Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(=O)N1c2ccc(N3CCNCC3)nc2[C@H](Nc2ccccc2)[C@@H](C)[C@@H]1C1CC1
InChiKey
YGUOIKYFZFJZFF-OHOZJJFFSA-N
Route Signature
0b8502e64e5101ac1e0a2fe718e9086e917c035e383d00832ced8532bf0dac63
Synthesis route with 8 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_e71dcc2c1d288bfb512b3a63",
"signature": "0b8502e64e5101ac1e0a2fe718e9086e917c035e383d00832ced8532bf0dac63",
"contentHash": "eb4c956193450c6d0920259bc9074784537e0943fcae2a734ad3ad7a33109c5b",
"length": 8,
"isConvergent": false
},
"target": {
"id": "sa_fcb2fc1728f740dc1993f359",
"benchmarkSetId": "019173c85ab67300a20aafbd44174d6551ca67a41e948a511372ae5dca775a80",
"targetId": "USPTO-086/190",
"moleculeId": "sa_185cbcd7b56199b6333a9290",
"smiles": "CC(=O)N1c2ccc(N3CCNCC3)nc2[C@H](Nc2ccccc2)[C@@H](C)[C@@H]1C1CC1",
"routeLength": 8,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "sa_185cbcd7b56199b6333a9290",
"inchikey": "YGUOIKYFZFJZFF-OHOZJJFFSA-N",
"smiles": "CC(=O)N1c2ccc(N3CCNCC3)nc2[C@H](Nc2ccccc2)[C@@H](C)[C@@H]1C1CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "19095",
"routeId": "sa_e71dcc2c1d288bfb512b3a63",
"moleculeId": "sa_185cbcd7b56199b6333a9290",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_185cbcd7b56199b6333a9290",
"inchikey": "YGUOIKYFZFJZFF-OHOZJJFFSA-N",
"smiles": "CC(=O)N1c2ccc(N3CCNCC3)nc2[C@H](Nc2ccccc2)[C@@H](C)[C@@H]1C1CC1"
},
"smiles": "CC(=O)N1c2ccc(N3CCNCC3)nc2[C@H](Nc2ccccc2)[C@@H](C)[C@@H]1C1CC1",
"reactionStepId": "sa_2407bb28c91e7b0ab1aa7e81",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_2407bb28c91e7b0ab1aa7e81",
"reactionHash": "2a410feeb4de5922d71ba494d5534c025172d143e6c69c225564d600b2e1c079"
},
"children": [
{
"id": "19096",
"routeId": "sa_e71dcc2c1d288bfb512b3a63",
"moleculeId": "sa_f37a0bec94ce74cc550d489d",
"parentId": "19095",
"isLeaf": false,
"molecule": {
"id": "sa_f37a0bec94ce74cc550d489d",
"inchikey": "YZTZEOZMYYOMGM-DSSGHVNRSA-N",
"smiles": "CC(=O)N1c2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)nc2[C@H](Nc2ccccc2)[C@@H](C)[C@@H]1C1CC1"
},
"smiles": "CC(=O)N1c2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)nc2[C@H](Nc2ccccc2)[C@@H](C)[C@@H]1C1CC1",
"reactionStepId": "sa_f22f06ce2b125099a5c13221",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_f22f06ce2b125099a5c13221",
"reactionHash": "3b027175b611e9e2271bda9dc5d4dea8532448796ee25e8b2c37a74c90e415fe"
},
"children": [
{
"id": "19097",
"routeId": "sa_e71dcc2c1d288bfb512b3a63",
"moleculeId": "sa_04c50a88932aa2c9d9b979b4",
"parentId": "19096",
"isLeaf": true,
"molecule": {
"id": "sa_04c50a88932aa2c9d9b979b4",
"inchikey": "CWXPZXBSDSIRCS-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCNCC1"
},
"smiles": "CC(C)(C)OC(=O)N1CCNCC1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "19098",
"routeId": "sa_e71dcc2c1d288bfb512b3a63",
"moleculeId": "sa_e7fe4c9665177a59562016eb",
"parentId": "19096",
"isLeaf": false,
"molecule": {
"id": "sa_e7fe4c9665177a59562016eb",
"inchikey": "RZGMLGHUIUWSOG-UHFFFAOYSA-N",
"smiles": "CC(=O)N1c2ccc(OS(=O)(=O)C(F)(F)F)nc2C(Nc2ccccc2)C(C)C1C1CC1"
},
"smiles": "CC(=O)N1c2ccc(OS(=O)(=O)C(F)(F)F)nc2C(Nc2ccccc2)C(C)C1C1CC1",
"reactionStepId": "sa_333d5a6e7db3b9a3d1c56a56",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_333d5a6e7db3b9a3d1c56a56",
"reactionHash": "302208d93a04d34ab5c3dd9d9b9d3e04e8788e923926e9746897519be70d01a4"
},
"children": [
{
"id": "19099",
"routeId": "sa_e71dcc2c1d288bfb512b3a63",
"moleculeId": "sa_f06249f09d188b413bd4bdca",
"parentId": "19098",
"isLeaf": true,
"molecule": {
"id": "sa_f06249f09d188b413bd4bdca",
"inchikey": "TUFGVZMNGTYAQD-UHFFFAOYSA-N",
"smiles": "O=S(=O)(N(c1ccc(Cl)cn1)S(=O)(=O)C(F)(F)F)C(F)(F)F"
},
"smiles": "O=S(=O)(N(c1ccc(Cl)cn1)S(=O)(=O)C(F)(F)F)C(F)(F)F",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "19100",
"routeId": "sa_e71dcc2c1d288bfb512b3a63",
"moleculeId": "sa_e013e9579166528739ef424d",
"parentId": "19098",
"isLeaf": false,
"molecule": {
"id": "sa_e013e9579166528739ef424d",
"inchikey": "VYUMATGAYBROQY-UHFFFAOYSA-N",
"smiles": "CC(=O)N1c2ccc(=O)[nH]c2C(Nc2ccccc2)C(C)C1C1CC1"
},
"smiles": "CC(=O)N1c2ccc(=O)[nH]c2C(Nc2ccccc2)C(C)C1C1CC1",
"reactionStepId": "sa_6f31c039546a586af3727b51",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_6f31c039546a586af3727b51",
"reactionHash": "f2333495ff55d185a5b2d1a609cb108809b5aae692b6768fef526c7e6474589b"
},
"children": [
{
"id": "19101",
"routeId": "sa_e71dcc2c1d288bfb512b3a63",
"moleculeId": "sa_72dc45c1ce266b5bde4ed249",
"parentId": "19100",
"isLeaf": false,
"molecule": {
"id": "sa_72dc45c1ce266b5bde4ed249",
"inchikey": "SIPLFLPYZVXIJA-WHIIXXIBSA-N",
"smiles": "COc1ccc2c(n1)[C@H](Nc1ccccc1)[C@@H](C)[C@H](C1CC1)N2C(C)=O"
},
"smiles": "COc1ccc2c(n1)[C@H](Nc1ccccc1)[C@@H](C)[C@H](C1CC1)N2C(C)=O",
"reactionStepId": "sa_d40b1d65fcea940145bfd2f6",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_d40b1d65fcea940145bfd2f6",
"reactionHash": "d2a98f47d1f0d5669996f290c2d490fa9ac6b6f3060c6365b0685909e8d8e5d0"
},
"children": [
{
"id": "19102",
"routeId": "sa_e71dcc2c1d288bfb512b3a63",
"moleculeId": "sa_19352b1cfa6962c31e6d0462",
"parentId": "19101",
"isLeaf": true,
"molecule": {
"id": "sa_19352b1cfa6962c31e6d0462",
"inchikey": "QARVLSVVCXYDNA-UHFFFAOYSA-N",
"smiles": "Brc1ccccc1"
},
"smiles": "Brc1ccccc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "19103",
"routeId": "sa_e71dcc2c1d288bfb512b3a63",
"moleculeId": "sa_853af56a12cb4c9157f9d4bd",
"parentId": "19101",
"isLeaf": false,
"molecule": {
"id": "sa_853af56a12cb4c9157f9d4bd",
"inchikey": "ZTSFVZPRTJSBHV-BCSUUIJWSA-N",
"smiles": "COc1ccc2c(n1)[C@H](N)[C@@H](C)[C@H](C1CC1)N2C(C)=O"
},
"smiles": "COc1ccc2c(n1)[C@H](N)[C@@H](C)[C@H](C1CC1)N2C(C)=O",
"reactionStepId": "sa_9fccaf72a92a52a9d5043de1",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_9fccaf72a92a52a9d5043de1",
"reactionHash": "19fe2bcc71b0a8e6aa100627beac8cb323ae8db3c388bc24779d17ef9baae096"
},
"children": [
{
"id": "19104",
"routeId": "sa_e71dcc2c1d288bfb512b3a63",
"moleculeId": "sa_3420b329ca88743b9150b55b",
"parentId": "19103",
"isLeaf": false,
"molecule": {
"id": "sa_3420b329ca88743b9150b55b",
"inchikey": "DAFPLGXHTRJLNH-JEWAVWJGSA-N",
"smiles": "COc1ccc2c(n1)[C@H](NC(=O)OCc1ccccc1)[C@@H](C)[C@H](C1CC1)N2C(C)=O"
},
"smiles": "COc1ccc2c(n1)[C@H](NC(=O)OCc1ccccc1)[C@@H](C)[C@H](C1CC1)N2C(C)=O",
"reactionStepId": "sa_8341c2764f98d81b2a099ef0",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_8341c2764f98d81b2a099ef0",
"reactionHash": "c11804594a09f96f4db75af62ea971d0152832bf3f9ce947061be206181dd1a6"
},
"children": [
{
"id": "19105",
"routeId": "sa_e71dcc2c1d288bfb512b3a63",
"moleculeId": "sa_f406e27af9cc26ea303d3c8d",
"parentId": "19104",
"isLeaf": false,
"molecule": {
"id": "sa_f406e27af9cc26ea303d3c8d",
"inchikey": "ORMFSFMYFSTSHG-MJXNMMHHSA-N",
"smiles": "COc1ccc2c(n1)[C@H](NC(=O)OCc1ccccc1)[C@@H](C)[C@H](C1CC1)N2"
},
"smiles": "COc1ccc2c(n1)[C@H](NC(=O)OCc1ccccc1)[C@@H](C)[C@H](C1CC1)N2",
"reactionStepId": "sa_d7bcdc494784d1c405ea0e34",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_d7bcdc494784d1c405ea0e34",
"reactionHash": "b6bead51974ce983effb6a1a9e709d5ccec13315cafcc728d8fe663f15265ae2"
},
"children": [
{
"id": "19106",
"routeId": "sa_e71dcc2c1d288bfb512b3a63",
"moleculeId": "sa_16d2d8eb0b3753fd0a90f416",
"parentId": "19105",
"isLeaf": true,
"molecule": {
"id": "sa_16d2d8eb0b3753fd0a90f416",
"inchikey": "ASMQGLCHMVWBQR-UHFFFAOYSA-N",
"smiles": "O=P(O)(Oc1ccccc1)Oc1ccccc1"
},
"smiles": "O=P(O)(Oc1ccccc1)Oc1ccccc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "19107",
"routeId": "sa_e71dcc2c1d288bfb512b3a63",
"moleculeId": "sa_ba96b4e24cc6cf6db8c579bc",
"parentId": "19105",
"isLeaf": true,
"molecule": {
"id": "sa_ba96b4e24cc6cf6db8c579bc",
"inchikey": "JMYVMOUINOAAPA-UHFFFAOYSA-N",
"smiles": "O=CC1CC1"
},
"smiles": "O=CC1CC1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "19108",
"routeId": "sa_e71dcc2c1d288bfb512b3a63",
"moleculeId": "sa_539e2854d84b5977b589b0bd",
"parentId": "19105",
"isLeaf": true,
"molecule": {
"id": "sa_539e2854d84b5977b589b0bd",
"inchikey": "QVMNEPDAKLAFOH-KRXBUXKQSA-N",
"smiles": "C/C=C/NC(=O)OCc1ccccc1"
},
"smiles": "C/C=C/NC(=O)OCc1ccccc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "19109",
"routeId": "sa_e71dcc2c1d288bfb512b3a63",
"moleculeId": "sa_e70060ec83a07a61ca052631",
"parentId": "19105",
"isLeaf": true,
"molecule": {
"id": "sa_e70060ec83a07a61ca052631",
"inchikey": "UUVDJIWRSIJEBS-UHFFFAOYSA-N",
"smiles": "COc1ccc(N)cn1"
},
"smiles": "COc1ccc(N)cn1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "19110",
"routeId": "sa_e71dcc2c1d288bfb512b3a63",
"moleculeId": "sa_7992c61d309177eaaf95fc6b",
"parentId": "19104",
"isLeaf": true,
"molecule": {
"id": "sa_7992c61d309177eaaf95fc6b",
"inchikey": "WETWJCDKMRHUPV-UHFFFAOYSA-N",
"smiles": "CC(=O)Cl"
},
"smiles": "CC(=O)Cl",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
]
}
]
}
]
}
]
}
}