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
d3e3af9849c71bdccaf3f3d87d2a165f63900df39fcd66b36f9936166fec0e7b
Synthesis route with 4 steps (convergent)
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzt6101eoxvddybz84mod",
"signature": "d3e3af9849c71bdccaf3f3d87d2a165f63900df39fcd66b36f9936166fec0e7b",
"length": 4,
"isConvergent": true
},
"target": {
"id": "cmisbzt6001enxvddufez54kv",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-120/190",
"moleculeId": "h4gxu8ax2vgi7wps42cwfik1",
"routeLength": 4,
"isConvergent": true,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "h4gxu8ax2vgi7wps42cwfik1",
"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": "cmisbzt6201epxvdds4xjiknn",
"routeId": "cmisbzt6101eoxvddybz84mod",
"moleculeId": "h4gxu8ax2vgi7wps42cwfik1",
"parentId": null,
"reactionStepId": "dunaevq78xnplb8n5cpd2uuw",
"isLeaf": false,
"molecule": {
"id": "h4gxu8ax2vgi7wps42cwfik1",
"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"
},
"reactionStep": {
"id": "dunaevq78xnplb8n5cpd2uuw",
"reactionHash": "600e02cb0faefb7972c65438b9fa25415fc75a1b8bd881e13964ee057af785f2",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzt6201eqxvddl9y096p6",
"routeId": "cmisbzt6101eoxvddybz84mod",
"moleculeId": "j9esfaf4b66dcmxa0f4kc0vv",
"parentId": "cmisbzt6201epxvdds4xjiknn",
"reactionStepId": "n7k95x6z9gyk2xgth2fhh373",
"isLeaf": false,
"molecule": {
"id": "j9esfaf4b66dcmxa0f4kc0vv",
"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"
},
"reactionStep": {
"id": "n7k95x6z9gyk2xgth2fhh373",
"reactionHash": "1b0edd6fcd688e7550baac10e374f848796a7355f707d064de053d7b61084bdb",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzt6201esxvdd230phvnc",
"routeId": "cmisbzt6101eoxvddybz84mod",
"moleculeId": "u2u6hpq3b26ycvvnndtmzfg8",
"parentId": "cmisbzt6201eqxvddl9y096p6",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "u2u6hpq3b26ycvvnndtmzfg8",
"inchikey": "UOJCDDLTVQJPGH-UHFFFAOYSA-N",
"smiles": "CC1(C)OB(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)OC1(C)C"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzt6201etxvddwuxrgoin",
"routeId": "cmisbzt6101eoxvddybz84mod",
"moleculeId": "fi3zttrpyasraz6k8iv549yi",
"parentId": "cmisbzt6201eqxvddl9y096p6",
"reactionStepId": "amhs7tjdjms95vcxsd6mgpww",
"isLeaf": false,
"molecule": {
"id": "fi3zttrpyasraz6k8iv549yi",
"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"
},
"reactionStep": {
"id": "amhs7tjdjms95vcxsd6mgpww",
"reactionHash": "5c6aa2a3213392f5444bd970f43b2287d03663777b149ee66f19fcfdda8cc252",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzt6301ewxvdd1xinv5m9",
"routeId": "cmisbzt6101eoxvddybz84mod",
"moleculeId": "i3p780jzwe7clhkhiwpxeawb",
"parentId": "cmisbzt6201etxvddwuxrgoin",
"reactionStepId": "pshbf49p1wlf99kvk2fyzdkz",
"isLeaf": false,
"molecule": {
"id": "i3p780jzwe7clhkhiwpxeawb",
"inchikey": "MLZHEHPWIFVXTG-UHFFFAOYSA-N",
"smiles": "C[Si](C)(C)CCOCn1c(S(C)(=O)=O)nc2cc(Cl)c(I)nc21"
},
"reactionStep": {
"id": "pshbf49p1wlf99kvk2fyzdkz",
"reactionHash": "4621a69abc8e8fd31a4ab90c4adfa04598318d59b196543e4099cee6240ac1d1",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzt6301eyxvdd6ap34rlr",
"routeId": "cmisbzt6101eoxvddybz84mod",
"moleculeId": "bmeknhm6u5rwnx0bmijmra1v",
"parentId": "cmisbzt6301ewxvdd1xinv5m9",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "bmeknhm6u5rwnx0bmijmra1v",
"inchikey": "CGPYBQNRXLDREJ-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)c1nc2nc(I)c(Cl)cc2[nH]1"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzt6301ezxvddcejsahe8",
"routeId": "cmisbzt6101eoxvddybz84mod",
"moleculeId": "k2f21ng76sl1n7wgze2cepa2",
"parentId": "cmisbzt6301ewxvdd1xinv5m9",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "k2f21ng76sl1n7wgze2cepa2",
"inchikey": "BPXKZEMBEZGUAH-UHFFFAOYSA-N",
"smiles": "C[Si](C)(C)CCOCCl"
},
"reactionStep": null,
"children": []
}
]
},
{
"id": "cmisbzt6301exxvdd64xxn2xw",
"routeId": "cmisbzt6101eoxvddybz84mod",
"moleculeId": "m1kk2ngjc5ikg7hyjon11hu7",
"parentId": "cmisbzt6201etxvddwuxrgoin",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "m1kk2ngjc5ikg7hyjon11hu7",
"inchikey": "KLDXJTOLSGUMSJ-KVTDHHQDSA-N",
"smiles": "O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2O"
},
"reactionStep": null,
"children": []
}
]
}
]
},
{
"id": "cmisbzt6201erxvddxa3ulzjb",
"routeId": "cmisbzt6101eoxvddybz84mod",
"moleculeId": "s7fkc8mdtaz0gsz2og0241q3",
"parentId": "cmisbzt6201epxvdds4xjiknn",
"reactionStepId": "ybbepswm34opgbd4h63x4h42",
"isLeaf": false,
"molecule": {
"id": "s7fkc8mdtaz0gsz2og0241q3",
"inchikey": "CWXSTZQFNVPDPA-UHFFFAOYSA-N",
"smiles": "CS(=O)(=Nc1ccc(Br)cc1)N1CCC1"
},
"reactionStep": {
"id": "ybbepswm34opgbd4h63x4h42",
"reactionHash": "8cbac83a052a28668033ad31c95540bb2d011c885e511d35a956dbdd2e98e756",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzt6201euxvddfdnn5gc9",
"routeId": "cmisbzt6101eoxvddybz84mod",
"moleculeId": "otcpnqwlb9waih9tem26xhpj",
"parentId": "cmisbzt6201erxvddxa3ulzjb",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "otcpnqwlb9waih9tem26xhpj",
"inchikey": "HONIICLYMWZJFZ-UHFFFAOYSA-N",
"smiles": "C1CNC1"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzt6301evxvddsb2qqxnu",
"routeId": "cmisbzt6101eoxvddybz84mod",
"moleculeId": "c6scobbpl2ek1sm9mkm25gxp",
"parentId": "cmisbzt6201erxvddxa3ulzjb",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "c6scobbpl2ek1sm9mkm25gxp",
"inchikey": "IXNICKWMYNPXLN-UHFFFAOYSA-N",
"smiles": "CS(=O)Nc1ccc(Br)cc1"
},
"reactionStep": null,
"children": []
}
]
}
]
}
}