Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1ccccc1C[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)O
InChiKey
AUBZJNJMXKWNRZ-OBDYRVMHSA-N
Route Signature
eebb371bf7652144c0a55e8d7600e2aa00f48c81672097cbaf50788bc1280c13
Synthesis route with 6 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_ee4cd77be957f771ba3b7a79",
"signature": "eebb371bf7652144c0a55e8d7600e2aa00f48c81672097cbaf50788bc1280c13",
"contentHash": "42c7c0d17827de6b6792b48c2b14752afc0c20fdca9c4b887dcb764db4716ce5",
"length": 6,
"isConvergent": false
},
"target": {
"id": "sa_c3b64c32a91822fbf226e013",
"benchmarkSetId": "019173c85ab67300a20aafbd44174d6551ca67a41e948a511372ae5dca775a80",
"targetId": "USPTO-050/190",
"moleculeId": "sa_6cfeac503fe1f6430280338b",
"smiles": "COc1ccccc1C[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)O",
"routeLength": 6,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "sa_6cfeac503fe1f6430280338b",
"inchikey": "AUBZJNJMXKWNRZ-OBDYRVMHSA-N",
"smiles": "COc1ccccc1C[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)O"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "18674",
"routeId": "sa_ee4cd77be957f771ba3b7a79",
"moleculeId": "sa_6cfeac503fe1f6430280338b",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_6cfeac503fe1f6430280338b",
"inchikey": "AUBZJNJMXKWNRZ-OBDYRVMHSA-N",
"smiles": "COc1ccccc1C[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)O"
},
"smiles": "COc1ccccc1C[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)O",
"reactionStepId": "sa_c85dbb0b1f59cdce89c01502",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_c85dbb0b1f59cdce89c01502",
"reactionHash": "ba0cb5c534cca50cb021ec43afd38e809b6c8e4232d4c36947b71c2f30196447"
},
"children": [
{
"id": "18675",
"routeId": "sa_ee4cd77be957f771ba3b7a79",
"moleculeId": "sa_1785e67b778eb91f7e04c15a",
"parentId": "18674",
"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": "18676",
"routeId": "sa_ee4cd77be957f771ba3b7a79",
"moleculeId": "sa_5d8e29447b272fd8b8b3788a",
"parentId": "18674",
"isLeaf": false,
"molecule": {
"id": "sa_5d8e29447b272fd8b8b3788a",
"inchikey": "YLTJGGCMSCSVMD-HKBOAZHASA-N",
"smiles": "COc1ccccc1C[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)O"
},
"smiles": "COc1ccccc1C[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)O",
"reactionStepId": "sa_0e84d49aedae8f006bedab48",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_0e84d49aedae8f006bedab48",
"reactionHash": "f688d1c2d33dc0c448ddf230a2d39fd0dd4a7cfaae30b896fff18252445a5563"
},
"children": [
{
"id": "18677",
"routeId": "sa_ee4cd77be957f771ba3b7a79",
"moleculeId": "sa_05b06f064f45c0908803bee0",
"parentId": "18676",
"isLeaf": false,
"molecule": {
"id": "sa_05b06f064f45c0908803bee0",
"inchikey": "FANNWQVOEGQBGJ-URVUXULASA-N",
"smiles": "COc1ccccc1C[C@@H]1C[C@@H]([C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)OC1=O"
},
"smiles": "COc1ccccc1C[C@@H]1C[C@@H]([C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)OC1=O",
"reactionStepId": "sa_48a33a5a946c14c161431074",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_48a33a5a946c14c161431074",
"reactionHash": "d5dcbf7dfc5ead7fdf145b21b8461915cd76abae95fce5e5a584eb33adcd1002"
},
"children": [
{
"id": "18678",
"routeId": "sa_ee4cd77be957f771ba3b7a79",
"moleculeId": "sa_c0239c41cee84d31ad46c577",
"parentId": "18677",
"isLeaf": true,
"molecule": {
"id": "sa_c0239c41cee84d31ad46c577",
"inchikey": "WUBIORLAMPVGFJ-UHFFFAOYSA-N",
"smiles": "COc1ccccc1CI"
},
"smiles": "COc1ccccc1CI",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "18679",
"routeId": "sa_ee4cd77be957f771ba3b7a79",
"moleculeId": "sa_4502fa07b4631a974ee59fe9",
"parentId": "18677",
"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": "18680",
"routeId": "sa_ee4cd77be957f771ba3b7a79",
"moleculeId": "sa_319fb0cddad588dbcb712cb1",
"parentId": "18679",
"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": "18681",
"routeId": "sa_ee4cd77be957f771ba3b7a79",
"moleculeId": "sa_c398caa13b506d032b69e1f8",
"parentId": "18679",
"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": "18682",
"routeId": "sa_ee4cd77be957f771ba3b7a79",
"moleculeId": "sa_292aab804b3670e84ce954f3",
"parentId": "18681",
"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": "18683",
"routeId": "sa_ee4cd77be957f771ba3b7a79",
"moleculeId": "sa_0095e894e89a4ca79e3d5a78",
"parentId": "18681",
"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": "18684",
"routeId": "sa_ee4cd77be957f771ba3b7a79",
"moleculeId": "sa_dc8a400484e6fc6e0c5d9a6f",
"parentId": "18683",
"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": "18685",
"routeId": "sa_ee4cd77be957f771ba3b7a79",
"moleculeId": "sa_4aa6950577ceeaa65779e4ac",
"parentId": "18683",
"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": "18686",
"routeId": "sa_ee4cd77be957f771ba3b7a79",
"moleculeId": "sa_89fc46643746b8820288e4b4",
"parentId": "18676",
"isLeaf": true,
"molecule": {
"id": "sa_89fc46643746b8820288e4b4",
"inchikey": "XLYOFNOQVPJJNP-UHFFFAOYSA-M",
"smiles": "[OH-]"
},
"smiles": "[OH-]",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}