Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COC[C@H](C)COCc1ccc([C@@]2(O)CCN(C(=O)OC(C)(C)C)C[C@@H]2c2noc(-c3ccccc3CCNC(C)=O)c2Br)cc1
InChiKey
BVSMLKDTACOGOF-ZNUBFMBGSA-N
Route Signature
b6c379b78ecc84aa29108c5dd6a78733045de0976f854c5e0db915cab408b0ab
Synthesis route with 7 steps (convergent)
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzsw800aexvddvw8nw7zk",
"signature": "b6c379b78ecc84aa29108c5dd6a78733045de0976f854c5e0db915cab408b0ab",
"length": 7,
"isConvergent": true
},
"target": {
"id": "cmisbzsw800adxvddhx3esh4c",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-025/190",
"moleculeId": "ee3wzicwkl51ff498t1lbugl",
"routeLength": 7,
"isConvergent": true,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "ee3wzicwkl51ff498t1lbugl",
"inchikey": "BVSMLKDTACOGOF-ZNUBFMBGSA-N",
"smiles": "COC[C@H](C)COCc1ccc([C@@]2(O)CCN(C(=O)OC(C)(C)C)C[C@@H]2c2noc(-c3ccccc3CCNC(C)=O)c2Br)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzsw900afxvdd2d6wy5xe",
"routeId": "cmisbzsw800aexvddvw8nw7zk",
"moleculeId": "ee3wzicwkl51ff498t1lbugl",
"parentId": null,
"reactionStepId": "ygtaw4y7xl5fakfuolk2y3q5",
"isLeaf": false,
"molecule": {
"id": "ee3wzicwkl51ff498t1lbugl",
"inchikey": "BVSMLKDTACOGOF-ZNUBFMBGSA-N",
"smiles": "COC[C@H](C)COCc1ccc([C@@]2(O)CCN(C(=O)OC(C)(C)C)C[C@@H]2c2noc(-c3ccccc3CCNC(C)=O)c2Br)cc1"
},
"reactionStep": {
"id": "ygtaw4y7xl5fakfuolk2y3q5",
"reactionHash": "a6ea6d59c68fb76ebbda2cf732c29c1ff8210be81bbe3f4d25d675008951db65",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzswa00agxvdd8u9nter1",
"routeId": "cmisbzsw800aexvddvw8nw7zk",
"moleculeId": "eyw3cwgz1k5e18ji5jqncqo3",
"parentId": "cmisbzsw900afxvdd2d6wy5xe",
"reactionStepId": "vj8thbertdg47x2x21pdlqb3",
"isLeaf": false,
"molecule": {
"id": "eyw3cwgz1k5e18ji5jqncqo3",
"inchikey": "KSOAPNGZGYPSFD-UHFFFAOYSA-N",
"smiles": "CC(=O)NCCc1ccccc1C#CBr"
},
"reactionStep": {
"id": "vj8thbertdg47x2x21pdlqb3",
"reactionHash": "9b88d5641d168b8cc17c350357743e93ba2721b21430636a348392e2298ae2c1",
"template": null,
"metadata": "{}"
},
"children": [
{
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"routeId": "cmisbzsw800aexvddvw8nw7zk",
"moleculeId": "gna5q6lqw7n5hsym1hg8t0ui",
"parentId": "cmisbzswa00agxvdd8u9nter1",
"reactionStepId": "hhm0wh0tmlnkgr0zllh7eopf",
"isLeaf": false,
"molecule": {
"id": "gna5q6lqw7n5hsym1hg8t0ui",
"inchikey": "SAENWNDUSMOTOJ-UHFFFAOYSA-N",
"smiles": "CC(=O)NCCc1ccccc1C#C[Si](C)(C)C"
},
"reactionStep": {
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"reactionHash": "46dce69d17bb9f6e69a964e318db322da47cb49b040d70d40686b0c727e3ad67",
"template": null,
"metadata": "{}"
},
"children": [
{
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"moleculeId": "cssxldth70rl6oepzax0zncs",
"parentId": "cmisbzswa00aixvddx92p1cfv",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
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"inchikey": "CWMFRHBXRUITQE-UHFFFAOYSA-N",
"smiles": "C#C[Si](C)(C)C"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzswb00anxvdd7jkt85ga",
"routeId": "cmisbzsw800aexvddvw8nw7zk",
"moleculeId": "s21ke524so13reyfwsnn5qca",
"parentId": "cmisbzswa00aixvddx92p1cfv",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "s21ke524so13reyfwsnn5qca",
"inchikey": "VVSUNRPCFIIDQL-UHFFFAOYSA-N",
"smiles": "CC(=O)NCCc1ccccc1Br"
},
"reactionStep": null,
"children": []
}
]
},
{
"id": "cmisbzswa00ajxvddg7gmu47o",
"routeId": "cmisbzsw800aexvddvw8nw7zk",
"moleculeId": "lk19umm8fdaaxtl1jqdxm7dp",
"parentId": "cmisbzswa00agxvdd8u9nter1",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "lk19umm8fdaaxtl1jqdxm7dp",
"inchikey": "PCLIMKBDDGJMGD-UHFFFAOYSA-N",
"smiles": "O=C1CCC(=O)N1Br"
},
"reactionStep": null,
"children": []
}
]
},
{
"id": "cmisbzswa00ahxvddv920mbuj",
"routeId": "cmisbzsw800aexvddvw8nw7zk",
"moleculeId": "spbefd546w7yybb70fy4scm3",
"parentId": "cmisbzsw900afxvdd2d6wy5xe",
"reactionStepId": "v7sv25cbzz4dh98hr2go8dcz",
"isLeaf": false,
"molecule": {
"id": "spbefd546w7yybb70fy4scm3",
"inchikey": "BVUAHHHOJAWLEA-NYDSKATKSA-N",
"smiles": "COC[C@H](C)COCc1ccc([C@@]2(O)CCN(C(=O)OC(C)(C)C)C[C@@H]2C=NO)cc1"
},
"reactionStep": {
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"reactionHash": "7634531f7ee1b8988ae1a29d2bde62f98a3e98795960812d0eddaf5fc7ae283a",
"template": null,
"metadata": "{}"
},
"children": [
{
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"routeId": "cmisbzsw800aexvddvw8nw7zk",
"moleculeId": "tux1nz8cpypjam4uqr1ddmvh",
"parentId": "cmisbzswa00ahxvddv920mbuj",
"reactionStepId": "pttb6xsea3bzbp3erplp9puq",
"isLeaf": false,
"molecule": {
"id": "tux1nz8cpypjam4uqr1ddmvh",
"inchikey": "HQBBBMRHELUYGD-WGGBDISSSA-N",
"smiles": "COC[C@H](C)COCc1ccc([C@@]2(O)CCN(C(=O)OC(C)(C)C)C[C@@H]2C=O)cc1"
},
"reactionStep": {
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"reactionHash": "17d5b8f4d4d1c528e57d70b274571979114c97d9f4661be829dc2d501da61f03",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzswb00aoxvddalcr52hv",
"routeId": "cmisbzsw800aexvddvw8nw7zk",
"moleculeId": "zlkbs0r51po56pfoef7xotqt",
"parentId": "cmisbzswa00akxvdd1ll5oueo",
"reactionStepId": "kpun6y3x3lloi6n3jfcjizjo",
"isLeaf": false,
"molecule": {
"id": "zlkbs0r51po56pfoef7xotqt",
"inchikey": "MNEPHLAIDPADGX-WGGBDISSSA-N",
"smiles": "COC[C@H](C)COCc1ccc([C@@]2(O)CCN(C(=O)OC(C)(C)C)C[C@@H]2CO)cc1"
},
"reactionStep": {
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"reactionHash": "6db38017da8c5983a78677e60f3c41df67ed4b0837a881960f6846b80ad9218b",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzswb00apxvddp3usdf1u",
"routeId": "cmisbzsw800aexvddvw8nw7zk",
"moleculeId": "fqrb2g3v55yvlrjtvwohryhl",
"parentId": "cmisbzswb00aoxvddalcr52hv",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "fqrb2g3v55yvlrjtvwohryhl",
"inchikey": "DYHSDKLCOJIUFX-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)OC(=O)OC(C)(C)C"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzswb00aqxvddnbheobla",
"routeId": "cmisbzsw800aexvddvw8nw7zk",
"moleculeId": "cirvfrql6a04htdbqyx361bn",
"parentId": "cmisbzswb00aoxvddalcr52hv",
"reactionStepId": "rklhlgf2sma303xg60vkuu2i",
"isLeaf": false,
"molecule": {
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"inchikey": "REAUUZQCYNXRHC-LXKSKSEUSA-N",
"smiles": "COC[C@H](C)COCc1ccc(C2(O)CCN(Cc3ccccc3)CC2CO)cc1"
},
"reactionStep": {
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"reactionHash": "b3d43ffb171170424fe04d1a9d81a746f4853bd337d1ebb4e502016a4ce580c4",
"template": null,
"metadata": "{}"
},
"children": [
{
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"routeId": "cmisbzsw800aexvddvw8nw7zk",
"moleculeId": "bmj3ipxc5a2ront60j3v4syc",
"parentId": "cmisbzswb00aqxvddnbheobla",
"reactionStepId": "rqr1w1wkma5pvimcc5tkwb6k",
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"molecule": {
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"inchikey": "DABOQOSGXCTPOX-USWJFHICSA-N",
"smiles": "COC[C@H](C)COCc1ccc(C2(O)CCN(Cc3ccccc3)CC2COC(c2ccccc2)(c2ccccc2)c2ccccc2)cc1"
},
"reactionStep": {
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"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzswb00asxvdd4zledu4z",
"routeId": "cmisbzsw800aexvddvw8nw7zk",
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"molecule": {
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"inchikey": "RWPUBXVEDLEIPS-JTQLQIEISA-N",
"smiles": "COC[C@H](C)COCc1ccc(Br)cc1"
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"reactionStep": {
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"metadata": "{}"
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"children": [
{
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"molecule": {
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"smiles": "COC[C@H](C)CO"
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{
"id": "cmisbzswc00avxvddlc5334vl",
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"molecule": {
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"smiles": "ClCc1ccc(Br)cc1"
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},
{
"id": "cmisbzswb00atxvddr2fp8x9v",
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"molecule": {
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"smiles": "O=C1CCN(Cc2ccccc2)CC1COC(c1ccccc1)(c1ccccc1)c1ccccc1"
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}
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}
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},
{
"id": "cmisbzswa00alxvddwkzdcdt1",
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"moleculeId": "b3s0omgftr7h7fhmhw87veqp",
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"isLeaf": true,
"molecule": {
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"inchikey": "AVXURJPOCDRRFD-UHFFFAOYSA-N",
"smiles": "NO"
},
"reactionStep": null,
"children": []
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]
}
]
}
}