Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1nc(-c2ccc(OCCCC3CCN(c4nc(C(C)C)no4)CC3)cc2)no1
InChiKey
PAEFVQKIBAJRIH-UHFFFAOYSA-N
Route Content Hash
505e8336a261a628b69218ef16aee0e46be3a9bde9fe10839570bfb4a3aa6f93
Route Signature
d3ce9fe16e970056bd57b57dffa14f521a8f4ecb596533e15a7d69afbc56a093
Synthesis route with 4 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisc007p023u19dduet6cb1c",
"signature": "d3ce9fe16e970056bd57b57dffa14f521a8f4ecb596533e15a7d69afbc56a093",
"contentHash": "505e8336a261a628b69218ef16aee0e46be3a9bde9fe10839570bfb4a3aa6f93",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisc0d0z01ala8dd3a5q655u",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-01909",
"moleculeId": "j147ugvob8pfx1dq09fdnzkl",
"routeLength": 4,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "j147ugvob8pfx1dq09fdnzkl",
"inchikey": "PAEFVQKIBAJRIH-UHFFFAOYSA-N",
"smiles": "Cc1nc(-c2ccc(OCCCC3CCN(c4nc(C(C)C)no4)CC3)cc2)no1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisc007q023v19ddhdvqb9ml",
"routeId": "cmisc007p023u19dduet6cb1c",
"moleculeId": "j147ugvob8pfx1dq09fdnzkl",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110212939A1;0266;1098191\",\"rsmi\":\"CS(=O)(=O)O[CH2:10][CH2:11][CH2:12][CH:13]1[CH2:14][CH2:15][N:16]([c:17]2[n:18][c:19]([CH:20]([CH3:21])[CH3:22])[n:23][o:24]2)[CH2:25][CH2:26]1.[CH3:1][c:2]1[n:3][c:4](-[c:5]2[cH:6][cH:7][c:8]([OH:9])[cH:27][cH:28]2)[n:29][o:30]1>CS(C)=O.ClCCl.O=C(O)O.[K+].[K+]>[CH3:1][c:2]1[n:3][c:4](-[c:5]2[cH:6][cH:7][c:8]([O:9][CH2:10][CH2:11][CH2:12][CH:13]3[CH2:14][CH2:15][N:16]([c:17]4[n:18][c:19]([CH:20]([CH3:21])[CH3:22])[n:23][o:24]4)[CH2:25][CH2:26]3)[cH:27][cH:28]2)[n:29][o:30]1\"}",
"molecule": {
"id": "j147ugvob8pfx1dq09fdnzkl",
"inchikey": "PAEFVQKIBAJRIH-UHFFFAOYSA-N",
"smiles": "Cc1nc(-c2ccc(OCCCC3CCN(c4nc(C(C)C)no4)CC3)cc2)no1"
},
"children": [
{
"id": "cmisc007q023w19dd5i88bza1",
"routeId": "cmisc007p023u19dduet6cb1c",
"moleculeId": "pe2bljzhbsoh8es2xbv81edc",
"parentId": "cmisc007q023v19ddhdvqb9ml",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110212939A1;0168;1098150\",\"rsmi\":\"Cl[S:16]([CH3:17])(=[O:18])=[O:19].[CH3:1][CH:2]([CH3:3])[c:4]1[n:5][o:6][c:7]([N:8]2[CH2:9][CH2:10][CH:11]([CH2:12][CH2:13][CH2:14][OH:15])[CH2:20][CH2:21]2)[n:22]1>CCN(CC)CC.ClCCl>[CH3:1][CH:2]([CH3:3])[c:4]1[n:5][o:6][c:7]([N:8]2[CH2:9][CH2:10][CH:11]([CH2:12][CH2:13][CH2:14][O:15][S:16]([CH3:17])(=[O:18])=[O:19])[CH2:20][CH2:21]2)[n:22]1\"}",
"molecule": {
"id": "pe2bljzhbsoh8es2xbv81edc",
"inchikey": "NFFKLWVQLYXZEL-UHFFFAOYSA-N",
"smiles": "CC(C)c1noc(N2CCC(CCCOS(C)(=O)=O)CC2)n1"
},
"children": [
{
"id": "cmisc007r023y19ddj70ali8f",
"routeId": "cmisc007p023u19dduet6cb1c",
"moleculeId": "cp7at0okr2w65x6jozt5jyxb",
"parentId": "cmisc007q023w19dd5i88bza1",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110212939A1;0166;1098149\",\"rsmi\":\"N#[C:7][N:8]1[CH2:9][CH2:10][CH:11]([CH2:12][CH2:13][CH2:14][OH:15])[CH2:16][CH2:17]1.[CH3:1][CH:2]([CH3:3])[C:4]([NH:5][OH:6])=[NH:18]>C1CCOC1.CCOC(C)=O.Cl.Cl.[Zn+2]>[CH3:1][CH:2]([CH3:3])[c:4]1[n:5][o:6][c:7]([N:8]2[CH2:9][CH2:10][CH:11]([CH2:12][CH2:13][CH2:14][OH:15])[CH2:16][CH2:17]2)[n:18]1\"}",
"molecule": {
"id": "cp7at0okr2w65x6jozt5jyxb",
"inchikey": "LGMIMRBZBZTNJS-UHFFFAOYSA-N",
"smiles": "CC(C)c1noc(N2CCC(CCCO)CC2)n1"
},
"children": [
{
"id": "cmisc007r024019dd3sr7499r",
"routeId": "cmisc007p023u19dduet6cb1c",
"moleculeId": "vr6076gihm6hra9qo4r9cl8d",
"parentId": "cmisc007r023y19ddj70ali8f",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "vr6076gihm6hra9qo4r9cl8d",
"inchikey": "JHRDEHLFNLLCQS-UHFFFAOYSA-N",
"smiles": "CC(C)C(N)=NO"
},
"children": []
},
{
"id": "cmisc007r024119dd340mj1i4",
"routeId": "cmisc007p023u19dduet6cb1c",
"moleculeId": "l23pn9xi6kjllnmto23nw15k",
"parentId": "cmisc007r023y19ddj70ali8f",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20110212939A1;0164;1098148\",\"rsmi\":\"Br[C:2]#[N:1].[NH:3]1[CH2:4][CH2:5][CH:6]([CH2:7][CH2:8][CH2:9][OH:10])[CH2:11][CH2:12]1>ClCCl.O.O=C(O)O.[Na+]>[N:1]#[C:2][N:3]1[CH2:4][CH2:5][CH:6]([CH2:7][CH2:8][CH2:9][OH:10])[CH2:11][CH2:12]1\"}",
"molecule": {
"id": "l23pn9xi6kjllnmto23nw15k",
"inchikey": "COTUKDXBXNOPQC-UHFFFAOYSA-N",
"smiles": "N#CN1CCC(CCCO)CC1"
},
"children": [
{
"id": "cmisc007r024219ddvh97zd5p",
"routeId": "cmisc007p023u19dduet6cb1c",
"moleculeId": "rb2kjm0kt6u31ay0wb8k3psk",
"parentId": "cmisc007r024119dd340mj1i4",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "rb2kjm0kt6u31ay0wb8k3psk",
"inchikey": "ATDGTVJJHBUTRL-UHFFFAOYSA-N",
"smiles": "N#CBr"
},
"children": []
},
{
"id": "cmisc007r024319ddo0lukpg0",
"routeId": "cmisc007p023u19dduet6cb1c",
"moleculeId": "jswup67mo5a7sv0kutt5lgni",
"parentId": "cmisc007r024119dd340mj1i4",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "jswup67mo5a7sv0kutt5lgni",
"inchikey": "DBIMLJDSPUCGGY-UHFFFAOYSA-N",
"smiles": "OCCCC1CCNCC1"
},
"children": []
}
]
}
]
},
{
"id": "cmisc007r023z19ddauektx3x",
"routeId": "cmisc007p023u19dduet6cb1c",
"moleculeId": "c4pcpmqw6bjh3g6q0hshj5f3",
"parentId": "cmisc007q023w19dd5i88bza1",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "c4pcpmqw6bjh3g6q0hshj5f3",
"inchikey": "QARBMVPHQWIHKH-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)Cl"
},
"children": []
}
]
},
{
"id": "cmisc007q023x19dddzwoctj7",
"routeId": "cmisc007p023u19dduet6cb1c",
"moleculeId": "ejaslmnjoypfqjq44jedorbi",
"parentId": "cmisc007q023v19ddhdvqb9ml",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ejaslmnjoypfqjq44jedorbi",
"inchikey": "CUCWKDHLIRIVLB-UHFFFAOYSA-N",
"smiles": "Cc1nc(-c2ccc(O)cc2)no1"
},
"children": []
}
]
}
}