Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCS(=O)(=O)N1CCn2c(-c3ccccc3)nc(C(=O)N[C@H](C(=O)NC)C(C)(C)C)c2C1
InChiKey
IZQDXGIJYRMDOU-GOSISDBHSA-N
Route Content Hash
1fe56d837b87bdf4735e570c80e613b62cd28da25f83639ea1d2a870dc4fc24f
Route Signature
c68b8094a3bed69aa1a73110e7b6979b7b0084cc077b03be1317f3a43eac0185
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": "cmisc0b5r04wi7qddhrflgitt",
"signature": "c68b8094a3bed69aa1a73110e7b6979b7b0084cc077b03be1317f3a43eac0185",
"contentHash": "1fe56d837b87bdf4735e570c80e613b62cd28da25f83639ea1d2a870dc4fc24f",
"length": 7,
"isConvergent": false
},
"target": {
"id": "cmisc0b5q04wh7qddju56lq42",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-00229",
"moleculeId": "iz9ovula1fxvl8gizsss3u3k",
"routeLength": 7,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "iz9ovula1fxvl8gizsss3u3k",
"inchikey": "IZQDXGIJYRMDOU-GOSISDBHSA-N",
"smiles": "CCS(=O)(=O)N1CCn2c(-c3ccccc3)nc(C(=O)N[C@H](C(=O)NC)C(C)(C)C)c2C1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0b5r04wj7qdd1b9zj9bk",
"routeId": "cmisc0b5r04wi7qddhrflgitt",
"moleculeId": "iz9ovula1fxvl8gizsss3u3k",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110034443A1;0143;1011112\",\"rsmi\":\"Cl[S:3]([CH2:2][CH3:1])(=[O:4])=[O:5].[NH:6]1[CH2:7][CH2:8][n:9]2[c:10](-[c:11]3[cH:12][cH:13][cH:14][cH:15][cH:16]3)[n:17][c:18]([C:19](=[O:20])[NH:21][C@H:22]([C:23](=[O:24])[NH:25][CH3:26])[C:27]([CH3:28])([CH3:29])[CH3:30])[c:31]2[CH2:32]1>CCN(C(C)C)C(C)C.ClCCl>[CH3:1][CH2:2][S:3](=[O:4])(=[O:5])[N:6]1[CH2:7][CH2:8][n:9]2[c:10](-[c:11]3[cH:12][cH:13][cH:14][cH:15][cH:16]3)[n:17][c:18]([C:19](=[O:20])[NH:21][C@H:22]([C:23](=[O:24])[NH:25][CH3:26])[C:27]([CH3:28])([CH3:29])[CH3:30])[c:31]2[CH2:32]1\"}",
"molecule": {
"id": "iz9ovula1fxvl8gizsss3u3k",
"inchikey": "IZQDXGIJYRMDOU-GOSISDBHSA-N",
"smiles": "CCS(=O)(=O)N1CCn2c(-c3ccccc3)nc(C(=O)N[C@H](C(=O)NC)C(C)(C)C)c2C1"
},
"children": [
{
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"routeId": "cmisc0b5r04wi7qddhrflgitt",
"moleculeId": "e7xiq3lfcsjznlvbpn8wj4m7",
"parentId": "cmisc0b5r04wj7qdd1b9zj9bk",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "e7xiq3lfcsjznlvbpn8wj4m7",
"inchikey": "FRYHCSODNHYDPU-UHFFFAOYSA-N",
"smiles": "CCS(=O)(=O)Cl"
},
"children": []
},
{
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"template": null,
"metadata": "{\"ID\":\"US20110034443A1;0126;1011105\",\"rsmi\":\"CC(C)(C)OC(=O)[N:12]1[CH2:11][c:10]2[c:9]([C:7]([NH:6][C@H:5]([C:3]([NH:2][CH3:1])=[O:4])[C:24]([CH3:25])([CH3:26])[CH3:27])=[O:8])[n:23][c:16](-[c:17]3[cH:18][cH:19][cH:20][cH:21][cH:22]3)[n:15]2[CH2:14][CH2:13]1>ClCCl.O=C(O)C(F)(F)F>[CH3:1][NH:2][C:3](=[O:4])[C@@H:5]([NH:6][C:7](=[O:8])[c:9]1[c:10]2[n:15]([c:16](-[c:17]3[cH:18][cH:19][cH:20][cH:21][cH:22]3)[n:23]1)[CH2:14][CH2:13][NH:12][CH2:11]2)[C:24]([CH3:25])([CH3:26])[CH3:27]\"}",
"molecule": {
"id": "jkt31vkf7ebklkmzz4kl223q",
"inchikey": "YTBWPODCBWJMOA-MRXNPFEDSA-N",
"smiles": "CNC(=O)[C@@H](NC(=O)c1nc(-c2ccccc2)n2c1CNCC2)C(C)(C)C"
},
"children": [
{
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110034443A1;0125;1011104\",\"rsmi\":\"Br[c:23]1[n:22]2[c:10]([c:9]([C:7]([NH:6][C@H:5]([C:3]([NH:2][CH3:1])=[O:4])[C:31]([CH3:32])([CH3:33])[CH3:34])=[O:8])[n:30]1)[CH2:11][N:12]([C:13](=[O:14])[O:15][C:16]([CH3:17])([CH3:18])[CH3:19])[CH2:20][CH2:21]2.OB(O)[c:24]1[cH:25][cH:26][cH:27][cH:28][cH:29]1>C1COCCO1.O=C(O)O.[Na+].[Na+].[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1>[CH3:1][NH:2][C:3](=[O:4])[C@@H:5]([NH:6][C:7](=[O:8])[c:9]1[c:10]2[n:22]([c:23](-[c:24]3[cH:25][cH:26][cH:27][cH:28][cH:29]3)[n:30]1)[CH2:21][CH2:20][N:12]([C:13](=[O:14])[O:15][C:16]([CH3:17])([CH3:18])[CH3:19])[CH2:11]2)[C:31]([CH3:32])([CH3:33])[CH3:34]\"}",
"molecule": {
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"inchikey": "JWCHGLHCABTRJN-LJQANCHMSA-N",
"smiles": "CNC(=O)[C@@H](NC(=O)c1nc(-c2ccccc2)n2c1CN(C(=O)OC(C)(C)C)CC2)C(C)(C)C"
},
"children": [
{
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"routeId": "cmisc0b5r04wi7qddhrflgitt",
"moleculeId": "sfxpu037dtoi9gs9lap1to61",
"parentId": "cmisc0b5s04wm7qddyfd8lzgp",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110034443A1;0124;1011103\",\"rsmi\":\"O[C:7](=[O:8])[c:9]1[c:10]2[n:22]([c:23]([Br:24])[n:25]1)[CH2:21][CH2:20][N:12]([C:13](=[O:14])[O:15][C:16]([CH3:17])([CH3:18])[CH3:19])[CH2:11]2.[CH3:1][NH:2][C:3](=[O:4])[C@@H:5]([NH2:6])[C:26]([CH3:27])([CH3:28])[CH3:29]>CCN(C(C)C)C(C)C.CN(C)C(On1nnc2ccccc21)=[N+](C)C.CN(C)C=O.F[PH](F)(F)(F)(F)F.O>[CH3:1][NH:2][C:3](=[O:4])[C@@H:5]([NH:6][C:7](=[O:8])[c:9]1[c:10]2[n:22]([c:23]([Br:24])[n:25]1)[CH2:21][CH2:20][N:12]([C:13](=[O:14])[O:15][C:16]([CH3:17])([CH3:18])[CH3:19])[CH2:11]2)[C:26]([CH3:27])([CH3:28])[CH3:29]\"}",
"molecule": {
"id": "sfxpu037dtoi9gs9lap1to61",
"inchikey": "GJJPFDDRMGMBFV-CYBMUJFWSA-N",
"smiles": "CNC(=O)[C@@H](NC(=O)c1nc(Br)n2c1CN(C(=O)OC(C)(C)C)CC2)C(C)(C)C"
},
"children": [
{
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"routeId": "cmisc0b5r04wi7qddhrflgitt",
"moleculeId": "e75pi0jhc1lqvjppv6afr9s4",
"parentId": "cmisc0b5s04wn7qddawddakit",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110034443A1;0123;1011102\",\"rsmi\":\"C[O:18][C:16]([c:15]1[n:14][c:12]([Br:13])[n:11]2[c:19]1[CH2:20][N:8]([C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[CH2:9][CH2:10]2)=[O:17]>CO.O.[Li+].O>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][n:11]2[c:12]([Br:13])[n:14][c:15]([C:16](=[O:17])[OH:18])[c:19]2[CH2:20]1\"}",
"molecule": {
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"inchikey": "XPSHWWXTUGQNPA-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCn2c(Br)nc(C(=O)O)c2C1"
},
"children": [
{
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"parentId": "cmisc0b5s04wp7qdd6t482qhn",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110034443A1;0122;1011101\",\"rsmi\":\"O=C1CCC(=O)N1[Br:20].[CH3:1][O:2][C:3](=[O:4])[c:5]1[c:6]2[n:18]([cH:19][n:21]1)[CH2:17][CH2:16][N:8]([C:9](=[O:10])[O:11][C:12]([CH3:13])([CH3:14])[CH3:15])[CH2:7]2>CC#N.ClCCl>[CH3:1][O:2][C:3](=[O:4])[c:5]1[c:6]2[n:18]([c:19]([Br:20])[n:21]1)[CH2:17][CH2:16][N:8]([C:9](=[O:10])[O:11][C:12]([CH3:13])([CH3:14])[CH3:15])[CH2:7]2\"}",
"molecule": {
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},
"children": [
{
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"metadata": "{\"ID\":\"US20110034443A1;0121;1011100\",\"rsmi\":\"CC(C)(C)OC(=O)O[C:9](=[O:10])[O:11][C:12]([CH3:13])([CH3:14])[CH3:15].c1ccc(C[N:8]2[CH2:7][c:6]3[c:5]([C:3]([O:2][CH3:1])=[O:4])[n:20][cH:19][n:18]3[CH2:17][CH2:16]2)cc1>CCN(C(C)C)C(C)C.CCO.O.O.[Pd+2]>[CH3:1][O:2][C:3](=[O:4])[c:5]1[c:6]2[n:18]([cH:19][n:20]1)[CH2:17][CH2:16][N:8]([C:9](=[O:10])[O:11][C:12]([CH3:13])([CH3:14])[CH3:15])[CH2:7]2\"}",
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{
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{
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{
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{
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]
}
}