Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(=O)N1c2ccc(N3CCNCC3)cc2[C@H](Nc2ccccc2)[C@@H](C)[C@@H]1C
InChiKey
MITFKUDAZSMAGE-HKARXFIJSA-N
Route Signature
dfc6d881d7c00b1f7c158c91a4ce1f7781dbbae42a6fb76830bdf7bbf4bec7ef
Synthesis route with 5 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzt4q018gxvdda9f2674w",
"signature": "dfc6d881d7c00b1f7c158c91a4ce1f7781dbbae42a6fb76830bdf7bbf4bec7ef",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisbzt4q018fxvddnvfdad4x",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-104/190",
"moleculeId": "n5ssf47cxsxiws5uzffxt5wf",
"routeLength": 5,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "n5ssf47cxsxiws5uzffxt5wf",
"inchikey": "MITFKUDAZSMAGE-HKARXFIJSA-N",
"smiles": "CC(=O)N1c2ccc(N3CCNCC3)cc2[C@H](Nc2ccccc2)[C@@H](C)[C@@H]1C"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzt4r018hxvddujbrrz8z",
"routeId": "cmisbzt4q018gxvdda9f2674w",
"moleculeId": "n5ssf47cxsxiws5uzffxt5wf",
"parentId": null,
"reactionStepId": "leb2v6x8qsvjqcbnnxfrl7v5",
"isLeaf": false,
"molecule": {
"id": "n5ssf47cxsxiws5uzffxt5wf",
"inchikey": "MITFKUDAZSMAGE-HKARXFIJSA-N",
"smiles": "CC(=O)N1c2ccc(N3CCNCC3)cc2[C@H](Nc2ccccc2)[C@@H](C)[C@@H]1C"
},
"reactionStep": {
"id": "leb2v6x8qsvjqcbnnxfrl7v5",
"reactionHash": "21f9e6c7746634c1f7859aa801e1e7b84fb9d65572c8068ca67d6619dd4f5501",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzt4r018ixvddpfgrx7e7",
"routeId": "cmisbzt4q018gxvdda9f2674w",
"moleculeId": "m717mvnx5uv890sakai8q56k",
"parentId": "cmisbzt4r018hxvddujbrrz8z",
"reactionStepId": "pkjvqohdi71bw6lb6p6vx91r",
"isLeaf": false,
"molecule": {
"id": "m717mvnx5uv890sakai8q56k",
"inchikey": "VHCHZJNDYFMUOE-CUVVAGTFSA-N",
"smiles": "CC(=O)N1c2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2[C@H](Nc2ccccc2)[C@@H](C)[C@@H]1C"
},
"reactionStep": {
"id": "pkjvqohdi71bw6lb6p6vx91r",
"reactionHash": "c4f46164425e064732cfded169b060748a1c782284ffbee2767884e8b56aa56e",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzt4r018jxvddtc4bohp8",
"routeId": "cmisbzt4q018gxvdda9f2674w",
"moleculeId": "c88wg7gqa952cnhhps3rro8s",
"parentId": "cmisbzt4r018ixvddpfgrx7e7",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "c88wg7gqa952cnhhps3rro8s",
"inchikey": "QARVLSVVCXYDNA-UHFFFAOYSA-N",
"smiles": "Brc1ccccc1"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzt4r018kxvddxqlzj66s",
"routeId": "cmisbzt4q018gxvdda9f2674w",
"moleculeId": "oj68pvl8l9uvx17pur90t5ja",
"parentId": "cmisbzt4r018ixvddpfgrx7e7",
"reactionStepId": "x281hjl2xgf2mejsq5xd1vhu",
"isLeaf": false,
"molecule": {
"id": "oj68pvl8l9uvx17pur90t5ja",
"inchikey": "YFOBCDZTWKIRRD-AUSJPIAWSA-N",
"smiles": "CC(=O)N1c2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2[C@H](N)[C@@H](C)[C@@H]1C"
},
"reactionStep": {
"id": "x281hjl2xgf2mejsq5xd1vhu",
"reactionHash": "214599501b110a60418c9ebc47933b5b29aaa594e1eed722d527a87eddaba412",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzt4r018lxvddogrb5kau",
"routeId": "cmisbzt4q018gxvdda9f2674w",
"moleculeId": "mmgzop6s3vgfuyt4zdwveotk",
"parentId": "cmisbzt4r018kxvddxqlzj66s",
"reactionStepId": "e2wg9rn0u62c6bo93g96ijgd",
"isLeaf": false,
"molecule": {
"id": "mmgzop6s3vgfuyt4zdwveotk",
"inchikey": "MRGHLESPPSWTBD-KHIBUBOWSA-N",
"smiles": "CC(=O)N1c2ccc(Br)cc2[C@H](NC(=O)OCc2ccccc2)[C@@H](C)[C@@H]1C1CC1"
},
"reactionStep": {
"id": "e2wg9rn0u62c6bo93g96ijgd",
"reactionHash": "514fdf7e49e06ca728b02570c3a5923e1137aa734c1077d9f3fc528663f419b1",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzt4r018nxvdd3of84hq9",
"routeId": "cmisbzt4q018gxvdda9f2674w",
"moleculeId": "eusmw5nvkgj6xw4iukfwwzxn",
"parentId": "cmisbzt4r018lxvddogrb5kau",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "eusmw5nvkgj6xw4iukfwwzxn",
"inchikey": "WETWJCDKMRHUPV-UHFFFAOYSA-N",
"smiles": "CC(=O)Cl"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzt4s018oxvddftfp1gq7",
"routeId": "cmisbzt4q018gxvdda9f2674w",
"moleculeId": "idt2l7fe9yixppdggd8cde07",
"parentId": "cmisbzt4r018lxvddogrb5kau",
"reactionStepId": "up9au55njqcf4lon1lbixmuh",
"isLeaf": false,
"molecule": {
"id": "idt2l7fe9yixppdggd8cde07",
"inchikey": "GTRGPPLPZVDPHO-CJMONDIMSA-N",
"smiles": "C[C@@H]1[C@@H](NC(=O)OCc2ccccc2)c2cc(Br)ccc2N[C@H]1C1CC1"
},
"reactionStep": {
"id": "up9au55njqcf4lon1lbixmuh",
"reactionHash": "4e8bbf662889dcf999a77ef31ea755969e7747603009f64d173f35712acaade2",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzt4s018pxvddyyu9lgo3",
"routeId": "cmisbzt4q018gxvdda9f2674w",
"moleculeId": "yu4bm07dur7l1gh0lrkwzbvx",
"parentId": "cmisbzt4s018oxvddftfp1gq7",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "yu4bm07dur7l1gh0lrkwzbvx",
"inchikey": "QVMNEPDAKLAFOH-KRXBUXKQSA-N",
"smiles": "C/C=C/NC(=O)OCc1ccccc1"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzt4s018qxvddk8x7vx11",
"routeId": "cmisbzt4q018gxvdda9f2674w",
"moleculeId": "ednmyhruxz2pc72o2r4lj88a",
"parentId": "cmisbzt4s018oxvddftfp1gq7",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "ednmyhruxz2pc72o2r4lj88a",
"inchikey": "WDFQBORIUYODSI-UHFFFAOYSA-N",
"smiles": "Nc1ccc(Br)cc1"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzt4s018rxvdd5yg38tuw",
"routeId": "cmisbzt4q018gxvdda9f2674w",
"moleculeId": "m1ia4ggbw0yg66qgbi22mmt2",
"parentId": "cmisbzt4s018oxvddftfp1gq7",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "m1ia4ggbw0yg66qgbi22mmt2",
"inchikey": "JMYVMOUINOAAPA-UHFFFAOYSA-N",
"smiles": "O=CC1CC1"
},
"reactionStep": null,
"children": []
}
]
}
]
},
{
"id": "cmisbzt4r018mxvdd0q74djou",
"routeId": "cmisbzt4q018gxvdda9f2674w",
"moleculeId": "ummxntg5koj1i0dbrx4ncnzo",
"parentId": "cmisbzt4r018kxvddxqlzj66s",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "ummxntg5koj1i0dbrx4ncnzo",
"inchikey": "CWXPZXBSDSIRCS-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCNCC1"
},
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
}