Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCOC(=O)c1cn2c(cc1=O)-c1cc(OC)c(OCCN3C(=O)CCC3=O)cc1CC2CC
InChiKey
PFRQWKTVECAFIC-UHFFFAOYSA-N
Route Signature
2e9e070e88e8a18c2cca6cac4c8f2448fa266f571f788d7ed2cfbefbaab6191f
Synthesis route with 9 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_693c6e2b1eb48c1b05c28884",
"signature": "2e9e070e88e8a18c2cca6cac4c8f2448fa266f571f788d7ed2cfbefbaab6191f",
"contentHash": "585588e33da23132b23af4b0245a50782d484ed048c7856ffc54d8606aa9edc2",
"length": 9,
"isConvergent": false
},
"target": {
"id": "sa_b94eb6c2743e61ceb1f30d37",
"benchmarkSetId": "a82783729b577c36f2e09a2b6fdd55ae9542aed5546571d67ef9cb74dc21f70a",
"targetId": "n5-04582",
"moleculeId": "sa_5ccf2453b88d50d2fe6c77f1",
"smiles": "CCOC(=O)c1cn2c(cc1=O)-c1cc(OC)c(OCCN3C(=O)CCC3=O)cc1CC2CC",
"routeLength": 9,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_5ccf2453b88d50d2fe6c77f1",
"inchikey": "PFRQWKTVECAFIC-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1cn2c(cc1=O)-c1cc(OC)c(OCCN3C(=O)CCC3=O)cc1CC2CC"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "18026",
"routeId": "sa_693c6e2b1eb48c1b05c28884",
"moleculeId": "sa_5ccf2453b88d50d2fe6c77f1",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_5ccf2453b88d50d2fe6c77f1",
"inchikey": "PFRQWKTVECAFIC-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1cn2c(cc1=O)-c1cc(OC)c(OCCN3C(=O)CCC3=O)cc1CC2CC"
},
"smiles": "CCOC(=O)c1cn2c(cc1=O)-c1cc(OC)c(OCCN3C(=O)CCC3=O)cc1CC2CC",
"reactionStepId": "sa_933070b2943b5fc79d7fc281",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20160207914A9;0954;1909014\",\"rsmi\":\"Br[CH2:18][CH2:19][N:20]1[C:21](=[O:22])[CH2:23][CH2:24][C:25]1=[O:26].[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[cH:7][n:8]2[c:9]([cH:10][c:11]1=[O:12])-[c:13]1[c:14]([cH:15][c:16]([OH:17])[c:27]([O:28][CH3:29])[cH:30]1)[CH2:31][CH:32]2[CH2:33][CH3:34]>CN(C)C=O.O=C(O)O.[K+].[K+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[cH:7][n:8]2[c:9]([cH:10][c:11]1=[O:12])-[c:13]1[c:14]([cH:15][c:16]([O:17][CH2:18][CH2:19][N:20]3[C:21](=[O:22])[CH2:23][CH2:24][C:25]3=[O:26])[c:27]([O:28][CH3:29])[cH:30]1)[CH2:31][CH:32]2[CH2:33][CH3:34]\"},\"mapped_reaction_smiles\":\"Br[CH2:18][CH2:19][N:20]1[C:21](=[O:22])[CH2:23][CH2:24][C:25]1=[O:26].[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[cH:7][n:8]2[c:9]([cH:10][c:11]1=[O:12])-[c:13]1[c:14]([cH:15][c:16]([OH:17])[c:27]([O:28][CH3:29])[cH:30]1)[CH2:31][CH:32]2[CH2:33][CH3:34]>CN(C)C=O.O=C(O)O.[K+].[K+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[cH:7][n:8]2[c:9]([cH:10][c:11]1=[O:12])-[c:13]1[c:14]([cH:15][c:16]([O:17][CH2:18][CH2:19][N:20]3[C:21](=[O:22])[CH2:23][CH2:24][C:25]3=[O:26])[c:27]([O:28][CH3:29])[cH:30]1)[CH2:31][CH:32]2[CH2:33][CH3:34]\"}",
"reactionStep": {
"id": "sa_933070b2943b5fc79d7fc281",
"reactionHash": "a19cb26f52a938c7a04fb565d6dfcca0ce21cd6222dc9a035ad2862e81daa414"
},
"children": [
{
"id": "18027",
"routeId": "sa_693c6e2b1eb48c1b05c28884",
"moleculeId": "sa_794f5ac6b2f37f6bab571e44",
"parentId": "18026",
"isLeaf": true,
"molecule": {
"id": "sa_794f5ac6b2f37f6bab571e44",
"inchikey": "AXYDHHRUFSOIAB-UHFFFAOYSA-N",
"smiles": "O=C1CCC(=O)N1CCBr"
},
"smiles": "O=C1CCC(=O)N1CCBr",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "18028",
"routeId": "sa_693c6e2b1eb48c1b05c28884",
"moleculeId": "sa_880481e3cc87b16f80ce1ad3",
"parentId": "18026",
"isLeaf": false,
"molecule": {
"id": "sa_880481e3cc87b16f80ce1ad3",
"inchikey": "TVFDJKKASGODPV-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1cn2c(cc1=O)-c1cc(OC)c(O)cc1CC2CC"
},
"smiles": "CCOC(=O)c1cn2c(cc1=O)-c1cc(OC)c(O)cc1CC2CC",
"reactionStepId": "sa_367dcc9c0e83b268304bea72",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20160207914A9;0769;1908958\",\"rsmi\":\"c1ccc(C[O:17][c:16]2[cH:15][c:14]3[c:13]([cH:21][c:18]2[O:19][CH3:20])-[c:9]2[n:8]([cH:7][c:6]([C:4]([O:3][CH2:2][CH3:1])=[O:5])[c:11](=[O:12])[cH:10]2)[CH:23]([CH2:24][CH3:25])[CH2:22]3)cc1>C1CCOC1.CO.[Pd]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[cH:7][n:8]2[c:9]([cH:10][c:11]1=[O:12])-[c:13]1[c:14]([cH:15][c:16]([OH:17])[c:18]([O:19][CH3:20])[cH:21]1)[CH2:22][CH:23]2[CH2:24][CH3:25]\"},\"mapped_reaction_smiles\":\"c1ccc(C[O:17][c:16]2[cH:15][c:14]3[c:13]([cH:21][c:18]2[O:19][CH3:20])-[c:9]2[n:8]([cH:7][c:6]([C:4]([O:3][CH2:2][CH3:1])=[O:5])[c:11](=[O:12])[cH:10]2)[CH:23]([CH2:24][CH3:25])[CH2:22]3)cc1>C1CCOC1.CO.[Pd]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[cH:7][n:8]2[c:9]([cH:10][c:11]1=[O:12])-[c:13]1[c:14]([cH:15][c:16]([OH:17])[c:18]([O:19][CH3:20])[cH:21]1)[CH2:22][CH:23]2[CH2:24][CH3:25]\"}",
"reactionStep": {
"id": "sa_367dcc9c0e83b268304bea72",
"reactionHash": "41a374d7fcfcd1880436ce05389d7b48bd873dbc02260f589c22c8cc9d5ae446"
},
"children": [
{
"id": "18029",
"routeId": "sa_693c6e2b1eb48c1b05c28884",
"moleculeId": "sa_34f1677ca631cedfba984a47",
"parentId": "18028",
"isLeaf": false,
"molecule": {
"id": "sa_34f1677ca631cedfba984a47",
"inchikey": "SCGZLAJLBHZDPK-UHFFFAOYSA-N",
"smiles": "CCOC(=O)c1cn2c(cc1=O)-c1cc(OC)c(OCc3ccccc3)cc1CC2CC"
},
"smiles": "CCOC(=O)c1cn2c(cc1=O)-c1cc(OC)c(OCc3ccccc3)cc1CC2CC",
"reactionStepId": "sa_081e37955e29a5772f8d5c71",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20160207914A9;0760;1908956\",\"rsmi\":\"[CH3:1][CH2:2][O:3][C:4](=[O:5])[C:6]1=[CH:7][N:8]2[CH:9]([CH2:10][C:11]1=[O:12])[c:13]1[c:14]([cH:15][c:16]([O:17][CH2:18][c:19]3[cH:20][cH:21][cH:22][cH:23][cH:24]3)[c:25]([O:26][CH3:27])[cH:28]1)[CH2:29][CH:30]2[CH2:31][CH3:32]>COCCOC.O=C1C(Cl)=C(Cl)C(=O)C(Cl)=C1Cl>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[cH:7][n:8]2[c:9]([cH:10][c:11]1=[O:12])-[c:13]1[c:14]([cH:15][c:16]([O:17][CH2:18][c:19]3[cH:20][cH:21][cH:22][cH:23][cH:24]3)[c:25]([O:26][CH3:27])[cH:28]1)[CH2:29][CH:30]2[CH2:31][CH3:32]\"},\"mapped_reaction_smiles\":\"[CH3:1][CH2:2][O:3][C:4](=[O:5])[C:6]1=[CH:7][N:8]2[CH:9]([CH2:10][C:11]1=[O:12])[c:13]1[c:14]([cH:15][c:16]([O:17][CH2:18][c:19]3[cH:20][cH:21][cH:22][cH:23][cH:24]3)[c:25]([O:26][CH3:27])[cH:28]1)[CH2:29][CH:30]2[CH2:31][CH3:32]>COCCOC.O=C1C(Cl)=C(Cl)C(=O)C(Cl)=C1Cl>[CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[cH:7][n:8]2[c:9]([cH:10][c:11]1=[O:12])-[c:13]1[c:14]([cH:15][c:16]([O:17][CH2:18][c:19]3[cH:20][cH:21][cH:22][cH:23][cH:24]3)[c:25]([O:26][CH3:27])[cH:28]1)[CH2:29][CH:30]2[CH2:31][CH3:32]\"}",
"reactionStep": {
"id": "sa_081e37955e29a5772f8d5c71",
"reactionHash": "85c9cb591e11d52adb1799365faf55153f28b3cb6f6fe7bbd26a11c5bc99072f"
},
"children": [
{
"id": "18030",
"routeId": "sa_693c6e2b1eb48c1b05c28884",
"moleculeId": "sa_76e2ef66accdd5b3c2f28196",
"parentId": "18029",
"isLeaf": false,
"molecule": {
"id": "sa_76e2ef66accdd5b3c2f28196",
"inchikey": "AIVUUXHKMYDFIS-UHFFFAOYSA-N",
"smiles": "CCOC(=O)C1=CN2C(CC)Cc3cc(OCc4ccccc4)c(OC)cc3C2CC1=O"
},
"smiles": "CCOC(=O)C1=CN2C(CC)Cc3cc(OCc4ccccc4)c(OC)cc3C2CC1=O",
"reactionStepId": "sa_74baa1fb3a7d4bdff5446c8a",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20160207914A9;0758;1908955\",\"rsmi\":\"CCO[CH:7]=[C:6]([C:4]([O:3][CH2:2][CH3:1])=[O:5])[C:31]([CH3:30])=[O:32].[N:8]1=[CH:29][c:14]2[c:13]([cH:28][c:19]([O:20][CH2:21][c:22]3[cH:23][cH:24][cH:25][cH:26][cH:27]3)[c:16]([O:17][CH3:18])[cH:15]2)[CH2:12][CH:9]1[CH2:10][CH3:11]>CCO>[CH3:1][CH2:2][O:3][C:4](=[O:5])[C:6]1=[CH:7][N:8]2[CH:9]([CH2:10][CH3:11])[CH2:12][c:13]3[c:14]([cH:15][c:16]([O:17][CH3:18])[c:19]([O:20][CH2:21][c:22]4[cH:23][cH:24][cH:25][cH:26][cH:27]4)[cH:28]3)[CH:29]2[CH2:30][C:31]1=[O:32]\"},\"mapped_reaction_smiles\":\"CCO[CH:7]=[C:6]([C:4]([O:3][CH2:2][CH3:1])=[O:5])[C:31]([CH3:30])=[O:32].[N:8]1=[CH:29][c:14]2[c:13]([cH:28][c:19]([O:20][CH2:21][c:22]3[cH:23][cH:24][cH:25][cH:26][cH:27]3)[c:16]([O:17][CH3:18])[cH:15]2)[CH2:12][CH:9]1[CH2:10][CH3:11]>CCO>[CH3:1][CH2:2][O:3][C:4](=[O:5])[C:6]1=[CH:7][N:8]2[CH:9]([CH2:10][CH3:11])[CH2:12][c:13]3[c:14]([cH:15][c:16]([O:17][CH3:18])[c:19]([O:20][CH2:21][c:22]4[cH:23][cH:24][cH:25][cH:26][cH:27]4)[cH:28]3)[CH:29]2[CH2:30][C:31]1=[O:32]\"}",
"reactionStep": {
"id": "sa_74baa1fb3a7d4bdff5446c8a",
"reactionHash": "a60fdbd1349a4c1c7ebd5d45b55deee77dceff6cd6f23654c7dcbb717e2a1bbf"
},
"children": [
{
"id": "18031",
"routeId": "sa_693c6e2b1eb48c1b05c28884",
"moleculeId": "sa_2f7e7d0d1f51c7368693e10b",
"parentId": "18030",
"isLeaf": true,
"molecule": {
"id": "sa_2f7e7d0d1f51c7368693e10b",
"inchikey": "FNASCUBBFNCFQO-UHFFFAOYSA-N",
"smiles": "CCOC=C(C(C)=O)C(=O)OCC"
},
"smiles": "CCOC=C(C(C)=O)C(=O)OCC",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "18032",
"routeId": "sa_693c6e2b1eb48c1b05c28884",
"moleculeId": "sa_fc692fb287cd071c73f79fa3",
"parentId": "18030",
"isLeaf": false,
"molecule": {
"id": "sa_fc692fb287cd071c73f79fa3",
"inchikey": "VQENUYDUSGXPHX-UHFFFAOYSA-N",
"smiles": "CCC1Cc2cc(OCc3ccccc3)c(OC)cc2C=N1"
},
"smiles": "CCC1Cc2cc(OCc3ccccc3)c(OC)cc2C=N1",
"reactionStepId": "sa_65a7e679da4d3b2953d2a4f6",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20160207914A9;0756;1908954\",\"rsmi\":\"O=[CH:21][NH:22][CH:3]([CH2:2][CH3:1])[CH2:4][c:5]1[cH:6][c:7]([O:8][CH2:9][c:10]2[cH:11][cH:12][cH:13][cH:14][cH:15]2)[c:16]([O:17][CH3:18])[cH:19][cH:20]1>CC#N.O=P(Cl)(Cl)Cl>[CH3:1][CH2:2][CH:3]1[CH2:4][c:5]2[cH:6][c:7]([O:8][CH2:9][c:10]3[cH:11][cH:12][cH:13][cH:14][cH:15]3)[c:16]([O:17][CH3:18])[cH:19][c:20]2[CH:21]=[N:22]1\"},\"mapped_reaction_smiles\":\"O=[CH:21][NH:22][CH:3]([CH2:2][CH3:1])[CH2:4][c:5]1[cH:6][c:7]([O:8][CH2:9][c:10]2[cH:11][cH:12][cH:13][cH:14][cH:15]2)[c:16]([O:17][CH3:18])[cH:19][cH:20]1>CC#N.O=P(Cl)(Cl)Cl>[CH3:1][CH2:2][CH:3]1[CH2:4][c:5]2[cH:6][c:7]([O:8][CH2:9][c:10]3[cH:11][cH:12][cH:13][cH:14][cH:15]3)[c:16]([O:17][CH3:18])[cH:19][c:20]2[CH:21]=[N:22]1\"}",
"reactionStep": {
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"reactionHash": "89cf1b1ac3c12071fe726bdefe66968a28155582a33022fe83630633ad5062bb"
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"children": [
{
"id": "18033",
"routeId": "sa_693c6e2b1eb48c1b05c28884",
"moleculeId": "sa_d495130a04ce822461fc878b",
"parentId": "18032",
"isLeaf": false,
"molecule": {
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"inchikey": "YBXCZLLMINEZLK-UHFFFAOYSA-N",
"smiles": "CCC(Cc1ccc(OC)c(OCc2ccccc2)c1)NC=O"
},
"smiles": "CCC(Cc1ccc(OC)c(OCc2ccccc2)c1)NC=O",
"reactionStepId": "sa_272d604dc62d3813ccf597d4",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20160207914A9;0754;1908953\",\"rsmi\":\"O[CH:22]=[O:23].[CH3:1][CH2:2][CH:3]([CH2:4][c:5]1[cH:6][c:7]([O:8][CH2:9][c:10]2[cH:11][cH:12][cH:13][cH:14][cH:15]2)[c:16]([O:17][CH3:18])[cH:19][cH:20]1)[NH2:21]>C1COCCO1>[CH3:1][CH2:2][CH:3]([CH2:4][c:5]1[cH:6][c:7]([O:8][CH2:9][c:10]2[cH:11][cH:12][cH:13][cH:14][cH:15]2)[c:16]([O:17][CH3:18])[cH:19][cH:20]1)[NH:21][CH:22]=[O:23]\"},\"mapped_reaction_smiles\":\"O[CH:22]=[O:23].[CH3:1][CH2:2][CH:3]([CH2:4][c:5]1[cH:6][c:7]([O:8][CH2:9][c:10]2[cH:11][cH:12][cH:13][cH:14][cH:15]2)[c:16]([O:17][CH3:18])[cH:19][cH:20]1)[NH2:21]>C1COCCO1>[CH3:1][CH2:2][CH:3]([CH2:4][c:5]1[cH:6][c:7]([O:8][CH2:9][c:10]2[cH:11][cH:12][cH:13][cH:14][cH:15]2)[c:16]([O:17][CH3:18])[cH:19][cH:20]1)[NH:21][CH:22]=[O:23]\"}",
"reactionStep": {
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"reactionHash": "1946f2a24ff071eac928c76df04cc4a0c1927e7a270097434415c65b14bfc8fc"
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"children": [
{
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"parentId": "18033",
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"molecule": {
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"inchikey": "BDAGIHXWWSANSR-UHFFFAOYSA-N",
"smiles": "O=CO"
},
"smiles": "O=CO",
"reactionStepId": null,
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"metadata": null,
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},
{
"id": "18035",
"routeId": "sa_693c6e2b1eb48c1b05c28884",
"moleculeId": "sa_e5f38c9f09a506c526bfede9",
"parentId": "18033",
"isLeaf": false,
"molecule": {
"id": "sa_e5f38c9f09a506c526bfede9",
"inchikey": "GTVMRWYSDHAPGE-UHFFFAOYSA-N",
"smiles": "CCC(N)Cc1ccc(OC)c(OCc2ccccc2)c1"
},
"smiles": "CCC(N)Cc1ccc(OC)c(OCc2ccccc2)c1",
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