Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1ccc(C(=O)NC2CC2)cc1-c1ccc2c(=O)n(CC3CC3)cc(CN3CCCN(C(C)C)CC3)c2c1
InChiKey
KSMQTHMQFBYIEO-UHFFFAOYSA-N
Route Signature
dcaf58a66555bbf810a3a937e85e7dac365d6cf3d3aeebaa211f2f2df09f2a7c
Synthesis route with 5 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc00g3031m19dd8k0alro1",
"signature": "dcaf58a66555bbf810a3a937e85e7dac365d6cf3d3aeebaa211f2f2df09f2a7c",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisc0d6b01yua8ddep939khe",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-00093",
"moleculeId": "saf1lxljt8i4ygxdukcmjso1",
"routeLength": 5,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "saf1lxljt8i4ygxdukcmjso1",
"inchikey": "KSMQTHMQFBYIEO-UHFFFAOYSA-N",
"smiles": "Cc1ccc(C(=O)NC2CC2)cc1-c1ccc2c(=O)n(CC3CC3)cc(CN3CCCN(C(C)C)CC3)c2c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc00g4031n19ddbtrc9ilc",
"routeId": "cmisc00g3031m19dd8k0alro1",
"moleculeId": "saf1lxljt8i4ygxdukcmjso1",
"parentId": null,
"reactionStepId": "q62g4ioi86ypyz6x35kykgxh",
"isLeaf": false,
"molecule": {
"id": "saf1lxljt8i4ygxdukcmjso1",
"inchikey": "KSMQTHMQFBYIEO-UHFFFAOYSA-N",
"smiles": "Cc1ccc(C(=O)NC2CC2)cc1-c1ccc2c(=O)n(CC3CC3)cc(CN3CCCN(C(C)C)CC3)c2c1"
},
"reactionStep": {
"id": "q62g4ioi86ypyz6x35kykgxh",
"reactionHash": "a5daffd4f7c009778d3b57374f1db68bae5d3210cdc514d01b96e9b8286c3e68",
"template": null,
"metadata": "{\"ID\":\"US20090023746A1;0789;657994\",\"rsmi\":\"O=[C:23]([CH3:24])[CH3:25].[CH3:1][c:2]1[c:3](-[c:4]2[cH:5][cH:6][c:7]3[c:8](=[O:9])[n:10]([CH2:11][CH:12]4[CH2:13][CH2:14]4)[cH:15][c:16]([CH2:17][N:18]4[CH2:19][CH2:20][CH2:21][NH:22][CH2:26][CH2:27]4)[c:28]3[cH:29]2)[cH:30][c:31]([C:32](=[O:33])[NH:34][CH:35]2[CH2:36][CH2:37]2)[cH:38][cH:39]1>CC(=O)OB(OC(C)=O)OC(C)=O.ClCCl.[Na+]>[CH3:1][c:2]1[c:3](-[c:4]2[cH:5][cH:6][c:7]3[c:8](=[O:9])[n:10]([CH2:11][CH:12]4[CH2:13][CH2:14]4)[cH:15][c:16]([CH2:17][N:18]4[CH2:19][CH2:20][CH2:21][N:22]([CH:23]([CH3:24])[CH3:25])[CH2:26][CH2:27]4)[c:28]3[cH:29]2)[cH:30][c:31]([C:32](=[O:33])[NH:34][CH:35]2[CH2:36][CH2:37]2)[cH:38][cH:39]1\"}"
},
"children": [
{
"id": "cmisc00g5031o19ddtwordl1u",
"routeId": "cmisc00g3031m19dd8k0alro1",
"moleculeId": "kcc1yvf3zhpu3pgbuvqyb1i0",
"parentId": "cmisc00g4031n19ddbtrc9ilc",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "kcc1yvf3zhpu3pgbuvqyb1i0",
"inchikey": "CSCPPACGZOOCGX-UHFFFAOYSA-N",
"smiles": "CC(C)=O"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc00g5031p19ddvl4xxthg",
"routeId": "cmisc00g3031m19dd8k0alro1",
"moleculeId": "t0ravp9pyouq0bhdul35euit",
"parentId": "cmisc00g4031n19ddbtrc9ilc",
"reactionStepId": "ram4b3l3snh6xu5tk355dznm",
"isLeaf": false,
"molecule": {
"id": "t0ravp9pyouq0bhdul35euit",
"inchikey": "BHSDPDYFABJNLZ-UHFFFAOYSA-N",
"smiles": "Cc1ccc(C(=O)NC2CC2)cc1-c1ccc2c(=O)n(CC3CC3)cc(CN3CCCNCC3)c2c1"
},
"reactionStep": {
"id": "ram4b3l3snh6xu5tk355dznm",
"reactionHash": "31df9f25c7895685954246928f331d6343f8325f81425159332cf912d06b3411",
"template": null,
"metadata": "{\"ID\":\"US20090023746A1;0777;657992\",\"rsmi\":\"O=[CH:17][c:16]1[cH:15][n:10]([CH2:11][CH:12]2[CH2:13][CH2:14]2)[c:8](=[O:9])[c:7]2[cH:6][cH:5][c:4](-[c:3]3[c:2]([CH3:1])[cH:36][cH:35][c:28]([C:29](=[O:30])[NH:31][CH:32]4[CH2:33][CH2:34]4)[cH:27]3)[cH:26][c:25]21.[NH:18]1[CH2:19][CH2:20][CH2:21][NH:22][CH2:23][CH2:24]1>>[CH3:1][c:2]1[c:3](-[c:4]2[cH:5][cH:6][c:7]3[c:8](=[O:9])[n:10]([CH2:11][CH:12]4[CH2:13][CH2:14]4)[cH:15][c:16]([CH2:17][N:18]4[CH2:19][CH2:20][CH2:21][NH:22][CH2:23][CH2:24]4)[c:25]3[cH:26]2)[cH:27][c:28]([C:29](=[O:30])[NH:31][CH:32]2[CH2:33][CH2:34]2)[cH:35][cH:36]1\"}"
},
"children": [
{
"id": "cmisc00g5031q19ddyrngc260",
"routeId": "cmisc00g3031m19dd8k0alro1",
"moleculeId": "uj1xwxlljkjew03eiqwhpgeh",
"parentId": "cmisc00g5031p19ddvl4xxthg",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "uj1xwxlljkjew03eiqwhpgeh",
"inchikey": "FQUYSHZXSKYCSY-UHFFFAOYSA-N",
"smiles": "C1CNCCNC1"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc00g5031r19ddiaztpap9",
"routeId": "cmisc00g3031m19dd8k0alro1",
"moleculeId": "amvwceoir4xokhxoci4yrezq",
"parentId": "cmisc00g5031p19ddvl4xxthg",
"reactionStepId": "t9obalgxhxv39mbsba16mrdh",
"isLeaf": false,
"molecule": {
"id": "amvwceoir4xokhxoci4yrezq",
"inchikey": "OHCKWNSCNSQAIJ-UHFFFAOYSA-N",
"smiles": "Cc1ccc(C(=O)NC2CC2)cc1-c1ccc2c(=O)n(CC3CC3)cc(C=O)c2c1"
},
"reactionStep": {
"id": "t9obalgxhxv39mbsba16mrdh",
"reactionHash": "0b94ade250e35c43fbaaf4a3011d8f79d416e28a53b6d0fdefd22dc1d92a21f7",
"template": null,
"metadata": "{\"ID\":\"US20090023746A1;0719;657979\",\"rsmi\":\"Br[c:4]1[cH:5][cH:6][c:7]2[c:8](=[O:9])[n:10]([CH2:11][CH:12]3[CH2:13][CH2:14]3)[cH:15][c:16]([CH:17]=[O:18])[c:19]2[cH:20]1.CC1(C)OB([c:3]2[c:2]([CH3:1])[cH:30][cH:29][c:22]([C:23](=[O:24])[NH:25][CH:26]3[CH2:27][CH2:28]3)[cH:21]2)OC1(C)C>CCOC(C)=O.CN(C)C=O.O=C(O)O.[K+].[K+].c1ccc([PH](c2ccccc2)(c2ccccc2)[Pd]([PH](c2ccccc2)(c2ccccc2)c2ccccc2)([PH](c2ccccc2)(c2ccccc2)c2ccccc2)[PH](c2ccccc2)(c2ccccc2)c2ccccc2)cc1>[CH3:1][c:2]1[c:3](-[c:4]2[cH:5][cH:6][c:7]3[c:8](=[O:9])[n:10]([CH2:11][CH:12]4[CH2:13][CH2:14]4)[cH:15][c:16]([CH:17]=[O:18])[c:19]3[cH:20]2)[cH:21][c:22]([C:23](=[O:24])[NH:25][CH:26]2[CH2:27][CH2:28]2)[cH:29][cH:30]1\"}"
},
"children": [
{
"id": "cmisc00g5031s19dd76ar7g5y",
"routeId": "cmisc00g3031m19dd8k0alro1",
"moleculeId": "m03zfhdcquxkkawzexzqde50",
"parentId": "cmisc00g5031r19ddiaztpap9",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "m03zfhdcquxkkawzexzqde50",
"inchikey": "GLSSVRGOTTUQNM-UHFFFAOYSA-N",
"smiles": "Cc1ccc(C(=O)NC2CC2)cc1B1OC(C)(C)C(C)(C)O1"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc00g5031t19ddkd2ylgpc",
"routeId": "cmisc00g3031m19dd8k0alro1",
"moleculeId": "qv3j5ft37dq6y7jyqsq8za9r",
"parentId": "cmisc00g5031r19ddiaztpap9",
"reactionStepId": "wp3em2j07xryk6pp3hkrro0q",
"isLeaf": false,
"molecule": {
"id": "qv3j5ft37dq6y7jyqsq8za9r",
"inchikey": "VXKIGPDDANOPJU-UHFFFAOYSA-N",
"smiles": "O=Cc1cn(CC2CC2)c(=O)c2ccc(Br)cc12"
},
"reactionStep": {
"id": "wp3em2j07xryk6pp3hkrro0q",
"reactionHash": "6cdf8d9353a9f53452638df1a8f2e796e6586c9ade25a3d36ebe486c3796bdd9",
"template": null,
"metadata": "{\"ID\":\"US20090023746A1;0716;657978\",\"rsmi\":\"CN(C)[CH:2]=[O:1].[cH:3]1[cH:4][n:5]([CH2:6][CH:7]2[CH2:8][CH2:9]2)[c:10](=[O:11])[c:12]2[cH:13][cH:14][c:15]([Br:16])[cH:17][c:18]12>O=P(Cl)(Cl)Cl>[O:1]=[CH:2][c:3]1[cH:4][n:5]([CH2:6][CH:7]2[CH2:8][CH2:9]2)[c:10](=[O:11])[c:12]2[cH:13][cH:14][c:15]([Br:16])[cH:17][c:18]12\"}"
},
"children": [
{
"id": "cmisc00g6031u19ddzyfagbn0",
"routeId": "cmisc00g3031m19dd8k0alro1",
"moleculeId": "hw2999rtnway9imoo75xramw",
"parentId": "cmisc00g5031t19ddkd2ylgpc",
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"isLeaf": true,
"molecule": {
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"inchikey": "ZMXDDKWLCZADIW-UHFFFAOYSA-N",
"smiles": "CN(C)C=O"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc00g6031v19ddor0ghmnf",
"routeId": "cmisc00g3031m19dd8k0alro1",
"moleculeId": "ff8qhc6y77oomazcc3w6ac01",
"parentId": "cmisc00g5031t19ddkd2ylgpc",
"reactionStepId": "wxncoz1k515esn5creehp07n",
"isLeaf": false,
"molecule": {
"id": "ff8qhc6y77oomazcc3w6ac01",
"inchikey": "XTIUXAYOAXOAAG-UHFFFAOYSA-N",
"smiles": "O=c1c2ccc(Br)cc2ccn1CC1CC1"
},
"reactionStep": {
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"reactionHash": "ac47720028364448b235564c1ba67e08553ab497590368e1bdd020a3cfd97f52",
"template": null,
"metadata": "{\"ID\":\"US20090023746A1;0713;657977\",\"rsmi\":\"Br[CH2:13][CH:14]1[CH2:15][CH2:16]1.[O:1]=[c:2]1[c:3]2[cH:4][cH:5][c:6]([Br:7])[cH:8][c:9]2[cH:10][cH:11][nH:12]1>O.O=C(O)O.[Cs+].[Cs+]>[O:1]=[c:2]1[c:3]2[cH:4][cH:5][c:6]([Br:7])[cH:8][c:9]2[cH:10][cH:11][n:12]1[CH2:13][CH:14]1[CH2:15][CH2:16]1\"}"
},
"children": [
{
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"molecule": {
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"inchikey": "AEILLAXRDHDKDY-UHFFFAOYSA-N",
"smiles": "BrCC1CC1"
},
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},
{
"id": "cmisc00g6031x19ddih8hlprx",
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"isLeaf": true,
"molecule": {
"id": "h7bcvovb4r1k8g97bitrv3p9",
"inchikey": "ZDYXSEQHOVSTPA-UHFFFAOYSA-N",
"smiles": "Oc1nccc2cc(Br)ccc12"
},
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
]
}
]
}
}