Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1ccc2nc(N3CCN(C(=O)c4cc(S(C)(=O)=O)ccc4OC(C)C)CC3)sc2c1
InChiKey
SSYQBRZOTAIEKA-UHFFFAOYSA-N
Route Signature
ecf48884f4fd6c8e8e9a138f3fc0a4bd8107419ba794e4e12cdc68a0bd3f1a7f
Synthesis route with 3 steps (convergent)
Route tree structure (JSON format)
{
"route": {
"id": "cmisc07tl012e5iddofle81oz",
"signature": "ecf48884f4fd6c8e8e9a138f3fc0a4bd8107419ba794e4e12cdc68a0bd3f1a7f",
"length": 3,
"isConvergent": true
},
"target": {
"id": "cmisc07tl012d5idduv0g9zfi",
"benchmarkSetId": "cmisc07hg00005iddmvjgxdau",
"targetId": "n5-09415",
"moleculeId": "vgb3wuc92njqy2hkvstlrt6f",
"routeLength": 3,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "vgb3wuc92njqy2hkvstlrt6f",
"inchikey": "SSYQBRZOTAIEKA-UHFFFAOYSA-N",
"smiles": "COc1ccc2nc(N3CCN(C(=O)c4cc(S(C)(=O)=O)ccc4OC(C)C)CC3)sc2c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc07tl012f5iddq71l1dcr",
"routeId": "cmisc07tl012e5iddofle81oz",
"moleculeId": "vgb3wuc92njqy2hkvstlrt6f",
"parentId": null,
"reactionStepId": "s3azje7noxw4k49cedo6jdpm",
"isLeaf": false,
"molecule": {
"id": "vgb3wuc92njqy2hkvstlrt6f",
"inchikey": "SSYQBRZOTAIEKA-UHFFFAOYSA-N",
"smiles": "COc1ccc2nc(N3CCN(C(=O)c4cc(S(C)(=O)=O)ccc4OC(C)C)CC3)sc2c1"
},
"reactionStep": {
"id": "s3azje7noxw4k49cedo6jdpm",
"reactionHash": "307e62738f39adb4f6671c9e29ec2496b55ce513dcb92f6a67c19136047418c0",
"template": null,
"metadata": "{\"ID\":\"US07429585B2;0211;858042\",\"rsmi\":\"O[C:15](=[O:16])[c:17]1[c:18]([O:19][CH:20]([CH3:21])[CH3:22])[cH:23][cH:24][c:25]([S:26]([CH3:27])(=[O:28])=[O:29])[cH:30]1.[CH3:1][O:2][c:3]1[cH:4][c:5]2[c:6]([cH:7][cH:8]1)[n:9][c:10]([N:11]1[CH2:12][CH2:13][NH:14][CH2:31][CH2:32]1)[s:33]2>C1CCOC1>[CH3:1][O:2][c:3]1[cH:4][c:5]2[c:6]([cH:7][cH:8]1)[n:9][c:10]([N:11]1[CH2:12][CH2:13][N:14]([C:15](=[O:16])[c:17]3[c:18]([O:19][CH:20]([CH3:21])[CH3:22])[cH:23][cH:24][c:25]([S:26]([CH3:27])(=[O:28])=[O:29])[cH:30]3)[CH2:31][CH2:32]1)[s:33]2\"}"
},
"children": [
{
"id": "cmisc07tl012g5iddmjfdukv2",
"routeId": "cmisc07tl012e5iddofle81oz",
"moleculeId": "omxpv9hdaghxnybwg9fig8sn",
"parentId": "cmisc07tl012f5iddq71l1dcr",
"reactionStepId": "s9wtkwtkva61zle7e8r1h500",
"isLeaf": false,
"molecule": {
"id": "omxpv9hdaghxnybwg9fig8sn",
"inchikey": "NWXBHCBBFZOTOQ-UHFFFAOYSA-N",
"smiles": "CC(C)Oc1ccc(S(C)(=O)=O)cc1C(=O)O"
},
"reactionStep": {
"id": "s9wtkwtkva61zle7e8r1h500",
"reactionHash": "335025686eb3d81459e60be8e871c1c27ffaf3449cbc6ecb2ee36bac2caa48fe",
"template": null,
"metadata": "{\"ID\":\"US20060160788A1;0097;368404\",\"rsmi\":\"Cl[c:5]1[c:6]([C:7](=[O:8])[OH:9])[cH:10][c:11]([S:12]([CH3:13])(=[O:14])=[O:15])[cH:16][cH:17]1.[CH3:1][CH:2]([CH3:3])[OH:4]>CCN(CC)CC>[CH3:1][CH:2]([CH3:3])[O:4][c:5]1[c:6]([C:7](=[O:8])[OH:9])[cH:10][c:11]([S:12]([CH3:13])(=[O:14])=[O:15])[cH:16][cH:17]1\"}"
},
"children": [
{
"id": "cmisc07tm012i5iddhlnb2x8r",
"routeId": "cmisc07tl012e5iddofle81oz",
"moleculeId": "guiq4uormtv4ipif7d8q3r7y",
"parentId": "cmisc07tl012g5iddmjfdukv2",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "guiq4uormtv4ipif7d8q3r7y",
"inchikey": "KFZMGEQAYNKOFK-UHFFFAOYSA-N",
"smiles": "CC(C)O"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc07tm012j5idddznipqra",
"routeId": "cmisc07tl012e5iddofle81oz",
"moleculeId": "sf8tee62egqua54umswkswrk",
"parentId": "cmisc07tl012g5iddmjfdukv2",
"reactionStepId": "fgroajr6aeokk0ho5og8awfq",
"isLeaf": false,
"molecule": {
"id": "sf8tee62egqua54umswkswrk",
"inchikey": "SKWDIXBVQATQSG-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)c1ccc(Cl)c(C(=O)O)c1"
},
"reactionStep": {
"id": "fgroajr6aeokk0ho5og8awfq",
"reactionHash": "24ae65150ed414fc1921fedc6441881aa3ff9a370228f472cc67349e01f27cb6",
"template": null,
"metadata": "{\"ID\":\"US20060160788A1;0095;368403\",\"rsmi\":\"[CH3:1][S:2][c:5]1[cH:6][c:7]([C:8](=[O:9])[OH:10])[c:11]([Cl:12])[cH:13][cH:14]1.OS(O[OH:4])=[O:3]>CO.[K+]>[CH3:1][S:2](=[O:3])(=[O:4])[c:5]1[cH:6][c:7]([C:8](=[O:9])[OH:10])[c:11]([Cl:12])[cH:13][cH:14]1\"}"
},
"children": [
{
"id": "cmisc07tm012m5idddzo9yb36",
"routeId": "cmisc07tl012e5iddofle81oz",
"moleculeId": "a2l22en1kxa9dcss60j7bni4",
"parentId": "cmisc07tm012j5idddznipqra",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "a2l22en1kxa9dcss60j7bni4",
"inchikey": "HJDZJDJRUVAYTR-UHFFFAOYSA-N",
"smiles": "CSc1ccc(Cl)c(C(=O)O)c1"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc07tm012n5idd96u7b39l",
"routeId": "cmisc07tl012e5iddofle81oz",
"moleculeId": "s68nx23093ildj33cxme8xnl",
"parentId": "cmisc07tm012j5idddznipqra",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "s68nx23093ildj33cxme8xnl",
"inchikey": "AYSIGUCDFZQVQT-UHFFFAOYSA-N",
"smiles": "O=S(O)OO"
},
"reactionStep": null,
"children": []
}
]
}
]
},
{
"id": "cmisc07tl012h5iddmlmnf66y",
"routeId": "cmisc07tl012e5iddofle81oz",
"moleculeId": "jb182jyswbms9epgys3e7s8y",
"parentId": "cmisc07tl012f5iddq71l1dcr",
"reactionStepId": "aw4722deg347rcx8nocy022s",
"isLeaf": false,
"molecule": {
"id": "jb182jyswbms9epgys3e7s8y",
"inchikey": "KZRIGTDFSPUENO-UHFFFAOYSA-N",
"smiles": "COc1ccc2nc(N3CCNCC3)sc2c1"
},
"reactionStep": {
"id": "aw4722deg347rcx8nocy022s",
"reactionHash": "03b8043254216a3592c5528edfdb5cff0b4652b98e3213ad82e44de30aaaa06a",
"template": null,
"metadata": "{\"ID\":\"US07429585B2;0208;858041\",\"rsmi\":\"Cl[c:10]1[n:9][c:6]2[c:5]([cH:4][c:3]([O:2][CH3:1])[cH:8][cH:7]2)[s:17]1.[NH:11]1[CH2:12][CH2:13][NH:14][CH2:15][CH2:16]1>C1CCOC1.CCN(CC)CC>[CH3:1][O:2][c:3]1[cH:4][c:5]2[c:6]([cH:7][cH:8]1)[n:9][c:10]([N:11]1[CH2:12][CH2:13][NH:14][CH2:15][CH2:16]1)[s:17]2\"}"
},
"children": [
{
"id": "cmisc07tm012k5iddu5qvc4ym",
"routeId": "cmisc07tl012e5iddofle81oz",
"moleculeId": "bdrn9sc0m79r24owe28sdsu4",
"parentId": "cmisc07tl012h5iddmlmnf66y",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "bdrn9sc0m79r24owe28sdsu4",
"inchikey": "GLUUGHFHXGJENI-UHFFFAOYSA-N",
"smiles": "C1CNCCN1"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc07tm012l5iddyi6wk7s1",
"routeId": "cmisc07tl012e5iddofle81oz",
"moleculeId": "ti0khp0ykie0lpg3mp73n6pn",
"parentId": "cmisc07tl012h5iddmlmnf66y",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "ti0khp0ykie0lpg3mp73n6pn",
"inchikey": "FVUFTABOJFRHSU-UHFFFAOYSA-N",
"smiles": "COc1ccc2nc(Cl)sc2c1"
},
"reactionStep": null,
"children": []
}
]
}
]
}
}