Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)(C)NC(=O)Oc1ccc(-c2nn(C3CCCC3)c3c(F)cccc23)cc1
InChiKey
XANLLYAZHOFQQS-UHFFFAOYSA-N
Route Signature
dc43b8d5e447bb41b278eebcf34f1cdfa359d79322c6c7cb06063cf5ba116a7e
Synthesis route with 5 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0dbf02o1a8ddy0s4390u",
"signature": "02009ffd4e72102ff0b4a9e6a9b34d93f2abb5b8ab32d6db824ae0c21f25888f",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisc0dbd02nya8dd5erit6fy",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-00770",
"moleculeId": "y8wrgy68pj17zsi6vwg5jupd",
"routeLength": 6,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "y8wrgy68pj17zsi6vwg5jupd",
"inchikey": "XANLLYAZHOFQQS-UHFFFAOYSA-N",
"smiles": "CC(C)(C)NC(=O)Oc1ccc(-c2nn(C3CCCC3)c3c(F)cccc23)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 2
},
"rootNode": {
"id": "cmisc0dbf02o2a8ddmxhpqkzo",
"routeId": "cmisc0dbf02o1a8ddy0s4390u",
"moleculeId": "y8wrgy68pj17zsi6vwg5jupd",
"parentId": null,
"reactionStepId": "oq6ffnwxjt79lvp3r588h63e",
"isLeaf": false,
"molecule": {
"id": "y8wrgy68pj17zsi6vwg5jupd",
"inchikey": "XANLLYAZHOFQQS-UHFFFAOYSA-N",
"smiles": "CC(C)(C)NC(=O)Oc1ccc(-c2nn(C3CCCC3)c3c(F)cccc23)cc1"
},
"reactionStep": {
"id": "oq6ffnwxjt79lvp3r588h63e",
"reactionHash": "fe2f01fbff0542f5cf66fbfae7e83019a9613b00fa19f6e3a2d9a2e0e244bc83",
"template": null,
"metadata": "{\"ID\":\"US20070225349A1;0566;500469\",\"rsmi\":\"[CH3:1][C:2]([CH3:3])([CH3:4])[N:5]=[C:6]=[O:7].[OH:8][c:9]1[cH:10][cH:11][c:12](-[c:13]2[n:14][n:15]([CH:16]3[CH2:17][CH2:18][CH2:19][CH2:20]3)[c:21]3[c:22]([F:23])[cH:24][cH:25][cH:26][c:27]23)[cH:28][cH:29]1>C1COCCO1>[CH3:1][C:2]([CH3:3])([CH3:4])[NH:5][C:6](=[O:7])[O:8][c:9]1[cH:10][cH:11][c:12](-[c:13]2[n:14][n:15]([CH:16]3[CH2:17][CH2:18][CH2:19][CH2:20]3)[c:21]3[c:22]([F:23])[cH:24][cH:25][cH:26][c:27]23)[cH:28][cH:29]1\"}"
},
"children": [
{
"id": "cmisc0dbg02o3a8dd77rg1sw9",
"routeId": "cmisc0dbf02o1a8ddy0s4390u",
"moleculeId": "m6rut0u3qrfrhvibclkv0zl9",
"parentId": "cmisc0dbf02o2a8ddmxhpqkzo",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "m6rut0u3qrfrhvibclkv0zl9",
"inchikey": "MGOLNIXAPIAKFM-UHFFFAOYSA-N",
"smiles": "CC(C)(C)N=C=O"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc0dbg02o4a8ddbafg1e39",
"routeId": "cmisc0dbf02o1a8ddy0s4390u",
"moleculeId": "bmmg8it9zqgtp818mdr5lcj4",
"parentId": "cmisc0dbf02o2a8ddmxhpqkzo",
"reactionStepId": "vn2nje3no4kjrextidrj4kdt",
"isLeaf": false,
"molecule": {
"id": "bmmg8it9zqgtp818mdr5lcj4",
"inchikey": "IYPUUNMLLKLEOH-UHFFFAOYSA-N",
"smiles": "Oc1ccc(-c2nn(C3CCCC3)c3c(F)cccc23)cc1"
},
"reactionStep": {
"id": "vn2nje3no4kjrextidrj4kdt",
"reactionHash": "eee284ab600eea3d254e291c2b6798f7ac59162a301d8aa43651cded3f831bf2",
"template": null,
"metadata": "{\"ID\":\"US20070225349A1;0343;500379\",\"rsmi\":\"C[O:1][c:2]1[cH:3][cH:4][c:5](-[c:6]2[n:7][n:8]([CH:9]3[CH2:10][CH2:11][CH2:12][CH2:13]3)[c:14]3[c:15]([F:16])[cH:17][cH:18][cH:19][c:20]23)[cH:21][cH:22]1>BrB(Br)Br.C1=CCCCC1>[OH:1][c:2]1[cH:3][cH:4][c:5](-[c:6]2[n:7][n:8]([CH:9]3[CH2:10][CH2:11][CH2:12][CH2:13]3)[c:14]3[c:15]([F:16])[cH:17][cH:18][cH:19][c:20]23)[cH:21][cH:22]1\"}"
},
"children": [
{
"id": "cmisc0dbg02o5a8ddd71gm2lq",
"routeId": "cmisc0dbf02o1a8ddy0s4390u",
"moleculeId": "mfjy13vrft7gzgtdz6k8g3wk",
"parentId": "cmisc0dbg02o4a8ddbafg1e39",
"reactionStepId": "kwbytss09ey19mels0d2kesn",
"isLeaf": false,
"molecule": {
"id": "mfjy13vrft7gzgtdz6k8g3wk",
"inchikey": "QOXNCHDNLWWLDK-UHFFFAOYSA-N",
"smiles": "COc1ccc(-c2nn(C3CCCC3)c3c(F)cccc23)cc1"
},
"reactionStep": {
"id": "kwbytss09ey19mels0d2kesn",
"reactionHash": "12c865efc54f75fd78740017b8738fca1cfdedf1d0b552eae2b4d16ee50ee66c",
"template": null,
"metadata": "{\"ID\":\"US20070225349A1;0341;500378\",\"rsmi\":\"Br[CH:10]1[CH2:11][CH2:12][CH2:13][CH2:14]1.[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6](-[c:7]2[n:8][nH:9][c:15]3[c:16]([F:17])[cH:18][cH:19][cH:20][c:21]23)[cH:22][cH:23]1>[HH].[Na+]>[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6](-[c:7]2[n:8][n:9]([CH:10]3[CH2:11][CH2:12][CH2:13][CH2:14]3)[c:15]3[c:16]([F:17])[cH:18][cH:19][cH:20][c:21]23)[cH:22][cH:23]1\"}"
},
"children": [
{
"id": "cmisc0dbg02o6a8ddmnz686jp",
"routeId": "cmisc0dbf02o1a8ddy0s4390u",
"moleculeId": "iyc82dsiy0t2kshs626sz8q2",
"parentId": "cmisc0dbg02o5a8ddd71gm2lq",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "iyc82dsiy0t2kshs626sz8q2",
"inchikey": "BRTFVKHPEHKBQF-UHFFFAOYSA-N",
"smiles": "BrC1CCCC1"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc0dbg02o7a8ddilmgamm8",
"routeId": "cmisc0dbf02o1a8ddy0s4390u",
"moleculeId": "gp1iwkd4jk7oyu84jcvwrxlp",
"parentId": "cmisc0dbg02o5a8ddd71gm2lq",
"reactionStepId": "cdn9nvpopbfid01r7x72gig4",
"isLeaf": false,
"molecule": {
"id": "gp1iwkd4jk7oyu84jcvwrxlp",
"inchikey": "PSHGUZWSSPCMBP-UHFFFAOYSA-N",
"smiles": "COc1ccc(-c2n[nH]c3c(F)cccc23)cc1"
},
"reactionStep": {
"id": "cdn9nvpopbfid01r7x72gig4",
"reactionHash": "8411f4ae853e0b0bf2caa41f5fa4c49929e014d93dc48562af5ce6f96fe318fa",
"template": null,
"metadata": "{\"ID\":\"US20070225349A1;0238;500326\",\"rsmi\":\"O=[C:7]([c:6]1[cH:5][cH:4][c:3]([O:2][CH3:1])[cH:18][cH:17]1)[c:16]1[c:10](F)[c:11]([F:12])[cH:13][cH:14][cH:15]1.[NH2:8][NH2:9]>CN(C)c1ccncc1.O>[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6](-[c:7]2[n:8][nH:9][c:10]3[c:11]([F:12])[cH:13][cH:14][cH:15][c:16]23)[cH:17][cH:18]1\"}"
},
"children": [
{
"id": "cmisc0dbg02o8a8dd4cxr8ups",
"routeId": "cmisc0dbf02o1a8ddy0s4390u",
"moleculeId": "z9lv4rfs33k5c2x15zoxnnsk",
"parentId": "cmisc0dbg02o7a8ddilmgamm8",
"reactionStepId": "amow6vn4oia31w1r8q1es88v",
"isLeaf": false,
"molecule": {
"id": "z9lv4rfs33k5c2x15zoxnnsk",
"inchikey": "GLSFZJUCKOBXET-UHFFFAOYSA-N",
"smiles": "COc1ccc(C(=O)c2cccc(F)c2F)cc1"
},
"reactionStep": {
"id": "amow6vn4oia31w1r8q1es88v",
"reactionHash": "f7682a131e20711c1e559d938eb5a5c92e8fe8a0188a178b8ee3fae7450e7955",
"template": null,
"metadata": "{\"ID\":\"US20070225349A1;0123;500283\",\"rsmi\":\"Br[Mg][c:6]1[cH:5][cH:4][c:3]([O:2][CH3:1])[cH:18][cH:17]1.CON(C)[C:7](=[O:8])[c:9]1[c:10]([F:11])[c:12]([F:13])[cH:14][cH:15][cH:16]1>>[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([C:7](=[O:8])[c:9]2[c:10]([F:11])[c:12]([F:13])[cH:14][cH:15][cH:16]2)[cH:17][cH:18]1\"}"
},
"children": [
{
"id": "cmisc0dbh02oaa8ddt7oynd41",
"routeId": "cmisc0dbf02o1a8ddy0s4390u",
"moleculeId": "emhmw88m0vu86na7ryafwqnq",
"parentId": "cmisc0dbg02o8a8dd4cxr8ups",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "emhmw88m0vu86na7ryafwqnq",
"inchikey": "JJGWLXYLNIOSOO-UHFFFAOYSA-N",
"smiles": "CON(C)C(=O)c1cccc(F)c1F"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisc0dbh02oba8ddmyyxsm9y",
"routeId": "cmisc0dbf02o1a8ddy0s4390u",
"moleculeId": "ys52oygs6x7f00xdmv3pyw8m",
"parentId": "cmisc0dbg02o8a8dd4cxr8ups",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "ys52oygs6x7f00xdmv3pyw8m",
"inchikey": "JKXAZEXIOPFJSC-UHFFFAOYSA-M",
"smiles": "COC1=CC=C=C[CH]1[Mg][Br]"
},
"reactionStep": null,
"children": []
}
]
},
{
"id": "cmisc0dbg02o9a8dd7jdb8kie",
"routeId": "cmisc0dbf02o1a8ddy0s4390u",
"moleculeId": "l80gvzmyjlvitqhtjl91wsm1",
"parentId": "cmisc0dbg02o7a8ddilmgamm8",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "l80gvzmyjlvitqhtjl91wsm1",
"inchikey": "OAKJQQAXSVQMHS-UHFFFAOYSA-N",
"smiles": "NN"
},
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
]
}
}