Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(C)(C)OC(=O)CCCCc1cc2cc(-c3noc(C4Cc5ccccc5C4)n3)ccc2c(=O)n1-c1ccc(F)cc1
InChiKey
ROIUGQOYUCEWEW-UHFFFAOYSA-N
Route Signature
f228d4d59aba0689d70ab2ef3865de6bb4d2ff421abb2b25a087913413a1eaba
Synthesis route with 7 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_08697575214636d5c16133bc",
"signature": "f228d4d59aba0689d70ab2ef3865de6bb4d2ff421abb2b25a087913413a1eaba",
"contentHash": "3e9d3288b1caa5d3c29ba52600a2c9f4ded1bc21f977b85a6f1c0335d6802c37",
"length": 7,
"isConvergent": false
},
"target": {
"id": "sa_41966ac8d20e7dafa0e67aef",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-00584",
"moleculeId": "sa_d2ba2926e6319c923688ef2a",
"smiles": "CC(C)(C)OC(=O)CCCCc1cc2cc(-c3noc(C4Cc5ccccc5C4)n3)ccc2c(=O)n1-c1ccc(F)cc1",
"routeLength": 7,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_d2ba2926e6319c923688ef2a",
"inchikey": "ROIUGQOYUCEWEW-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)CCCCc1cc2cc(-c3noc(C4Cc5ccccc5C4)n3)ccc2c(=O)n1-c1ccc(F)cc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "13541",
"routeId": "sa_08697575214636d5c16133bc",
"moleculeId": "sa_d2ba2926e6319c923688ef2a",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_d2ba2926e6319c923688ef2a",
"inchikey": "ROIUGQOYUCEWEW-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)CCCCc1cc2cc(-c3noc(C4Cc5ccccc5C4)n3)ccc2c(=O)n1-c1ccc(F)cc1"
},
"smiles": "CC(C)(C)OC(=O)CCCCc1cc2cc(-c3noc(C4Cc5ccccc5C4)n3)ccc2c(=O)n1-c1ccc(F)cc1",
"reactionStepId": "sa_375a80b789e999b8c8b1e673",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20150353498A1;0342;1798023\",\"rsmi\":\"O=[C:20](O)[CH:21]1[CH2:22][c:23]2[cH:24][cH:25][cH:26][cH:27][c:28]2[CH2:29]1.[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[CH2:8][CH2:9][CH2:10][CH2:11][c:12]1[cH:13][c:14]2[cH:15][c:16]([C:17](=[N:18][OH:19])[NH2:30])[cH:31][cH:32][c:33]2[c:34](=[O:35])[n:36]1-[c:37]1[cH:38][cH:39][c:40]([F:41])[cH:42][cH:43]1>CN(C)C=O.O=C(n1ccnc1)n1ccnc1>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[CH2:8][CH2:9][CH2:10][CH2:11][c:12]1[cH:13][c:14]2[cH:15][c:16](-[c:17]3[n:18][o:19][c:20]([CH:21]4[CH2:22][c:23]5[cH:24][cH:25][cH:26][cH:27][c:28]5[CH2:29]4)[n:30]3)[cH:31][cH:32][c:33]2[c:34](=[O:35])[n:36]1-[c:37]1[cH:38][cH:39][c:40]([F:41])[cH:42][cH:43]1\"},\"mapped_reaction_smiles\":\"O=[C:20](O)[CH:21]1[CH2:22][c:23]2[cH:24][cH:25][cH:26][cH:27][c:28]2[CH2:29]1.[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[CH2:8][CH2:9][CH2:10][CH2:11][c:12]1[cH:13][c:14]2[cH:15][c:16]([C:17](=[N:18][OH:19])[NH2:30])[cH:31][cH:32][c:33]2[c:34](=[O:35])[n:36]1-[c:37]1[cH:38][cH:39][c:40]([F:41])[cH:42][cH:43]1>CN(C)C=O.O=C(n1ccnc1)n1ccnc1>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[CH2:8][CH2:9][CH2:10][CH2:11][c:12]1[cH:13][c:14]2[cH:15][c:16](-[c:17]3[n:18][o:19][c:20]([CH:21]4[CH2:22][c:23]5[cH:24][cH:25][cH:26][cH:27][c:28]5[CH2:29]4)[n:30]3)[cH:31][cH:32][c:33]2[c:34](=[O:35])[n:36]1-[c:37]1[cH:38][cH:39][c:40]([F:41])[cH:42][cH:43]1\"}",
"reactionStep": {
"id": "sa_375a80b789e999b8c8b1e673",
"reactionHash": "31e8bac30096a1263916d81bfc2d7578aa730ab55b5e21602e506a37d38aa001"
},
"children": [
{
"id": "13542",
"routeId": "sa_08697575214636d5c16133bc",
"moleculeId": "sa_8649b9c6f7d00df18f3c2a95",
"parentId": "13541",
"isLeaf": false,
"molecule": {
"id": "sa_8649b9c6f7d00df18f3c2a95",
"inchikey": "MHULOEDNKUSUKL-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)CCCCc1cc2cc(C(N)=NO)ccc2c(=O)n1-c1ccc(F)cc1"
},
"smiles": "CC(C)(C)OC(=O)CCCCc1cc2cc(C(N)=NO)ccc2c(=O)n1-c1ccc(F)cc1",
"reactionStepId": "sa_09d6935cef57f74cc137726e",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20150353498A1;0340;1798022\",\"rsmi\":\"[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[CH2:8][CH2:9][CH2:10][CH2:11][c:12]1[cH:13][c:14]2[cH:15][c:16]([C:17]#[N:18])[cH:21][cH:22][c:23]2[c:24](=[O:25])[n:26]1-[c:27]1[cH:28][cH:29][c:30]([F:31])[cH:32][cH:33]1.[NH2:19][OH:20]>CO.Cl.ClCCl.O=C(O)O.[K+].[K+]>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[CH2:8][CH2:9][CH2:10][CH2:11][c:12]1[cH:13][c:14]2[cH:15][c:16]([C:17]([NH2:18])=[N:19][OH:20])[cH:21][cH:22][c:23]2[c:24](=[O:25])[n:26]1-[c:27]1[cH:28][cH:29][c:30]([F:31])[cH:32][cH:33]1\"},\"mapped_reaction_smiles\":\"[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[CH2:8][CH2:9][CH2:10][CH2:11][c:12]1[cH:13][c:14]2[cH:15][c:16]([C:17]#[N:18])[cH:21][cH:22][c:23]2[c:24](=[O:25])[n:26]1-[c:27]1[cH:28][cH:29][c:30]([F:31])[cH:32][cH:33]1.[NH2:19][OH:20]>CO.Cl.ClCCl.O=C(O)O.[K+].[K+]>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[CH2:8][CH2:9][CH2:10][CH2:11][c:12]1[cH:13][c:14]2[cH:15][c:16]([C:17]([NH2:18])=[N:19][OH:20])[cH:21][cH:22][c:23]2[c:24](=[O:25])[n:26]1-[c:27]1[cH:28][cH:29][c:30]([F:31])[cH:32][cH:33]1\"}",
"reactionStep": {
"id": "sa_09d6935cef57f74cc137726e",
"reactionHash": "7ba595eec266f13ed344b623de87da581ee7344e338f07f39fbb6c5980d9aa64"
},
"children": [
{
"id": "13543",
"routeId": "sa_08697575214636d5c16133bc",
"moleculeId": "sa_04a18e3f07bde82ca29399ee",
"parentId": "13542",
"isLeaf": true,
"molecule": {
"id": "sa_04a18e3f07bde82ca29399ee",
"inchikey": "AVXURJPOCDRRFD-UHFFFAOYSA-N",
"smiles": "NO"
},
"smiles": "NO",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "13544",
"routeId": "sa_08697575214636d5c16133bc",
"moleculeId": "sa_25aab0cc178ea3c47e55a6cd",
"parentId": "13542",
"isLeaf": false,
"molecule": {
"id": "sa_25aab0cc178ea3c47e55a6cd",
"inchikey": "CYWDIYMHFBFANW-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)CCCCc1cc2cc(C#N)ccc2c(=O)n1-c1ccc(F)cc1"
},
"smiles": "CC(C)(C)OC(=O)CCCCc1cc2cc(C#N)ccc2c(=O)n1-c1ccc(F)cc1",
"reactionStepId": "sa_25599ee1ff633667b3b10be0",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20150353498A1;0338;1798021\",\"rsmi\":\"O[N:18]=[CH:17][c:16]1[cH:15][c:14]2[cH:13][c:12]([CH2:11][CH2:10][CH2:9][CH2:8][C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[n:24](-[c:25]3[cH:26][cH:27][c:28]([F:29])[cH:30][cH:31]3)[c:22](=[O:23])[c:21]2[cH:20][cH:19]1>CCOC(C)=O.Cc1ccccc1.ClCCCl.O=C(C(=O)n1ccnc1)n1ccnc1>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[CH2:8][CH2:9][CH2:10][CH2:11][c:12]1[cH:13][c:14]2[cH:15][c:16]([C:17]#[N:18])[cH:19][cH:20][c:21]2[c:22](=[O:23])[n:24]1-[c:25]1[cH:26][cH:27][c:28]([F:29])[cH:30][cH:31]1\"},\"mapped_reaction_smiles\":\"O[N:18]=[CH:17][c:16]1[cH:15][c:14]2[cH:13][c:12]([CH2:11][CH2:10][CH2:9][CH2:8][C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[n:24](-[c:25]3[cH:26][cH:27][c:28]([F:29])[cH:30][cH:31]3)[c:22](=[O:23])[c:21]2[cH:20][cH:19]1>CCOC(C)=O.Cc1ccccc1.ClCCCl.O=C(C(=O)n1ccnc1)n1ccnc1>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[CH2:8][CH2:9][CH2:10][CH2:11][c:12]1[cH:13][c:14]2[cH:15][c:16]([C:17]#[N:18])[cH:19][cH:20][c:21]2[c:22](=[O:23])[n:24]1-[c:25]1[cH:26][cH:27][c:28]([F:29])[cH:30][cH:31]1\"}",
"reactionStep": {
"id": "sa_25599ee1ff633667b3b10be0",
"reactionHash": "b487bb1aba092190ae12539ebcd50f240833338e55edfdb974ac950597769c6d"
},
"children": [
{
"id": "13545",
"routeId": "sa_08697575214636d5c16133bc",
"moleculeId": "sa_02e7e1aba27396274096e05d",
"parentId": "13544",
"isLeaf": false,
"molecule": {
"id": "sa_02e7e1aba27396274096e05d",
"inchikey": "XHMVEFJBQOXKRI-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)CCCCc1cc2cc(C=NO)ccc2c(=O)n1-c1ccc(F)cc1"
},
"smiles": "CC(C)(C)OC(=O)CCCCc1cc2cc(C=NO)ccc2c(=O)n1-c1ccc(F)cc1",
"reactionStepId": "sa_c4b7b3c9fc4036fa7778bf95",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20150353498A1;0328;1798017\",\"rsmi\":\"O=[CH:17][c:16]1[cH:15][c:14]2[cH:13][c:12]([CH2:11][CH2:10][CH2:9][CH2:8][C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[n:25](-[c:26]3[cH:27][cH:28][c:29]([F:30])[cH:31][cH:32]3)[c:23](=[O:24])[c:22]2[cH:21][cH:20]1.[NH2:18][OH:19]>CC(=O)O.CCO.Cl.ClCCl.[Na+]>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[CH2:8][CH2:9][CH2:10][CH2:11][c:12]1[cH:13][c:14]2[cH:15][c:16]([CH:17]=[N:18][OH:19])[cH:20][cH:21][c:22]2[c:23](=[O:24])[n:25]1-[c:26]1[cH:27][cH:28][c:29]([F:30])[cH:31][cH:32]1\"},\"mapped_reaction_smiles\":\"O=[CH:17][c:16]1[cH:15][c:14]2[cH:13][c:12]([CH2:11][CH2:10][CH2:9][CH2:8][C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[n:25](-[c:26]3[cH:27][cH:28][c:29]([F:30])[cH:31][cH:32]3)[c:23](=[O:24])[c:22]2[cH:21][cH:20]1.[NH2:18][OH:19]>CC(=O)O.CCO.Cl.ClCCl.[Na+]>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[CH2:8][CH2:9][CH2:10][CH2:11][c:12]1[cH:13][c:14]2[cH:15][c:16]([CH:17]=[N:18][OH:19])[cH:20][cH:21][c:22]2[c:23](=[O:24])[n:25]1-[c:26]1[cH:27][cH:28][c:29]([F:30])[cH:31][cH:32]1\"}",
"reactionStep": {
"id": "sa_c4b7b3c9fc4036fa7778bf95",
"reactionHash": "dd8ff320bbfd4f91189fdb02d1c14a46806c3c53370740942c785b54b9501747"
},
"children": [
{
"id": "13546",
"routeId": "sa_08697575214636d5c16133bc",
"moleculeId": "sa_04a18e3f07bde82ca29399ee",
"parentId": "13545",
"isLeaf": true,
"molecule": {
"id": "sa_04a18e3f07bde82ca29399ee",
"inchikey": "AVXURJPOCDRRFD-UHFFFAOYSA-N",
"smiles": "NO"
},
"smiles": "NO",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "13547",
"routeId": "sa_08697575214636d5c16133bc",
"moleculeId": "sa_cf445b159e185c30a5862fc3",
"parentId": "13545",
"isLeaf": false,
"molecule": {
"id": "sa_cf445b159e185c30a5862fc3",
"inchikey": "FDXPNIZCGTTXOR-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)CCCCc1cc2cc(C=O)ccc2c(=O)n1-c1ccc(F)cc1"
},
"smiles": "CC(C)(C)OC(=O)CCCCc1cc2cc(C=O)ccc2c(=O)n1-c1ccc(F)cc1",
"reactionStepId": "sa_268d77f2b9ad5c913d2ec89a",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20150353498A1;0326;1798016\",\"rsmi\":\"[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[CH2:8][CH2:9][CH2:10][CH2:11][c:12]1[cH:13][c:14]2[cH:15][c:16]([CH2:17][OH:18])[cH:19][cH:20][c:21]2[c:22](=[O:23])[n:24]1-[c:25]1[cH:26][cH:27][c:28]([F:29])[cH:30][cH:31]1>CC(=O)OI1(OC(C)=O)(OC(C)=O)OC(=O)c2ccccc21.ClCCl.O=S(O)(O)=S.[Na+].[Na+]>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[CH2:8][CH2:9][CH2:10][CH2:11][c:12]1[cH:13][c:14]2[cH:15][c:16]([CH:17]=[O:18])[cH:19][cH:20][c:21]2[c:22](=[O:23])[n:24]1-[c:25]1[cH:26][cH:27][c:28]([F:29])[cH:30][cH:31]1\"},\"mapped_reaction_smiles\":\"[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[CH2:8][CH2:9][CH2:10][CH2:11][c:12]1[cH:13][c:14]2[cH:15][c:16]([CH2:17][OH:18])[cH:19][cH:20][c:21]2[c:22](=[O:23])[n:24]1-[c:25]1[cH:26][cH:27][c:28]([F:29])[cH:30][cH:31]1>CC(=O)OI1(OC(C)=O)(OC(C)=O)OC(=O)c2ccccc21.ClCCl.O=S(O)(O)=S.[Na+].[Na+]>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[CH2:8][CH2:9][CH2:10][CH2:11][c:12]1[cH:13][c:14]2[cH:15][c:16]([CH:17]=[O:18])[cH:19][cH:20][c:21]2[c:22](=[O:23])[n:24]1-[c:25]1[cH:26][cH:27][c:28]([F:29])[cH:30][cH:31]1\"}",
"reactionStep": {
"id": "sa_268d77f2b9ad5c913d2ec89a",
"reactionHash": "8887763c1d008aebd5d412ffcb235865d1464710c244c4d95cc0b1e3388bda05"
},
"children": [
{
"id": "13548",
"routeId": "sa_08697575214636d5c16133bc",
"moleculeId": "sa_d7c945aef986280c6d65779f",
"parentId": "13547",
"isLeaf": false,
"molecule": {
"id": "sa_d7c945aef986280c6d65779f",
"inchikey": "QRSLAYWQCXPZSF-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)CCCCc1cc2cc(CO)ccc2c(=O)n1-c1ccc(F)cc1"
},
"smiles": "CC(C)(C)OC(=O)CCCCc1cc2cc(CO)ccc2c(=O)n1-c1ccc(F)cc1",
"reactionStepId": "sa_6f5e3496fc1f20e0522bc3ec",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20150353498A1;0324;1798015\",\"rsmi\":\"O=[C:17]([c:16]1[cH:15][c:14]2[cH:13][c:12]([CH2:11][CH2:10][CH2:9][CH2:8][C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[n:24](-[c:25]3[cH:26][cH:27][c:28]([F:29])[cH:30][cH:31]3)[c:22](=[O:23])[c:21]2[cH:20][cH:19]1)[OH:18]>CC(C)COC(=O)Cl.CCN(C(C)C)C(C)C.CO.ClCCl.B.[Na+]>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[CH2:8][CH2:9][CH2:10][CH2:11][c:12]1[cH:13][c:14]2[cH:15][c:16]([CH2:17][OH:18])[cH:19][cH:20][c:21]2[c:22](=[O:23])[n:24]1-[c:25]1[cH:26][cH:27][c:28]([F:29])[cH:30][cH:31]1\"},\"mapped_reaction_smiles\":\"O=[C:17]([c:16]1[cH:15][c:14]2[cH:13][c:12]([CH2:11][CH2:10][CH2:9][CH2:8][C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[n:24](-[c:25]3[cH:26][cH:27][c:28]([F:29])[cH:30][cH:31]3)[c:22](=[O:23])[c:21]2[cH:20][cH:19]1)[OH:18]>CC(C)COC(=O)Cl.CCN(C(C)C)C(C)C.CO.ClCCl.B.[Na+]>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[CH2:8][CH2:9][CH2:10][CH2:11][c:12]1[cH:13][c:14]2[cH:15][c:16]([CH2:17][OH:18])[cH:19][cH:20][c:21]2[c:22](=[O:23])[n:24]1-[c:25]1[cH:26][cH:27][c:28]([F:29])[cH:30][cH:31]1\"}",
"reactionStep": {
"id": "sa_6f5e3496fc1f20e0522bc3ec",
"reactionHash": "39194341de80581fb2dcbf300ea0ccea82e9557bfbf637bcd795099a0ac8b372"
},
"children": [
{
"id": "13549",
"routeId": "sa_08697575214636d5c16133bc",
"moleculeId": "sa_0810a82911f89d2a736381b1",
"parentId": "13548",
"isLeaf": false,
"molecule": {
"id": "sa_0810a82911f89d2a736381b1",
"inchikey": "HPVIIZHLUWPHJB-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)CCCCc1cc2cc(C(=O)O)ccc2c(=O)n1-c1ccc(F)cc1"
},
"smiles": "CC(C)(C)OC(=O)CCCCc1cc2cc(C(=O)O)ccc2c(=O)n1-c1ccc(F)cc1",
"reactionStepId": "sa_4e587b8abaacc578141de7ee",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20150353498A1;0316;1798012\",\"rsmi\":\"C[O:19][C:17]([c:16]1[cH:15][c:14]2[cH:13][c:12]([CH2:11][CH2:10][CH2:9][CH2:8][C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[n:25](-[c:26]3[cH:27][cH:28][c:29]([F:30])[cH:31][cH:32]3)[c:23](=[O:24])[c:22]2[cH:21][cH:20]1)=[O:18]>C1CCOC1.CCOCC.CO.O.O.[Li]O>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[CH2:8][CH2:9][CH2:10][CH2:11][c:12]1[cH:13][c:14]2[cH:15][c:16]([C:17](=[O:18])[OH:19])[cH:20][cH:21][c:22]2[c:23](=[O:24])[n:25]1-[c:26]1[cH:27][cH:28][c:29]([F:30])[cH:31][cH:32]1\"},\"mapped_reaction_smiles\":\"C[O:19][C:17]([c:16]1[cH:15][c:14]2[cH:13][c:12]([CH2:11][CH2:10][CH2:9][CH2:8][C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[n:25](-[c:26]3[cH:27][cH:28][c:29]([F:30])[cH:31][cH:32]3)[c:23](=[O:24])[c:22]2[cH:21][cH:20]1)=[O:18]>C1CCOC1.CCOCC.CO.O.O.[Li]O>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[CH2:8][CH2:9][CH2:10][CH2:11][c:12]1[cH:13][c:14]2[cH:15][c:16]([C:17](=[O:18])[OH:19])[cH:20][cH:21][c:22]2[c:23](=[O:24])[n:25]1-[c:26]1[cH:27][cH:28][c:29]([F:30])[cH:31][cH:32]1\"}",
"reactionStep": {
"id": "sa_4e587b8abaacc578141de7ee",
"reactionHash": "552b235bef9c37b9c821dc0b0af36477c792b2b7531ab52bf60d81bc730af6ea"
},
"children": [
{
"id": "13550",
"routeId": "sa_08697575214636d5c16133bc",
"moleculeId": "sa_db39c80fbd7d7b58da176f29",
"parentId": "13549",
"isLeaf": true,
"molecule": {
"id": "sa_db39c80fbd7d7b58da176f29",
"inchikey": "KHFNHZDVNFXIDM-UHFFFAOYSA-N",
"smiles": "COC(=O)c1ccc2c(=O)n(-c3ccc(F)cc3)c(CCCCC(=O)OC(C)(C)C)cc2c1"
},
"smiles": "COC(=O)c1ccc2c(=O)n(-c3ccc(F)cc3)c(CCCCC(=O)OC(C)(C)C)cc2c1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
]
}
]
}
]
},
{
"id": "13551",
"routeId": "sa_08697575214636d5c16133bc",
"moleculeId": "sa_5078b0014f1f927f9c17e106",
"parentId": "13541",
"isLeaf": true,
"molecule": {
"id": "sa_5078b0014f1f927f9c17e106",
"inchikey": "XUDCMQBOWOLYCF-UHFFFAOYSA-N",
"smiles": "O=C(O)C1Cc2ccccc2C1"
},
"smiles": "O=C(O)C1Cc2ccccc2C1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
}