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)N5CCCC5)cc4)cc3)nc21
InChiKey
GEVBQBLZEOJJHV-YUWLYDJSSA-N
Route Signature
39f3860a357e514584f2bb8cfbfb95d0028c026da5b7bc772c061f7843169e3e
Synthesis route with 4 steps (convergent)
Route tree structure (JSON format)
{
"route": {
"id": "sa_84fa72cc7e0c6d14bb4d10b3",
"signature": "39f3860a357e514584f2bb8cfbfb95d0028c026da5b7bc772c061f7843169e3e",
"contentHash": "17d54f66146334982c3cad784f26b16065769f1eb852abf2dad0090b8f98f605",
"length": 4,
"isConvergent": true
},
"target": {
"id": "sa_10e420a5e4e1eb16114cf50a",
"benchmarkSetId": "019173c85ab67300a20aafbd44174d6551ca67a41e948a511372ae5dca775a80",
"targetId": "USPTO-068/190",
"moleculeId": "sa_dbac5374202f75728c908de6",
"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)N5CCCC5)cc4)cc3)nc21",
"routeLength": 4,
"isConvergent": true,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "sa_dbac5374202f75728c908de6",
"inchikey": "GEVBQBLZEOJJHV-YUWLYDJSSA-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)N5CCCC5)cc4)cc3)nc21"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "18904",
"routeId": "sa_84fa72cc7e0c6d14bb4d10b3",
"moleculeId": "sa_dbac5374202f75728c908de6",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_dbac5374202f75728c908de6",
"inchikey": "GEVBQBLZEOJJHV-YUWLYDJSSA-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)N5CCCC5)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)N5CCCC5)cc4)cc3)nc21",
"reactionStepId": "sa_57718822cbac9889e1757e6e",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_57718822cbac9889e1757e6e",
"reactionHash": "73eccdf7926c099ee7eb7e47a5b8381bae368ac2196d81a20330ebf519f5c6de"
},
"children": [
{
"id": "18905",
"routeId": "sa_84fa72cc7e0c6d14bb4d10b3",
"moleculeId": "sa_6d38a16906ad6afe9b08299e",
"parentId": "18904",
"isLeaf": false,
"molecule": {
"id": "sa_6d38a16906ad6afe9b08299e",
"inchikey": "MTUIYZHYBZBAJL-UHFFFAOYSA-N",
"smiles": "CS(=O)(=Nc1ccc(Br)cc1)N1CCCC1"
},
"smiles": "CS(=O)(=Nc1ccc(Br)cc1)N1CCCC1",
"reactionStepId": "sa_c0459d189cf01f7d8ddd2c4b",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_c0459d189cf01f7d8ddd2c4b",
"reactionHash": "df1afcba57be5ae1911fb83b4729a85f49c190a2ed6e58b04e426a6534ac9e9e"
},
"children": [
{
"id": "18906",
"routeId": "sa_84fa72cc7e0c6d14bb4d10b3",
"moleculeId": "sa_18d54159fd2168c8718a8e75",
"parentId": "18905",
"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": "18907",
"routeId": "sa_84fa72cc7e0c6d14bb4d10b3",
"moleculeId": "sa_62377f86fd21f04e8ff496ef",
"parentId": "18905",
"isLeaf": true,
"molecule": {
"id": "sa_62377f86fd21f04e8ff496ef",
"inchikey": "RWRDLPDLKQPQOW-UHFFFAOYSA-N",
"smiles": "C1CCNC1"
},
"smiles": "C1CCNC1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "18908",
"routeId": "sa_84fa72cc7e0c6d14bb4d10b3",
"moleculeId": "sa_7285da545a890fc25ca9b650",
"parentId": "18904",
"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": "18909",
"routeId": "sa_84fa72cc7e0c6d14bb4d10b3",
"moleculeId": "sa_e8ef06aaef1b4c3f7d66d4ae",
"parentId": "18908",
"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": "18910",
"routeId": "sa_84fa72cc7e0c6d14bb4d10b3",
"moleculeId": "sa_5ef9969c1b0c91731ad59140",
"parentId": "18909",
"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": "18911",
"routeId": "sa_84fa72cc7e0c6d14bb4d10b3",
"moleculeId": "sa_447d90b96b0b150229e4bb41",
"parentId": "18909",
"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": "18912",
"routeId": "sa_84fa72cc7e0c6d14bb4d10b3",
"moleculeId": "sa_57270a1e21fabfe8968ff93f",
"parentId": "18911",
"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": "18913",
"routeId": "sa_84fa72cc7e0c6d14bb4d10b3",
"moleculeId": "sa_81946c3db4d95b81140fb598",
"parentId": "18911",
"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": "18914",
"routeId": "sa_84fa72cc7e0c6d14bb4d10b3",
"moleculeId": "sa_8a66b0750ebb0d176a6d7705",
"parentId": "18908",
"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": []
}
]
}
]
}
}