Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CN1C(=O)COc2ccc(-c3ccc(C[C@@H](C#N)NC(=O)C4(NC(=O)OC(C)(C)C)CCOCC4)cc3)cc21
InChiKey
IQRDNVNANMCMDN-QFIPXVFZSA-N
Route Signature
0902561a90e0f827359c68db9d22b2deccfb36614c77543bbcd540447e69b978
Synthesis route with 5 steps (convergent)
Route tree structure (JSON format)
{
"route": {
"id": "sa_cdd8f7e3e5c7bf36a863a0bd",
"signature": "0902561a90e0f827359c68db9d22b2deccfb36614c77543bbcd540447e69b978",
"contentHash": "50bbaf611492a1d525256c64c73f5b8c69b0f4a31c6249e187e603727a1e4b93",
"length": 5,
"isConvergent": true
},
"target": {
"id": "sa_0fca7c59c0b59f7994f0f625",
"benchmarkSetId": "3895c2909c53593560c5ba610abc7e6df80513dfd8624165c560451735097d36",
"targetId": "n5-00871",
"moleculeId": "sa_4b79ac3183d97e03aa1bc65c",
"smiles": "CN1C(=O)COc2ccc(-c3ccc(C[C@@H](C#N)NC(=O)C4(NC(=O)OC(C)(C)C)CCOCC4)cc3)cc21",
"routeLength": 5,
"isConvergent": true,
"metadata": null,
"molecule": {
"id": "sa_4b79ac3183d97e03aa1bc65c",
"inchikey": "IQRDNVNANMCMDN-QFIPXVFZSA-N",
"smiles": "CN1C(=O)COc2ccc(-c3ccc(C[C@@H](C#N)NC(=O)C4(NC(=O)OC(C)(C)C)CCOCC4)cc3)cc21"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "1237",
"routeId": "sa_cdd8f7e3e5c7bf36a863a0bd",
"moleculeId": "sa_4b79ac3183d97e03aa1bc65c",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_4b79ac3183d97e03aa1bc65c",
"inchikey": "IQRDNVNANMCMDN-QFIPXVFZSA-N",
"smiles": "CN1C(=O)COc2ccc(-c3ccc(C[C@@H](C#N)NC(=O)C4(NC(=O)OC(C)(C)C)CCOCC4)cc3)cc21"
},
"smiles": "CN1C(=O)COc2ccc(-c3ccc(C[C@@H](C#N)NC(=O)C4(NC(=O)OC(C)(C)C)CCOCC4)cc3)cc21",
"reactionStepId": "sa_acd7b322116aa1971817cb6a",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20120329775A1;0359;1314750\",\"rsmi\":\"O=[C:17]([C@H:16]([CH2:15][c:14]1[cH:13][cH:12][c:11](-[c:10]2[cH:9][c:8]3[c:7]([cH:39][cH:38]2)[O:6][CH2:5][C:3](=[O:4])[N:2]3[CH3:1])[cH:37][cH:36]1)[NH:19][C:20](=[O:21])[C:22]1([NH:23][C:24](=[O:25])[O:26][C:27]([CH3:28])([CH3:29])[CH3:30])[CH2:31][CH2:32][O:33][CH2:34][CH2:35]1)[NH2:18]>CC[N+](CC)(CC)S(=O)(=O)N=C([O-])OC.ClCCl>[CH3:1][N:2]1[C:3](=[O:4])[CH2:5][O:6][c:7]2[c:8]1[cH:9][c:10](-[c:11]1[cH:12][cH:13][c:14]([CH2:15][C@@H:16]([C:17]#[N:18])[NH:19][C:20](=[O:21])[C:22]3([NH:23][C:24](=[O:25])[O:26][C:27]([CH3:28])([CH3:29])[CH3:30])[CH2:31][CH2:32][O:33][CH2:34][CH2:35]3)[cH:36][cH:37]1)[cH:38][cH:39]2\"},\"mapped_reaction_smiles\":\"O=[C:17]([C@H:16]([CH2:15][c:14]1[cH:13][cH:12][c:11](-[c:10]2[cH:9][c:8]3[c:7]([cH:39][cH:38]2)[O:6][CH2:5][C:3](=[O:4])[N:2]3[CH3:1])[cH:37][cH:36]1)[NH:19][C:20](=[O:21])[C:22]1([NH:23][C:24](=[O:25])[O:26][C:27]([CH3:28])([CH3:29])[CH3:30])[CH2:31][CH2:32][O:33][CH2:34][CH2:35]1)[NH2:18]>CC[N+](CC)(CC)S(=O)(=O)N=C([O-])OC.ClCCl>[CH3:1][N:2]1[C:3](=[O:4])[CH2:5][O:6][c:7]2[c:8]1[cH:9][c:10](-[c:11]1[cH:12][cH:13][c:14]([CH2:15][C@@H:16]([C:17]#[N:18])[NH:19][C:20](=[O:21])[C:22]3([NH:23][C:24](=[O:25])[O:26][C:27]([CH3:28])([CH3:29])[CH3:30])[CH2:31][CH2:32][O:33][CH2:34][CH2:35]3)[cH:36][cH:37]1)[cH:38][cH:39]2\"}",
"reactionStep": {
"id": "sa_acd7b322116aa1971817cb6a",
"reactionHash": "6201866229c4b58da90f92cc4c9c397124d183f9c305dddcf52b11314aadfc3a"
},
"children": [
{
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"moleculeId": "sa_a76f2bb4efda9a1da7eac495",
"parentId": "1237",
"isLeaf": false,
"molecule": {
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"inchikey": "VFYVKRGTKDUWOH-NRFANRHFSA-N",
"smiles": "CN1C(=O)COc2ccc(-c3ccc(C[C@H](NC(=O)C4(NC(=O)OC(C)(C)C)CCOCC4)C(N)=O)cc3)cc21"
},
"smiles": "CN1C(=O)COc2ccc(-c3ccc(C[C@H](NC(=O)C4(NC(=O)OC(C)(C)C)CCOCC4)C(N)=O)cc3)cc21",
"reactionStepId": "sa_f1e70a9a4e1baa0e65187488",
"template": null,
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"reactionStep": {
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"reactionHash": "4187a2cc99b4f93c5127bae465ff1c0b86dabbe5e7c5cbb37d95b2c81a7496ea"
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"children": [
{
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"moleculeId": "sa_003aaac270ce0d23213e8837",
"parentId": "1238",
"isLeaf": false,
"molecule": {
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"inchikey": "GHNNPRUUZNXUGI-HNNXBMFYSA-N",
"smiles": "CC(C)(C)OC(=O)NC1(C(=O)N[C@@H](Cc2ccc(I)cc2)C(N)=O)CCOCC1"
},
"smiles": "CC(C)(C)OC(=O)NC1(C(=O)N[C@@H](Cc2ccc(I)cc2)C(N)=O)CCOCC1",
"reactionStepId": "sa_146b1254da96e5fbc7c4f647",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20120329775A1;0237;1314721\",\"rsmi\":\"O[C:10]([C:9]1([NH:8][C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[CH2:25][CH2:26][O:27][CH2:28][CH2:29]1)=[O:11].[NH2:12][C@@H:13]([CH2:14][c:15]1[cH:16][cH:17][c:18]([I:19])[cH:20][cH:21]1)[C:22]([NH2:23])=[O:24]>CCN(C(C)C)C(C)C.CN(C)C(On1nnc2ccccc21)=[N+](C)C.CN(C)C=O.F[B-](F)(F)F>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][C:9]1([C:10](=[O:11])[NH:12][C@@H:13]([CH2:14][c:15]2[cH:16][cH:17][c:18]([I:19])[cH:20][cH:21]2)[C:22]([NH2:23])=[O:24])[CH2:25][CH2:26][O:27][CH2:28][CH2:29]1\"},\"mapped_reaction_smiles\":\"O[C:10]([C:9]1([NH:8][C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[CH2:25][CH2:26][O:27][CH2:28][CH2:29]1)=[O:11].[NH2:12][C@@H:13]([CH2:14][c:15]1[cH:16][cH:17][c:18]([I:19])[cH:20][cH:21]1)[C:22]([NH2:23])=[O:24]>CCN(C(C)C)C(C)C.CN(C)C(On1nnc2ccccc21)=[N+](C)C.CN(C)C=O.F[B-](F)(F)F>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][C:9]1([C:10](=[O:11])[NH:12][C@@H:13]([CH2:14][c:15]2[cH:16][cH:17][c:18]([I:19])[cH:20][cH:21]2)[C:22]([NH2:23])=[O:24])[CH2:25][CH2:26][O:27][CH2:28][CH2:29]1\"}",
"reactionStep": {
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"reactionHash": "c8ad34b4ec1ea8c88d78d9a99d2ef3f8c08181c5d019e73072f5e8dc553ae2f2"
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"children": [
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"molecule": {
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"smiles": "NC(=O)[C@@H](N)Cc1ccc(I)cc1"
},
"smiles": "NC(=O)[C@@H](N)Cc1ccc(I)cc1",
"reactionStepId": "sa_4dd38a695d2fcd158d90f7fd",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20120329775A1;0233;1314720\",\"rsmi\":\"CC(C)(C)OC(=O)[NH:5][C@H:4]([C:2]([NH2:1])=[O:3])[CH2:6][c:7]1[cH:8][cH:9][c:10]([I:11])[cH:12][cH:13]1>ClCCl.O=C(O)C(F)(F)F>[NH2:1][C:2](=[O:3])[C@@H:4]([NH2:5])[CH2:6][c:7]1[cH:8][cH:9][c:10]([I:11])[cH:12][cH:13]1\"},\"mapped_reaction_smiles\":\"CC(C)(C)OC(=O)[NH:5][C@H:4]([C:2]([NH2:1])=[O:3])[CH2:6][c:7]1[cH:8][cH:9][c:10]([I:11])[cH:12][cH:13]1>ClCCl.O=C(O)C(F)(F)F>[NH2:1][C:2](=[O:3])[C@@H:4]([NH2:5])[CH2:6][c:7]1[cH:8][cH:9][c:10]([I:11])[cH:12][cH:13]1\"}",
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"molecule": {
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"smiles": "CC(C)(C)OC(=O)N[C@@H](Cc1ccc(I)cc1)C(N)=O"
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"reactionStepId": "sa_7f6dc72a9d97d2d738309ae5",
"template": null,
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{
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"smiles": "N"
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]
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]
},
{
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"molecule": {
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"smiles": "CC(C)(C)OC(O)=NC1(C(=O)O)CCOCC1"
},
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{
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},
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{
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