Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COCCCc1cc(CN(C(=O)[C@H]2CN(C(=O)OC(C)(C)C)CC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)cc(OCC2(CC(=O)OC)CC2)c1
InChiKey
SYBXWJGSAOOSNZ-RGULYWFUSA-N
Route Signature
ce509ce1f51271b60bc919c2895e8ebcdb1ce1130e8b7eaaf47d8ea6fb272d8d
Synthesis route with 10 steps (convergent)
Route tree structure (JSON format)
{
"route": {
"id": "sa_708579f83770baa8673fce33",
"signature": "ce509ce1f51271b60bc919c2895e8ebcdb1ce1130e8b7eaaf47d8ea6fb272d8d",
"contentHash": "29a0618b615620caec224aa6bc301fdc5f9aa5aa96e0492f0c1fd774d4c518eb",
"length": 10,
"isConvergent": true
},
"target": {
"id": "sa_72ec22e231b75aabe89c1c63",
"benchmarkSetId": "019173c85ab67300a20aafbd44174d6551ca67a41e948a511372ae5dca775a80",
"targetId": "USPTO-175/190",
"moleculeId": "sa_4ad0e80711d6ef98d7b0e5eb",
"smiles": "COCCCc1cc(CN(C(=O)[C@H]2CN(C(=O)OC(C)(C)C)CC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)cc(OCC2(CC(=O)OC)CC2)c1",
"routeLength": 10,
"isConvergent": true,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "sa_4ad0e80711d6ef98d7b0e5eb",
"inchikey": "SYBXWJGSAOOSNZ-RGULYWFUSA-N",
"smiles": "COCCCc1cc(CN(C(=O)[C@H]2CN(C(=O)OC(C)(C)C)CC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)cc(OCC2(CC(=O)OC)CC2)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "20225",
"routeId": "sa_708579f83770baa8673fce33",
"moleculeId": "sa_4ad0e80711d6ef98d7b0e5eb",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_4ad0e80711d6ef98d7b0e5eb",
"inchikey": "SYBXWJGSAOOSNZ-RGULYWFUSA-N",
"smiles": "COCCCc1cc(CN(C(=O)[C@H]2CN(C(=O)OC(C)(C)C)CC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)cc(OCC2(CC(=O)OC)CC2)c1"
},
"smiles": "COCCCc1cc(CN(C(=O)[C@H]2CN(C(=O)OC(C)(C)C)CC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)cc(OCC2(CC(=O)OC)CC2)c1",
"reactionStepId": "sa_7e8a24b9af63e5e0ca69d036",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_7e8a24b9af63e5e0ca69d036",
"reactionHash": "f1197f23fa1a007655b471b4753bc1399978f581f1c2cb13e74519affcd4321d"
},
"children": [
{
"id": "20226",
"routeId": "sa_708579f83770baa8673fce33",
"moleculeId": "sa_58d60c2e7c6608d70580d259",
"parentId": "20225",
"isLeaf": true,
"molecule": {
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"inchikey": "SWSNDKHMSTTXPA-UHFFFAOYSA-N",
"smiles": "COC(=O)CC1(COS(C)(=O)=O)CC1"
},
"smiles": "COC(=O)CC1(COS(C)(=O)=O)CC1",
"reactionStepId": null,
"template": null,
"metadata": null,
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"children": []
},
{
"id": "20227",
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"inchikey": "YKMMTGRBWWISEG-NOCHOARKSA-N",
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},
"smiles": "COCCCc1cc(O)cc(CN(C(=O)[C@H]2CN(C(=O)OC(C)(C)C)CC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)c1",
"reactionStepId": "sa_6cfcefd2130bc045176b90d0",
"template": null,
"metadata": null,
"reactionStep": {
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"reactionHash": "4e095c566e3dc63d95846739a607aac8fb89ca3fc6934b2d8a30e6985d9356b1"
},
"children": [
{
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"moleculeId": "sa_96bb6c50702da923bf5db347",
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"isLeaf": false,
"molecule": {
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"inchikey": "DSLSZIAAVAEXPF-RGULYWFUSA-N",
"smiles": "COCCCc1cc(CN(C(=O)[C@H]2CN(C(=O)OC(C)(C)C)CC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)cc(O[Si](C)(C)C(C)(C)C)c1"
},
"smiles": "COCCCc1cc(CN(C(=O)[C@H]2CN(C(=O)OC(C)(C)C)CC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)cc(O[Si](C)(C)C(C)(C)C)c1",
"reactionStepId": "sa_27956057bad1c324ec903a1b",
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"children": [
{
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"isLeaf": false,
"molecule": {
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"inchikey": "ABEJXIORFKFSFW-UHFFFAOYSA-N",
"smiles": "COCCCc1cc(CNC2CC2)cc(O[Si](C)(C)C(C)(C)C)c1"
},
"smiles": "COCCCc1cc(CNC2CC2)cc(O[Si](C)(C)C(C)(C)C)c1",
"reactionStepId": "sa_f1de39c88204bb41e83722e1",
"template": null,
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"reactionStep": {
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"reactionHash": "488a4160a01f35829e47fb59abb72c25d52b84f9520cc28776c952b9924e17ff"
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"children": [
{
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"moleculeId": "sa_001a3442d07c1ca8abc0f8e3",
"parentId": "20229",
"isLeaf": false,
"molecule": {
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"inchikey": "LBOKSPQEKOIZOW-BQYQJAHWSA-N",
"smiles": "COC/C=C/c1cc(CNC2CC2)cc(O[Si](C)(C)C(C)(C)C)c1"
},
"smiles": "COC/C=C/c1cc(CNC2CC2)cc(O[Si](C)(C)C(C)(C)C)c1",
"reactionStepId": "sa_1d048231337dfcb5f7089b34",
"template": null,
"metadata": null,
"reactionStep": {
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"reactionHash": "66ef59ba2feec77e6fd731e0a227fb354bd8bbabb77bea92ab40851e0840fba4"
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"children": [
{
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"moleculeId": "sa_f7b02628c6b00fb9d50a0f6c",
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"isLeaf": true,
"molecule": {
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"inchikey": "HTJDQJBWANPRPF-UHFFFAOYSA-N",
"smiles": "NC1CC1"
},
"smiles": "NC1CC1",
"reactionStepId": null,
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},
{
"id": "20232",
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"moleculeId": "sa_f075937dd7ffde88c539d7c0",
"parentId": "20230",
"isLeaf": false,
"molecule": {
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"inchikey": "WZPLVNJXNFSLJG-BQYQJAHWSA-N",
"smiles": "COC/C=C/c1cc(C=O)cc(O[Si](C)(C)C(C)(C)C)c1"
},
"smiles": "COC/C=C/c1cc(C=O)cc(O[Si](C)(C)C(C)(C)C)c1",
"reactionStepId": "sa_74616b643f3e3d643580c007",
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"children": [
{
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"molecule": {
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"inchikey": "BCNZYOJHNLTNEZ-UHFFFAOYSA-N",
"smiles": "CC(C)(C)[Si](C)(C)Cl"
},
"smiles": "CC(C)(C)[Si](C)(C)Cl",
"reactionStepId": null,
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{
"id": "20234",
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"molecule": {
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"smiles": "COC/C=C/c1cc(O)cc(C=O)c1"
},
"smiles": "COC/C=C/c1cc(O)cc(C=O)c1",
"reactionStepId": "sa_f071a2bea109b714ba98997c",
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"children": [
{
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"molecule": {
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"smiles": "COC/C=C/B1OC(C)(C)C(C)(C)O1"
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{
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"smiles": "O=Cc1cc(O)cc(Br)c1"
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"smiles": "O=Cc1cc(O)cc(Br)c1",
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{
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"smiles": "Cc1cc(Cl)c(OCCOc2ccc([C@H]3CCN(C(=O)OC(C)(C)C)C[C@@H]3C(=O)O)cc2)c(Cl)c1",
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{
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{
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"smiles": "OCCOc1ccc(Br)cc1"
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},
{
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"molecule": {
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