Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCCCCc1ccc(C(=O)N(Cc2ccc(N)cc2)C2CCN(CCC(C)C)CC2)cc1
InChiKey
GCZKYLAAUMEJCD-UHFFFAOYSA-N
Route Content Hash
7e7be02a71a9fd66499546bce6afec8fa32a5f25d628afe2aed72eb4b4e6388b
Route Signature
d96b7c631cb3bdc7ad2f746165c7bf9d3933d36c9a76002bbcc7358c6edf4cbc
Synthesis route with 5 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc00f002x319dd0k1v4djo",
"signature": "d96b7c631cb3bdc7ad2f746165c7bf9d3933d36c9a76002bbcc7358c6edf4cbc",
"contentHash": "7e7be02a71a9fd66499546bce6afec8fa32a5f25d628afe2aed72eb4b4e6388b",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisc0d5s01wna8dd4pf4xn0x",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-03403",
"moleculeId": "wr4ftx850vz8w1sj8s32e7ha",
"routeLength": 5,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "wr4ftx850vz8w1sj8s32e7ha",
"inchikey": "GCZKYLAAUMEJCD-UHFFFAOYSA-N",
"smiles": "CCCCCc1ccc(C(=O)N(Cc2ccc(N)cc2)C2CCN(CCC(C)C)CC2)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc00f102x419ddpfg6cfed",
"routeId": "cmisc00f002x319dd0k1v4djo",
"moleculeId": "wr4ftx850vz8w1sj8s32e7ha",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080076762A1;0160;558386\",\"rsmi\":\"O=[N+:18]([O-])[c:17]1[cH:16][cH:15][c:14]([CH2:13][N:12]([C:10]([c:9]2[cH:8][cH:7][c:6]([CH2:5][CH2:4][CH2:3][CH2:2][CH3:1])[cH:33][cH:32]2)=[O:11])[CH:21]2[CH2:22][CH2:23][N:24]([CH2:25][CH2:26][CH:27]([CH3:28])[CH3:29])[CH2:30][CH2:31]2)[cH:20][cH:19]1>CCOC(C)=O.[Pd]>[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][c:6]1[cH:7][cH:8][c:9]([C:10](=[O:11])[N:12]([CH2:13][c:14]2[cH:15][cH:16][c:17]([NH2:18])[cH:19][cH:20]2)[CH:21]2[CH2:22][CH2:23][N:24]([CH2:25][CH2:26][CH:27]([CH3:28])[CH3:29])[CH2:30][CH2:31]2)[cH:32][cH:33]1\"}",
"molecule": {
"id": "wr4ftx850vz8w1sj8s32e7ha",
"inchikey": "GCZKYLAAUMEJCD-UHFFFAOYSA-N",
"smiles": "CCCCCc1ccc(C(=O)N(Cc2ccc(N)cc2)C2CCN(CCC(C)C)CC2)cc1"
},
"children": [
{
"id": "cmisc00f102x519ddq2ntn06l",
"routeId": "cmisc00f002x319dd0k1v4djo",
"moleculeId": "eix3l6sfet9i0iiozlxxnkjq",
"parentId": "cmisc00f102x419ddpfg6cfed",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080076762A1;0159;558385\",\"rsmi\":\"O=[CH:27][CH2:28][CH:29]([CH3:30])[CH3:31].[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][c:6]1[cH:7][cH:8][c:9]([C:10](=[O:11])[N:12]([CH2:13][c:14]2[cH:15][cH:16][c:17]([N+:18](=[O:19])[O-:20])[cH:21][cH:22]2)[CH:23]2[CH2:24][CH2:25][NH:26][CH2:32][CH2:33]2)[cH:34][cH:35]1>CC#N.CC(=O)OB(OC(C)=O)OC(C)=O.O.[Na+]>[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][c:6]1[cH:7][cH:8][c:9]([C:10](=[O:11])[N:12]([CH2:13][c:14]2[cH:15][cH:16][c:17]([N+:18](=[O:19])[O-:20])[cH:21][cH:22]2)[CH:23]2[CH2:24][CH2:25][N:26]([CH2:27][CH2:28][CH:29]([CH3:30])[CH3:31])[CH2:32][CH2:33]2)[cH:34][cH:35]1\"}",
"molecule": {
"id": "eix3l6sfet9i0iiozlxxnkjq",
"inchikey": "ACNBIBWTHLQZFG-UHFFFAOYSA-N",
"smiles": "CCCCCc1ccc(C(=O)N(Cc2ccc([N+](=O)[O-])cc2)C2CCN(CCC(C)C)CC2)cc1"
},
"children": [
{
"id": "cmisc00f102x619ddyqe5la1v",
"routeId": "cmisc00f002x319dd0k1v4djo",
"moleculeId": "tq4pxpak2ky04n0z3gleep1h",
"parentId": "cmisc00f102x519ddq2ntn06l",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "YGHRJJRRZDOVPD-UHFFFAOYSA-N",
"smiles": "CC(C)CC=O"
},
"children": []
},
{
"id": "cmisc00f102x719dd5j7fdzsj",
"routeId": "cmisc00f002x319dd0k1v4djo",
"moleculeId": "srnxv7pro1tqq3n9kr9ezb1d",
"parentId": "cmisc00f102x519ddq2ntn06l",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080076762A1;0158;558384\",\"rsmi\":\"CC(C)(C)OC(=O)[N:26]1[CH2:25][CH2:24][CH:23]([N:12]([C:10]([c:9]2[cH:8][cH:7][c:6]([CH2:5][CH2:4][CH2:3][CH2:2][CH3:1])[cH:30][cH:29]2)=[O:11])[CH2:13][c:14]2[cH:15][cH:16][c:17]([N+:18](=[O:19])[O-:20])[cH:21][cH:22]2)[CH2:28][CH2:27]1>ClCCl.O=C(O)C(F)(F)F>[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][c:6]1[cH:7][cH:8][c:9]([C:10](=[O:11])[N:12]([CH2:13][c:14]2[cH:15][cH:16][c:17]([N+:18](=[O:19])[O-:20])[cH:21][cH:22]2)[CH:23]2[CH2:24][CH2:25][NH:26][CH2:27][CH2:28]2)[cH:29][cH:30]1\"}",
"molecule": {
"id": "srnxv7pro1tqq3n9kr9ezb1d",
"inchikey": "KHNPUCNHZXSKLG-UHFFFAOYSA-N",
"smiles": "CCCCCc1ccc(C(=O)N(Cc2ccc([N+](=O)[O-])cc2)C2CCNCC2)cc1"
},
"children": [
{
"id": "cmisc00f102x819ddm3r9nd8l",
"routeId": "cmisc00f002x319dd0k1v4djo",
"moleculeId": "pht7qw5rvfmvwu2xamb8fw1t",
"parentId": "cmisc00f102x719dd5j7fdzsj",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080076762A1;0157;558383\",\"rsmi\":\"Cl[C:10]([c:9]1[cH:8][cH:7][c:6]([CH2:5][CH2:4][CH2:3][CH2:2][CH3:1])[cH:37][cH:36]1)=[O:11].[NH:12]([CH2:13][c:14]1[cH:15][cH:16][c:17]([N+:18](=[O:19])[O-:20])[cH:21][cH:22]1)[CH:23]1[CH2:24][CH2:25][N:26]([C:27](=[O:28])[O:29][C:30]([CH3:31])([CH3:32])[CH3:33])[CH2:34][CH2:35]1>CCN(C(C)C)C(C)C.ClCCl.O=C(O)O.[Na+]>[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][c:6]1[cH:7][cH:8][c:9]([C:10](=[O:11])[N:12]([CH2:13][c:14]2[cH:15][cH:16][c:17]([N+:18](=[O:19])[O-:20])[cH:21][cH:22]2)[CH:23]2[CH2:24][CH2:25][N:26]([C:27](=[O:28])[O:29][C:30]([CH3:31])([CH3:32])[CH3:33])[CH2:34][CH2:35]2)[cH:36][cH:37]1\"}",
"molecule": {
"id": "pht7qw5rvfmvwu2xamb8fw1t",
"inchikey": "MZDLURBZOPVBCP-UHFFFAOYSA-N",
"smiles": "CCCCCc1ccc(C(=O)N(Cc2ccc([N+](=O)[O-])cc2)C2CCN(C(=O)OC(C)(C)C)CC2)cc1"
},
"children": [
{
"id": "cmisc00f102x919ddtt0luqb4",
"routeId": "cmisc00f002x319dd0k1v4djo",
"moleculeId": "nk7bejkt2wok4zatnn81l77m",
"parentId": "cmisc00f102x819ddm3r9nd8l",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20080076762A1;0156;558382\",\"rsmi\":\"O=[CH:13][c:14]1[cH:15][cH:16][c:17]([N+:18](=[O:19])[O-:20])[cH:21][cH:22]1.[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][CH:11]([NH2:12])[CH2:23][CH2:24]1>CCN(CC)CC.CO.Cl.O=C(O)O.B.[Na+].[Na+]>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][CH:11]([NH:12][CH2:13][c:14]2[cH:15][cH:16][c:17]([N+:18](=[O:19])[O-:20])[cH:21][cH:22]2)[CH2:23][CH2:24]1\"}",
"molecule": {
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"inchikey": "WFMWLMWCLRIPBN-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCC(NCc2ccc([N+](=O)[O-])cc2)CC1"
},
"children": [
{
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"moleculeId": "ca8al1ujhb03v5c895le91dn",
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"isLeaf": true,
"reactionHash": null,
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"molecule": {
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"smiles": "CC(C)(C)OC(=O)N1CCC(N)CC1"
},
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},
{
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"molecule": {
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"smiles": "O=Cc1ccc([N+](=O)[O-])cc1"
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}
]
},
{
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"molecule": {
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"smiles": "CCCCCc1ccc(C(=O)Cl)cc1"
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}
]
}
]
}
]
}
]
}
}