Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Nc1ccc(N2CCCCC2)cc1-c1cc(Oc2cccc(C(F)(F)F)c2)ncn1
InChiKey
HCRVPPQATMJHIF-UHFFFAOYSA-N
Route Content Hash
7cf3763ec306327723369f04d7bff84f65a196eebab7ee43d005e9859b5f1aec
Route Signature
d0b5c9bb4aef2c25c2655bf996cf2d344ab44b1389f577d0ce54fcaadb90595e
Synthesis route with 5 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0ai2028u7qdd3822ms7y",
"signature": "d0b5c9bb4aef2c25c2655bf996cf2d344ab44b1389f577d0ce54fcaadb90595e",
"contentHash": "7cf3763ec306327723369f04d7bff84f65a196eebab7ee43d005e9859b5f1aec",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisc0ai2028t7qddiqte7xz9",
"benchmarkSetId": "cmisc09u000007qddhq6eczgb",
"targetId": "n5-00722",
"moleculeId": "xygobmiokvge0iokn0ub4vpe",
"routeLength": 5,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "xygobmiokvge0iokn0ub4vpe",
"inchikey": "HCRVPPQATMJHIF-UHFFFAOYSA-N",
"smiles": "Nc1ccc(N2CCCCC2)cc1-c1cc(Oc2cccc(C(F)(F)F)c2)ncn1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc0ai3028v7qdd5mt5qi7o",
"routeId": "cmisc0ai2028u7qdd3822ms7y",
"moleculeId": "xygobmiokvge0iokn0ub4vpe",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08916569B2;0326;1557042\",\"rsmi\":\"O=[N+:1]([O-])[c:2]1[c:3](-[c:4]2[n:5][cH:6][n:7][c:8]([O:9][c:10]3[cH:11][c:12]([C:13]([F:14])([F:15])[F:16])[cH:17][cH:18][cH:19]3)[cH:20]2)[cH:21][c:22]([N:23]2[CH2:24][CH2:25][CH2:26][CH2:27][CH2:28]2)[cH:29][cH:30]1>CCOC(C)=O.CO.[Pd]>[NH2:1][c:2]1[c:3](-[c:4]2[n:5][cH:6][n:7][c:8]([O:9][c:10]3[cH:11][c:12]([C:13]([F:14])([F:15])[F:16])[cH:17][cH:18][cH:19]3)[cH:20]2)[cH:21][c:22]([N:23]2[CH2:24][CH2:25][CH2:26][CH2:27][CH2:28]2)[cH:29][cH:30]1\"}",
"molecule": {
"id": "xygobmiokvge0iokn0ub4vpe",
"inchikey": "HCRVPPQATMJHIF-UHFFFAOYSA-N",
"smiles": "Nc1ccc(N2CCCCC2)cc1-c1cc(Oc2cccc(C(F)(F)F)c2)ncn1"
},
"children": [
{
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"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08916569B2;0325;1557041\",\"rsmi\":\"Cl[c:10]1[n:9][cH:8][n:7][c:6](-[c:5]2[c:4]([N+:2](=[O:1])[O-:3])[cH:32][cH:31][c:24]([N:25]3[CH2:26][CH2:27][CH2:28][CH2:29][CH2:30]3)[cH:23]2)[cH:22]1.[OH:11][c:12]1[cH:13][c:14]([C:15]([F:16])([F:17])[F:18])[cH:19][cH:20][cH:21]1>CN(C)C=O.O=C(O)O.[K+].[K+]>[O:1]=[N+:2]([O-:3])[c:4]1[c:5](-[c:6]2[n:7][cH:8][n:9][c:10]([O:11][c:12]3[cH:13][c:14]([C:15]([F:16])([F:17])[F:18])[cH:19][cH:20][cH:21]3)[cH:22]2)[cH:23][c:24]([N:25]2[CH2:26][CH2:27][CH2:28][CH2:29][CH2:30]2)[cH:31][cH:32]1\"}",
"molecule": {
"id": "gv9ypxxpfafuzp2axcihtv3b",
"inchikey": "CLTSVKVSIXWULE-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1ccc(N2CCCCC2)cc1-c1cc(Oc2cccc(C(F)(F)F)c2)ncn1"
},
"children": [
{
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"moleculeId": "lwvr45u67vvfrqwlsmooky0y",
"parentId": "cmisc0ai3028w7qddt6095igx",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08916569B2;0299;1557032\",\"rsmi\":\"CC1(C)OB([c:5]2[c:4]([N+:2](=[O:1])[O-:3])[cH:22][cH:21][c:14]([N:15]3[CH2:16][CH2:17][CH2:18][CH2:19][CH2:20]3)[cH:13]2)OC1(C)C.Cl[c:6]1[cH:7][c:8]([Cl:9])[n:10][cH:11][n:12]1>C1COCCO1.Cl[Pd](Cl)([PH](c1ccccc1)(c1ccccc1)c1ccccc1)[PH](c1ccccc1)(c1ccccc1)c1ccccc1.O.O=P(O)(O)O.[K+].[K+].[K+].c1ccc([As](c2ccccc2)c2ccccc2)cc1>[O:1]=[N+:2]([O-:3])[c:4]1[c:5](-[c:6]2[cH:7][c:8]([Cl:9])[n:10][cH:11][n:12]2)[cH:13][c:14]([N:15]2[CH2:16][CH2:17][CH2:18][CH2:19][CH2:20]2)[cH:21][cH:22]1\"}",
"molecule": {
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"inchikey": "HGKIGMYVUWNGRQ-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1ccc(N2CCCCC2)cc1-c1cc(Cl)ncn1"
},
"children": [
{
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"moleculeId": "c444ajp67e8atzu6tij9z6ce",
"parentId": "cmisc0ai3028x7qdd0abay8m4",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08916569B2;0279;1557021\",\"rsmi\":\"Br[c:6]1[c:7]([N+:8](=[O:9])[O-:10])[cH:11][cH:12][c:13]([N:14]2[CH2:15][CH2:16][CH2:17][CH2:18][CH2:19]2)[cH:20]1.CC1(C)OB([B:5]2[O:4][C:2]([CH3:1])([CH3:3])[C:22]([CH3:23])([CH3:24])[O:21]2)OC1(C)C>CC(=O)O.CS(C)=O.Cl[Pd]Cl.[Fe+2].[K+]>[CH3:1][C:2]1([CH3:3])[O:4][B:5]([c:6]2[c:7]([N+:8](=[O:9])[O-:10])[cH:11][cH:12][c:13]([N:14]3[CH2:15][CH2:16][CH2:17][CH2:18][CH2:19]3)[cH:20]2)[O:21][C:22]1([CH3:23])[CH3:24]\"}",
"molecule": {
"id": "c444ajp67e8atzu6tij9z6ce",
"inchikey": "ATOXGVCTPWNKTK-UHFFFAOYSA-N",
"smiles": "CC1(C)OB(c2cc(N3CCCCC3)ccc2[N+](=O)[O-])OC1(C)C"
},
"children": [
{
"id": "cmisc0ai302917qddnx4l3mpz",
"routeId": "cmisc0ai2028u7qdd3822ms7y",
"moleculeId": "i3n48q7plwaq0oz9th5dsywf",
"parentId": "cmisc0ai3028z7qddec2audmm",
"isLeaf": true,
"reactionHash": null,
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"metadata": null,
"molecule": {
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"inchikey": "IPWKHHSGDUIRAH-UHFFFAOYSA-N",
"smiles": "CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C"
},
"children": []
},
{
"id": "cmisc0ai402927qddbi7t3mxl",
"routeId": "cmisc0ai2028u7qdd3822ms7y",
"moleculeId": "jvuic3u0l4yc4oeve4g0kg2g",
"parentId": "cmisc0ai3028z7qddec2audmm",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US08916569B2;0278;1557020\",\"rsmi\":\"F[c:8]1[cH:7][c:5]([Br:6])[c:4]([N+:2](=[O:1])[O-:3])[cH:16][cH:15]1.[NH:9]1[CH2:10][CH2:11][CH2:12][CH2:13][CH2:14]1>CN(C)C=O.O=C(O)O.[K+].[K+]>[O:1]=[N+:2]([O-:3])[c:4]1[c:5]([Br:6])[cH:7][c:8]([N:9]2[CH2:10][CH2:11][CH2:12][CH2:13][CH2:14]2)[cH:15][cH:16]1\"}",
"molecule": {
"id": "jvuic3u0l4yc4oeve4g0kg2g",
"inchikey": "IFPALIOJOQUXQY-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1ccc(N2CCCCC2)cc1Br"
},
"children": [
{
"id": "cmisc0ai402937qdd4sklczs5",
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"moleculeId": "lr13r2z1ygsvvetvv453t1oe",
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"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
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"inchikey": "NQRYJNQNLNOLGT-UHFFFAOYSA-N",
"smiles": "C1CCNCC1"
},
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},
{
"id": "cmisc0ai402947qddyeacjx9w",
"routeId": "cmisc0ai2028u7qdd3822ms7y",
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"molecule": {
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"inchikey": "VGYVBEJDXIPSDL-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1ccc(F)cc1Br"
},
"children": []
}
]
}
]
},
{
"id": "cmisc0ai302907qddy66fxc5k",
"routeId": "cmisc0ai2028u7qdd3822ms7y",
"moleculeId": "to5sx768pp3sczzx8u41jlxn",
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"isLeaf": true,
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"molecule": {
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"inchikey": "XJPZKYIHCLDXST-UHFFFAOYSA-N",
"smiles": "Clc1cc(Cl)ncn1"
},
"children": []
}
]
},
{
"id": "cmisc0ai3028y7qddfn2wgjv6",
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"moleculeId": "dnoobpkm5nnhxri1eoq59db2",
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"reactionHash": null,
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"molecule": {
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"inchikey": "UGEJOEBBMPOJMT-UHFFFAOYSA-N",
"smiles": "Oc1cccc(C(F)(F)F)c1"
},
"children": []
}
]
}
]
}
}