Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=S(=O)(c1cccc2ccccc12)c1n[nH]c2ccc(OC3CCN(CCc4ccccc4)C3)cc12
InChiKey
CUVYMCNXPURMHF-UHFFFAOYSA-N
Route Signature
b60ee0daab96d9cd8bb3cacde2cbcc30feb80f1c63ee99aa1aa643d28e165733
Synthesis route with 7 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_3701320163138b1ae39039de",
"signature": "b60ee0daab96d9cd8bb3cacde2cbcc30feb80f1c63ee99aa1aa643d28e165733",
"contentHash": "ac91c9455ba06ea969a2a1e716949498e54abbb086a276b423cf0e25d1e21207",
"length": 7,
"isConvergent": false
},
"target": {
"id": "sa_2267efefa2f804a05feda53a",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-00200",
"moleculeId": "sa_59c8e5be7be3277f17986ac9",
"smiles": "O=S(=O)(c1cccc2ccccc12)c1n[nH]c2ccc(OC3CCN(CCc4ccccc4)C3)cc12",
"routeLength": 7,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_59c8e5be7be3277f17986ac9",
"inchikey": "CUVYMCNXPURMHF-UHFFFAOYSA-N",
"smiles": "O=S(=O)(c1cccc2ccccc12)c1n[nH]c2ccc(OC3CCN(CCc4ccccc4)C3)cc12"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "12767",
"routeId": "sa_3701320163138b1ae39039de",
"moleculeId": "sa_59c8e5be7be3277f17986ac9",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_59c8e5be7be3277f17986ac9",
"inchikey": "CUVYMCNXPURMHF-UHFFFAOYSA-N",
"smiles": "O=S(=O)(c1cccc2ccccc12)c1n[nH]c2ccc(OC3CCN(CCc4ccccc4)C3)cc12"
},
"smiles": "O=S(=O)(c1cccc2ccccc12)c1n[nH]c2ccc(OC3CCN(CCc4ccccc4)C3)cc12",
"reactionStepId": "sa_81c1ed9ef19ab1afc93ad5a6",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20070054896A1;0186;437982\",\"rsmi\":\"O=[CH:26][CH2:27][c:28]1[cH:29][cH:30][cH:31][cH:32][cH:33]1.[O:1]=[S:2](=[O:3])([c:4]1[cH:5][cH:6][cH:7][c:8]2[cH:9][cH:10][cH:11][cH:12][c:13]12)[c:14]1[n:15][nH:16][c:17]2[cH:18][cH:19][c:20]([O:21][CH:22]3[CH2:23][CH2:24][NH:25][CH2:34]3)[cH:35][c:36]12>CC(=O)O.CC(=O)OB(OC(C)=O)OC(C)=O.ClCCCl.[Na+].[Na+].O>[O:1]=[S:2](=[O:3])([c:4]1[cH:5][cH:6][cH:7][c:8]2[cH:9][cH:10][cH:11][cH:12][c:13]12)[c:14]1[n:15][nH:16][c:17]2[cH:18][cH:19][c:20]([O:21][CH:22]3[CH2:23][CH2:24][N:25]([CH2:26][CH2:27][c:28]4[cH:29][cH:30][cH:31][cH:32][cH:33]4)[CH2:34]3)[cH:35][c:36]12\"},\"mapped_reaction_smiles\":\"O=[CH:26][CH2:27][c:28]1[cH:29][cH:30][cH:31][cH:32][cH:33]1.[O:1]=[S:2](=[O:3])([c:4]1[cH:5][cH:6][cH:7][c:8]2[cH:9][cH:10][cH:11][cH:12][c:13]12)[c:14]1[n:15][nH:16][c:17]2[cH:18][cH:19][c:20]([O:21][CH:22]3[CH2:23][CH2:24][NH:25][CH2:34]3)[cH:35][c:36]12>CC(=O)O.CC(=O)OB(OC(C)=O)OC(C)=O.ClCCCl.[Na+].[Na+].O>[O:1]=[S:2](=[O:3])([c:4]1[cH:5][cH:6][cH:7][c:8]2[cH:9][cH:10][cH:11][cH:12][c:13]12)[c:14]1[n:15][nH:16][c:17]2[cH:18][cH:19][c:20]([O:21][CH:22]3[CH2:23][CH2:24][N:25]([CH2:26][CH2:27][c:28]4[cH:29][cH:30][cH:31][cH:32][cH:33]4)[CH2:34]3)[cH:35][c:36]12\"}",
"reactionStep": {
"id": "sa_81c1ed9ef19ab1afc93ad5a6",
"reactionHash": "812737db8af98f905d2bbfc43969ed881c690f4b50aae8164ea46766d5bddbdc"
},
"children": [
{
"id": "12768",
"routeId": "sa_3701320163138b1ae39039de",
"moleculeId": "sa_da2c85ef8ff56ed4bc972374",
"parentId": "12767",
"isLeaf": true,
"molecule": {
"id": "sa_da2c85ef8ff56ed4bc972374",
"inchikey": "DTUQWGWMVIHBKE-UHFFFAOYSA-N",
"smiles": "O=CCc1ccccc1"
},
"smiles": "O=CCc1ccccc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "12769",
"routeId": "sa_3701320163138b1ae39039de",
"moleculeId": "sa_8158724385fde902d2d4313a",
"parentId": "12767",
"isLeaf": false,
"molecule": {
"id": "sa_8158724385fde902d2d4313a",
"inchikey": "PLUVCQVLNJEWBI-UHFFFAOYSA-N",
"smiles": "O=S(=O)(c1cccc2ccccc12)c1n[nH]c2ccc(OC3CCNC3)cc12"
},
"smiles": "O=S(=O)(c1cccc2ccccc12)c1n[nH]c2ccc(OC3CCNC3)cc12",
"reactionStepId": "sa_0f90d4bc459745e6ae5f5437",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20070054896A1;0153;437966\",\"rsmi\":\"O=C(OCc1ccccc1)[N:25]1[CH2:24][CH2:23][CH:22]([O:21][c:20]2[cH:19][cH:18][c:17]3[nH:16][n:15][c:14]([S:2](=[O:1])(=[O:3])[c:4]4[cH:5][cH:6][cH:7][c:8]5[cH:9][cH:10][cH:11][cH:12][c:13]45)[c:28]3[cH:27]2)[CH2:26]1>COc1ccccc1.ClCCl.O=S(=O)(O)C(F)(F)F.[Na+].O>[O:1]=[S:2](=[O:3])([c:4]1[cH:5][cH:6][cH:7][c:8]2[cH:9][cH:10][cH:11][cH:12][c:13]12)[c:14]1[n:15][nH:16][c:17]2[cH:18][cH:19][c:20]([O:21][CH:22]3[CH2:23][CH2:24][NH:25][CH2:26]3)[cH:27][c:28]12\"},\"mapped_reaction_smiles\":\"O=C(OCc1ccccc1)[N:25]1[CH2:24][CH2:23][CH:22]([O:21][c:20]2[cH:19][cH:18][c:17]3[nH:16][n:15][c:14]([S:2](=[O:1])(=[O:3])[c:4]4[cH:5][cH:6][cH:7][c:8]5[cH:9][cH:10][cH:11][cH:12][c:13]45)[c:28]3[cH:27]2)[CH2:26]1>COc1ccccc1.ClCCl.O=S(=O)(O)C(F)(F)F.[Na+].O>[O:1]=[S:2](=[O:3])([c:4]1[cH:5][cH:6][cH:7][c:8]2[cH:9][cH:10][cH:11][cH:12][c:13]12)[c:14]1[n:15][nH:16][c:17]2[cH:18][cH:19][c:20]([O:21][CH:22]3[CH2:23][CH2:24][NH:25][CH2:26]3)[cH:27][c:28]12\"}",
"reactionStep": {
"id": "sa_0f90d4bc459745e6ae5f5437",
"reactionHash": "4e8c65b87118d57430c0d12cfc0aa41987d549955f7c3ac361549cf744a03f33"
},
"children": [
{
"id": "12770",
"routeId": "sa_3701320163138b1ae39039de",
"moleculeId": "sa_19c8a70ce4c54f0e7e9474c1",
"parentId": "12769",
"isLeaf": false,
"molecule": {
"id": "sa_19c8a70ce4c54f0e7e9474c1",
"inchikey": "QSERDOSTBRCJKS-UHFFFAOYSA-N",
"smiles": "O=C(OCc1ccccc1)N1CCC(Oc2ccc3[nH]nc(S(=O)(=O)c4cccc5ccccc45)c3c2)C1"
},
"smiles": "O=C(OCc1ccccc1)N1CCC(Oc2ccc3[nH]nc(S(=O)(=O)c4cccc5ccccc45)c3c2)C1",
"reactionStepId": "sa_117ff38538ec982c301e35ed",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20070054896A1;0152;437965\",\"rsmi\":\"O=[N:21]O.[O:1]=[C:2]([O:3][CH2:4][c:5]1[cH:6][cH:7][cH:8][cH:9][cH:10]1)[N:11]1[CH2:12][CH2:13][CH:14]([O:15][c:16]2[cH:17][cH:18][c:19]([NH2:20])[c:36]([CH2:22][S:23](=[O:24])(=[O:25])[c:26]3[cH:27][cH:28][cH:29][c:30]4[cH:31][cH:32][cH:33][cH:34][c:35]34)[cH:37]2)[CH2:38]1>CCO.Cl.O.O=C(O)O.[Na+].[Na+].[Na+]>[O:1]=[C:2]([O:3][CH2:4][c:5]1[cH:6][cH:7][cH:8][cH:9][cH:10]1)[N:11]1[CH2:12][CH2:13][CH:14]([O:15][c:16]2[cH:17][cH:18][c:19]3[nH:20][n:21][c:22]([S:23](=[O:24])(=[O:25])[c:26]4[cH:27][cH:28][cH:29][c:30]5[cH:31][cH:32][cH:33][cH:34][c:35]45)[c:36]3[cH:37]2)[CH2:38]1\"},\"mapped_reaction_smiles\":\"O=[N:21]O.[O:1]=[C:2]([O:3][CH2:4][c:5]1[cH:6][cH:7][cH:8][cH:9][cH:10]1)[N:11]1[CH2:12][CH2:13][CH:14]([O:15][c:16]2[cH:17][cH:18][c:19]([NH2:20])[c:36]([CH2:22][S:23](=[O:24])(=[O:25])[c:26]3[cH:27][cH:28][cH:29][c:30]4[cH:31][cH:32][cH:33][cH:34][c:35]34)[cH:37]2)[CH2:38]1>CCO.Cl.O.O=C(O)O.[Na+].[Na+].[Na+]>[O:1]=[C:2]([O:3][CH2:4][c:5]1[cH:6][cH:7][cH:8][cH:9][cH:10]1)[N:11]1[CH2:12][CH2:13][CH:14]([O:15][c:16]2[cH:17][cH:18][c:19]3[nH:20][n:21][c:22]([S:23](=[O:24])(=[O:25])[c:26]4[cH:27][cH:28][cH:29][c:30]5[cH:31][cH:32][cH:33][cH:34][c:35]45)[c:36]3[cH:37]2)[CH2:38]1\"}",
"reactionStep": {
"id": "sa_117ff38538ec982c301e35ed",
"reactionHash": "ac80b6a7ef06e5cc26659cead55062e8570f7fbd54d1cfec38d36f624ce2858a"
},
"children": [
{
"id": "12771",
"routeId": "sa_3701320163138b1ae39039de",
"moleculeId": "sa_81c0446884d57a7253ff6b54",
"parentId": "12770",
"isLeaf": true,
"molecule": {
"id": "sa_81c0446884d57a7253ff6b54",
"inchikey": "IOVCWXUNBOPUCH-UHFFFAOYSA-N",
"smiles": "[O-]N=[OH+]"
},
"smiles": "O=NO",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "12772",
"routeId": "sa_3701320163138b1ae39039de",
"moleculeId": "sa_be48913eb638af8d8db5e5c5",
"parentId": "12770",
"isLeaf": false,
"molecule": {
"id": "sa_be48913eb638af8d8db5e5c5",
"inchikey": "VAMMCTYVTSJSTL-UHFFFAOYSA-N",
"smiles": "Nc1ccc(OC2CCN(C(=O)OCc3ccccc3)C2)cc1CS(=O)(=O)c1cccc2ccccc12"
},
"smiles": "Nc1ccc(OC2CCN(C(=O)OCc3ccccc3)C2)cc1CS(=O)(=O)c1cccc2ccccc12",
"reactionStepId": "sa_fc9997c6a097b0f95a66df57",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20070054896A1;0151;437964\",\"rsmi\":\"O=[N+:1]([O-])[c:2]1[c:3]([CH2:4][S:5](=[O:6])(=[O:7])[c:8]2[cH:9][cH:10][cH:11][c:12]3[cH:13][cH:14][cH:15][cH:16][c:17]23)[cH:18][c:19]([O:20][CH:21]2[CH2:22][CH2:23][N:24]([C:25](=[O:26])[O:27][CH2:28][c:29]3[cH:30][cH:31][cH:32][cH:33][cH:34]3)[CH2:35]2)[cH:36][cH:37]1>CCO.CCOC(C)=O.Cl[Sn]Cl.O.O.O>[NH2:1][c:2]1[c:3]([CH2:4][S:5](=[O:6])(=[O:7])[c:8]2[cH:9][cH:10][cH:11][c:12]3[cH:13][cH:14][cH:15][cH:16][c:17]23)[cH:18][c:19]([O:20][CH:21]2[CH2:22][CH2:23][N:24]([C:25](=[O:26])[O:27][CH2:28][c:29]3[cH:30][cH:31][cH:32][cH:33][cH:34]3)[CH2:35]2)[cH:36][cH:37]1\"},\"mapped_reaction_smiles\":\"O=[N+:1]([O-])[c:2]1[c:3]([CH2:4][S:5](=[O:6])(=[O:7])[c:8]2[cH:9][cH:10][cH:11][c:12]3[cH:13][cH:14][cH:15][cH:16][c:17]23)[cH:18][c:19]([O:20][CH:21]2[CH2:22][CH2:23][N:24]([C:25](=[O:26])[O:27][CH2:28][c:29]3[cH:30][cH:31][cH:32][cH:33][cH:34]3)[CH2:35]2)[cH:36][cH:37]1>CCO.CCOC(C)=O.Cl[Sn]Cl.O.O.O>[NH2:1][c:2]1[c:3]([CH2:4][S:5](=[O:6])(=[O:7])[c:8]2[cH:9][cH:10][cH:11][c:12]3[cH:13][cH:14][cH:15][cH:16][c:17]23)[cH:18][c:19]([O:20][CH:21]2[CH2:22][CH2:23][N:24]([C:25](=[O:26])[O:27][CH2:28][c:29]3[cH:30][cH:31][cH:32][cH:33][cH:34]3)[CH2:35]2)[cH:36][cH:37]1\"}",
"reactionStep": {
"id": "sa_fc9997c6a097b0f95a66df57",
"reactionHash": "1e6ae41b92a3cd7023903ec5e2228cb72e1de6fe437b7e58823e4fb2a7b3677b"
},
"children": [
{
"id": "12773",
"routeId": "sa_3701320163138b1ae39039de",
"moleculeId": "sa_e2fc464e7308436d3d57a678",
"parentId": "12772",
"isLeaf": false,
"molecule": {
"id": "sa_e2fc464e7308436d3d57a678",
"inchikey": "CNMUDJVBFMXDNJ-UHFFFAOYSA-N",
"smiles": "O=C(OCc1ccccc1)N1CCC(Oc2ccc([N+](=O)[O-])c(CS(=O)(=O)c3cccc4ccccc34)c2)C1"
},
"smiles": "O=C(OCc1ccccc1)N1CCC(Oc2ccc([N+](=O)[O-])c(CS(=O)(=O)c3cccc4ccccc34)c2)C1",
"reactionStepId": "sa_2c3985deb3f3f9eb2e5e741e",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20070054896A1;0150;437963\",\"rsmi\":\"Cl[C:2](=[O:1])[O:3][CH2:4][c:5]1[cH:6][cH:7][cH:8][cH:9][cH:10]1.c1ccc(C[N:11]2[CH2:12][CH2:13][CH:14]([O:15][c:16]3[cH:17][c:18]([CH2:19][S:20](=[O:21])(=[O:22])[c:23]4[cH:24][cH:25][cH:26][c:27]5[cH:28][cH:29][cH:30][cH:31][c:32]45)[c:33]([N+:34](=[O:35])[O-:36])[cH:37][cH:38]3)[CH2:39]2)cc1>[Na+].O.c1ccccc1>[O:1]=[C:2]([O:3][CH2:4][c:5]1[cH:6][cH:7][cH:8][cH:9][cH:10]1)[N:11]1[CH2:12][CH2:13][CH:14]([O:15][c:16]2[cH:17][c:18]([CH2:19][S:20](=[O:21])(=[O:22])[c:23]3[cH:24][cH:25][cH:26][c:27]4[cH:28][cH:29][cH:30][cH:31][c:32]34)[c:33]([N+:34](=[O:35])[O-:36])[cH:37][cH:38]2)[CH2:39]1\"},\"mapped_reaction_smiles\":\"Cl[C:2](=[O:1])[O:3][CH2:4][c:5]1[cH:6][cH:7][cH:8][cH:9][cH:10]1.c1ccc(C[N:11]2[CH2:12][CH2:13][CH:14]([O:15][c:16]3[cH:17][c:18]([CH2:19][S:20](=[O:21])(=[O:22])[c:23]4[cH:24][cH:25][cH:26][c:27]5[cH:28][cH:29][cH:30][cH:31][c:32]45)[c:33]([N+:34](=[O:35])[O-:36])[cH:37][cH:38]3)[CH2:39]2)cc1>[Na+].O.c1ccccc1>[O:1]=[C:2]([O:3][CH2:4][c:5]1[cH:6][cH:7][cH:8][cH:9][cH:10]1)[N:11]1[CH2:12][CH2:13][CH:14]([O:15][c:16]2[cH:17][c:18]([CH2:19][S:20](=[O:21])(=[O:22])[c:23]3[cH:24][cH:25][cH:26][c:27]4[cH:28][cH:29][cH:30][cH:31][c:32]34)[c:33]([N+:34](=[O:35])[O-:36])[cH:37][cH:38]2)[CH2:39]1\"}",
"reactionStep": {
"id": "sa_2c3985deb3f3f9eb2e5e741e",
"reactionHash": "4512c02a89ad9780573b8455debd923a933f7ef029d0f237b0a815ddf76f9995"
},
"children": [
{
"id": "12774",
"routeId": "sa_3701320163138b1ae39039de",
"moleculeId": "sa_187d1e85222f680af836a6cf",
"parentId": "12773",
"isLeaf": false,
"molecule": {
"id": "sa_187d1e85222f680af836a6cf",
"inchikey": "COLDYZXHZLNZQY-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])c1ccc(OC2CCN(Cc3ccccc3)C2)cc1CS(=O)(=O)c1cccc2ccccc12"
},
"smiles": "O=[N+]([O-])c1ccc(OC2CCN(Cc3ccccc3)C2)cc1CS(=O)(=O)c1cccc2ccccc12",
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