Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)(C)OC(=O)NC1(C2CCc3cc(Sc4cccc(OCc5ccccc5)c4)ccc3C2)COC(C)(C)OC1
InChiKey
DJQNAIUTQRTBHG-UHFFFAOYSA-N
Route Signature
b893b9703fcbd6cda0c98886656eb1a6c969b811ce3ca95af3b1fe60be94e40d
Synthesis route with 7 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzsvf007sxvddaosygom7",
"signature": "b893b9703fcbd6cda0c98886656eb1a6c969b811ce3ca95af3b1fe60be94e40d",
"length": 7,
"isConvergent": false
},
"target": {
"id": "cmisbzsvf007rxvddps0f3i5g",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-020/190",
"moleculeId": "rhwvkovwitki72wjcqi4bql4",
"routeLength": 7,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "rhwvkovwitki72wjcqi4bql4",
"inchikey": "DJQNAIUTQRTBHG-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)NC1(C2CCc3cc(Sc4cccc(OCc5ccccc5)c4)ccc3C2)COC(C)(C)OC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzsvh007txvddlnh1pe82",
"routeId": "cmisbzsvf007sxvddaosygom7",
"moleculeId": "rhwvkovwitki72wjcqi4bql4",
"parentId": null,
"reactionStepId": "z0wbz65nfwn28satxlq4hfwh",
"isLeaf": false,
"molecule": {
"id": "rhwvkovwitki72wjcqi4bql4",
"inchikey": "DJQNAIUTQRTBHG-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)NC1(C2CCc3cc(Sc4cccc(OCc5ccccc5)c4)ccc3C2)COC(C)(C)OC1"
},
"reactionStep": {
"id": "z0wbz65nfwn28satxlq4hfwh",
"reactionHash": "4bfa57320e034995017834a0d8748d2114df01bf7d0730e5b6fdf921df89af18",
"template": null,
"metadata": "{}"
},
"children": [
{
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"moleculeId": "um1xqjfz2wh6gw0aunu9eacg",
"parentId": "cmisbzsvh007txvddlnh1pe82",
"reactionStepId": "c9mlbh2yk3itlu7m1x5iuv1z",
"isLeaf": false,
"molecule": {
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"inchikey": "NYOVXAJESUOWJI-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)NC1(C2CCc3cc(OS(=O)(=O)C(F)(F)F)ccc3C2)COC(C)(C)OC1"
},
"reactionStep": {
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"reactionHash": "50edf8aa50e941ed90a3235317085e281841c6f620cf632b59f9a76a069b863c",
"template": null,
"metadata": "{}"
},
"children": [
{
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"moleculeId": "u5rmh35nfjunz7xovhc4xdqq",
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"reactionStepId": "em2uau2zzndkbnuzdi2z7m8j",
"isLeaf": false,
"molecule": {
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"inchikey": "UMHOKJLAIAZEMF-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)NC1(C2CCc3cc(O)ccc3C2)COC(C)(C)OC1"
},
"reactionStep": {
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"reactionHash": "c0ca9bb422e7b94a3be3759a85e1b2663b7f056f521388b993bb578ce9955da2",
"template": null,
"metadata": "{}"
},
"children": [
{
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"parentId": "cmisbzsvh007wxvdds2x40wax",
"reactionStepId": "tax7nlcaqmkzz9s9err73aeq",
"isLeaf": false,
"molecule": {
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"inchikey": "HIIAEBSYOGVQFC-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)NC(CO)(CO)C1CCc2cc(O)ccc2C1"
},
"reactionStep": {
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"reactionHash": "71bd42742460f96c1086c89e33ace5937bccb8819218eb60fc8a538e6dcbe9ce",
"template": null,
"metadata": "{}"
},
"children": [
{
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"moleculeId": "fqrb2g3v55yvlrjtvwohryhl",
"parentId": "cmisbzsvi007yxvddba43bacm",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
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"inchikey": "DYHSDKLCOJIUFX-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)OC(=O)OC(C)(C)C"
},
"reactionStep": null,
"children": []
},
{
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"routeId": "cmisbzsvf007sxvddaosygom7",
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"parentId": "cmisbzsvi007yxvddba43bacm",
"reactionStepId": "lr2ukkgv8sz5d3tccal7mncb",
"isLeaf": false,
"molecule": {
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"inchikey": "WVKUZTWBLWKFCL-UHFFFAOYSA-N",
"smiles": "NC(CO)(CO)C1CCc2cc(O)ccc2C1"
},
"reactionStep": {
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"template": null,
"metadata": "{}"
},
"children": [
{
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"moleculeId": "jd8kghrlrg94apqrnf46pyp8",
"parentId": "cmisbzsvi0081xvdd8bjt8xzp",
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"isLeaf": false,
"molecule": {
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"inchikey": "GTNTYNCIXMMRFI-UHFFFAOYSA-N",
"smiles": "OCC(CO)(NCc1ccccc1)C1=Cc2ccc(OCc3ccccc3)cc2CC1"
},
"reactionStep": {
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"template": null,
"metadata": "{}"
},
"children": [
{
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"moleculeId": "tmnf7i18gxsxssjvvebn0q43",
"parentId": "cmisbzsvi0082xvdd94qzf6r6",
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"isLeaf": true,
"molecule": {
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"inchikey": "WGQKYBSKWIADBV-UHFFFAOYSA-N",
"smiles": "NCc1ccccc1"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzsvi0084xvddb7irb43x",
"routeId": "cmisbzsvf007sxvddaosygom7",
"moleculeId": "ov7anufvbfi6ai3v01zrk3vx",
"parentId": "cmisbzsvi0082xvdd94qzf6r6",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
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"inchikey": "RXKJFZQQPQGTFL-UHFFFAOYSA-N",
"smiles": "O=C(CO)CO"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzsvj0085xvddic0rmtci",
"routeId": "cmisbzsvf007sxvddaosygom7",
"moleculeId": "hie73ce8h0tred0fciwkn7t3",
"parentId": "cmisbzsvi0082xvdd94qzf6r6",
"reactionStepId": "tn30214kly9k1zt32ho20xuw",
"isLeaf": false,
"molecule": {
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"inchikey": "MUADCSSPRCVHAE-UHFFFAOYSA-N",
"smiles": "OB(O)C1=Cc2ccc(OCc3ccccc3)cc2CC1"
},
"reactionStep": {
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"reactionHash": "ef3378b97cbbf16c17c1d1dc2af38dddebabc3f4d283d64c3915c193c3328ba6",
"template": null,
"metadata": "{}"
},
"children": [
{
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"molecule": {
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"inchikey": "YOQXQWKWEAXKTR-UHFFFAOYSA-N",
"smiles": "BrC1=Cc2ccc(OCc3ccccc3)cc2CC1"
},
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"children": []
},
{
"id": "cmisbzsvj0087xvdd2rvwhl85",
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"moleculeId": "dtju5e0s1obamr94c3pfvryl",
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"isLeaf": true,
"molecule": {
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"inchikey": "NHDIQVFFNDKAQU-UHFFFAOYSA-N",
"smiles": "CC(C)OB(OC(C)C)OC(C)C"
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}
]
}
]
}
]
}
]
},
{
"id": "cmisbzsvi007zxvddqx6y71r5",
"routeId": "cmisbzsvf007sxvddaosygom7",
"moleculeId": "ky2fvcxcfb3hm6jo8n9apfde",
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"molecule": {
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"smiles": "COC(C)(C)OC"
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}
]
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{
"id": "cmisbzsvh007xxvdddu6qxbu9",
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"molecule": {
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"inchikey": "DIOHEXPTUTVCNX-UHFFFAOYSA-N",
"smiles": "O=S(=O)(N(c1ccccc1)S(=O)(=O)C(F)(F)F)C(F)(F)F"
},
"reactionStep": null,
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}
]
},
{
"id": "cmisbzsvh007vxvdd3buly3eo",
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"molecule": {
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"inchikey": "ZXDKMWKLTPCOOG-UHFFFAOYSA-N",
"smiles": "Sc1cccc(OCc2ccccc2)c1"
},
"reactionStep": null,
"children": []
}
]
}
}