Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
C[Si](C)(C)CCOCn1c(O[C@@H]2CO[C@H]3[C@@H]2OC[C@H]3O)nc2cc(Cl)c(-c3ccc(-c4ccc(N=S(C)(=O)N5CCC5)cc4)cc3)nc21
InChiKey
NARSRKFIDJOVGV-ZPGKIVEASA-N
Route Signature
1bd861b6569a3795c258e8db9639f64c27c32644119c2afbb2d6b3c18f72d8df
Synthesis route with 4 steps (convergent)
Route tree structure (JSON format)
{
"route": {
"id": "sa_de6fb23c1337ab0d0e6d3e1a",
"signature": "1bd861b6569a3795c258e8db9639f64c27c32644119c2afbb2d6b3c18f72d8df",
"contentHash": "1d2850422e3edff76d7f27130702ab3e392427e79f50803faea79ef8bf86f027",
"length": 4,
"isConvergent": true
},
"target": {
"id": "sa_690d1064c33491d5c02d77a7",
"benchmarkSetId": "019173c85ab67300a20aafbd44174d6551ca67a41e948a511372ae5dca775a80",
"targetId": "USPTO-120/190",
"moleculeId": "sa_b84b4fd3babb12105b607dce",
"smiles": "C[Si](C)(C)CCOCn1c(O[C@@H]2CO[C@H]3[C@@H]2OC[C@H]3O)nc2cc(Cl)c(-c3ccc(-c4ccc(N=S(C)(=O)N5CCC5)cc4)cc3)nc21",
"routeLength": 4,
"isConvergent": true,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "sa_b84b4fd3babb12105b607dce",
"inchikey": "NARSRKFIDJOVGV-ZPGKIVEASA-N",
"smiles": "C[Si](C)(C)CCOCn1c(O[C@@H]2CO[C@H]3[C@@H]2OC[C@H]3O)nc2cc(Cl)c(-c3ccc(-c4ccc(N=S(C)(=O)N5CCC5)cc4)cc3)nc21"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "19521",
"routeId": "sa_de6fb23c1337ab0d0e6d3e1a",
"moleculeId": "sa_b84b4fd3babb12105b607dce",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_b84b4fd3babb12105b607dce",
"inchikey": "NARSRKFIDJOVGV-ZPGKIVEASA-N",
"smiles": "C[Si](C)(C)CCOCn1c(O[C@@H]2CO[C@H]3[C@@H]2OC[C@H]3O)nc2cc(Cl)c(-c3ccc(-c4ccc(N=S(C)(=O)N5CCC5)cc4)cc3)nc21"
},
"smiles": "C[Si](C)(C)CCOCn1c(O[C@@H]2CO[C@H]3[C@@H]2OC[C@H]3O)nc2cc(Cl)c(-c3ccc(-c4ccc(N=S(C)(=O)N5CCC5)cc4)cc3)nc21",
"reactionStepId": "sa_1a164fd797e6fe9cd4dc0877",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_1a164fd797e6fe9cd4dc0877",
"reactionHash": "600e02cb0faefb7972c65438b9fa25415fc75a1b8bd881e13964ee057af785f2"
},
"children": [
{
"id": "19522",
"routeId": "sa_de6fb23c1337ab0d0e6d3e1a",
"moleculeId": "sa_28f0058e58f2377f501b6671",
"parentId": "19521",
"isLeaf": false,
"molecule": {
"id": "sa_28f0058e58f2377f501b6671",
"inchikey": "CWXSTZQFNVPDPA-UHFFFAOYSA-N",
"smiles": "CS(=O)(=Nc1ccc(Br)cc1)N1CCC1"
},
"smiles": "CS(=O)(=Nc1ccc(Br)cc1)N1CCC1",
"reactionStepId": "sa_b047563ce345c12fc5a30e5b",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_b047563ce345c12fc5a30e5b",
"reactionHash": "8cbac83a052a28668033ad31c95540bb2d011c885e511d35a956dbdd2e98e756"
},
"children": [
{
"id": "19523",
"routeId": "sa_de6fb23c1337ab0d0e6d3e1a",
"moleculeId": "sa_3edf2a7ec025f1195f3401ef",
"parentId": "19522",
"isLeaf": true,
"molecule": {
"id": "sa_3edf2a7ec025f1195f3401ef",
"inchikey": "HONIICLYMWZJFZ-UHFFFAOYSA-N",
"smiles": "C1CNC1"
},
"smiles": "C1CNC1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "19524",
"routeId": "sa_de6fb23c1337ab0d0e6d3e1a",
"moleculeId": "sa_18d54159fd2168c8718a8e75",
"parentId": "19522",
"isLeaf": true,
"molecule": {
"id": "sa_18d54159fd2168c8718a8e75",
"inchikey": "IXNICKWMYNPXLN-UHFFFAOYSA-N",
"smiles": "CS(=O)Nc1ccc(Br)cc1"
},
"smiles": "CS(=O)Nc1ccc(Br)cc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "19525",
"routeId": "sa_de6fb23c1337ab0d0e6d3e1a",
"moleculeId": "sa_7285da545a890fc25ca9b650",
"parentId": "19521",
"isLeaf": false,
"molecule": {
"id": "sa_7285da545a890fc25ca9b650",
"inchikey": "YWRNLGJAKHHQHK-OQUNMALSSA-N",
"smiles": "CC1(C)OB(c2ccc(-c3nc4c(cc3Cl)nc(O[C@@H]3CO[C@H]5[C@@H]3OC[C@H]5O)n4COCC[Si](C)(C)C)cc2)OC1(C)C"
},
"smiles": "CC1(C)OB(c2ccc(-c3nc4c(cc3Cl)nc(O[C@@H]3CO[C@H]5[C@@H]3OC[C@H]5O)n4COCC[Si](C)(C)C)cc2)OC1(C)C",
"reactionStepId": "sa_7fc8211703add5590d554c37",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_7fc8211703add5590d554c37",
"reactionHash": "1b0edd6fcd688e7550baac10e374f848796a7355f707d064de053d7b61084bdb"
},
"children": [
{
"id": "19526",
"routeId": "sa_de6fb23c1337ab0d0e6d3e1a",
"moleculeId": "sa_e8ef06aaef1b4c3f7d66d4ae",
"parentId": "19525",
"isLeaf": false,
"molecule": {
"id": "sa_e8ef06aaef1b4c3f7d66d4ae",
"inchikey": "JNNUCBXQAMEEBI-KBUPBQIOSA-N",
"smiles": "C[Si](C)(C)CCOCn1c(O[C@@H]2CO[C@H]3[C@@H]2OC[C@H]3O)nc2cc(Cl)c(I)nc21"
},
"smiles": "C[Si](C)(C)CCOCn1c(O[C@@H]2CO[C@H]3[C@@H]2OC[C@H]3O)nc2cc(Cl)c(I)nc21",
"reactionStepId": "sa_fa1368584867ec9909be7db0",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_fa1368584867ec9909be7db0",
"reactionHash": "5c6aa2a3213392f5444bd970f43b2287d03663777b149ee66f19fcfdda8cc252"
},
"children": [
{
"id": "19527",
"routeId": "sa_de6fb23c1337ab0d0e6d3e1a",
"moleculeId": "sa_5ef9969c1b0c91731ad59140",
"parentId": "19526",
"isLeaf": true,
"molecule": {
"id": "sa_5ef9969c1b0c91731ad59140",
"inchikey": "KLDXJTOLSGUMSJ-KVTDHHQDSA-N",
"smiles": "O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2O"
},
"smiles": "O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "19528",
"routeId": "sa_de6fb23c1337ab0d0e6d3e1a",
"moleculeId": "sa_447d90b96b0b150229e4bb41",
"parentId": "19526",
"isLeaf": false,
"molecule": {
"id": "sa_447d90b96b0b150229e4bb41",
"inchikey": "MLZHEHPWIFVXTG-UHFFFAOYSA-N",
"smiles": "C[Si](C)(C)CCOCn1c(S(C)(=O)=O)nc2cc(Cl)c(I)nc21"
},
"smiles": "C[Si](C)(C)CCOCn1c(S(C)(=O)=O)nc2cc(Cl)c(I)nc21",
"reactionStepId": "sa_1c83ac17a599fc84433f5dab",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_1c83ac17a599fc84433f5dab",
"reactionHash": "4621a69abc8e8fd31a4ab90c4adfa04598318d59b196543e4099cee6240ac1d1"
},
"children": [
{
"id": "19529",
"routeId": "sa_de6fb23c1337ab0d0e6d3e1a",
"moleculeId": "sa_57270a1e21fabfe8968ff93f",
"parentId": "19528",
"isLeaf": true,
"molecule": {
"id": "sa_57270a1e21fabfe8968ff93f",
"inchikey": "BPXKZEMBEZGUAH-UHFFFAOYSA-N",
"smiles": "C[Si](C)(C)CCOCCl"
},
"smiles": "C[Si](C)(C)CCOCCl",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "19530",
"routeId": "sa_de6fb23c1337ab0d0e6d3e1a",
"moleculeId": "sa_81946c3db4d95b81140fb598",
"parentId": "19528",
"isLeaf": true,
"molecule": {
"id": "sa_81946c3db4d95b81140fb598",
"inchikey": "CGPYBQNRXLDREJ-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)c1nc2nc(I)c(Cl)cc2[nH]1"
},
"smiles": "CS(=O)(=O)c1nc2nc(I)c(Cl)cc2[nH]1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
},
{
"id": "19531",
"routeId": "sa_de6fb23c1337ab0d0e6d3e1a",
"moleculeId": "sa_8a66b0750ebb0d176a6d7705",
"parentId": "19525",
"isLeaf": true,
"molecule": {
"id": "sa_8a66b0750ebb0d176a6d7705",
"inchikey": "UOJCDDLTVQJPGH-UHFFFAOYSA-N",
"smiles": "CC1(C)OB(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)OC1(C)C"
},
"smiles": "CC1(C)OB(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)OC1(C)C",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
}