Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)Cn1nc(S(=O)(=O)c2cccc3ccccc23)c2cc(N3CCN(C(=O)OC(C)(C)C)CC3)ccc21
InChiKey
HGHCFODHQOMVRY-UHFFFAOYSA-N
Route Content Hash
6fdebdd6786b7e28fc8516759fd5e1a95db01c87f33304f4834ef2ed2e76e94f
Route Signature
763dca9e9107c842c1b029580197a8d953fa4a48d574090645626be8b4457fb3
Synthesis route with 7 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0b4804q67qdd5un8nqry",
"signature": "763dca9e9107c842c1b029580197a8d953fa4a48d574090645626be8b4457fb3",
"contentHash": "6fdebdd6786b7e28fc8516759fd5e1a95db01c87f33304f4834ef2ed2e76e94f",
"length": 7,
"isConvergent": false
},
"target": {
"id": "cmisc0b4804q57qddcaus8fm5",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-00196",
"moleculeId": "jx2z73kws8fafo48l1matd2g",
"routeLength": 7,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "jx2z73kws8fafo48l1matd2g",
"inchikey": "HGHCFODHQOMVRY-UHFFFAOYSA-N",
"smiles": "CC(C)Cn1nc(S(=O)(=O)c2cccc3ccccc23)c2cc(N3CCN(C(=O)OC(C)(C)C)CC3)ccc21"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0b4904q77qddekh469lw",
"routeId": "cmisc0b4804q67qdd5un8nqry",
"moleculeId": "jx2z73kws8fafo48l1matd2g",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090318470A1;0191;810031\",\"rsmi\":\"I[CH2:4][CH:2]([CH3:1])[CH3:3].[nH:5]1[n:6][c:7]([S:8](=[O:9])(=[O:10])[c:11]2[cH:12][cH:13][cH:14][c:15]3[cH:16][cH:17][cH:18][cH:19][c:20]23)[c:21]2[cH:22][c:23]([N:24]3[CH2:25][CH2:26][N:27]([C:28](=[O:29])[O:30][C:31]([CH3:32])([CH3:33])[CH3:34])[CH2:35][CH2:36]3)[cH:37][cH:38][c:39]12>CC(C)(C)O.CN(C)C=O.O.[K+]>[CH3:1][CH:2]([CH3:3])[CH2:4][n:5]1[n:6][c:7]([S:8](=[O:9])(=[O:10])[c:11]2[cH:12][cH:13][cH:14][c:15]3[cH:16][cH:17][cH:18][cH:19][c:20]23)[c:21]2[cH:22][c:23]([N:24]3[CH2:25][CH2:26][N:27]([C:28](=[O:29])[O:30][C:31]([CH3:32])([CH3:33])[CH3:34])[CH2:35][CH2:36]3)[cH:37][cH:38][c:39]12\"}",
"molecule": {
"id": "jx2z73kws8fafo48l1matd2g",
"inchikey": "HGHCFODHQOMVRY-UHFFFAOYSA-N",
"smiles": "CC(C)Cn1nc(S(=O)(=O)c2cccc3ccccc23)c2cc(N3CCN(C(=O)OC(C)(C)C)CC3)ccc21"
},
"children": [
{
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"isLeaf": false,
"reactionHash": null,
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"metadata": "{\"ID\":\"US20090318470A1;0189;810030\",\"rsmi\":\"CC(C)(C)OC(=O)O[C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7].[NH:8]1[CH2:9][CH2:10][N:11]([c:12]2[cH:13][cH:14][c:15]3[nH:16][n:17][c:18]([S:19](=[O:20])(=[O:21])[c:22]4[cH:23][cH:24][cH:25][c:26]5[cH:27][cH:28][cH:29][cH:30][c:31]45)[c:32]3[cH:33]2)[CH2:34][CH2:35]1>CCN(CC)CC.CN(C)C=O.Cl.Cl.O>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][N:11]([c:12]2[cH:13][cH:14][c:15]3[nH:16][n:17][c:18]([S:19](=[O:20])(=[O:21])[c:22]4[cH:23][cH:24][cH:25][c:26]5[cH:27][cH:28][cH:29][cH:30][c:31]45)[c:32]3[cH:33]2)[CH2:34][CH2:35]1\"}",
"molecule": {
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"inchikey": "BNTSPLZXSNHSFI-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCN(c2ccc3[nH]nc(S(=O)(=O)c4cccc5ccccc45)c3c2)CC1"
},
"children": [
{
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"molecule": {
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},
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},
{
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"metadata": "{\"ID\":\"US20090318470A1;0187;810029\",\"rsmi\":\"O=C(OCc1ccccc1)[N:24]1[CH2:23][CH2:22][N:21]([c:20]2[cH:19][cH:18][c:17]3[nH:16][n:15][c:14]([S:2](=[O:1])(=[O:3])[c:4]4[cH:5][cH:6][cH:7][c:8]5[cH:9][cH:10][cH:11][cH:12][c:13]45)[c:28]3[cH:27]2)[CH2:26][CH2:25]1>Br.CC(=O)O.CCOCC>[O:1]=[S:2](=[O:3])([c:4]1[cH:5][cH:6][cH:7][c:8]2[cH:9][cH:10][cH:11][cH:12][c:13]12)[c:14]1[n:15][nH:16][c:17]2[cH:18][cH:19][c:20]([N:21]3[CH2:22][CH2:23][NH:24][CH2:25][CH2:26]3)[cH:27][c:28]12\"}",
"molecule": {
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"inchikey": "FYOVZCDHYOEKDE-UHFFFAOYSA-N",
"smiles": "O=S(=O)(c1cccc2ccccc12)c1n[nH]c2ccc(N3CCNCC3)cc12"
},
"children": [
{
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"moleculeId": "h3ufbj0hlolnm3uo6kfl24sr",
"parentId": "cmisc0b4a04qb7qdd9kfdkxvr",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090318470A1;0185;810028\",\"rsmi\":\"O=[N:20]O.[O:1]=[C:2]([O:3][CH2:4][c:5]1[cH:6][cH:7][cH:8][cH:9][cH:10]1)[N:11]1[CH2:12][CH2:13][N:14]([c:15]2[cH:16][cH:17][c:18]([NH2:19])[c:35]([CH2:21][S:22](=[O:23])(=[O:24])[c:25]3[cH:26][cH:27][cH:28][c:29]4[cH:30][cH:31][cH:32][cH:33][c:34]34)[cH:36]2)[CH2:37][CH2:38]1>CO.Cl.O=C(O)O.[Na+].[Na+]>[O:1]=[C:2]([O:3][CH2:4][c:5]1[cH:6][cH:7][cH:8][cH:9][cH:10]1)[N:11]1[CH2:12][CH2:13][N:14]([c:15]2[cH:16][cH:17][c:18]3[nH:19][n:20][c:21]([S:22](=[O:23])(=[O:24])[c:25]4[cH:26][cH:27][cH:28][c:29]5[cH:30][cH:31][cH:32][cH:33][c:34]45)[c:35]3[cH:36]2)[CH2:37][CH2:38]1\"}",
"molecule": {
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"inchikey": "OHITXPAAXKMHBW-UHFFFAOYSA-N",
"smiles": "O=C(OCc1ccccc1)N1CCN(c2ccc3[nH]nc(S(=O)(=O)c4cccc5ccccc45)c3c2)CC1"
},
"children": [
{
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"routeId": "cmisc0b4804q67qdd5un8nqry",
"moleculeId": "lszva3yb7zgrvk8xuxkin0lx",
"parentId": "cmisc0b4a04qc7qddn6qwdrmq",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20090318470A1;0183;810027\",\"rsmi\":\"O=[N+:1]([O-])[c:2]1[c:3]([CH2:4][S:5](=[O:6])(=[O:7])[c:8]2[cH:9][cH:10][cH:11][c:12]3[cH:13][cH:14][cH:15][cH:16][c:17]23)[cH:18][c:19]([N:20]2[CH2:21][CH2:22][N:23]([C:24](=[O:25])[O:26][CH2:27][c:28]3[cH:29][cH:30][cH:31][cH:32][cH:33]3)[CH2:34][CH2:35]2)[cH:36][cH:37]1>CCO.Cl.ClCCl.Cl[Sn]Cl.O=C(O)O.[Na+].[Na+]>[NH2:1][c:2]1[c:3]([CH2:4][S:5](=[O:6])(=[O:7])[c:8]2[cH:9][cH:10][cH:11][c:12]3[cH:13][cH:14][cH:15][cH:16][c:17]23)[cH:18][c:19]([N:20]2[CH2:21][CH2:22][N:23]([C:24](=[O:25])[O:26][CH2:27][c:28]3[cH:29][cH:30][cH:31][cH:32][cH:33]3)[CH2:34][CH2:35]2)[cH:36][cH:37]1\"}",
"molecule": {
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"inchikey": "PWOPPTNNEBMAES-UHFFFAOYSA-N",
"smiles": "Nc1ccc(N2CCN(C(=O)OCc3ccccc3)CC2)cc1CS(=O)(=O)c1cccc2ccccc12"
},
"children": [
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"metadata": "{\"ID\":\"US20090318470A1;0181;810026\",\"rsmi\":\"F[c:15]1[cH:16][c:17]([CH2:18][S:19](=[O:20])(=[O:21])[c:22]2[cH:23][cH:24][cH:25][c:26]3[cH:27][cH:28][cH:29][cH:30][c:31]23)[c:32]([N+:33](=[O:34])[O-:35])[cH:36][cH:37]1.[O:1]=[C:2]([O:3][CH2:4][c:5]1[cH:6][cH:7][cH:8][cH:9][cH:10]1)[N:11]1[CH2:12][CH2:13][NH:14][CH2:38][CH2:39]1>CN(C)C=O.O.O=C(O)O.[K+].[K+]>[O:1]=[C:2]([O:3][CH2:4][c:5]1[cH:6][cH:7][cH:8][cH:9][cH:10]1)[N:11]1[CH2:12][CH2:13][N:14]([c:15]2[cH:16][c:17]([CH2:18][S:19](=[O:20])(=[O:21])[c:22]3[cH:23][cH:24][cH:25][c:26]4[cH:27][cH:28][cH:29][cH:30][c:31]34)[c:32]([N+:33](=[O:34])[O-:35])[cH:36][cH:37]2)[CH2:38][CH2:39]1\"}",
"molecule": {
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{
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"metadata": "{\"ID\":\"US20090318470A1;0179;810025\",\"rsmi\":\"Cl[CH2:6][S:7](=[O:8])(=[O:9])[c:10]1[cH:11][cH:12][cH:13][c:14]2[cH:15][cH:16][cH:17][cH:18][c:19]12.[O:1]=[N+:2]([O-:3])[c:4]1[cH:5][cH:20][c:21]([F:22])[cH:23][cH:24]1>C1CCOC1.CC(C)(C)O.[K+]>[O:1]=[N+:2]([O-:3])[c:4]1[c:5]([CH2:6][S:7](=[O:8])(=[O:9])[c:10]2[cH:11][cH:12][cH:13][c:14]3[cH:15][cH:16][cH:17][cH:18][c:19]23)[cH:20][c:21]([F:22])[cH:23][cH:24]1\"}",
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{
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{
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}