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(OC[C@@H]2C[C@H]2C(=O)OCC(=O)N(C)C)c1
InChiKey
YBYPPUODNRYXNR-YJTKASBWSA-N
Route Signature
8c9866b02b6d92aea9978d192679e244e66d4025e0b96804b618b5a167f2dd83
Synthesis route with 12 steps (convergent)
Route tree structure (JSON format)
{
"route": {
"id": "sa_2bd8ea79ee4d672d04eb6619",
"signature": "8c9866b02b6d92aea9978d192679e244e66d4025e0b96804b618b5a167f2dd83",
"contentHash": "7cbc2e9dea1cda4a7f9d610548ab01dc20ef2101dd8566e7658ad86fda875e30",
"length": 12,
"isConvergent": true
},
"target": {
"id": "sa_00e5e37b4df17dc3267e1db2",
"benchmarkSetId": "019173c85ab67300a20aafbd44174d6551ca67a41e948a511372ae5dca775a80",
"targetId": "USPTO-064/190",
"moleculeId": "sa_5a1cd0a47ae417ace2268a8d",
"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(OC[C@@H]2C[C@H]2C(=O)OCC(=O)N(C)C)c1",
"routeLength": 12,
"isConvergent": true,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "sa_5a1cd0a47ae417ace2268a8d",
"inchikey": "YBYPPUODNRYXNR-YJTKASBWSA-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(OC[C@@H]2C[C@H]2C(=O)OCC(=O)N(C)C)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "18859",
"routeId": "sa_2bd8ea79ee4d672d04eb6619",
"moleculeId": "sa_5a1cd0a47ae417ace2268a8d",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_5a1cd0a47ae417ace2268a8d",
"inchikey": "YBYPPUODNRYXNR-YJTKASBWSA-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(OC[C@@H]2C[C@H]2C(=O)OCC(=O)N(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(OC[C@@H]2C[C@H]2C(=O)OCC(=O)N(C)C)c1",
"reactionStepId": "sa_78e15a00a405316b1c69cc5c",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_78e15a00a405316b1c69cc5c",
"reactionHash": "1ed674e760fc71fbd4bee3c86c52e063d603d6ab96bc02c2415bb0059777f38d"
},
"children": [
{
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"moleculeId": "sa_a64bb914df82b9beadd0f99b",
"parentId": "18859",
"isLeaf": false,
"molecule": {
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"inchikey": "HNEXAHUFCCTHHA-NUINCWHASA-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(OC[C@@H]2C[C@H]2C(=O)O)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(OC[C@@H]2C[C@H]2C(=O)O)c1",
"reactionStepId": "sa_848b9c7861b19ced1a531d37",
"template": null,
"metadata": null,
"reactionStep": {
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"reactionHash": "7b2cc7e3c0b0ba3fd9323b15887e4d7690c7271a55e441307fbe5cbb94945bc8"
},
"children": [
{
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"parentId": "18860",
"isLeaf": false,
"molecule": {
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"inchikey": "XYTFWBVECOTPIF-CRAYSMOQSA-N",
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},
"smiles": "CCOC(=O)[C@@H]1C[C@H]1COc1cc(CCCOC)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_40157a7617bebc7137089bd1",
"template": null,
"metadata": null,
"reactionStep": {
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"reactionHash": "7d1d52d5e24da70b9ad9ff0b4f66516036884b0c03fad09145bb95d054b7f470"
},
"children": [
{
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"isLeaf": true,
"molecule": {
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"inchikey": "AOQBVPPEXCRXAW-NTSWFWBYSA-N",
"smiles": "CCOC(=O)[C@@H]1C[C@H]1CO"
},
"smiles": "CCOC(=O)[C@@H]1C[C@H]1CO",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "18863",
"routeId": "sa_2bd8ea79ee4d672d04eb6619",
"moleculeId": "sa_3b0f8d291865bf0825c09780",
"parentId": "18861",
"isLeaf": false,
"molecule": {
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"inchikey": "YKMMTGRBWWISEG-NOCHOARKSA-N",
"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"
},
"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": {
"id": "sa_6cfcefd2130bc045176b90d0",
"reactionHash": "4e095c566e3dc63d95846739a607aac8fb89ca3fc6934b2d8a30e6985d9356b1"
},
"children": [
{
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"routeId": "sa_2bd8ea79ee4d672d04eb6619",
"moleculeId": "sa_96bb6c50702da923bf5db347",
"parentId": "18863",
"isLeaf": false,
"molecule": {
"id": "sa_96bb6c50702da923bf5db347",
"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",
"template": null,
"metadata": null,
"reactionStep": {
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"reactionHash": "7f0428ec00cd64af18d43ed8b6c23641bce9b7416db4f68271cb13c9b597ed68"
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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,
"metadata": null,
"reactionStep": {
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"reactionHash": "488a4160a01f35829e47fb59abb72c25d52b84f9520cc28776c952b9924e17ff"
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"children": [
{
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"parentId": "18865",
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"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",
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"children": [
{
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"molecule": {
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"inchikey": "HTJDQJBWANPRPF-UHFFFAOYSA-N",
"smiles": "NC1CC1"
},
"smiles": "NC1CC1",
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{
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"molecule": {
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"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",
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"children": [
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"molecule": {
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"smiles": "CC(C)(C)[Si](C)(C)Cl"
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"smiles": "CC(C)(C)[Si](C)(C)Cl",
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{
"id": "18870",
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"smiles": "COC/C=C/c1cc(O)cc(C=O)c1",
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{
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"molecule": {
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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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