Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1cc(C#N)cnc1C(=O)Nc1ccc(F)c([C@@]2(C)N=C(N)[C@@](C)(F)CC2(F)F)c1
InChiKey
YQEYIBBJTJIMBM-VQTJNVASSA-N
Route Signature
28db91afcc48365b2dd4971500d1d62170a55dbbc82ef257b2a71e1d9364175c
Synthesis route with 7 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_a65596aee62ac9b91376ce8b",
"signature": "28db91afcc48365b2dd4971500d1d62170a55dbbc82ef257b2a71e1d9364175c",
"contentHash": "a0ca6f53247b48ec5788d2fe109f6353b3adae3433a9327a95f3f7933ac6ec91",
"length": 7,
"isConvergent": false
},
"target": {
"id": "sa_e14044c573340e4b9b4c8837",
"benchmarkSetId": "019173c85ab67300a20aafbd44174d6551ca67a41e948a511372ae5dca775a80",
"targetId": "USPTO-055/190",
"moleculeId": "sa_19136f60a958ef277687b380",
"smiles": "Cc1cc(C#N)cnc1C(=O)Nc1ccc(F)c([C@@]2(C)N=C(N)[C@@](C)(F)CC2(F)F)c1",
"routeLength": 7,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "sa_19136f60a958ef277687b380",
"inchikey": "YQEYIBBJTJIMBM-VQTJNVASSA-N",
"smiles": "Cc1cc(C#N)cnc1C(=O)Nc1ccc(F)c([C@@]2(C)N=C(N)[C@@](C)(F)CC2(F)F)c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "18746",
"routeId": "sa_a65596aee62ac9b91376ce8b",
"moleculeId": "sa_19136f60a958ef277687b380",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_19136f60a958ef277687b380",
"inchikey": "YQEYIBBJTJIMBM-VQTJNVASSA-N",
"smiles": "Cc1cc(C#N)cnc1C(=O)Nc1ccc(F)c([C@@]2(C)N=C(N)[C@@](C)(F)CC2(F)F)c1"
},
"smiles": "Cc1cc(C#N)cnc1C(=O)Nc1ccc(F)c([C@@]2(C)N=C(N)[C@@](C)(F)CC2(F)F)c1",
"reactionStepId": "sa_6d00e58688dcb35046a3808d",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_6d00e58688dcb35046a3808d",
"reactionHash": "335891c489e9796547e2d6546920b2d475de117003924fc3286b4e243f3cdc09"
},
"children": [
{
"id": "18747",
"routeId": "sa_a65596aee62ac9b91376ce8b",
"moleculeId": "sa_e2820863ef96f47e17aab5b4",
"parentId": "18746",
"isLeaf": true,
"molecule": {
"id": "sa_e2820863ef96f47e17aab5b4",
"inchikey": "PFENLEKZZJZJBJ-UHFFFAOYSA-N",
"smiles": "Cc1cc(C#N)cnc1C(=O)O"
},
"smiles": "Cc1cc(C#N)cnc1C(=O)O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "18748",
"routeId": "sa_a65596aee62ac9b91376ce8b",
"moleculeId": "sa_d85102cdc9eb5a77347743c2",
"parentId": "18746",
"isLeaf": false,
"molecule": {
"id": "sa_d85102cdc9eb5a77347743c2",
"inchikey": "PRUQDTDRXAJTPT-NWDGAFQWSA-N",
"smiles": "C[C@]1(F)CC(F)(F)[C@@](C)(c2cc(N)ccc2F)N=C1N"
},
"smiles": "C[C@]1(F)CC(F)(F)[C@@](C)(c2cc(N)ccc2F)N=C1N",
"reactionStepId": "sa_8884b6e055449929c928824a",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_8884b6e055449929c928824a",
"reactionHash": "7b9e4383bfcbc5047f478861e023867594121a1cee9e72cabfb5ee8768286b86"
},
"children": [
{
"id": "18749",
"routeId": "sa_a65596aee62ac9b91376ce8b",
"moleculeId": "sa_c9679fdd876f32f86b77fb69",
"parentId": "18748",
"isLeaf": true,
"molecule": {
"id": "sa_c9679fdd876f32f86b77fb69",
"inchikey": "QGZKDVFQNNGYKY-UHFFFAOYSA-N",
"smiles": "N"
},
"smiles": "N",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "18750",
"routeId": "sa_a65596aee62ac9b91376ce8b",
"moleculeId": "sa_d634aba0d3e83dcf3e651ad6",
"parentId": "18748",
"isLeaf": false,
"molecule": {
"id": "sa_d634aba0d3e83dcf3e651ad6",
"inchikey": "QJHKMXQSAYGCIJ-NWDGAFQWSA-N",
"smiles": "C[C@]1(F)CC(F)(F)[C@@](C)(c2cc(N)ccc2F)NC1=S"
},
"smiles": "C[C@]1(F)CC(F)(F)[C@@](C)(c2cc(N)ccc2F)NC1=S",
"reactionStepId": "sa_2fb168e64f459efe2ee9710f",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_2fb168e64f459efe2ee9710f",
"reactionHash": "e877aea350ecef49eef9261673bf1ccef4fa9529240d000cba91834aca2e0d60"
},
"children": [
{
"id": "18751",
"routeId": "sa_a65596aee62ac9b91376ce8b",
"moleculeId": "sa_b7b453165cb244b70feaa2bd",
"parentId": "18750",
"isLeaf": false,
"molecule": {
"id": "sa_b7b453165cb244b70feaa2bd",
"inchikey": "BMMMHIUHYZZBFK-DLBZAZTESA-N",
"smiles": "CC(C)(C)OC(=O)Nc1ccc(F)c([C@@]2(C)NC(=S)[C@@](C)(F)CC2(F)F)c1"
},
"smiles": "CC(C)(C)OC(=O)Nc1ccc(F)c([C@@]2(C)NC(=S)[C@@](C)(F)CC2(F)F)c1",
"reactionStepId": "sa_d27c1ee7d59b4b9fe2b47295",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_d27c1ee7d59b4b9fe2b47295",
"reactionHash": "50acf9186c70dff35d688075412c14c8009a7b129a564e7a576a690ccfb0b7e2"
},
"children": [
{
"id": "18752",
"routeId": "sa_a65596aee62ac9b91376ce8b",
"moleculeId": "sa_fec89fa580d2d7c82276231c",
"parentId": "18751",
"isLeaf": true,
"molecule": {
"id": "sa_fec89fa580d2d7c82276231c",
"inchikey": "CFHGBZLNZZVTAY-UHFFFAOYSA-N",
"smiles": "COc1ccc(P2(=S)SP(=S)(c3ccc(OC)cc3)S2)cc1"
},
"smiles": "COc1ccc(P2(=S)SP(=S)(c3ccc(OC)cc3)S2)cc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "18753",
"routeId": "sa_a65596aee62ac9b91376ce8b",
"moleculeId": "sa_98f9bc1df4852caa1078e0e9",
"parentId": "18751",
"isLeaf": false,
"molecule": {
"id": "sa_98f9bc1df4852caa1078e0e9",
"inchikey": "FVQQBTQDMQIGHL-ZYMOGRSISA-N",
"smiles": "CC(C)(C)OC(=O)Nc1ccc(F)c([C@@]2(C)NC(=O)C(C)(F)CC2(F)F)c1"
},
"smiles": "CC(C)(C)OC(=O)Nc1ccc(F)c([C@@]2(C)NC(=O)C(C)(F)CC2(F)F)c1",
"reactionStepId": "sa_f38e6f632aedeb1d70aee992",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_f38e6f632aedeb1d70aee992",
"reactionHash": "62f543366906db84695e688936c870ae08baaaf23b0165e2677c5e8745b7b387"
},
"children": [
{
"id": "18754",
"routeId": "sa_a65596aee62ac9b91376ce8b",
"moleculeId": "sa_b273d4d4546165bca2b249b5",
"parentId": "18753",
"isLeaf": true,
"molecule": {
"id": "sa_b273d4d4546165bca2b249b5",
"inchikey": "DYHSDKLCOJIUFX-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)OC(=O)OC(C)(C)C"
},
"smiles": "CC(C)(C)OC(=O)OC(=O)OC(C)(C)C",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "18755",
"routeId": "sa_a65596aee62ac9b91376ce8b",
"moleculeId": "sa_7fa15bd19b6f7c255084954a",
"parentId": "18753",
"isLeaf": false,
"molecule": {
"id": "sa_7fa15bd19b6f7c255084954a",
"inchikey": "IZMSNSNDXWJXIH-PIJUOVFKSA-N",
"smiles": "CC1(F)CC(F)(F)[C@@](C)(c2cc(N)ccc2F)NC1=O"
},
"smiles": "CC1(F)CC(F)(F)[C@@](C)(c2cc(N)ccc2F)NC1=O",
"reactionStepId": "sa_3c7e7cea7729138222477c55",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_3c7e7cea7729138222477c55",
"reactionHash": "9a3b4431d9278bb037c52de5c2881fab5d6fa159277733e3022f043e225b28bf"
},
"children": [
{
"id": "18756",
"routeId": "sa_a65596aee62ac9b91376ce8b",
"moleculeId": "sa_56d476254fa92c7f65602057",
"parentId": "18755",
"isLeaf": false,
"molecule": {
"id": "sa_56d476254fa92c7f65602057",
"inchikey": "HBTPCQBCZDHGDH-PIJUOVFKSA-N",
"smiles": "CC1(F)CC(F)(F)[C@@](C)(c2cc([N+](=O)[O-])ccc2F)NC1=O"
},
"smiles": "CC1(F)CC(F)(F)[C@@](C)(c2cc([N+](=O)[O-])ccc2F)NC1=O",
"reactionStepId": "sa_026a02bfb1e9b0021c46e5e2",
"template": null,
"metadata": null,
"reactionStep": {
"id": "sa_026a02bfb1e9b0021c46e5e2",
"reactionHash": "7e7b8ac97ef5c354d3eb07db412ff571f159ca321adf875ead6eca0ae7818ee0"
},
"children": [
{
"id": "18757",
"routeId": "sa_a65596aee62ac9b91376ce8b",
"moleculeId": "sa_edac0a7fd043198784a28dd9",
"parentId": "18756",
"isLeaf": true,
"molecule": {
"id": "sa_edac0a7fd043198784a28dd9",
"inchikey": "GRYLNZFGIOXLOG-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])O"
},
"smiles": "O=[N+]([O-])O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "18758",
"routeId": "sa_a65596aee62ac9b91376ce8b",
"moleculeId": "sa_98733644e282fd0fc0ee19aa",
"parentId": "18756",
"isLeaf": true,
"molecule": {
"id": "sa_98733644e282fd0fc0ee19aa",
"inchikey": "VVZLJDYZZRQXQL-PIJUOVFKSA-N",
"smiles": "CC1(F)CC(F)(F)[C@@](C)(c2ccccc2F)NC1=O"
},
"smiles": "CC1(F)CC(F)(F)[C@@](C)(c2ccccc2F)NC1=O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
]
}
]
}
]
}
]
}
}