Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
N#Cc1c(-c2ccc(Oc3ccccc3)cc2)nn(C2CC3CC2CN3C(=O)OCc2ccccc2)c1N
InChiKey
DKTXBDIBFZFUQE-UHFFFAOYSA-N
Route Content Hash
fcc46b02ff7e1764ad2b488c3e7dfb4743ee327a805dfd4811b70772820dcd72
Route Signature
c4e6204781048cbbe88eeecbeda64781e668c554913e2c01af123f4ec486c1a4
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": "cmisc003e01mn19ddcetawjn4",
"signature": "c4e6204781048cbbe88eeecbeda64781e668c554913e2c01af123f4ec486c1a4",
"contentHash": "fcc46b02ff7e1764ad2b488c3e7dfb4743ee327a805dfd4811b70772820dcd72",
"length": 4,
"isConvergent": false
},
"target": {
"id": "cmisc0cyd00zra8ddrgejg2vt",
"benchmarkSetId": "cmisc0cnd0000a8dd4g4pdf0s",
"targetId": "n5-07610",
"moleculeId": "kfwgfh4zc3d8lejvrng0x4iz",
"routeLength": 4,
"isConvergent": false,
"metadata": "{}",
"molecule": {
"id": "kfwgfh4zc3d8lejvrng0x4iz",
"inchikey": "DKTXBDIBFZFUQE-UHFFFAOYSA-N",
"smiles": "N#Cc1c(-c2ccc(Oc3ccccc3)cc2)nn(C2CC3CC2CN3C(=O)OCc2ccccc2)c1N"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 2
},
"rootNode": {
"id": "cmisc003f01mo19ddv669hipg",
"routeId": "cmisc003e01mn19ddcetawjn4",
"moleculeId": "kfwgfh4zc3d8lejvrng0x4iz",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150291554A1;0300;1767551\",\"rsmi\":\"CO[C:25](=[C:3]([C:2]#[N:1])[C:4]#[N:5])[c:26]1[cH:27][cH:28][c:29]([O:30][c:31]2[cH:32][cH:33][cH:34][cH:35][cH:36]2)[cH:37][cH:38]1.[NH:6]([CH:7]1[CH2:8][CH:9]2[CH2:10][CH:11]1[CH2:12][N:13]2[C:14](=[O:15])[O:16][CH2:17][c:18]1[cH:19][cH:20][cH:21][cH:22][cH:23]1)[NH2:24]>CCN(CC)CC.CCO>[N:1]#[C:2][c:3]1[c:4]([NH2:5])[n:6]([CH:7]2[CH2:8][CH:9]3[CH2:10][CH:11]2[CH2:12][N:13]3[C:14](=[O:15])[O:16][CH2:17][c:18]2[cH:19][cH:20][cH:21][cH:22][cH:23]2)[n:24][c:25]1-[c:26]1[cH:27][cH:28][c:29]([O:30][c:31]2[cH:32][cH:33][cH:34][cH:35][cH:36]2)[cH:37][cH:38]1\"}",
"molecule": {
"id": "kfwgfh4zc3d8lejvrng0x4iz",
"inchikey": "DKTXBDIBFZFUQE-UHFFFAOYSA-N",
"smiles": "N#Cc1c(-c2ccc(Oc3ccccc3)cc2)nn(C2CC3CC2CN3C(=O)OCc2ccccc2)c1N"
},
"children": [
{
"id": "cmisc003f01mp19ddyxvvopvw",
"routeId": "cmisc003e01mn19ddcetawjn4",
"moleculeId": "juxbj4teeg2s3vxj1ax1oo23",
"parentId": "cmisc003f01mo19ddv669hipg",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "juxbj4teeg2s3vxj1ax1oo23",
"inchikey": "IRVRZQLHMPWLLY-UHFFFAOYSA-N",
"smiles": "COC(=C(C#N)C#N)c1ccc(Oc2ccccc2)cc1"
},
"children": []
},
{
"id": "cmisc003f01mq19ddk6kh92pw",
"routeId": "cmisc003e01mn19ddcetawjn4",
"moleculeId": "f118hpesmpdbfu811l6dnm64",
"parentId": "cmisc003f01mo19ddv669hipg",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150291554A1;0299;1767550\",\"rsmi\":\"CC(C)(C)OC(=O)[NH:1][NH:2][CH:3]1[CH2:4][CH:5]2[CH2:6][CH:7]1[CH2:8][N:9]2[C:10](=[O:11])[O:12][CH2:13][c:14]1[cH:15][cH:16][cH:17][cH:18][cH:19]1>C1COCCO1.CO.Cl>[NH2:1][NH:2][CH:3]1[CH2:4][CH:5]2[CH2:6][CH:7]1[CH2:8][N:9]2[C:10](=[O:11])[O:12][CH2:13][c:14]1[cH:15][cH:16][cH:17][cH:18][cH:19]1\"}",
"molecule": {
"id": "f118hpesmpdbfu811l6dnm64",
"inchikey": "GBADLLJRHYSGES-UHFFFAOYSA-N",
"smiles": "NNC1CC2CC1CN2C(=O)OCc1ccccc1"
},
"children": [
{
"id": "cmisc003f01mr19ddipiawe7t",
"routeId": "cmisc003e01mn19ddcetawjn4",
"moleculeId": "vdnc3ghf2n5fo6s0i1rclsk1",
"parentId": "cmisc003f01mq19ddk6kh92pw",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150291554A1;0298;1767549\",\"rsmi\":\"O=[C:10]1[CH2:11][CH:12]2[CH2:13][CH:14]1[CH2:15][N:16]2[C:17](=[O:18])[O:19][CH2:20][c:21]1[cH:22][cH:23][cH:24][cH:25][cH:26]1.[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][NH2:9]>C1CCOC1.Cc1ccc(S(=O)(=O)O)cc1.BC#N.[Na+]>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][NH:9][CH:10]1[CH2:11][CH:12]2[CH2:13][CH:14]1[CH2:15][N:16]2[C:17](=[O:18])[O:19][CH2:20][c:21]1[cH:22][cH:23][cH:24][cH:25][cH:26]1\"}",
"molecule": {
"id": "vdnc3ghf2n5fo6s0i1rclsk1",
"inchikey": "IUNJXAKCORHSIM-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)NNC1CC2CC1CN2C(=O)OCc1ccccc1"
},
"children": [
{
"id": "cmisc003f01ms19dd1qjqow4c",
"routeId": "cmisc003e01mn19ddcetawjn4",
"moleculeId": "hkj2khji9583d4ks63v0ow54",
"parentId": "cmisc003f01mr19ddipiawe7t",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "hkj2khji9583d4ks63v0ow54",
"inchikey": "DKACXUFSLUYRFU-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(O)=NN"
},
"children": []
},
{
"id": "cmisc003f01mt19ddykp8r57x",
"routeId": "cmisc003e01mn19ddcetawjn4",
"moleculeId": "ufe9dkdvt4tgc4jt2wq3tzc3",
"parentId": "cmisc003f01mr19ddipiawe7t",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20150291554A1;0297;1767548\",\"rsmi\":\"[OH:1][CH:2]1[CH2:3][CH:4]2[CH2:5][CH:6]1[CH2:7][N:8]2[C:9](=[O:10])[O:11][CH2:12][c:13]1[cH:14][cH:15][cH:16][cH:17][cH:18]1>CC(=O)OI1(OC(C)=O)(OC(C)=O)OC(=O)c2ccccc21.ClCCl.O=C(O)O.O=S(O)(O)=S.[Na+].[Na+].[Na+].[Na+]>[O:1]=[C:2]1[CH2:3][CH:4]2[CH2:5][CH:6]1[CH2:7][N:8]2[C:9](=[O:10])[O:11][CH2:12][c:13]1[cH:14][cH:15][cH:16][cH:17][cH:18]1\"}",
"molecule": {
"id": "ufe9dkdvt4tgc4jt2wq3tzc3",
"inchikey": "GKBNRJQNBQXKON-UHFFFAOYSA-N",
"smiles": "O=C1CC2CC1CN2C(=O)OCc1ccccc1"
},
"children": [
{
"id": "cmisc003g01mu19ddut3n1tla",
"routeId": "cmisc003e01mn19ddcetawjn4",
"moleculeId": "u3084dddj9r1k91ee7uvwu6z",
"parentId": "cmisc003f01mt19ddykp8r57x",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "u3084dddj9r1k91ee7uvwu6z",
"inchikey": "MBWICDZTOSCKLV-UHFFFAOYSA-N",
"smiles": "O=C(OCc1ccccc1)N1CC2CC1CC2O"
},
"children": []
}
]
}
]
}
]
}
]
}
}