Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1ccc(C[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](CC2CCCCC2)NC(=O)OC(C)(C)C)C(=O)O)c(OC)c1OC
InChiKey
RYNOFJWKNMVEMS-OBDYRVMHSA-N
Route Signature
ec67ac53bce678a3d05a52ad7270833c71c557a4270a1f5a53daa81cdc3a34a6
Synthesis route with 7 steps (convergent)
Route tree structure (JSON format)
{
"route": {
"id": "sa_ed7b00416fa17cec91f01777",
"signature": "ec67ac53bce678a3d05a52ad7270833c71c557a4270a1f5a53daa81cdc3a34a6",
"contentHash": "ff6b681473019c4016a49e8a463e7026cd5bb51466c3afbc94da6815a37b1e5a",
"length": 7,
"isConvergent": true
},
"target": {
"id": "sa_4ad284f1059eabeb17675942",
"benchmarkSetId": "019173c85ab67300a20aafbd44174d6551ca67a41e948a511372ae5dca775a80",
"targetId": "USPTO-103/190",
"moleculeId": "sa_c079fe3cff8b3b1892fd5c41",
"smiles": "COc1ccc(C[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](CC2CCCCC2)NC(=O)OC(C)(C)C)C(=O)O)c(OC)c1OC",
"routeLength": 7,
"isConvergent": true,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "sa_c079fe3cff8b3b1892fd5c41",
"inchikey": "RYNOFJWKNMVEMS-OBDYRVMHSA-N",
"smiles": "COc1ccc(C[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](CC2CCCCC2)NC(=O)OC(C)(C)C)C(=O)O)c(OC)c1OC"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "19329",
"routeId": "sa_ed7b00416fa17cec91f01777",
"moleculeId": "sa_c079fe3cff8b3b1892fd5c41",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_c079fe3cff8b3b1892fd5c41",
"inchikey": "RYNOFJWKNMVEMS-OBDYRVMHSA-N",
"smiles": "COc1ccc(C[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](CC2CCCCC2)NC(=O)OC(C)(C)C)C(=O)O)c(OC)c1OC"
},
"smiles": "COc1ccc(C[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](CC2CCCCC2)NC(=O)OC(C)(C)C)C(=O)O)c(OC)c1OC",
"reactionStepId": "sa_ce09f4f360924536833c4796",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_ce09f4f360924536833c4796",
"reactionHash": "ff09a274e41e0c556643b301fc486cdb11f37671eebed12cac09dcb98fd79a14"
},
"children": [
{
"id": "19330",
"routeId": "sa_ed7b00416fa17cec91f01777",
"moleculeId": "sa_1785e67b778eb91f7e04c15a",
"parentId": "19329",
"isLeaf": true,
"molecule": {
"id": "sa_1785e67b778eb91f7e04c15a",
"inchikey": "BCNZYOJHNLTNEZ-UHFFFAOYSA-N",
"smiles": "CC(C)(C)[Si](C)(C)Cl"
},
"smiles": "CC(C)(C)[Si](C)(C)Cl",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "19331",
"routeId": "sa_ed7b00416fa17cec91f01777",
"moleculeId": "sa_f373eeb5afe82789a3942897",
"parentId": "19329",
"isLeaf": false,
"molecule": {
"id": "sa_f373eeb5afe82789a3942897",
"inchikey": "UCQAKWXTZPRVLP-HKBOAZHASA-N",
"smiles": "COc1ccc(C[C@H](C[C@H](O)[C@H](CC2CCCCC2)NC(=O)OC(C)(C)C)C(=O)O)c(OC)c1OC"
},
"smiles": "COc1ccc(C[C@H](C[C@H](O)[C@H](CC2CCCCC2)NC(=O)OC(C)(C)C)C(=O)O)c(OC)c1OC",
"reactionStepId": "sa_087b81b3adaeccb7b287f5c2",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_087b81b3adaeccb7b287f5c2",
"reactionHash": "bd71896efe6dbf61aa1d73659aa411c100c724159f009c72e34fb942296cdbdb"
},
"children": [
{
"id": "19332",
"routeId": "sa_ed7b00416fa17cec91f01777",
"moleculeId": "sa_9fd58743e60d2ec34916422b",
"parentId": "19331",
"isLeaf": false,
"molecule": {
"id": "sa_9fd58743e60d2ec34916422b",
"inchikey": "RHIKIQSUBDLIQH-URVUXULASA-N",
"smiles": "COc1ccc(C[C@@H]2C[C@@H]([C@H](CC3CCCCC3)NC(=O)OC(C)(C)C)OC2=O)c(OC)c1OC"
},
"smiles": "COc1ccc(C[C@@H]2C[C@@H]([C@H](CC3CCCCC3)NC(=O)OC(C)(C)C)OC2=O)c(OC)c1OC",
"reactionStepId": "sa_cf5640f66fa8055049dba9c7",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_cf5640f66fa8055049dba9c7",
"reactionHash": "882cb9f1bc89c188d9d23e33fb9665eb8b0f9dc70a3bbff8b56afed51d446a38"
},
"children": [
{
"id": "19333",
"routeId": "sa_ed7b00416fa17cec91f01777",
"moleculeId": "sa_b9581a1360b1d6849584c6b8",
"parentId": "19332",
"isLeaf": false,
"molecule": {
"id": "sa_b9581a1360b1d6849584c6b8",
"inchikey": "GSUDDMKSKQVBCT-UHFFFAOYSA-N",
"smiles": "COc1ccc(CI)c(OC)c1OC"
},
"smiles": "COc1ccc(CI)c(OC)c1OC",
"reactionStepId": "sa_24416e46b264fc6555fce2ca",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_24416e46b264fc6555fce2ca",
"reactionHash": "3e38979357baf7498be2ae21171ba8a3053baa62b4b8b17e5d056606b840276e"
},
"children": [
{
"id": "19334",
"routeId": "sa_ed7b00416fa17cec91f01777",
"moleculeId": "sa_e385c3f4bc4ffaa7570f8443",
"parentId": "19333",
"isLeaf": true,
"molecule": {
"id": "sa_e385c3f4bc4ffaa7570f8443",
"inchikey": "HEAQHTKDZPKODU-UHFFFAOYSA-N",
"smiles": "COc1ccc(CCl)c(OC)c1OC"
},
"smiles": "COc1ccc(CCl)c(OC)c1OC",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "19335",
"routeId": "sa_ed7b00416fa17cec91f01777",
"moleculeId": "sa_2fff8d55e5ea1db0898233ec",
"parentId": "19333",
"isLeaf": true,
"molecule": {
"id": "sa_2fff8d55e5ea1db0898233ec",
"inchikey": "XMBWDFGMSWQBCA-UHFFFAOYSA-M",
"smiles": "[I-]"
},
"smiles": "[I-]",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "19336",
"routeId": "sa_ed7b00416fa17cec91f01777",
"moleculeId": "sa_959c5613a408319531fb3b5f",
"parentId": "19332",
"isLeaf": false,
"molecule": {
"id": "sa_959c5613a408319531fb3b5f",
"inchikey": "UXCILZJYSIVHNB-KBPBESRZSA-N",
"smiles": "CC(C)(C)OC(=O)N[C@@H](CC1CCCCC1)[C@@H]1CCC(=O)O1"
},
"smiles": "CC(C)(C)OC(=O)N[C@@H](CC1CCCCC1)[C@@H]1CCC(=O)O1",
"reactionStepId": "sa_22f84e15708feaead7116f22",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_22f84e15708feaead7116f22",
"reactionHash": "b6f236e25601f22f4079aea44dfb7921b99d17cc339a2e7a737821d7c895f6ab"
},
"children": [
{
"id": "19337",
"routeId": "sa_ed7b00416fa17cec91f01777",
"moleculeId": "sa_4502fa07b4631a974ee59fe9",
"parentId": "19336",
"isLeaf": false,
"molecule": {
"id": "sa_4502fa07b4631a974ee59fe9",
"inchikey": "YZDUNYUENNWBRE-KBPBESRZSA-N",
"smiles": "CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H]1CCC(=O)O1"
},
"smiles": "CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H]1CCC(=O)O1",
"reactionStepId": "sa_3694eb499ae0af6d19da554b",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_3694eb499ae0af6d19da554b",
"reactionHash": "95bd6579e90523b26f9c970c3463af970d2901fbac243e592b3b99f5454bc19c"
},
"children": [
{
"id": "19338",
"routeId": "sa_ed7b00416fa17cec91f01777",
"moleculeId": "sa_319fb0cddad588dbcb712cb1",
"parentId": "19337",
"isLeaf": true,
"molecule": {
"id": "sa_319fb0cddad588dbcb712cb1",
"inchikey": "HHFAWKCIHAUFRX-UHFFFAOYSA-N",
"smiles": "CC[O-]"
},
"smiles": "CC[O-]",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "19339",
"routeId": "sa_ed7b00416fa17cec91f01777",
"moleculeId": "sa_c398caa13b506d032b69e1f8",
"parentId": "19337",
"isLeaf": false,
"molecule": {
"id": "sa_c398caa13b506d032b69e1f8",
"inchikey": "NVPOUMXZERMIJK-STQMWFEESA-N",
"smiles": "CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H]1CO1"
},
"smiles": "CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H]1CO1",
"reactionStepId": "sa_01ffdd180b14b9f4d1acf149",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_01ffdd180b14b9f4d1acf149",
"reactionHash": "ca5e85df4184edc530c44bce8aacf62dddc4d8b487b04fd77475b3de0b0c8528"
},
"children": [
{
"id": "19340",
"routeId": "sa_ed7b00416fa17cec91f01777",
"moleculeId": "sa_292aab804b3670e84ce954f3",
"parentId": "19339",
"isLeaf": true,
"molecule": {
"id": "sa_292aab804b3670e84ce954f3",
"inchikey": "NHQDETIJWKXCTC-UHFFFAOYSA-N",
"smiles": "O=C(OO)c1cccc(Cl)c1"
},
"smiles": "O=C(OO)c1cccc(Cl)c1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "19341",
"routeId": "sa_ed7b00416fa17cec91f01777",
"moleculeId": "sa_0095e894e89a4ca79e3d5a78",
"parentId": "19339",
"isLeaf": false,
"molecule": {
"id": "sa_0095e894e89a4ca79e3d5a78",
"inchikey": "WNAHEVXTGAEKIY-CYBMUJFWSA-N",
"smiles": "C=C[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C"
},
"smiles": "C=C[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C",
"reactionStepId": "sa_2b7de4e3ff504ea91c171053",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_2b7de4e3ff504ea91c171053",
"reactionHash": "7534a8c662d573c2e8774751b0bc3b9c0d118b7c44b3f9f7f80d2170f8f7d77d"
},
"children": [
{
"id": "19342",
"routeId": "sa_ed7b00416fa17cec91f01777",
"moleculeId": "sa_dc8a400484e6fc6e0c5d9a6f",
"parentId": "19341",
"isLeaf": true,
"molecule": {
"id": "sa_dc8a400484e6fc6e0c5d9a6f",
"inchikey": "SDTMFDGELKWGFT-UHFFFAOYSA-N",
"smiles": "CC(C)(C)[O-]"
},
"smiles": "CC(C)(C)[O-]",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "19343",
"routeId": "sa_ed7b00416fa17cec91f01777",
"moleculeId": "sa_4aa6950577ceeaa65779e4ac",
"parentId": "19341",
"isLeaf": true,
"molecule": {
"id": "sa_4aa6950577ceeaa65779e4ac",
"inchikey": "ZJTYRNPLVNMVPQ-LBPRGKRZSA-N",
"smiles": "CC(C)(C)OC(=O)N[C@H](C=O)Cc1ccccc1"
},
"smiles": "CC(C)(C)OC(=O)N[C@H](C=O)Cc1ccccc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
]
}
]
},
{
"id": "19344",
"routeId": "sa_ed7b00416fa17cec91f01777",
"moleculeId": "sa_89fc46643746b8820288e4b4",
"parentId": "19331",
"isLeaf": true,
"molecule": {
"id": "sa_89fc46643746b8820288e4b4",
"inchikey": "XLYOFNOQVPJJNP-UHFFFAOYSA-M",
"smiles": "[OH-]"
},
"smiles": "[OH-]",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}