Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COC(=O)CC12CCC(c3ccc(-c4ccc(NC(=O)c5nc(C)oc5C(F)(F)F)cc4)cc3)(CC1)CO2
InChiKey
MLXLEYBTRLBQNP-UHFFFAOYSA-N
Route Signature
88b03d09b20a430c8dbd1f9e63e45fa0cab35fa53f792960e0db077e3f67eb16
Synthesis route with 6 steps (convergent)
Route tree structure (JSON format)
{
"route": {
"id": "sa_066e53fb111cd705d176a706",
"signature": "88b03d09b20a430c8dbd1f9e63e45fa0cab35fa53f792960e0db077e3f67eb16",
"contentHash": "3ffab3b3c238fe7b53a6059661ba4f5c3be59b6fb530d72858bd33b4e176990f",
"length": 6,
"isConvergent": true
},
"target": {
"id": "sa_8e44288287de4b95df7df647",
"benchmarkSetId": "019173c85ab67300a20aafbd44174d6551ca67a41e948a511372ae5dca775a80",
"targetId": "USPTO-101/190",
"moleculeId": "sa_44a3c8f4219d3afb33abbd71",
"smiles": "COC(=O)CC12CCC(c3ccc(-c4ccc(NC(=O)c5nc(C)oc5C(F)(F)F)cc4)cc3)(CC1)CO2",
"routeLength": 6,
"isConvergent": true,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "sa_44a3c8f4219d3afb33abbd71",
"inchikey": "MLXLEYBTRLBQNP-UHFFFAOYSA-N",
"smiles": "COC(=O)CC12CCC(c3ccc(-c4ccc(NC(=O)c5nc(C)oc5C(F)(F)F)cc4)cc3)(CC1)CO2"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "19294",
"routeId": "sa_066e53fb111cd705d176a706",
"moleculeId": "sa_44a3c8f4219d3afb33abbd71",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_44a3c8f4219d3afb33abbd71",
"inchikey": "MLXLEYBTRLBQNP-UHFFFAOYSA-N",
"smiles": "COC(=O)CC12CCC(c3ccc(-c4ccc(NC(=O)c5nc(C)oc5C(F)(F)F)cc4)cc3)(CC1)CO2"
},
"smiles": "COC(=O)CC12CCC(c3ccc(-c4ccc(NC(=O)c5nc(C)oc5C(F)(F)F)cc4)cc3)(CC1)CO2",
"reactionStepId": "sa_3676b14476675a6da34dc9be",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_3676b14476675a6da34dc9be",
"reactionHash": "2b6577e7a193f6522d95bf8631ab586206030f1f1cf183f58065aca7e5f4b723"
},
"children": [
{
"id": "19295",
"routeId": "sa_066e53fb111cd705d176a706",
"moleculeId": "sa_8fb08da5b5b159a3bb3699ef",
"parentId": "19294",
"isLeaf": false,
"molecule": {
"id": "sa_8fb08da5b5b159a3bb3699ef",
"inchikey": "PMSQPCANJURIME-UHFFFAOYSA-N",
"smiles": "Cc1nc(C(=O)Nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)c(C(F)(F)F)o1"
},
"smiles": "Cc1nc(C(=O)Nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)c(C(F)(F)F)o1",
"reactionStepId": "sa_c25243d2b9b6cc5c0d07cc4d",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_c25243d2b9b6cc5c0d07cc4d",
"reactionHash": "82418acf20d3836b69231bbeb37c3c610ce425f75c0930c734fdccd83fa5eff2"
},
"children": [
{
"id": "19296",
"routeId": "sa_066e53fb111cd705d176a706",
"moleculeId": "sa_28770a4766574daa7cbf05ac",
"parentId": "19295",
"isLeaf": true,
"molecule": {
"id": "sa_28770a4766574daa7cbf05ac",
"inchikey": "CPJRDBNLRNFKFI-UHFFFAOYSA-N",
"smiles": "Cc1nc(C(=O)O)c(C(F)(F)F)o1"
},
"smiles": "Cc1nc(C(=O)O)c(C(F)(F)F)o1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "19297",
"routeId": "sa_066e53fb111cd705d176a706",
"moleculeId": "sa_9389f810c153d36cc08eba6b",
"parentId": "19295",
"isLeaf": true,
"molecule": {
"id": "sa_9389f810c153d36cc08eba6b",
"inchikey": "ZANPJXNYBVVNSD-UHFFFAOYSA-N",
"smiles": "CC1(C)OB(c2ccc(N)cc2)OC1(C)C"
},
"smiles": "CC1(C)OB(c2ccc(N)cc2)OC1(C)C",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "19298",
"routeId": "sa_066e53fb111cd705d176a706",
"moleculeId": "sa_fb11e4e343ba651781cd95a5",
"parentId": "19294",
"isLeaf": false,
"molecule": {
"id": "sa_fb11e4e343ba651781cd95a5",
"inchikey": "WAXAYOXJTFKISR-UHFFFAOYSA-N",
"smiles": "COC(=O)CC12CCC(c3ccc(Br)cc3)(CC1)CO2"
},
"smiles": "COC(=O)CC12CCC(c3ccc(Br)cc3)(CC1)CO2",
"reactionStepId": "sa_6953e30b3d4098f40f11c5f2",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_6953e30b3d4098f40f11c5f2",
"reactionHash": "2e26c07eb958e2263753286eab00328bc75d074d5e96002289ceaa9e23e12b20"
},
"children": [
{
"id": "19299",
"routeId": "sa_066e53fb111cd705d176a706",
"moleculeId": "sa_1fa37b1d3826e4f2b1d59d4a",
"parentId": "19298",
"isLeaf": false,
"molecule": {
"id": "sa_1fa37b1d3826e4f2b1d59d4a",
"inchikey": "FPCVKCAGZYLYME-UHFFFAOYSA-N",
"smiles": "COC(=O)C=C1CCC(CO)(c2ccc(Br)cc2)CC1"
},
"smiles": "COC(=O)C=C1CCC(CO)(c2ccc(Br)cc2)CC1",
"reactionStepId": "sa_fc95523da998a103e75a7b1b",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_fc95523da998a103e75a7b1b",
"reactionHash": "3ba18ac21844e5626801fb9b1330ee3ce4bbfc69b0881e2e4d55c9a09e2045be"
},
"children": [
{
"id": "19300",
"routeId": "sa_066e53fb111cd705d176a706",
"moleculeId": "sa_e7f3c8d8383f046623062291",
"parentId": "19299",
"isLeaf": true,
"molecule": {
"id": "sa_e7f3c8d8383f046623062291",
"inchikey": "SIGOIUCRXKUEIG-UHFFFAOYSA-N",
"smiles": "COC(=O)CP(=O)(OC)OC"
},
"smiles": "COC(=O)CP(=O)(OC)OC",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "19301",
"routeId": "sa_066e53fb111cd705d176a706",
"moleculeId": "sa_2efb30289749b231554bd03a",
"parentId": "19299",
"isLeaf": false,
"molecule": {
"id": "sa_2efb30289749b231554bd03a",
"inchikey": "UYWCVYLLPRFEDC-UHFFFAOYSA-N",
"smiles": "O=C1CCC(CO)(c2ccc(Br)cc2)CC1"
},
"smiles": "O=C1CCC(CO)(c2ccc(Br)cc2)CC1",
"reactionStepId": "sa_a52e1a386f9696f542ef8c21",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_a52e1a386f9696f542ef8c21",
"reactionHash": "804b6a2f941d0675fe20603c3d81c63d68e811d08400619d1b916b84c05fc697"
},
"children": [
{
"id": "19302",
"routeId": "sa_066e53fb111cd705d176a706",
"moleculeId": "sa_88666c5c67cbcea5b43335f1",
"parentId": "19301",
"isLeaf": false,
"molecule": {
"id": "sa_88666c5c67cbcea5b43335f1",
"inchikey": "MPJGWVNYVDHYOD-UHFFFAOYSA-N",
"smiles": "OCC1(c2ccc(Br)cc2)CCC2(CC1)OCCO2"
},
"smiles": "OCC1(c2ccc(Br)cc2)CCC2(CC1)OCCO2",
"reactionStepId": "sa_9ba36a75797524fc92b70865",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_9ba36a75797524fc92b70865",
"reactionHash": "8ce502a23ed310f208177ccbeb016496be2f2284d71a4347eeb87789c1bc6f29"
},
"children": [
{
"id": "19303",
"routeId": "sa_066e53fb111cd705d176a706",
"moleculeId": "sa_a0c0b2d3146714f8120b89be",
"parentId": "19302",
"isLeaf": false,
"molecule": {
"id": "sa_a0c0b2d3146714f8120b89be",
"inchikey": "CJALSMIYAHGFTE-UHFFFAOYSA-N",
"smiles": "COC(=O)C1(c2ccc(Br)cc2)CCC2(CC1)OCCO2"
},
"smiles": "COC(=O)C1(c2ccc(Br)cc2)CCC2(CC1)OCCO2",
"reactionStepId": "sa_1fb1be886c491bf7612896e0",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_1fb1be886c491bf7612896e0",
"reactionHash": "c480dd52c26a950cdf8f5bbde63e952739bd19ba4f12e05cfe8ce16631469f8f"
},
"children": [
{
"id": "19304",
"routeId": "sa_066e53fb111cd705d176a706",
"moleculeId": "sa_e71e384a7edfe350e4d49cb7",
"parentId": "19303",
"isLeaf": true,
"molecule": {
"id": "sa_e71e384a7edfe350e4d49cb7",
"inchikey": "KWRSQQQEMTWZTI-UHFFFAOYSA-N",
"smiles": "COC(=O)C1(c2ccc(Br)cc2)CCC(=O)CC1"
},
"smiles": "COC(=O)C1(c2ccc(Br)cc2)CCC(=O)CC1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "19305",
"routeId": "sa_066e53fb111cd705d176a706",
"moleculeId": "sa_daa2686ce35f5333036b911a",
"parentId": "19303",
"isLeaf": true,
"molecule": {
"id": "sa_daa2686ce35f5333036b911a",
"inchikey": "LYCAIKOWRPUZTN-UHFFFAOYSA-N",
"smiles": "OCCO"
},
"smiles": "OCCO",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
]
}
]
}
]
}
}