Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1cccc2cccc(Cn3c(SCCCC(=O)O)nc4ccccc43)c12
InChiKey
ZKULUEYUHDYCBK-UHFFFAOYSA-N
Route Content Hash
271bfaba3496ba9de67713e3ebda1bc3f70eec4a58dde57f4fc9b357e4dcec8e
Route Signature
c5acc3e444f1cf5ca3f25230ae7ebfe1b7baee22f62f0a8ddbd2bc8697a13bf9
Synthesis route with 3 steps (convergent)
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzwuj00n7zfddai7xjda5",
"signature": "c5acc3e444f1cf5ca3f25230ae7ebfe1b7baee22f62f0a8ddbd2bc8697a13bf9",
"contentHash": "271bfaba3496ba9de67713e3ebda1bc3f70eec4a58dde57f4fc9b357e4dcec8e",
"length": 3,
"isConvergent": true
},
"target": {
"id": "cmisc0ftc00pxbodd4pvbjhse",
"benchmarkSetId": "cmisc0flu0000boddjstwifeo",
"targetId": "n5-04837",
"moleculeId": "fnaxxje94nlishp5ebqsxa8u",
"routeLength": 3,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "fnaxxje94nlishp5ebqsxa8u",
"inchikey": "ZKULUEYUHDYCBK-UHFFFAOYSA-N",
"smiles": "Cc1cccc2cccc(Cn3c(SCCCC(=O)O)nc4ccccc43)c12"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzwuj00n8zfdd5a5kw3bu",
"routeId": "cmisbzwuj00n7zfddai7xjda5",
"moleculeId": "fnaxxje94nlishp5ebqsxa8u",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20030083315A1;0162;71204\",\"rsmi\":\"CC[O:21][C:19]([CH2:18][CH2:17][CH2:16][S:15][c:14]1[n:13]([CH2:12][c:11]2[c:3]3[c:2]([CH3:1])[cH:7][cH:6][cH:5][c:4]3[cH:8][cH:9][cH:10]2)[c:24]2[c:23]([n:22]1)[cH:28][cH:27][cH:26][cH:25]2)=[O:20]>CO.O.O=C(O)CC(O)(CC(=O)O)C(=O)O.[Na+].O>[CH3:1][c:2]1[c:3]2[c:4]([cH:5][cH:6][cH:7]1)[cH:8][cH:9][cH:10][c:11]2[CH2:12][n:13]1[c:14]([S:15][CH2:16][CH2:17][CH2:18][C:19](=[O:20])[OH:21])[n:22][c:23]2[c:24]1[cH:25][cH:26][cH:27][cH:28]2\"}",
"molecule": {
"id": "fnaxxje94nlishp5ebqsxa8u",
"inchikey": "ZKULUEYUHDYCBK-UHFFFAOYSA-N",
"smiles": "Cc1cccc2cccc(Cn3c(SCCCC(=O)O)nc4ccccc43)c12"
},
"children": [
{
"id": "cmisbzwuk00n9zfdd73uijme4",
"routeId": "cmisbzwuj00n7zfddai7xjda5",
"moleculeId": "szv2ubt1z8jp17bsqw12lme2",
"parentId": "cmisbzwuj00n8zfdd5a5kw3bu",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20030083315A1;0160;71203\",\"rsmi\":\"Br[CH2:19][c:20]1[cH:21][cH:22][cH:23][c:24]2[cH:25][cH:26][cH:27][c:28]([CH3:29])[c:30]12.[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][CH2:7][CH2:8][S:9][c:10]1[n:11][c:12]2[c:13]([cH:14][cH:15][cH:16][cH:17]2)[nH:18]1>CN(C)C=O.O=C(O)O.[K+].[K+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][CH2:7][CH2:8][S:9][c:10]1[n:11][c:12]2[c:13]([cH:14][cH:15][cH:16][cH:17]2)[n:18]1[CH2:19][c:20]1[cH:21][cH:22][cH:23][c:24]2[cH:25][cH:26][cH:27][c:28]([CH3:29])[c:30]12\"}",
"molecule": {
"id": "szv2ubt1z8jp17bsqw12lme2",
"inchikey": "RWLTZRIJPFVLHK-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CCCSc1nc2ccccc2n1Cc1cccc2cccc(C)c12"
},
"children": [
{
"id": "cmisbzwuk00nazfddd3fmuwis",
"routeId": "cmisbzwuj00n7zfddai7xjda5",
"moleculeId": "ysefz8agw1n4ydf5q9885032",
"parentId": "cmisbzwuk00n9zfdd73uijme4",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20030083315A1;0149;71198\",\"rsmi\":\"Br[CH2:8][CH2:7][CH2:6][C:4]([O:3][CH2:2][CH3:1])=[O:5].[SH:9][c:10]1[n:11][c:12]2[c:13]([cH:14][cH:15][cH:16][cH:17]2)[nH:18]1>CCN(CC)CC.Cc1ccccc1.O>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][CH2:7][CH2:8][S:9][c:10]1[n:11][c:12]2[c:13]([cH:14][cH:15][cH:16][cH:17]2)[nH:18]1\"}",
"molecule": {
"id": "ysefz8agw1n4ydf5q9885032",
"inchikey": "ZLLRWPQQYDNJQS-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CCCSc1nc2ccccc2[nH]1"
},
"children": [
{
"id": "cmisbzwuk00nczfdd7adqqy8z",
"routeId": "cmisbzwuj00n7zfddai7xjda5",
"moleculeId": "nb5dkdxs5utmz2t58i3y7o5z",
"parentId": "cmisbzwuk00nazfddd3fmuwis",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "XBPOBCXHALHJFP-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CCCBr"
},
"children": []
},
{
"id": "cmisbzwuk00ndzfddntrif47k",
"routeId": "cmisbzwuj00n7zfddai7xjda5",
"moleculeId": "nr2wj0op2jqftsfe9bebkmrn",
"parentId": "cmisbzwuk00nazfddd3fmuwis",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "nr2wj0op2jqftsfe9bebkmrn",
"inchikey": "YHMYGUUIMTVXNW-UHFFFAOYSA-N",
"smiles": "Sc1nc2ccccc2[nH]1"
},
"children": []
}
]
},
{
"id": "cmisbzwuk00nbzfddrh87vggi",
"routeId": "cmisbzwuj00n7zfddai7xjda5",
"moleculeId": "li9stswyszhtseursmxdlihq",
"parentId": "cmisbzwuk00n9zfdd73uijme4",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20030083315A1;0158;71202\",\"rsmi\":\"O=C1CCC(=O)N1[Br:13].[CH3:1][c:2]1[c:3]2[c:4]([cH:5][cH:6][cH:7]1)[cH:8][cH:9][cH:10][c:11]2[CH3:12]>CC(C)(C#N)N=NC(C)(C)C#N.ClC(Cl)(Cl)Cl>[CH3:1][c:2]1[c:3]2[c:4]([cH:5][cH:6][cH:7]1)[cH:8][cH:9][cH:10][c:11]2[CH2:12][Br:13]\"}",
"molecule": {
"id": "li9stswyszhtseursmxdlihq",
"inchikey": "YWHWIWITJVJDJZ-UHFFFAOYSA-N",
"smiles": "Cc1cccc2cccc(CBr)c12"
},
"children": [
{
"id": "cmisbzwuk00nezfddq5ddvhoh",
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"isLeaf": true,
"reactionHash": null,
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"metadata": null,
"molecule": {
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"inchikey": "XAABPYINPXYOLM-UHFFFAOYSA-N",
"smiles": "Cc1cccc2cccc(C)c12"
},
"children": []
},
{
"id": "cmisbzwul00nfzfddf1akx2ho",
"routeId": "cmisbzwuj00n7zfddai7xjda5",
"moleculeId": "lk19umm8fdaaxtl1jqdxm7dp",
"parentId": "cmisbzwuk00nbzfddrh87vggi",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "lk19umm8fdaaxtl1jqdxm7dp",
"inchikey": "PCLIMKBDDGJMGD-UHFFFAOYSA-N",
"smiles": "O=C1CCC(=O)N1Br"
},
"children": []
}
]
}
]
}
]
}
}