b0af5b990c12b3c08
Route Signature
204c39dcd31addac3a78e3980221bfe4dea966e97526b1b88fea7a7d03d7955b
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": "cmisc080s01tc5idd0lhc3qi0",
"signature": "204c39dcd31addac3a78e3980221bfe4dea966e97526b1b88fea7a7d03d7955b",
"contentHash": "6a1b049bc75c79d28580b957bea802e4ca222389260ca31b0af5b990c12b3c08",
"length": 4,
"isConvergent": true
},
"target": {
"id": "cmisc080s01tb5iddu4ew2pqx",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-04271",
"moleculeId": "lsi2zz0cavumgu1hhlp30vzz",
"routeLength": 4,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "lsi2zz0cavumgu1hhlp30vzz",
"inchikey": "BBIFWVXFXWEFGJ-UHFFFAOYSA-N",
"smiles": "O=C(O)c1c[nH]c2cc(Cl)c(-c3ccc(OCCN4CCOCC4)cc3)cc12"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc080t01td5iddk465x5n8",
"routeId": "cmisc080s01tc5idd0lhc3qi0",
"moleculeId": "lsi2zz0cavumgu1hhlp30vzz",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160016940A1;0796;1821853\",\"rsmi\":\"O[Cl+][O-:3].[O:1]=[CH:2][c:4]1[cH:5][nH:6][c:7]2[cH:8][c:9]([Cl:10])[c:11](-[c:12]3[cH:13][cH:14][c:15]([O:16][CH2:17][CH2:18][N:19]4[CH2:20][CH2:21][O:22][CH2:23][CH2:24]4)[cH:25][cH:26]3)[cH:27][c:28]12>CC#N.CC(C)(C)O.CC=C(C)C.O.O=P(O)(O)O.[Na+].[Na+]>[O:1]=[C:2]([OH:3])[c:4]1[cH:5][nH:6][c:7]2[cH:8][c:9]([Cl:10])[c:11](-[c:12]3[cH:13][cH:14][c:15]([O:16][CH2:17][CH2:18][N:19]4[CH2:20][CH2:21][O:22][CH2:23][CH2:24]4)[cH:25][cH:26]3)[cH:27][c:28]12\"}",
"molecule": {
"id": "lsi2zz0cavumgu1hhlp30vzz",
"inchikey": "BBIFWVXFXWEFGJ-UHFFFAOYSA-N",
"smiles": "O=C(O)c1c[nH]c2cc(Cl)c(-c3ccc(OCCN4CCOCC4)cc3)cc12"
},
"children": [
{
"id": "cmisc080t01te5iddbuwxr1hm",
"routeId": "cmisc080s01tc5idd0lhc3qi0",
"moleculeId": "jzfghmbpnb8agbh7cumx0tt0",
"parentId": "cmisc080t01td5iddk465x5n8",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160016940A1;0795;1821852\",\"rsmi\":\"Br[c:10]1[c:8]([Cl:9])[cH:7][c:6]2[nH:5][cH:4][c:3]([CH:2]=[O:1])[c:27]2[cH:26]1.CC1(C)COB([c:11]2[cH:12][cH:13][c:14]([O:15][CH2:16][CH2:17][N:18]3[CH2:19][CH2:20][O:21][CH2:22][CH2:23]3)[cH:24][cH:25]2)OC1>CCO.CCOC(C)=O.Cc1ccccc1.Cl[Pd]Cl.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]([Cl:9])[c:10](-[c:11]3[cH:12][cH:13][c:14]([O:15][CH2:16][CH2:17][N:18]4[CH2:19][CH2:20][O:21][CH2:22][CH2:23]4)[cH:24][cH:25]3)[cH:26][c:27]12\"}",
"molecule": {
"id": "jzfghmbpnb8agbh7cumx0tt0",
"inchikey": "CHHKQWPKVKQWJW-UHFFFAOYSA-N",
"smiles": "O=Cc1c[nH]c2cc(Cl)c(-c3ccc(OCCN4CCOCC4)cc3)cc12"
},
"children": [
{
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160016940A1;0794;1821851\",\"rsmi\":\"Br[c:7]1[cH:8][cH:9][c:10]([O:11][CH2:12][CH2:13][N:14]2[CH2:15][CH2:16][O:17][CH2:18][CH2:19]2)[cH:20][cH:21]1.CC1(C)COB([B:6]2[O:5][CH2:4][C:2]([CH3:1])([CH3:3])[CH2:23][O:22]2)OC1>C1COCCO1.CC(=O)O.CCOC(C)=O.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][N:14]3[CH2:15][CH2:16][O:17][CH2:18][CH2:19]3)[cH:20][cH:21]2)[O:22][CH2:23]1\"}",
"molecule": {
"id": "pzb2iyrgbizl8drjtzplupqn",
"inchikey": "NKRXUQMSTYXLLS-UHFFFAOYSA-N",
"smiles": "CC1(C)COB(c2ccc(OCCN3CCOCC3)cc2)OC1"
},
"children": [
{
"id": "cmisc080u01ti5iddsogu1ejj",
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160016940A1;0793;1821850\",\"rsmi\":\"O[c:5]1[cH:4][cH:3][c:2]([Br:1])[cH:16][cH:15]1.[OH:6][CH2:7][CH2:8][N:9]1[CH2:10][CH2:11][O:12][CH2:13][CH2:14]1>C1CCOC1.CC(C)OC(=O)/N=N/C(=O)OC(C)C.CCOC(C)=O.c1ccc(P(c2ccccc2)c2ccccc2)cc1>[Br:1][c:2]1[cH:3][cH:4][c:5]([O:6][CH2:7][CH2:8][N:9]2[CH2:10][CH2:11][O:12][CH2:13][CH2:14]2)[cH:15][cH:16]1\"}",
"molecule": {
"id": "eowvmf7bmrmazoaoogd0tjhe",
"inchikey": "SWXZUUKQIQPHIC-UHFFFAOYSA-N",
"smiles": "Brc1ccc(OCCN2CCOCC2)cc1"
},
"children": [
{
"id": "cmisc080u01tm5idd8zv4pyt9",
"routeId": "cmisc080s01tc5idd0lhc3qi0",
"moleculeId": "gnkc3wrk2eiweyltmd718wrc",
"parentId": "cmisc080u01ti5iddsogu1ejj",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "gnkc3wrk2eiweyltmd718wrc",
"inchikey": "KKFDCBRMNNSAAW-UHFFFAOYSA-N",
"smiles": "OCCN1CCOCC1"
},
"children": []
},
{
"id": "cmisc080u01tn5idd4q02sjfv",
"routeId": "cmisc080s01tc5idd0lhc3qi0",
"moleculeId": "lyeju1ike0isxonwa7r2hc3j",
"parentId": "cmisc080u01ti5iddsogu1ejj",
"isLeaf": true,
"reactionHash": null,
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"metadata": null,
"molecule": {
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"inchikey": "GZFGOTFRPZRKDS-UHFFFAOYSA-N",
"smiles": "Oc1ccc(Br)cc1"
},
"children": []
}
]
},
{
"id": "cmisc080u01tj5idd4lycxula",
"routeId": "cmisc080s01tc5idd0lhc3qi0",
"moleculeId": "z91artcfk1nvje41uudiotnw",
"parentId": "cmisc080t01tg5iddaog9hnek",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "z91artcfk1nvje41uudiotnw",
"inchikey": "MDNDJMCSXOXBFZ-UHFFFAOYSA-N",
"smiles": "CC1(C)COB(B2OCC(C)(C)CO2)OC1"
},
"children": []
}
]
},
{
"id": "cmisc080u01th5idd1vc9gvt9",
"routeId": "cmisc080s01tc5idd0lhc3qi0",
"moleculeId": "yhbm0l1una79b43owryyyg75",
"parentId": "cmisc080t01te5iddbuwxr1hm",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20160016940A1;0687;1821783\",\"rsmi\":\"CN(C)[CH:2]=[O:1].[cH:3]1[cH:4][nH:5][c:6]2[cH:7][c:8]([Cl:9])[c:10]([Br:11])[cH:12][c:13]12>O.O=P(Cl)(Cl)Cl.[Na+].O>[O:1]=[CH:2][c:3]1[cH:4][nH:5][c:6]2[cH:7][c:8]([Cl:9])[c:10]([Br:11])[cH:12][c:13]12\"}",
"molecule": {
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"inchikey": "ISNMSGBNFQGRLG-UHFFFAOYSA-N",
"smiles": "O=Cc1c[nH]c2cc(Cl)c(Br)cc12"
},
"children": [
{
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"molecule": {
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"smiles": "CN(C)C=O"
},
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{
"id": "cmisc080u01tl5iddajgsj707",
"routeId": "cmisc080s01tc5idd0lhc3qi0",
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"parentId": "cmisc080u01th5idd1vc9gvt9",
"isLeaf": true,
"reactionHash": null,
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"molecule": {
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"inchikey": "SMZUROGBNBCCPT-UHFFFAOYSA-N",
"smiles": "Clc1cc2[nH]ccc2cc1Br"
},
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}
]
}
]
},
{
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"molecule": {
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"inchikey": "NPWPEPVYKMPDKK-UHFFFAOYSA-N",
"smiles": "[O-][Cl+]O"
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}
]
}
}