Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)(C)OC(=O)N[C@@H]1c2cccnc2[C@H](N)CC[C@H]1c1cccc(F)c1F
InChiKey
KSODXXHVDMUJTG-XCRHUMRWSA-N
Route Signature
8161a44e1e649ddffe5c1f026104b086ceca6ab12c7a3d5b0f87867a6ed8da47
Synthesis route with 12 steps
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzsxe00ecxvddg81jne6g",
"signature": "8161a44e1e649ddffe5c1f026104b086ceca6ab12c7a3d5b0f87867a6ed8da47",
"length": 12,
"isConvergent": false
},
"target": {
"id": "cmisbzsxe00ebxvdd9l8jf24d",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-035/190",
"moleculeId": "cnkupb6msliwt0dn8ap7xj06",
"routeLength": 12,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "cnkupb6msliwt0dn8ap7xj06",
"inchikey": "KSODXXHVDMUJTG-XCRHUMRWSA-N",
"smiles": "CC(C)(C)OC(=O)N[C@@H]1c2cccnc2[C@H](N)CC[C@H]1c1cccc(F)c1F"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzsxg00edxvddysneul7w",
"routeId": "cmisbzsxe00ecxvddg81jne6g",
"moleculeId": "cnkupb6msliwt0dn8ap7xj06",
"parentId": null,
"reactionStepId": "c07he55yn7d52ked3ag7n1l5",
"isLeaf": false,
"molecule": {
"id": "cnkupb6msliwt0dn8ap7xj06",
"inchikey": "KSODXXHVDMUJTG-XCRHUMRWSA-N",
"smiles": "CC(C)(C)OC(=O)N[C@@H]1c2cccnc2[C@H](N)CC[C@H]1c1cccc(F)c1F"
},
"reactionStep": {
"id": "c07he55yn7d52ked3ag7n1l5",
"reactionHash": "4b803f4e8be8d2dabedc5f2d6bb46bb33a154b81f30a3233b487187bc9d0f4b0",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzsxg00eexvddbylffzvv",
"routeId": "cmisbzsxe00ecxvddg81jne6g",
"moleculeId": "xk4fv8gzgd95v9v7u4iitmo2",
"parentId": "cmisbzsxg00edxvddysneul7w",
"reactionStepId": "phrn9kbysu0v7dubjjca8u4n",
"isLeaf": false,
"molecule": {
"id": "xk4fv8gzgd95v9v7u4iitmo2",
"inchikey": "AFUXWWCMPUOCTH-YJGRUCBDSA-N",
"smiles": "CC(C)(C)OC(=O)N[C@@H]1c2cccnc2[C@H](N2C(=O)c3ccccc3C2=O)CC[C@H]1c1cccc(F)c1F"
},
"reactionStep": {
"id": "phrn9kbysu0v7dubjjca8u4n",
"reactionHash": "2c5947f7b4bbdc17ce5d2fdb6a87e4c513cb20491722d9ab7efd454b6eafbef9",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzsxg00efxvddf0ozy6fc",
"routeId": "cmisbzsxe00ecxvddg81jne6g",
"moleculeId": "pg8ho2hf7fg9no3cmjpoum0m",
"parentId": "cmisbzsxg00eexvddbylffzvv",
"reactionStepId": "s5ogity171mcdjyrbffy99st",
"isLeaf": false,
"molecule": {
"id": "pg8ho2hf7fg9no3cmjpoum0m",
"inchikey": "YNIAAQHUSABKJA-OWQGQXMQSA-N",
"smiles": "CC(C)(C)OC(=O)N[C@@H]1c2cccnc2[C@@H](O)CC[C@H]1c1cccc(F)c1F"
},
"reactionStep": {
"id": "s5ogity171mcdjyrbffy99st",
"reactionHash": "4c9e1d7a99201008827602f8664078e6f734c2b6cb732af4479e8a15e34bca8c",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzsxg00ehxvdd82os7esj",
"routeId": "cmisbzsxe00ecxvddg81jne6g",
"moleculeId": "xwb7qzg1e2lvkpkfgepumoev",
"parentId": "cmisbzsxg00efxvddf0ozy6fc",
"reactionStepId": "y1qjq70pcjducy68v9wgwpj7",
"isLeaf": false,
"molecule": {
"id": "xwb7qzg1e2lvkpkfgepumoev",
"inchikey": "YNIAAQHUSABKJA-XCRHUMRWSA-N",
"smiles": "CC(C)(C)OC(=O)N[C@@H]1c2cccnc2[C@H](O)CC[C@H]1c1cccc(F)c1F"
},
"reactionStep": {
"id": "y1qjq70pcjducy68v9wgwpj7",
"reactionHash": "c8f3c3ce14e1396e874627d4546d7c57d66dcae2198093ddcf91ec6fceead79c",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzsxg00eixvdd1p3axbg4",
"routeId": "cmisbzsxe00ecxvddg81jne6g",
"moleculeId": "yfgkvs5ays5503gez92zudjs",
"parentId": "cmisbzsxg00ehxvdd82os7esj",
"reactionStepId": "ofk0pes7sh3bgt5yis8db6dg",
"isLeaf": false,
"molecule": {
"id": "yfgkvs5ays5503gez92zudjs",
"inchikey": "XYURTOBVZGTANR-RWUBSVTLSA-N",
"smiles": "CC(C)[Si](O[C@@H]1CC[C@@H](c2cccc(F)c2F)[C@H](NC(=O)OC(C)(C)C)c2cccnc21)(C(C)C)C(C)C"
},
"reactionStep": {
"id": "ofk0pes7sh3bgt5yis8db6dg",
"reactionHash": "dc76812031734b0f7fe69a9c5f298481debc3df4346b3d11ad11984a9f5be9ff",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzsxg00ejxvddce4vfzpx",
"routeId": "cmisbzsxe00ecxvddg81jne6g",
"moleculeId": "fqrb2g3v55yvlrjtvwohryhl",
"parentId": "cmisbzsxg00eixvdd1p3axbg4",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "fqrb2g3v55yvlrjtvwohryhl",
"inchikey": "DYHSDKLCOJIUFX-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)OC(=O)OC(C)(C)C"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzsxg00ekxvddp56rs849",
"routeId": "cmisbzsxe00ecxvddg81jne6g",
"moleculeId": "tt2t8gzspdkipcdr03ct7g1u",
"parentId": "cmisbzsxg00eixvdd1p3axbg4",
"reactionStepId": "zqucymgzsvroime2641sb1ok",
"isLeaf": false,
"molecule": {
"id": "tt2t8gzspdkipcdr03ct7g1u",
"inchikey": "SNGLNEOTYPIRQO-KWOQKUFVSA-N",
"smiles": "CC(C)[Si](O[C@@H]1CC[C@@H](c2cccc(F)c2F)[C@H](N)c2cccnc21)(C(C)C)C(C)C"
},
"reactionStep": {
"id": "zqucymgzsvroime2641sb1ok",
"reactionHash": "f31a04cdc85914a1f3e51c9d714d967310b0c77db85f4021c50a1086e4964e7f",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzsxh00elxvddmv9rev59",
"routeId": "cmisbzsxe00ecxvddg81jne6g",
"moleculeId": "okz9sziuyem6qn55ivlx059n",
"parentId": "cmisbzsxg00ekxvddp56rs849",
"reactionStepId": "w81bvflc42qus79z3j7awxqk",
"isLeaf": false,
"molecule": {
"id": "okz9sziuyem6qn55ivlx059n",
"inchikey": "BZSPSYVCLODKAE-KWOQKUFVSA-N",
"smiles": "CC(C)[Si](O[C@@H]1CC[C@@H](c2cccc(F)c2F)[C@H](N=[N+]=[N-])c2cccnc21)(C(C)C)C(C)C"
},
"reactionStep": {
"id": "w81bvflc42qus79z3j7awxqk",
"reactionHash": "d9337421e19db093163fb64787784a6d2486d83240662334177969757f363e8c",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzsxh00emxvddy9ja9i8o",
"routeId": "cmisbzsxe00ecxvddg81jne6g",
"moleculeId": "kjvn0pial22h5wk9j3re8yew",
"parentId": "cmisbzsxh00elxvddmv9rev59",
"reactionStepId": "cx09nf7999ytmmxyx3hglldc",
"isLeaf": false,
"molecule": {
"id": "kjvn0pial22h5wk9j3re8yew",
"inchikey": "NKQVGYIGDJHNMW-CDNPAEQRSA-N",
"smiles": "CC(C)[Si](O[C@@H]1CC[C@@H](c2cccc(F)c2F)[C@@H](Cl)c2cccnc21)(C(C)C)C(C)C"
},
"reactionStep": {
"id": "cx09nf7999ytmmxyx3hglldc",
"reactionHash": "c3fc8d243d4f184932404ba9edb8f775dfa0efb3cbc9920bb314d72324b91aaa",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzsxh00eoxvdd3wjnw0e1",
"routeId": "cmisbzsxe00ecxvddg81jne6g",
"moleculeId": "kkrpgpgqo3bnixz0abvmifuw",
"parentId": "cmisbzsxh00emxvddy9ja9i8o",
"reactionStepId": "sowdhvnlh2ntrdmadmkt9od5",
"isLeaf": false,
"molecule": {
"id": "kkrpgpgqo3bnixz0abvmifuw",
"inchikey": "HFAMMJDRXIUNAY-SWHJIRTISA-N",
"smiles": "CC(C)[Si](O[C@@H]1CC[C@@H](c2cccc(F)c2F)[C@H](O)c2cccnc21)(C(C)C)C(C)C"
},
"reactionStep": {
"id": "sowdhvnlh2ntrdmadmkt9od5",
"reactionHash": "e9f3a23a224c29351f26b8eef374383e5180979b97e60ca65cd40ca948fe88d5",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzsxh00eqxvdd4br9xuxp",
"routeId": "cmisbzsxe00ecxvddg81jne6g",
"moleculeId": "bcud8ubyvvaq8nyjv2va6rly",
"parentId": "cmisbzsxh00eoxvdd3wjnw0e1",
"reactionStepId": "jl8vgoy4ntn6019cgcnm2vit",
"isLeaf": false,
"molecule": {
"id": "bcud8ubyvvaq8nyjv2va6rly",
"inchikey": "AIVVBBARCYSYDU-SIKLNZKXSA-N",
"smiles": "CC(C)[Si](O[C@@H]1CC[C@@H](c2cccc(F)c2F)C(=O)c2cccnc21)(C(C)C)C(C)C"
},
"reactionStep": {
"id": "jl8vgoy4ntn6019cgcnm2vit",
"reactionHash": "14a5965af773ae8fe03fef55f24e6afed3a94f097b2b3de0c0ab8ab7ab60fb45",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzsxi00erxvdd87dk7277",
"routeId": "cmisbzsxe00ecxvddg81jne6g",
"moleculeId": "kcztlejmkf8wyx69o4waqcrx",
"parentId": "cmisbzsxh00eqxvdd4br9xuxp",
"reactionStepId": "c3umqn5mvdmsvssuhzary9j7",
"isLeaf": false,
"molecule": {
"id": "kcztlejmkf8wyx69o4waqcrx",
"inchikey": "LZTSMPYESKABAS-GOSISDBHSA-N",
"smiles": "CC(C)[Si](O[C@@H]1CCCC(=O)c2cccnc21)(C(C)C)C(C)C"
},
"reactionStep": {
"id": "c3umqn5mvdmsvssuhzary9j7",
"reactionHash": "a88249392c40a62ac1c367cc665efe5bcb9cebb3a4f502ad41bc0914cff8cf16",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzsxi00etxvddudmsjky4",
"routeId": "cmisbzsxe00ecxvddg81jne6g",
"moleculeId": "cn99v6xwrnhiu6jznh9bfk1o",
"parentId": "cmisbzsxi00erxvdd87dk7277",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "cn99v6xwrnhiu6jznh9bfk1o",
"inchikey": "LHJCZOXMCGQVDQ-UHFFFAOYSA-N",
"smiles": "CC(C)[Si](OS(=O)(=O)C(F)(F)F)(C(C)C)C(C)C"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzsxi00euxvdd36n4n9vg",
"routeId": "cmisbzsxe00ecxvddg81jne6g",
"moleculeId": "hcztita1pwj4eu9h3e0so511",
"parentId": "cmisbzsxi00erxvdd87dk7277",
"reactionStepId": "mkaijff6myjg7nlnq55g0bex",
"isLeaf": false,
"molecule": {
"id": "hcztita1pwj4eu9h3e0so511",
"inchikey": "ZZNXHQSAOHUNDA-SECBINFHSA-N",
"smiles": "O=C1CCC[C@@H](O)c2ncccc21"
},
"reactionStep": {
"id": "mkaijff6myjg7nlnq55g0bex",
"reactionHash": "02255926ad4197d4cad36ec6945876a9d9581ee4c9593e17cdec855118541971",
"template": null,
"metadata": "{}"
},
"children": [
{
"id": "cmisbzsxi00evxvdd71vyiugr",
"routeId": "cmisbzsxe00ecxvddg81jne6g",
"moleculeId": "jbjnqrxgce1loj1r45qc2hmq",
"parentId": "cmisbzsxi00euxvdd36n4n9vg",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "jbjnqrxgce1loj1r45qc2hmq",
"inchikey": "VVWRJUBEIPHGQF-UHFFFAOYSA-N",
"smiles": "CC(C)OC(=O)N=NC(=O)OC(C)C"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzsxi00ewxvdd58k9v2bw",
"routeId": "cmisbzsxe00ecxvddg81jne6g",
"moleculeId": "xly977flafh2lba7k8zp36h0",
"parentId": "cmisbzsxi00euxvdd36n4n9vg",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "xly977flafh2lba7k8zp36h0",
"inchikey": "OTLNPYWUJOZPPA-UHFFFAOYSA-N",
"smiles": "O=C(O)c1ccc([N+](=O)[O-])cc1"
},
"reactionStep": null,
"children": []
},
{
"id": "cmisbzsxi00exxvdddxla7b4w",
"routeId": "cmisbzsxe00ecxvddg81jne6g",
"moleculeId": "ui45vh1r2jj1673trd6590j0",
"parentId": "cmisbzsxi00euxvdd36n4n9vg",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "ui45vh1r2jj1673trd6590j0",
"inchikey": "RIOQSEWOXXDEQQ-UHFFFAOYSA-N",
"smiles": "c1ccc(P(c2ccccc2)c2ccccc2)cc1"
},
"reactionStep": null,
"children": []
}
]
}
]
},
{
"id": "cmisbzsxi00esxvdd4j6evbxj",
"routeId": "cmisbzsxe00ecxvddg81jne6g",
"moleculeId": "swm7r0a7t0teauutfsx9h28n",
"parentId": "cmisbzsxh00eqxvdd4br9xuxp",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "swm7r0a7t0teauutfsx9h28n",
"inchikey": "RKWWASUTWAFKHA-UHFFFAOYSA-N",
"smiles": "Fc1cccc(Br)c1F"
},
"reactionStep": null,
"children": []
}
]
}
]
},
{
"id": "cmisbzsxh00epxvddcgoy5mgn",
"routeId": "cmisbzsxe00ecxvddg81jne6g",
"moleculeId": "vox5yuq59rybvkh246qo7jdj",
"parentId": "cmisbzsxh00emxvddy9ja9i8o",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "vox5yuq59rybvkh246qo7jdj",
"inchikey": "JRNVZBWKYDBUCA-UHFFFAOYSA-N",
"smiles": "O=C1CCC(=O)N1Cl"
},
"reactionStep": null,
"children": []
}
]
},
{
"id": "cmisbzsxh00enxvddfo264dao",
"routeId": "cmisbzsxe00ecxvddg81jne6g",
"moleculeId": "jzkrejctql8ug4a37xh36bie",
"parentId": "cmisbzsxh00elxvddmv9rev59",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "jzkrejctql8ug4a37xh36bie",
"inchikey": "IVRMZWNICZWHMI-UHFFFAOYSA-N",
"smiles": "[N]N=[N-]"
},
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
]
}
]
},
{
"id": "cmisbzsxg00egxvddff98vnnn",
"routeId": "cmisbzsxe00ecxvddg81jne6g",
"moleculeId": "ot0t5qfibenpb11gezh6uma6",
"parentId": "cmisbzsxg00eexvddbylffzvv",
"reactionStepId": null,
"isLeaf": true,
"molecule": {
"id": "ot0t5qfibenpb11gezh6uma6",
"inchikey": "XKJCHHZQLQNZHY-UHFFFAOYSA-N",
"smiles": "O=C1N=C(O)c2ccccc21"
},
"reactionStep": null,
"children": []
}
]
}
]
}
}