Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1ccc(C(Nc2c(Nc3cccc4[nH]c(=O)[nH]c34)c(=O)c2=O)C2(C)COC2)o1
InChiKey
HXOLNHWSFJEFLV-UHFFFAOYSA-N
Route Content Hash
8c570f4a8314f88b189c6c87729eac0ad663862278485cd09ffbd024af20bef3
Route Signature
62cfcfb897027c4637dc1efb5718008a51483868127238c658deaf054d773403
Synthesis route with 4 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzwuw00o7zfddudsrv4p5",
"signature": "62cfcfb897027c4637dc1efb5718008a51483868127238c658deaf054d773403",
"contentHash": "8c570f4a8314f88b189c6c87729eac0ad663862278485cd09ffbd024af20bef3",
"length": 4,
"isConvergent": true
},
"target": {
"id": "cmisc0ftn00r3boddj87fbm4t",
"benchmarkSetId": "cmisc0flu0000boddjstwifeo",
"targetId": "n5-01692",
"moleculeId": "r8zqc356klbpytl1nzkzkifi",
"routeLength": 4,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "r8zqc356klbpytl1nzkzkifi",
"inchikey": "HXOLNHWSFJEFLV-UHFFFAOYSA-N",
"smiles": "Cc1ccc(C(Nc2c(Nc3cccc4[nH]c(=O)[nH]c34)c(=O)c2=O)C2(C)COC2)o1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzwux00o8zfdduh0qcmys",
"routeId": "cmisbzwuw00o7zfddudsrv4p5",
"moleculeId": "r8zqc356klbpytl1nzkzkifi",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140309208A1;0323;1597319\",\"rsmi\":\"CCO[c:8]1[c:9]([NH:10][c:11]2[cH:12][cH:13][cH:14][c:15]3[c:16]2[nH:17][c:18](=[O:19])[nH:20]3)[c:21](=[O:22])[c:23]1=[O:24].[CH3:1][c:2]1[cH:3][cH:4][c:5]([CH:6]([NH2:7])[C:25]2([CH3:26])[CH2:27][O:28][CH2:29]2)[o:30]1>>[CH3:1][c:2]1[cH:3][cH:4][c:5]([CH:6]([NH:7][c:8]2[c:9]([NH:10][c:11]3[cH:12][cH:13][cH:14][c:15]4[c:16]3[nH:17][c:18](=[O:19])[nH:20]4)[c:21](=[O:22])[c:23]2=[O:24])[C:25]2([CH3:26])[CH2:27][O:28][CH2:29]2)[o:30]1\"}",
"molecule": {
"id": "r8zqc356klbpytl1nzkzkifi",
"inchikey": "HXOLNHWSFJEFLV-UHFFFAOYSA-N",
"smiles": "Cc1ccc(C(Nc2c(Nc3cccc4[nH]c(=O)[nH]c34)c(=O)c2=O)C2(C)COC2)o1"
},
"children": [
{
"id": "cmisbzwux00o9zfdds46fojyl",
"routeId": "cmisbzwuw00o7zfddudsrv4p5",
"moleculeId": "esenzv6p1s0elwy2hy4zuhxz",
"parentId": "cmisbzwux00o8zfdduh0qcmys",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140309208A1;0322;1597318\",\"rsmi\":\"CCO[c:5]1[c:4]([O:3][CH2:2][CH3:1])[c:19](=[O:20])[c:17]1=[O:18].[NH2:6][c:7]1[cH:8][cH:9][cH:10][c:11]2[c:12]1[nH:13][c:14](=[O:15])[nH:16]2>CCO>[CH3:1][CH2:2][O:3][c:4]1[c:5]([NH:6][c:7]2[cH:8][cH:9][cH:10][c:11]3[c:12]2[nH:13][c:14](=[O:15])[nH:16]3)[c:17](=[O:18])[c:19]1=[O:20]\"}",
"molecule": {
"id": "esenzv6p1s0elwy2hy4zuhxz",
"inchikey": "YMXNEIFVIIXJIO-UHFFFAOYSA-N",
"smiles": "CCOc1c(Nc2cccc3[nH]c(=O)[nH]c23)c(=O)c1=O"
},
"children": [
{
"id": "cmisbzwux00obzfddxdbnoa5k",
"routeId": "cmisbzwuw00o7zfddudsrv4p5",
"moleculeId": "rlgrqlzbv1x51yxvlmt32vlm",
"parentId": "cmisbzwux00o9zfdds46fojyl",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "rlgrqlzbv1x51yxvlmt32vlm",
"inchikey": "DFSFLZCLKYZYRD-UHFFFAOYSA-N",
"smiles": "CCOc1c(OCC)c(=O)c1=O"
},
"children": []
},
{
"id": "cmisbzwux00oczfddx7wmvf8a",
"routeId": "cmisbzwuw00o7zfddudsrv4p5",
"moleculeId": "qtnx9d5qnjjnnv8q6wu31bh2",
"parentId": "cmisbzwux00o9zfdds46fojyl",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "qtnx9d5qnjjnnv8q6wu31bh2",
"inchikey": "BCUSTVNWMJXDSE-UHFFFAOYSA-N",
"smiles": "Nc1cccc2[nH]c(=O)[nH]c12"
},
"children": []
}
]
},
{
"id": "cmisbzwux00oazfddc7ucsj0r",
"routeId": "cmisbzwuw00o7zfddudsrv4p5",
"moleculeId": "kve54hrxpkxwa4416bxq4jai",
"parentId": "cmisbzwux00o8zfdduh0qcmys",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140309208A1;0113;1597267\",\"rsmi\":\"[N-]=[N+]=[N:7][CH:6]([c:5]1[cH:4][cH:3][c:2]([CH3:1])[o:13]1)[C:8]1([CH3:9])[CH2:10][O:11][CH2:12]1>CCO.[H][H].[Pd]>[CH3:1][c:2]1[cH:3][cH:4][c:5]([CH:6]([NH2:7])[C:8]2([CH3:9])[CH2:10][O:11][CH2:12]2)[o:13]1\"}",
"molecule": {
"id": "kve54hrxpkxwa4416bxq4jai",
"inchikey": "CTXQEZBZQIPFCQ-UHFFFAOYSA-N",
"smiles": "Cc1ccc(C(N)C2(C)COC2)o1"
},
"children": [
{
"id": "cmisbzwuy00odzfddjxqk8nek",
"routeId": "cmisbzwuw00o7zfddudsrv4p5",
"moleculeId": "b1zyx19u2tnh4lnxfux7bplv",
"parentId": "cmisbzwux00oazfddc7ucsj0r",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140309208A1;0112;1597266\",\"rsmi\":\"O=P(c1ccccc1)(c1ccccc1)[N:7]=[N+:8]=[N-:9].O[CH:6]([c:5]1[cH:4][cH:3][c:2]([CH3:1])[o:15]1)[C:10]1([CH3:11])[CH2:12][O:13][CH2:14]1>C1CCC2=NCCCN2CC1.Cc1ccccc1>[CH3:1][c:2]1[cH:3][cH:4][c:5]([CH:6]([N:7]=[N+:8]=[N-:9])[C:10]2([CH3:11])[CH2:12][O:13][CH2:14]2)[o:15]1\"}",
"molecule": {
"id": "b1zyx19u2tnh4lnxfux7bplv",
"inchikey": "CABJPSKGLCGCMD-UHFFFAOYSA-N",
"smiles": "Cc1ccc(C(N=[N+]=[N-])C2(C)COC2)o1"
},
"children": [
{
"id": "cmisbzwuy00oezfddg9hdljh5",
"routeId": "cmisbzwuw00o7zfddudsrv4p5",
"moleculeId": "l30jg1fwoqcqnc3f123mjaxu",
"parentId": "cmisbzwuy00odzfddjxqk8nek",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20140309208A1;0111;1597265\",\"rsmi\":\"[CH3:1][c:2]1[cH:3][cH:4][cH:5][o:13]1.[CH:6](=[O:7])[C:8]1([CH3:9])[CH2:10][O:11][CH2:12]1>C1CCOC1.CCCCCC.Cl.[Li]CCCC.N>[CH3:1][c:2]1[cH:3][cH:4][c:5]([CH:6]([OH:7])[C:8]2([CH3:9])[CH2:10][O:11][CH2:12]2)[o:13]1\"}",
"molecule": {
"id": "l30jg1fwoqcqnc3f123mjaxu",
"inchikey": "KYSLWRXYVXHRRW-UHFFFAOYSA-N",
"smiles": "Cc1ccc(C(O)C2(C)COC2)o1"
},
"children": [
{
"id": "cmisbzwuy00ogzfddqkm36rxz",
"routeId": "cmisbzwuw00o7zfddudsrv4p5",
"moleculeId": "kb5jxrsuenlky0mlh46blye7",
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"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "kb5jxrsuenlky0mlh46blye7",
"inchikey": "DUQGFIKXKISULR-UHFFFAOYSA-N",
"smiles": "CC1(C=O)COC1"
},
"children": []
},
{
"id": "cmisbzwuy00ohzfdd47l95l78",
"routeId": "cmisbzwuw00o7zfddudsrv4p5",
"moleculeId": "e10arlbkaaa29sh7zgcbgedr",
"parentId": "cmisbzwuy00oezfddg9hdljh5",
"isLeaf": true,
"reactionHash": null,
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"metadata": null,
"molecule": {
"id": "e10arlbkaaa29sh7zgcbgedr",
"inchikey": "VQKFNUFAXTZWDK-UHFFFAOYSA-N",
"smiles": "Cc1ccco1"
},
"children": []
}
]
},
{
"id": "cmisbzwuy00ofzfddp80segff",
"routeId": "cmisbzwuw00o7zfddudsrv4p5",
"moleculeId": "u4lidylo469izlivzsn079o7",
"parentId": "cmisbzwuy00odzfddjxqk8nek",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "u4lidylo469izlivzsn079o7",
"inchikey": "MKRTXPORKIRPDG-UHFFFAOYSA-N",
"smiles": "[N-]=[N+]=NP(=O)(c1ccccc1)c1ccccc1"
},
"children": []
}
]
}
]
}
]
}
}