Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCC(=C(c1ccc(O)cc1)c1ccc(OCCNC)cc1)c1ccc2occc2c1
InChiKey
ZMQAYSRXOZEDLQ-UHFFFAOYSA-N
Route Signature
45abb8ecb32304d5e3c5774d6b86cca1235a716159519f8e973fc0af8fbd56de
Synthesis route with 4 steps (convergent)
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzwyh012kzfdd9uho64aq",
"signature": "45abb8ecb32304d5e3c5774d6b86cca1235a716159519f8e973fc0af8fbd56de",
"length": 4,
"isConvergent": true
},
"target": {
"id": "cmisc0fx80192bodde9687mlo",
"benchmarkSetId": "cmisc0flu0000boddjstwifeo",
"targetId": "n5-03937",
"moleculeId": "dcuqk4orqpngaucpulojuhiu",
"routeLength": 4,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "dcuqk4orqpngaucpulojuhiu",
"inchikey": "ZMQAYSRXOZEDLQ-UHFFFAOYSA-N",
"smiles": "CCC(=C(c1ccc(O)cc1)c1ccc(OCCNC)cc1)c1ccc2occc2c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzwyh012lzfddjyzd5rio",
"routeId": "cmisbzwyh012kzfdd9uho64aq",
"moleculeId": "dcuqk4orqpngaucpulojuhiu",
"parentId": null,
"reactionStepId": "vmq84ih5mglu0nh3mypj0se3",
"isLeaf": false,
"molecule": {
"id": "dcuqk4orqpngaucpulojuhiu",
"inchikey": "ZMQAYSRXOZEDLQ-UHFFFAOYSA-N",
"smiles": "CCC(=C(c1ccc(O)cc1)c1ccc(OCCNC)cc1)c1ccc2occc2c1"
},
"reactionStep": {
"id": "vmq84ih5mglu0nh3mypj0se3",
"reactionHash": "fd38081154d59a18a683823ae6c743cf77f61bd2470511c91fea2f08bca9f952",
"template": null,
"metadata": "{\"ID\":\"US20150018341A1;0564;1638489\",\"rsmi\":\"Cl[CH2:27][CH2:26][O:25][c:24]1[cH:23][cH:22][c:21]([C:13](=[C:3]([CH2:2][CH3:1])[c:4]2[cH:5][c:6]3[c:7]([cH:8][cH:9]2)[o:10][cH:11][cH:12]3)[c:14]2[cH:15][cH:16][c:17]([OH:18])[cH:19][cH:20]2)[cH:31][cH:30]1.[NH2:28][CH3:29]>CO>[CH3:1][CH2:2][C:3]([c:4]1[cH:5][c:6]2[c:7]([cH:8][cH:9]1)[o:10][cH:11][cH:12]2)=[C:13]([c:14]1[cH:15][cH:16][c:17]([OH:18])[cH:19][cH:20]1)[c:21]1[cH:22][cH:23][c:24]([O:25][CH2:26][CH2:27][NH:28][CH3:29])[cH:30][cH:31]1\"}"
},
"children": [
{
"id": "cmisbzwyi012mzfdddee9r9no",
"routeId": "cmisbzwyh012kzfdd9uho64aq",
"moleculeId": "gdirfjc16kqgj9opypd0ys3j",
"parentId": "cmisbzwyh012lzfddjyzd5rio",
"reactionStepId": "kgme4xdmdaj1mkrdfwi5uj9m",
"isLeaf": false,
"molecule": {
"id": "gdirfjc16kqgj9opypd0ys3j",
"inchikey": "UJGMIYPPGJTOIA-UHFFFAOYSA-N",
"smiles": "CCC(=C(c1ccc(O)cc1)c1ccc(OCCCl)cc1)c1ccc2occc2c1"
},
"reactionStep": {
"id": "kgme4xdmdaj1mkrdfwi5uj9m",
"reactionHash": "eb4b64be4aeded7c063bd0a1a1097e77020c6353d5cedeeb0a820e0849dfc630",
"template": null,
"metadata": "{\"ID\":\"US20150018341A1;0562;1638488\",\"rsmi\":\"O=[C:13]([c:14]1[cH:15][cH:16][c:17]([OH:18])[cH:19][cH:20]1)[c:21]1[cH:22][cH:23][c:24]([O:25][CH2:26][CH2:27][Cl:28])[cH:29][cH:30]1.O=[C:3]([CH2:2][CH3:1])[c:4]1[cH:5][c:6]2[c:7]([cH:8][cH:9]1)[o:10][cH:11][cH:12]2>>[CH3:1][CH2:2][C:3]([c:4]1[cH:5][c:6]2[c:7]([cH:8][cH:9]1)[o:10][cH:11][cH:12]2)=[C:13]([c:14]1[cH:15][cH:16][c:17]([OH:18])[cH:19][cH:20]1)[c:21]1[cH:22][cH:23][c:24]([O:25][CH2:26][CH2:27][Cl:28])[cH:29][cH:30]1\"}"
},
"children": [
{
"id": "cmisbzwyi012ozfddj0cido21",
"routeId": "cmisbzwyh012kzfdd9uho64aq",
"moleculeId": "fq4kjrtckw9depoaefp8srzl",
"parentId": "cmisbzwyi012mzfdddee9r9no",
"reactionStepId": "ci1p707w9f63a6iauhn3w1wg",
"isLeaf": false,
"molecule": {
"id": "fq4kjrtckw9depoaefp8srzl",
"inchikey": "IUCHNPMSYRHLJT-UHFFFAOYSA-N",
"smiles": "CCC(=O)c1ccc2occc2c1"
},
"reactionStep": {
"id": "ci1p707w9f63a6iauhn3w1wg",
"reactionHash": "e8cde4b3bf4489b25516fdf3ea93dffb3f2128c46cd0cf3b681bd4ff007cf5d2",
"template": null,
"metadata": "{\"ID\":\"US20150018341A1;0560;1638487\",\"rsmi\":\"[CH3:1][CH2:2][C:3](=[O:4])[c:5]1[cH:6][c:7]2[c:8]([cH:9][cH:10]1)[O:11][CH2:12][CH2:13]2>C1COCCO1.N#CC1=C(C#N)C(=O)C(Cl)=C(Cl)C1=O>[CH3:1][CH2:2][C:3](=[O:4])[c:5]1[cH:6][c:7]2[c:8]([cH:9][cH:10]1)[o:11][cH:12][cH:13]2\"}"
},
"children": [
{
"id": "cmisbzwyi012qzfddgycg8t8n",
"routeId": "cmisbzwyh012kzfdd9uho64aq",
"moleculeId": "mazf61cr0fvkmfrjbk2uogj1",
"parentId": "cmisbzwyi012ozfddj0cido21",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "mazf61cr0fvkmfrjbk2uogj1",
"inchikey": "QYYIGDKFUBVDDO-UHFFFAOYSA-N",
"smiles": "CCC(=O)c1ccc2c(c1)CCO2"
},
"reactionStep": null,
"children": []
}
]
},
{
"id": "cmisbzwyi012pzfdd9a1funfw",
"routeId": "cmisbzwyh012kzfdd9uho64aq",
"moleculeId": "tlqdftm6ri1izonw9mta4383",
"parentId": "cmisbzwyi012mzfdddee9r9no",
"reactionStepId": "pc85nm8pk1nuntv724u2nr56",
"isLeaf": false,
"molecule": {
"id": "tlqdftm6ri1izonw9mta4383",
"inchikey": "KGNVZLHAZLQDNG-UHFFFAOYSA-N",
"smiles": "O=C(c1ccc(O)cc1)c1ccc(OCCCl)cc1"
},
"reactionStep": {
"id": "pc85nm8pk1nuntv724u2nr56",
"reactionHash": "e07c4b9902f510c1c08017c018daf45d326e2e5c16e12ae17f1cfbaab7d4d5bd",
"template": null,
"metadata": "{\"ID\":\"US20150018341A1;0463;1638446\",\"rsmi\":\"C[O:7][c:6]1[cH:5][cH:4][c:3]([C:2](=[O:1])[c:10]2[cH:11][cH:12][c:13]([O:14][CH2:15][CH2:16][Cl:17])[cH:18][cH:19]2)[cH:9][cH:8]1>BrB(Br)Br.ClCCl>[O:1]=[C:2]([c:3]1[cH:4][cH:5][c:6]([OH:7])[cH:8][cH:9]1)[c:10]1[cH:11][cH:12][c:13]([O:14][CH2:15][CH2:16][Cl:17])[cH:18][cH:19]1\"}"
},
"children": [
{
"id": "cmisbzwyi012rzfdd1erqgf3e",
"routeId": "cmisbzwyh012kzfdd9uho64aq",
"moleculeId": "qn2bgj19tdovixs7s4h5413q",
"parentId": "cmisbzwyi012pzfdd9a1funfw",
"reactionStepId": "p6h27wb4ktuahzfha454dnuy",
"isLeaf": false,
"molecule": {
"id": "qn2bgj19tdovixs7s4h5413q",
"inchikey": "YIGAIGXEKPGQKB-UHFFFAOYSA-N",
"smiles": "COc1ccc(C(=O)c2ccc(OCCCl)cc2)cc1"
},
"reactionStep": {
"id": "p6h27wb4ktuahzfha454dnuy",
"reactionHash": "f67b4408bd2d7b9cffb3827a48f16c990aff6349d78e949c4464579d0b310d42",
"template": null,
"metadata": "{\"ID\":\"US20150018341A1;0461;1638445\",\"rsmi\":\"Cl[C:7]([c:6]1[cH:5][cH:4][c:3]([O:2][CH3:1])[cH:20][cH:19]1)=[O:8].[cH:9]1[cH:10][cH:11][c:12]([O:13][CH2:14][CH2:15][Cl:16])[cH:17][cH:18]1>ClCCl.[Al+3].Cl.Cl.Cl>[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([C:7](=[O:8])[c:9]2[cH:10][cH:11][c:12]([O:13][CH2:14][CH2:15][Cl:16])[cH:17][cH:18]2)[cH:19][cH:20]1\"}"
},
"children": [
{
"id": "cmisbzwyi012szfddn5q7yeji",
"routeId": "cmisbzwyh012kzfdd9uho64aq",
"moleculeId": "lyh68dbv59t8spo9bswi04g2",
"parentId": "cmisbzwyi012rzfdd1erqgf3e",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "lyh68dbv59t8spo9bswi04g2",
"inchikey": "MXMOTZIXVICDSD-UHFFFAOYSA-N",
"smiles": "COc1ccc(C(=O)Cl)cc1"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzwyi012tzfddgxhjomb3",
"routeId": "cmisbzwyh012kzfdd9uho64aq",
"moleculeId": "sijhbz4d6mx9wvle5b66czc4",
"parentId": "cmisbzwyi012rzfdd1erqgf3e",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "sijhbz4d6mx9wvle5b66czc4",
"inchikey": "VQUYNUJARXBNPK-UHFFFAOYSA-N",
"smiles": "ClCCOc1ccccc1"
},
"reactionStep": null,
"children": []
}
]
}
]
}
]
},
{
"id": "cmisbzwyi012nzfddb512bxek",
"routeId": "cmisbzwyh012kzfdd9uho64aq",
"moleculeId": "iw8ufzc5gejsbk91qcweo557",
"parentId": "cmisbzwyh012lzfddjyzd5rio",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "iw8ufzc5gejsbk91qcweo557",
"inchikey": "BAVYZALUXZFZLV-UHFFFAOYSA-N",
"smiles": "CN"
},
"reactionStep": null,
"children": []
}
]
}
}