Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCC/C=C/[C@H]1CC[C@H](C(CO)CO)CC1
InChiKey
QWTXIELOVOIDJD-SOICHRRHSA-N
Route Signature
197bdffe96e35050a32c4247ab28aa54cff0ffd72b0c6abbf281d9b8ea300477
Synthesis route with 6 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisbztb7023zxvdd1q76anlb",
"signature": "197bdffe96e35050a32c4247ab28aa54cff0ffd72b0c6abbf281d9b8ea300477",
"length": 6,
"isConvergent": false
},
"target": {
"id": "cmisbztb6023yxvddfr0i0f99",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-177/190",
"moleculeId": "q65n7awgttorydpvhxlnyeol",
"routeLength": 6,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "q65n7awgttorydpvhxlnyeol",
"inchikey": "QWTXIELOVOIDJD-SOICHRRHSA-N",
"smiles": "CCC/C=C/[C@H]1CC[C@H](C(CO)CO)CC1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbztb70240xvddxrp7ue40",
"routeId": "cmisbztb7023zxvdd1q76anlb",
"moleculeId": "q65n7awgttorydpvhxlnyeol",
"parentId": null,
"reactionStepId": "f0lc51p513ho43cpqaau30yh",
"isLeaf": false,
"molecule": {
"id": "q65n7awgttorydpvhxlnyeol",
"inchikey": "QWTXIELOVOIDJD-SOICHRRHSA-N",
"smiles": "CCC/C=C/[C@H]1CC[C@H](C(CO)CO)CC1"
},
"reactionStep": {
"id": "f0lc51p513ho43cpqaau30yh",
"reactionHash": "6e57084bb276bc0417f248866c15c92a2dd037f6d8d1d5bedfb3204f75f88a2c",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbztb70241xvddcixqo3f4",
"routeId": "cmisbztb7023zxvdd1q76anlb",
"moleculeId": "i89gx07rwurt8m9eqed80d5b",
"parentId": "cmisbztb70240xvddxrp7ue40",
"reactionStepId": "m0ogyn697m5gw5x33x7fr76r",
"isLeaf": false,
"molecule": {
"id": "i89gx07rwurt8m9eqed80d5b",
"inchikey": "YZMFVSLSJPXNIL-JAMNQJKOSA-N",
"smiles": "CCC/C=C/[C@H]1CC[C@H](C(C(=O)O)C(=O)O)CC1"
},
"reactionStep": {
"id": "m0ogyn697m5gw5x33x7fr76r",
"reactionHash": "74bfd740038f5805567c7d0aa18689ff6e2a797c9d88b45a712534d4c0c12deb",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbztb70242xvdd424t47of",
"routeId": "cmisbztb7023zxvdd1q76anlb",
"moleculeId": "zizj5t2tdo28rxmpft5948me",
"parentId": "cmisbztb70241xvddcixqo3f4",
"reactionStepId": "y22hcbxrxm2vu986cflnec6h",
"isLeaf": false,
"molecule": {
"id": "zizj5t2tdo28rxmpft5948me",
"inchikey": "LIZPTYUNZZIFEC-NSNWMRLLSA-N",
"smiles": "CCC/C=C/[C@H]1CC[C@H](C(C#N)C(=O)OCC)CC1"
},
"reactionStep": {
"id": "y22hcbxrxm2vu986cflnec6h",
"reactionHash": "0b448bbb9b30abac204b4678cc64405cf0168603a04c239985d6224baa78b153",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbztb80245xvddziw40qge",
"routeId": "cmisbztb7023zxvdd1q76anlb",
"moleculeId": "yimhth02tsevasw1aq4v2kf1",
"parentId": "cmisbztb70242xvdd424t47of",
"reactionStepId": "mo9gm8c6ceetqxrocp1bnt9x",
"isLeaf": false,
"molecule": {
"id": "yimhth02tsevasw1aq4v2kf1",
"inchikey": "VWBLDWXMLOVDGK-UNGVOCDDSA-N",
"smiles": "CCC/C=C/C1CCC(=C(C#N)C(=O)OCC)CC1"
},
"reactionStep": {
"id": "mo9gm8c6ceetqxrocp1bnt9x",
"reactionHash": "34d301d49c10356674f1d15fdf20d117698d2a4188b2bee6c18e51702b96a01a",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbztb80246xvddjg2k5v33",
"routeId": "cmisbztb7023zxvdd1q76anlb",
"moleculeId": "f0ja5irb8as2taly1mn1v1n7",
"parentId": "cmisbztb80245xvddziw40qge",
"reactionStepId": "pp8njkxdeum12qc92who2wkk",
"isLeaf": false,
"molecule": {
"id": "f0ja5irb8as2taly1mn1v1n7",
"inchikey": "BTDUFFIVVRZWLJ-SNAWJCMRSA-N",
"smiles": "CCC/C=C/C1CCC(=O)CC1"
},
"reactionStep": {
"id": "pp8njkxdeum12qc92who2wkk",
"reactionHash": "c0f95cfa956cac8bbb9b6bdbf8409f45a26fff5c558ccbff4ac109953311e039",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbztb80248xvddjm5exmy6",
"routeId": "cmisbztb7023zxvdd1q76anlb",
"moleculeId": "llb8vpuks9q16kirr6tkmlw6",
"parentId": "cmisbztb80246xvddjg2k5v33",
"reactionStepId": "kmix4oea45r2tguesw0ibkkd",
"isLeaf": false,
"molecule": {
"id": "llb8vpuks9q16kirr6tkmlw6",
"inchikey": "PFMAHTFPRKOLNO-UHFFFAOYSA-N",
"smiles": "CCCC#CC1CCC2(CC1)OCCO2"
},
"reactionStep": {
"id": "kmix4oea45r2tguesw0ibkkd",
"reactionHash": "722e45a825f867bd9fb26d352dc69cd9b1f4be0901b22845551eb5d426dda22f",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbztb80249xvdd1710wzbd",
"routeId": "cmisbztb7023zxvdd1q76anlb",
"moleculeId": "endwlhfwjlelmhtmpelby8r2",
"parentId": "cmisbztb80248xvddjm5exmy6",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "endwlhfwjlelmhtmpelby8r2",
"inchikey": "KLQRERRXSGHFPC-UHFFFAOYSA-N",
"smiles": "C#CC1CCC2(CC1)OCCO2"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbztb8024axvddnave1sxt",
"routeId": "cmisbztb7023zxvdd1q76anlb",
"moleculeId": "z5lh3rgoy391hor3rdi1afjh",
"parentId": "cmisbztb80248xvddjm5exmy6",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "z5lh3rgoy391hor3rdi1afjh",
"inchikey": "MZRVEZGGRBJDDB-UHFFFAOYSA-N",
"smiles": "[Li][CH2]CCC"
},
"reactionStep": null,
"children": []
}
]
}
]
},
{
"id": "cmisbztb80247xvdd1ld8n7an",
"routeId": "cmisbztb7023zxvdd1q76anlb",
"moleculeId": "koiesb8fbuvdg3vcehy2qaba",
"parentId": "cmisbztb80245xvddziw40qge",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "koiesb8fbuvdg3vcehy2qaba",
"inchikey": "ZIUSEGSNTOUIPT-UHFFFAOYSA-N",
"smiles": "CCOC(=O)CC#N"
},
"reactionStep": null,
"children": []
}
]
}
]
},
{
"id": "cmisbztb70243xvdd1l83laph",
"routeId": "cmisbztb7023zxvdd1q76anlb",
"moleculeId": "i509yw5f6p415a6f7h630qex",
"parentId": "cmisbztb70241xvddcixqo3f4",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "i509yw5f6p415a6f7h630qex",
"inchikey": "LFQSCWFLJHTTHZ-UHFFFAOYSA-N",
"smiles": "CCO"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbztb70244xvddtclxk4r8",
"routeId": "cmisbztb7023zxvdd1q76anlb",
"moleculeId": "fmut2ljgaenf72m21u0e6207",
"parentId": "cmisbztb70241xvddcixqo3f4",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "fmut2ljgaenf72m21u0e6207",
"inchikey": "XLYOFNOQVPJJNP-UHFFFAOYSA-M",
"smiles": "[OH-]"
},
"reactionStep": null,
"children": []
}
]
}
]
}
}