Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1cc(N2CCc3ncccc3C2)nc(N2CCCC2)c1NC(=O)Cc1cc(F)cc(F)c1
InChiKey
DGSWZMAIHOYLSZ-UHFFFAOYSA-N
Route Content Hash
f07536f9a430c6028cbfd129f3baf3bed7870b66fac931f5ff3ade169827feea
Route Signature
57d50decd147468b837264f8868b900bed40e781aa4f97520ad3808615a38f3c
Synthesis route with 5 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisc0fzf01ksboddoqhg5dvg",
"signature": "65e810487fb742164fe74098b1a9325d184c54b42f8d6e155a5428d471d638ba",
"contentHash": "31faa4edcf9f90d311dfdefbd908a7375806d5c5a6a82bd39de60cdf73dd0b87",
"length": 5,
"isConvergent": false
},
"target": {
"id": "cmisc0fzf01kpbodd8skj3ouo",
"benchmarkSetId": "cmisc0flu0000boddjstwifeo",
"targetId": "n5-00823",
"moleculeId": "zkva4v3vkt0o2q1z8k1zqlb8",
"routeLength": 5,
"isConvergent": true,
"metadata": "{}",
"molecule": {
"id": "zkva4v3vkt0o2q1z8k1zqlb8",
"inchikey": "DGSWZMAIHOYLSZ-UHFFFAOYSA-N",
"smiles": "Cc1cc(N2CCc3ncccc3C2)nc(N2CCCC2)c1NC(=O)Cc1cc(F)cc(F)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 4
},
"rootNode": {
"id": "cmisc0fzg01ktboddtxfq50wh",
"routeId": "cmisc0fzf01ksboddoqhg5dvg",
"moleculeId": "zkva4v3vkt0o2q1z8k1zqlb8",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120115900A1;0199;1212064\",\"rsmi\":\"Cl[C:5](=[O:6])[CH2:7][c:8]1[cH:9][c:10]([F:11])[cH:12][c:13]([F:14])[cH:15]1.O=[N+:4]([O-])[c:3]1[c:2]([CH3:1])[cH:34][c:23]([N:24]2[CH2:25][CH2:26][c:27]3[c:28]([cH:29][cH:30][cH:31][n:32]3)[CH2:33]2)[n:22][c:16]1[N:17]1[CH2:18][CH2:19][CH2:20][CH2:21]1>C1CCOC1.NN.O.[Ni]>[CH3:1][c:2]1[c:3]([NH:4][C:5](=[O:6])[CH2:7][c:8]2[cH:9][c:10]([F:11])[cH:12][c:13]([F:14])[cH:15]2)[c:16]([N:17]2[CH2:18][CH2:19][CH2:20][CH2:21]2)[n:22][c:23]([N:24]2[CH2:25][CH2:26][c:27]3[c:28]([cH:29][cH:30][cH:31][n:32]3)[CH2:33]2)[cH:34]1\"}",
"molecule": {
"id": "zkva4v3vkt0o2q1z8k1zqlb8",
"inchikey": "DGSWZMAIHOYLSZ-UHFFFAOYSA-N",
"smiles": "Cc1cc(N2CCc3ncccc3C2)nc(N2CCCC2)c1NC(=O)Cc1cc(F)cc(F)c1"
},
"children": [
{
"id": "cmisc0fzg01kuboddftodip84",
"routeId": "cmisc0fzf01ksboddoqhg5dvg",
"moleculeId": "p7fow32lewhn3ywfm9s7f1iw",
"parentId": "cmisc0fzg01ktboddtxfq50wh",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120115900A1;0191;1212060\",\"rsmi\":\"Cl[c:4]1[cH:3][c:2]([CH3:1])[c:22]([N+:23](=[O:24])[O-:25])[c:16]([N:17]2[CH2:18][CH2:19][CH2:20][CH2:21]2)[n:15]1.[NH:5]1[CH2:6][CH2:7][c:8]2[c:9]([cH:10][cH:11][cH:12][n:13]2)[CH2:14]1>CS(C)=O.O>[CH3:1][c:2]1[cH:3][c:4]([N:5]2[CH2:6][CH2:7][c:8]3[c:9]([cH:10][cH:11][cH:12][n:13]3)[CH2:14]2)[n:15][c:16]([N:17]2[CH2:18][CH2:19][CH2:20][CH2:21]2)[c:22]1[N+:23](=[O:24])[O-:25]\"}",
"molecule": {
"id": "p7fow32lewhn3ywfm9s7f1iw",
"inchikey": "BXGRRPFIJUHRSM-UHFFFAOYSA-N",
"smiles": "Cc1cc(N2CCc3ncccc3C2)nc(N2CCCC2)c1[N+](=O)[O-]"
},
"children": [
{
"id": "cmisc0fzg01kwbodd6zkem94f",
"routeId": "cmisc0fzf01ksboddoqhg5dvg",
"moleculeId": "egs8oec798n6pb8h6ukbzwkn",
"parentId": "cmisc0fzg01kuboddftodip84",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120115900A1;0185;1212057\",\"rsmi\":\"Cl[c:7]1[c:3]([N+:4](=[O:5])[O-:6])[c:2]([CH3:1])[cH:16][c:14]([Cl:15])[n:13]1.[NH:8]1[CH2:9][CH2:10][CH2:11][CH2:12]1>CC#N.O>[CH3:1][c:2]1[c:3]([N+:4](=[O:5])[O-:6])[c:7]([N:8]2[CH2:9][CH2:10][CH2:11][CH2:12]2)[n:13][c:14]([Cl:15])[cH:16]1\"}",
"molecule": {
"id": "egs8oec798n6pb8h6ukbzwkn",
"inchikey": "MROHSPXAAHOXFO-UHFFFAOYSA-N",
"smiles": "Cc1cc(Cl)nc(N2CCCC2)c1[N+](=O)[O-]"
},
"children": [
{
"id": "cmisc0fzg01kyboddcdgdg1qd",
"routeId": "cmisc0fzf01ksboddoqhg5dvg",
"moleculeId": "ax82wb56sk449x2y8z5kwwgp",
"parentId": "cmisc0fzg01kwbodd6zkem94f",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "ax82wb56sk449x2y8z5kwwgp",
"inchikey": "RWRDLPDLKQPQOW-UHFFFAOYSA-N",
"smiles": "C1CCNC1"
},
"children": []
},
{
"id": "cmisc0fzh01kzboddwx6j2syw",
"routeId": "cmisc0fzf01ksboddoqhg5dvg",
"moleculeId": "mnozsxs092tsgiqsn4av5hdz",
"parentId": "cmisc0fzg01kwbodd6zkem94f",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120115900A1;0183;1212056\",\"rsmi\":\"O=P(Cl)(Cl)[Cl:8].[O-][n+:9]1[cH:7][c:3]([N+:4](=[O:5])[O-:6])[c:2]([CH3:1])[cH:12][c:10]1[Cl:11]>>[CH3:1][c:2]1[c:3]([N+:4](=[O:5])[O-:6])[c:7]([Cl:8])[n:9][c:10]([Cl:11])[cH:12]1\"}",
"molecule": {
"id": "mnozsxs092tsgiqsn4av5hdz",
"inchikey": "CMJNIYUZFQWYCK-UHFFFAOYSA-N",
"smiles": "Cc1cc(Cl)nc(Cl)c1[N+](=O)[O-]"
},
"children": [
{
"id": "cmisc0fzh01l0boddqldrf1tg",
"routeId": "cmisc0fzf01ksboddoqhg5dvg",
"moleculeId": "f9ccvbnjlaeuqxijv2kgyu7r",
"parentId": "cmisc0fzh01kzboddwx6j2syw",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{\"ID\":\"US20120115900A1;0181;1212055\",\"rsmi\":\"O[OH:7].[CH3:1][c:2]1[cH:3][c:4]([Cl:5])[n:6][cH:8][c:9]1[N+:10](=[O:11])[O-:12]>ClCCl.NC(N)=O.O.O=C(OC(=O)C(F)(F)F)C(F)(F)F>[CH3:1][c:2]1[cH:3][c:4]([Cl:5])[n+:6]([O-:7])[cH:8][c:9]1[N+:10](=[O:11])[O-:12]\"}",
"molecule": {
"id": "f9ccvbnjlaeuqxijv2kgyu7r",
"inchikey": "UPOSBORDHOMNNA-UHFFFAOYSA-N",
"smiles": "Cc1cc(Cl)[n+]([O-])cc1[N+](=O)[O-]"
},
"children": [
{
"id": "cmisc0fzh01l2bodd80p9vsj4",
"routeId": "cmisc0fzf01ksboddoqhg5dvg",
"moleculeId": "zthz13x0a0fd0ybyp2mmj1o2",
"parentId": "cmisc0fzh01l0boddqldrf1tg",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "zthz13x0a0fd0ybyp2mmj1o2",
"inchikey": "HWZUMEVIIGNXGM-UHFFFAOYSA-N",
"smiles": "Cc1cc(Cl)ncc1[N+](=O)[O-]"
},
"children": []
},
{
"id": "cmisc0fzh01l3boddde9cbsv1",
"routeId": "cmisc0fzf01ksboddoqhg5dvg",
"moleculeId": "egrkkqcilpqq2c2pmm1aqlx7",
"parentId": "cmisc0fzh01l0boddqldrf1tg",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "egrkkqcilpqq2c2pmm1aqlx7",
"inchikey": "MHAJPDPJQMAIIY-UHFFFAOYSA-N",
"smiles": "OO"
},
"children": []
}
]
},
{
"id": "cmisc0fzh01l1boddn6kunahr",
"routeId": "cmisc0fzf01ksboddoqhg5dvg",
"moleculeId": "q8nnro3bc3o13al7hln0cdqd",
"parentId": "cmisc0fzh01kzboddwx6j2syw",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "q8nnro3bc3o13al7hln0cdqd",
"inchikey": "XHXFXVLFKHQFAL-UHFFFAOYSA-N",
"smiles": "O=P(Cl)(Cl)Cl"
},
"children": []
}
]
}
]
},
{
"id": "cmisc0fzg01kxboddstub35db",
"routeId": "cmisc0fzf01ksboddoqhg5dvg",
"moleculeId": "thep5x0fz8fesargha9r1wfn",
"parentId": "cmisc0fzg01kuboddftodip84",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "thep5x0fz8fesargha9r1wfn",
"inchikey": "FPEAARFNXIWCTP-UHFFFAOYSA-N",
"smiles": "c1cnc2c(c1)CNCC2"
},
"children": []
}
]
},
{
"id": "cmisc0fzg01kvbodd0dfsbg06",
"routeId": "cmisc0fzf01ksboddoqhg5dvg",
"moleculeId": "l5p4509m4y8uneqly21mzdxa",
"parentId": "cmisc0fzg01ktboddtxfq50wh",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "l5p4509m4y8uneqly21mzdxa",
"inchikey": "WMVPARKLYWQLNN-UHFFFAOYSA-N",
"smiles": "O=C(Cl)Cc1cc(F)cc(F)c1"
},
"children": []
}
]
}
}