Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COC(=O)N1CCC(c2ccc(-c3cc4c(C(=O)O)c[nH]c4cc3Cl)cc2)C1
InChiKey
GFKWGTIEMRZGTL-UHFFFAOYSA-N
Route Content Hash
44eb7e0bb45827a6acc48a2a1034364503d4054741ea2c26d2cacab632854dac
Route Signature
2924903ef8db446f4755ac13bffa34947b2d14a859880a560e877c0a56bb57be
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": "cmisc080v01tq5iddq5btu8e0",
"signature": "2924903ef8db446f4755ac13bffa34947b2d14a859880a560e877c0a56bb57be",
"contentHash": "44eb7e0bb45827a6acc48a2a1034364503d4054741ea2c26d2cacab632854dac",
"length": 4,
"isConvergent": true
},
"target": {
"id": "cmisc080v01tp5iddc4hpie2r",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-06188",
"moleculeId": "boookiou0sj2aybevsdbynou",
"routeLength": 4,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "boookiou0sj2aybevsdbynou",
"inchikey": "GFKWGTIEMRZGTL-UHFFFAOYSA-N",
"smiles": "COC(=O)N1CCC(c2ccc(-c3cc4c(C(=O)O)c[nH]c4cc3Cl)cc2)C1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc080w01tr5idd8nv8ngc4",
"routeId": "cmisc080v01tq5iddq5btu8e0",
"moleculeId": "boookiou0sj2aybevsdbynou",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150038484A1;0770;1649240\",\"rsmi\":\"O=P(O)(O)[OH:23].[CH3:1][O:2][C:3](=[O:4])[N:5]1[CH2:6][CH2:7][CH:8]([c:9]2[cH:10][cH:11][c:12](-[c:13]3[c:14]([Cl:15])[cH:16][c:17]4[nH:18][cH:19][c:20]([CH:21]=[O:22])[c:24]4[cH:25]3)[cH:26][cH:27]2)[CH2:28]1>CC#N.CC(C)(C)O.CC=C(C)C.O.O.O.[Na+].[Na+].[O-][Cl+]O>[CH3:1][O:2][C:3](=[O:4])[N:5]1[CH2:6][CH2:7][CH:8]([c:9]2[cH:10][cH:11][c:12](-[c:13]3[c:14]([Cl:15])[cH:16][c:17]4[nH:18][cH:19][c:20]([C:21](=[O:22])[OH:23])[c:24]4[cH:25]3)[cH:26][cH:27]2)[CH2:28]1\"}",
"molecule": {
"id": "boookiou0sj2aybevsdbynou",
"inchikey": "GFKWGTIEMRZGTL-UHFFFAOYSA-N",
"smiles": "COC(=O)N1CCC(c2ccc(-c3cc4c(C(=O)O)c[nH]c4cc3Cl)cc2)C1"
},
"children": [
{
"id": "cmisc080w01ts5iddrowo328u",
"routeId": "cmisc080v01tq5iddq5btu8e0",
"moleculeId": "rh3bnim2sqmy2s8r9o15dn2q",
"parentId": "cmisc080w01tr5idd8nv8ngc4",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150038484A1;0769;1649239\",\"rsmi\":\"Br[c:13]1[c:14]([Cl:15])[cH:16][c:17]2[nH:18][cH:19][c:20]([CH:21]=[O:22])[c:23]2[cH:24]1.CC1(C)COB([c:12]2[cH:11][cH:10][c:9]([CH:8]3[CH2:7][CH2:6][N:5]([C:3]([O:2][CH3:1])=[O:4])[CH2:27]3)[cH:26][cH:25]2)OC1>CCO.Cc1ccccc1.Cl[Pd]Cl.O=C(O)O.[Fe+2].[K+].[K+]>[CH3:1][O:2][C:3](=[O:4])[N:5]1[CH2:6][CH2:7][CH:8]([c:9]2[cH:10][cH:11][c:12](-[c:13]3[c:14]([Cl:15])[cH:16][c:17]4[nH:18][cH:19][c:20]([CH:21]=[O:22])[c:23]4[cH:24]3)[cH:25][cH:26]2)[CH2:27]1\"}",
"molecule": {
"id": "rh3bnim2sqmy2s8r9o15dn2q",
"inchikey": "CCOHORONIVSVPS-UHFFFAOYSA-N",
"smiles": "COC(=O)N1CCC(c2ccc(-c3cc4c(C=O)c[nH]c4cc3Cl)cc2)C1"
},
"children": [
{
"id": "cmisc080w01tu5idd641p8psc",
"routeId": "cmisc080v01tq5iddq5btu8e0",
"moleculeId": "trku4kj97mvwi0m6juc6kki8",
"parentId": "cmisc080w01ts5iddrowo328u",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150038484A1;0768;1649238\",\"rsmi\":\"Br[c:12]1[cH:11][cH:10][c:9]([CH:8]2[CH2:7][CH2:6][N:5]([C:3]([O:2][CH3:1])=[O:4])[CH2:23]2)[cH:22][cH:21]1.CC1(C)COB([B:13]2[O:14][CH2:15][C:16]([CH3:17])([CH3:18])[CH2:19][O:20]2)OC1>C1COCCO1.CC(=O)O.Cl[Pd]Cl.[Fe+2].[K+]>[CH3:1][O:2][C:3](=[O:4])[N:5]1[CH2:6][CH2:7][CH:8]([c:9]2[cH:10][cH:11][c:12]([B:13]3[O:14][CH2:15][C:16]([CH3:17])([CH3:18])[CH2:19][O:20]3)[cH:21][cH:22]2)[CH2:23]1\"}",
"molecule": {
"id": "trku4kj97mvwi0m6juc6kki8",
"inchikey": "MAVHFFXVPNVJID-UHFFFAOYSA-N",
"smiles": "COC(=O)N1CCC(c2ccc(B3OCC(C)(C)CO3)cc2)C1"
},
"children": [
{
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"routeId": "cmisc080v01tq5iddq5btu8e0",
"moleculeId": "z91artcfk1nvje41uudiotnw",
"parentId": "cmisc080w01tu5idd641p8psc",
"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": "cmisc080x01tx5iddipftckrp",
"routeId": "cmisc080v01tq5iddq5btu8e0",
"moleculeId": "jwvy67k60cndc94hiy1kzrwx",
"parentId": "cmisc080w01tu5idd641p8psc",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150038484A1;0767;1649237\",\"rsmi\":\"Cl[C:3]([O:2][CH3:1])=[O:4].[NH:5]1[CH2:6][CH2:7][CH:8]([c:9]2[cH:10][cH:11][c:12]([Br:13])[cH:14][cH:15]2)[CH2:16]1>C1CCOC1.CCN(CC)CC.Cl.O>[CH3:1][O:2][C:3](=[O:4])[N:5]1[CH2:6][CH2:7][CH:8]([c:9]2[cH:10][cH:11][c:12]([Br:13])[cH:14][cH:15]2)[CH2:16]1\"}",
"molecule": {
"id": "jwvy67k60cndc94hiy1kzrwx",
"inchikey": "NKIUXUFQTFHOCG-UHFFFAOYSA-N",
"smiles": "COC(=O)N1CCC(c2ccc(Br)cc2)C1"
},
"children": [
{
"id": "cmisc080x01u05iddgy4d8di5",
"routeId": "cmisc080v01tq5iddq5btu8e0",
"moleculeId": "ntlxfy8rvx93kzywnz90wxcq",
"parentId": "cmisc080x01tx5iddipftckrp",
"isLeaf": true,
"reactionHash": null,
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"molecule": {
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"inchikey": "HXTSCISDZDBQEK-UHFFFAOYSA-N",
"smiles": "Brc1ccc(C2CCNC2)cc1"
},
"children": []
},
{
"id": "cmisc080x01u15iddmh9bm67n",
"routeId": "cmisc080v01tq5iddq5btu8e0",
"moleculeId": "jacc2bveowej9u85f56zqnhi",
"parentId": "cmisc080x01tx5iddipftckrp",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "XMJHPCRAQCTCFT-UHFFFAOYSA-N",
"smiles": "COC(=O)Cl"
},
"children": []
}
]
}
]
},
{
"id": "cmisc080x01tv5iddayczfly0",
"routeId": "cmisc080v01tq5iddq5btu8e0",
"moleculeId": "yhbm0l1una79b43owryyyg75",
"parentId": "cmisc080w01ts5iddrowo328u",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150038484A1;0695;1649189\",\"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": {
"id": "yhbm0l1una79b43owryyyg75",
"inchikey": "ISNMSGBNFQGRLG-UHFFFAOYSA-N",
"smiles": "O=Cc1c[nH]c2cc(Cl)c(Br)cc12"
},
"children": [
{
"id": "cmisc080x01ty5iddeci96gwx",
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"reactionHash": null,
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"molecule": {
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"smiles": "CN(C)C=O"
},
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},
{
"id": "cmisc080x01tz5iddr90qhg1q",
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"isLeaf": true,
"reactionHash": null,
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"metadata": null,
"molecule": {
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"inchikey": "SMZUROGBNBCCPT-UHFFFAOYSA-N",
"smiles": "Clc1cc2[nH]ccc2cc1Br"
},
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}
]
}
]
},
{
"id": "cmisc080w01tt5iddgmr0rb36",
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"molecule": {
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"inchikey": "NBIIXXVUZAFLBC-UHFFFAOYSA-N",
"smiles": "O=P(O)(O)O"
},
"children": []
}
]
}
}