Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CCN(Cc1cc(NS(C)(=O)=O)ccc1-c1cc(CC(=O)O)ccc1OC)C(=O)OCc1ccccc1
InChiKey
LSZBZQRRTPPLDC-UHFFFAOYSA-N
Route Signature
87ebb58020a998ed080a797cc5e92948e8996fbba36d2a50f84220526a0b2abd
Synthesis route with 8 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_8ad7f71b5b2edc2d84ef42d5",
"signature": "87ebb58020a998ed080a797cc5e92948e8996fbba36d2a50f84220526a0b2abd",
"contentHash": "23526f2e7b74ac087f39426e8ada5325ab9fe3171e62013d168926c8b9b2d482",
"length": 8,
"isConvergent": false
},
"target": {
"id": "sa_9f0b4a9c5aa343d193b744eb",
"benchmarkSetId": "a82783729b577c36f2e09a2b6fdd55ae9542aed5546571d67ef9cb74dc21f70a",
"targetId": "n1-00121",
"moleculeId": "sa_304ebd66074ef8dc07fbbc01",
"smiles": "CCN(Cc1cc(NS(C)(=O)=O)ccc1-c1cc(CC(=O)O)ccc1OC)C(=O)OCc1ccccc1",
"routeLength": 8,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_304ebd66074ef8dc07fbbc01",
"inchikey": "LSZBZQRRTPPLDC-UHFFFAOYSA-N",
"smiles": "CCN(Cc1cc(NS(C)(=O)=O)ccc1-c1cc(CC(=O)O)ccc1OC)C(=O)OCc1ccccc1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "17083",
"routeId": "sa_8ad7f71b5b2edc2d84ef42d5",
"moleculeId": "sa_304ebd66074ef8dc07fbbc01",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_304ebd66074ef8dc07fbbc01",
"inchikey": "LSZBZQRRTPPLDC-UHFFFAOYSA-N",
"smiles": "CCN(Cc1cc(NS(C)(=O)=O)ccc1-c1cc(CC(=O)O)ccc1OC)C(=O)OCc1ccccc1"
},
"smiles": "CCN(Cc1cc(NS(C)(=O)=O)ccc1-c1cc(CC(=O)O)ccc1OC)C(=O)OCc1ccccc1",
"reactionStepId": "sa_d4999ca2ea5272aed9a0afb9",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20110098352A1;0211;1044679\",\"rsmi\":\"CC[O:13][C:11]([CH2:10][c:9]1[cH:8][c:7](-[c:6]2[c:5]([CH2:4][N:3]([CH2:2][CH3:1])[C:28](=[O:29])[O:30][CH2:31][c:32]3[cH:33][cH:34][cH:35][cH:36][cH:37]3)[cH:27][c:21]([NH:22][S:23]([CH3:24])(=[O:25])=[O:26])[cH:20][cH:19]2)[c:16]([O:17][CH3:18])[cH:15][cH:14]1)=[O:12]>[Li+].O>[CH3:1][CH2:2][N:3]([CH2:4][c:5]1[c:6](-[c:7]2[cH:8][c:9]([CH2:10][C:11](=[O:12])[OH:13])[cH:14][cH:15][c:16]2[O:17][CH3:18])[cH:19][cH:20][c:21]([NH:22][S:23]([CH3:24])(=[O:25])=[O:26])[cH:27]1)[C:28](=[O:29])[O:30][CH2:31][c:32]1[cH:33][cH:34][cH:35][cH:36][cH:37]1\"},\"mapped_reaction_smiles\":\"CC[O:13][C:11]([CH2:10][c:9]1[cH:8][c:7](-[c:6]2[c:5]([CH2:4][N:3]([CH2:2][CH3:1])[C:28](=[O:29])[O:30][CH2:31][c:32]3[cH:33][cH:34][cH:35][cH:36][cH:37]3)[cH:27][c:21]([NH:22][S:23]([CH3:24])(=[O:25])=[O:26])[cH:20][cH:19]2)[c:16]([O:17][CH3:18])[cH:15][cH:14]1)=[O:12]>[Li+].O>[CH3:1][CH2:2][N:3]([CH2:4][c:5]1[c:6](-[c:7]2[cH:8][c:9]([CH2:10][C:11](=[O:12])[OH:13])[cH:14][cH:15][c:16]2[O:17][CH3:18])[cH:19][cH:20][c:21]([NH:22][S:23]([CH3:24])(=[O:25])=[O:26])[cH:27]1)[C:28](=[O:29])[O:30][CH2:31][c:32]1[cH:33][cH:34][cH:35][cH:36][cH:37]1\"}",
"reactionStep": {
"id": "sa_d4999ca2ea5272aed9a0afb9",
"reactionHash": "8204a28f8a04b8639dc809ccade992cd5659ea0b6e7c9901027422e30c3b4184"
},
"children": [
{
"id": "17084",
"routeId": "sa_8ad7f71b5b2edc2d84ef42d5",
"moleculeId": "sa_656be4a0bc65e434cb8ee515",
"parentId": "17083",
"isLeaf": false,
"molecule": {
"id": "sa_656be4a0bc65e434cb8ee515",
"inchikey": "PQULOCOWXKVQDV-UHFFFAOYSA-N",
"smiles": "CCOC(=O)Cc1ccc(OC)c(-c2ccc(NS(C)(=O)=O)cc2CN(CC)C(=O)OCc2ccccc2)c1"
},
"smiles": "CCOC(=O)Cc1ccc(OC)c(-c2ccc(NS(C)(=O)=O)cc2CN(CC)C(=O)OCc2ccccc2)c1",
"reactionStepId": "sa_f958269e077c59cfe0eb26c2",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20110098352A1;0211;1044678\",\"rsmi\":\"Cl[S:33]([CH3:34])(=[O:35])=[O:36].[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][c:7]1[cH:8][cH:9][c:10]([O:11][CH3:12])[c:13](-[c:14]2[c:15]([CH2:16][N:17]([CH2:18][CH3:19])[C:20](=[O:21])[O:22][CH2:23][c:24]3[cH:25][cH:26][cH:27][cH:28][cH:29]3)[cH:30][c:31]([NH2:32])[cH:37][cH:38]2)[cH:39]1>CCN(CC)CC.ClCCl>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][c:7]1[cH:8][cH:9][c:10]([O:11][CH3:12])[c:13](-[c:14]2[c:15]([CH2:16][N:17]([CH2:18][CH3:19])[C:20](=[O:21])[O:22][CH2:23][c:24]3[cH:25][cH:26][cH:27][cH:28][cH:29]3)[cH:30][c:31]([NH:32][S:33]([CH3:34])(=[O:35])=[O:36])[cH:37][cH:38]2)[cH:39]1\"},\"mapped_reaction_smiles\":\"Cl[S:33]([CH3:34])(=[O:35])=[O:36].[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][c:7]1[cH:8][cH:9][c:10]([O:11][CH3:12])[c:13](-[c:14]2[c:15]([CH2:16][N:17]([CH2:18][CH3:19])[C:20](=[O:21])[O:22][CH2:23][c:24]3[cH:25][cH:26][cH:27][cH:28][cH:29]3)[cH:30][c:31]([NH2:32])[cH:37][cH:38]2)[cH:39]1>CCN(CC)CC.ClCCl>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][c:7]1[cH:8][cH:9][c:10]([O:11][CH3:12])[c:13](-[c:14]2[c:15]([CH2:16][N:17]([CH2:18][CH3:19])[C:20](=[O:21])[O:22][CH2:23][c:24]3[cH:25][cH:26][cH:27][cH:28][cH:29]3)[cH:30][c:31]([NH:32][S:33]([CH3:34])(=[O:35])=[O:36])[cH:37][cH:38]2)[cH:39]1\"}",
"reactionStep": {
"id": "sa_f958269e077c59cfe0eb26c2",
"reactionHash": "ba69dac94d8f85c72da80b219e6d7b9966be65b493421b7a043acff4a4c4d0d1"
},
"children": [
{
"id": "17085",
"routeId": "sa_8ad7f71b5b2edc2d84ef42d5",
"moleculeId": "sa_d2a31ea58046b00856f61ca5",
"parentId": "17084",
"isLeaf": true,
"molecule": {
"id": "sa_d2a31ea58046b00856f61ca5",
"inchikey": "QARBMVPHQWIHKH-UHFFFAOYSA-N",
"smiles": "CS(=O)(=O)Cl"
},
"smiles": "CS(=O)(=O)Cl",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "17086",
"routeId": "sa_8ad7f71b5b2edc2d84ef42d5",
"moleculeId": "sa_624e3151bbbdf49f9b96c11c",
"parentId": "17084",
"isLeaf": false,
"molecule": {
"id": "sa_624e3151bbbdf49f9b96c11c",
"inchikey": "WEYSLOWQYNOMCX-UHFFFAOYSA-N",
"smiles": "CCOC(=O)Cc1ccc(OC)c(-c2ccc(N)cc2CN(CC)C(=O)OCc2ccccc2)c1"
},
"smiles": "CCOC(=O)Cc1ccc(OC)c(-c2ccc(N)cc2CN(CC)C(=O)OCc2ccccc2)c1",
"reactionStepId": "sa_3e337d0114204233a909fd68",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20110098352A1;0210;1044677\",\"rsmi\":\"O=[N+:32]([O-])[c:31]1[cH:30][c:15]([CH2:16][N:17]([CH2:18][CH3:19])[C:20](=[O:21])[O:22][CH2:23][c:24]2[cH:25][cH:26][cH:27][cH:28][cH:29]2)[c:14](-[c:13]2[c:10]([O:11][CH3:12])[cH:9][cH:8][c:7]([CH2:6][C:4]([O:3][CH2:2][CH3:1])=[O:5])[cH:35]2)[cH:34][cH:33]1>CCO.CCOC(C)=O.Cl.Cl[Sn]Cl>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][c:7]1[cH:8][cH:9][c:10]([O:11][CH3:12])[c:13](-[c:14]2[c:15]([CH2:16][N:17]([CH2:18][CH3:19])[C:20](=[O:21])[O:22][CH2:23][c:24]3[cH:25][cH:26][cH:27][cH:28][cH:29]3)[cH:30][c:31]([NH2:32])[cH:33][cH:34]2)[cH:35]1\"},\"mapped_reaction_smiles\":\"O=[N+:32]([O-])[c:31]1[cH:30][c:15]([CH2:16][N:17]([CH2:18][CH3:19])[C:20](=[O:21])[O:22][CH2:23][c:24]2[cH:25][cH:26][cH:27][cH:28][cH:29]2)[c:14](-[c:13]2[c:10]([O:11][CH3:12])[cH:9][cH:8][c:7]([CH2:6][C:4]([O:3][CH2:2][CH3:1])=[O:5])[cH:35]2)[cH:34][cH:33]1>CCO.CCOC(C)=O.Cl.Cl[Sn]Cl>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][c:7]1[cH:8][cH:9][c:10]([O:11][CH3:12])[c:13](-[c:14]2[c:15]([CH2:16][N:17]([CH2:18][CH3:19])[C:20](=[O:21])[O:22][CH2:23][c:24]3[cH:25][cH:26][cH:27][cH:28][cH:29]3)[cH:30][c:31]([NH2:32])[cH:33][cH:34]2)[cH:35]1\"}",
"reactionStep": {
"id": "sa_3e337d0114204233a909fd68",
"reactionHash": "4181c08d90e15b40ee620c017faf4362cc710f59496e7edcf7f7b371e604a1ee"
},
"children": [
{
"id": "17087",
"routeId": "sa_8ad7f71b5b2edc2d84ef42d5",
"moleculeId": "sa_2473f686272ad7582802c118",
"parentId": "17086",
"isLeaf": false,
"molecule": {
"id": "sa_2473f686272ad7582802c118",
"inchikey": "MCTZCAUYOKRUHG-UHFFFAOYSA-N",
"smiles": "CCOC(=O)Cc1ccc(OC)c(-c2ccc([N+](=O)[O-])cc2CN(CC)C(=O)OCc2ccccc2)c1"
},
"smiles": "CCOC(=O)Cc1ccc(OC)c(-c2ccc([N+](=O)[O-])cc2CN(CC)C(=O)OCc2ccccc2)c1",
"reactionStepId": "sa_10b93cc7edb70de5bc020655",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20110098352A1;0209;1044676\",\"rsmi\":\"Cl[C:20](=[O:21])[O:22][CH2:23][c:24]1[cH:25][cH:26][cH:27][cH:28][cH:29]1.[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][c:7]1[cH:8][cH:9][c:10]([O:11][CH3:12])[c:13](-[c:14]2[c:15]([CH2:16][NH:17][CH2:18][CH3:19])[cH:30][c:31]([N+:32](=[O:33])[O-:34])[cH:35][cH:36]2)[cH:37]1>>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][c:7]1[cH:8][cH:9][c:10]([O:11][CH3:12])[c:13](-[c:14]2[c:15]([CH2:16][N:17]([CH2:18][CH3:19])[C:20](=[O:21])[O:22][CH2:23][c:24]3[cH:25][cH:26][cH:27][cH:28][cH:29]3)[cH:30][c:31]([N+:32](=[O:33])[O-:34])[cH:35][cH:36]2)[cH:37]1\"},\"mapped_reaction_smiles\":\"Cl[C:20](=[O:21])[O:22][CH2:23][c:24]1[cH:25][cH:26][cH:27][cH:28][cH:29]1.[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][c:7]1[cH:8][cH:9][c:10]([O:11][CH3:12])[c:13](-[c:14]2[c:15]([CH2:16][NH:17][CH2:18][CH3:19])[cH:30][c:31]([N+:32](=[O:33])[O-:34])[cH:35][cH:36]2)[cH:37]1>>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][c:7]1[cH:8][cH:9][c:10]([O:11][CH3:12])[c:13](-[c:14]2[c:15]([CH2:16][N:17]([CH2:18][CH3:19])[C:20](=[O:21])[O:22][CH2:23][c:24]3[cH:25][cH:26][cH:27][cH:28][cH:29]3)[cH:30][c:31]([N+:32](=[O:33])[O-:34])[cH:35][cH:36]2)[cH:37]1\"}",
"reactionStep": {
"id": "sa_10b93cc7edb70de5bc020655",
"reactionHash": "b512651ccd11f1f55baa144e481ba8082e9dae0f138e1d00995719b2934bfe5f"
},
"children": [
{
"id": "17088",
"routeId": "sa_8ad7f71b5b2edc2d84ef42d5",
"moleculeId": "sa_1514403cfb4a58c3c6f69a71",
"parentId": "17087",
"isLeaf": true,
"molecule": {
"id": "sa_1514403cfb4a58c3c6f69a71",
"inchikey": "HSDAJNMJOMSNEV-UHFFFAOYSA-N",
"smiles": "O=C(Cl)OCc1ccccc1"
},
"smiles": "O=C(Cl)OCc1ccccc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "17089",
"routeId": "sa_8ad7f71b5b2edc2d84ef42d5",
"moleculeId": "sa_4e0d382f2c0d7a76396fd46c",
"parentId": "17087",
"isLeaf": false,
"molecule": {
"id": "sa_4e0d382f2c0d7a76396fd46c",
"inchikey": "LVKKYMFNZCANAD-UHFFFAOYSA-N",
"smiles": "CCNCc1cc([N+](=O)[O-])ccc1-c1cc(CC(=O)OCC)ccc1OC"
},
"smiles": "CCNCc1cc([N+](=O)[O-])ccc1-c1cc(CC(=O)OCC)ccc1OC",
"reactionStepId": "sa_cdc19ce185abf9d54c1faec9",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20110098352A1;0208;1044675\",\"rsmi\":\"O=[CH:4][c:5]1[c:6](-[c:7]2[cH:8][c:9]([CH2:10][C:11](=[O:12])[O:13][CH2:14][CH3:15])[cH:16][cH:17][c:18]2[O:19][CH3:20])[cH:21][cH:22][c:23]([N+:24](=[O:25])[O-:26])[cH:27]1.[CH3:1][CH2:2][NH2:3]>>[CH3:1][CH2:2][NH:3][CH2:4][c:5]1[c:6](-[c:7]2[cH:8][c:9]([CH2:10][C:11](=[O:12])[O:13][CH2:14][CH3:15])[cH:16][cH:17][c:18]2[O:19][CH3:20])[cH:21][cH:22][c:23]([N+:24](=[O:25])[O-:26])[cH:27]1\"},\"mapped_reaction_smiles\":\"O=[CH:4][c:5]1[c:6](-[c:7]2[cH:8][c:9]([CH2:10][C:11](=[O:12])[O:13][CH2:14][CH3:15])[cH:16][cH:17][c:18]2[O:19][CH3:20])[cH:21][cH:22][c:23]([N+:24](=[O:25])[O-:26])[cH:27]1.[CH3:1][CH2:2][NH2:3]>>[CH3:1][CH2:2][NH:3][CH2:4][c:5]1[c:6](-[c:7]2[cH:8][c:9]([CH2:10][C:11](=[O:12])[O:13][CH2:14][CH3:15])[cH:16][cH:17][c:18]2[O:19][CH3:20])[cH:21][cH:22][c:23]([N+:24](=[O:25])[O-:26])[cH:27]1\"}",
"reactionStep": {
"id": "sa_cdc19ce185abf9d54c1faec9",
"reactionHash": "cbcf4eeae7a410c35a524d1ba64a2a7ef611509d6b23b4fbc01fcc181b77e5b6"
},
"children": [
{
"id": "17090",
"routeId": "sa_8ad7f71b5b2edc2d84ef42d5",
"moleculeId": "sa_19ca289b4d64f88c66ad58fd",
"parentId": "17089",
"isLeaf": false,
"molecule": {
"id": "sa_19ca289b4d64f88c66ad58fd",
"inchikey": "BABVCFCBROODAD-UHFFFAOYSA-N",
"smiles": "CCOC(=O)Cc1ccc(OC)c(-c2ccc([N+](=O)[O-])cc2C=O)c1"
},
"smiles": "CCOC(=O)Cc1ccc(OC)c(-c2ccc([N+](=O)[O-])cc2C=O)c1",
"reactionStepId": "sa_989ce1d27f28d976ab217444",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20110098352A1;0207;1044674\",\"rsmi\":\"Br[c:14]1[c:15]([CH:16]=[O:17])[cH:18][c:19]([N+:20](=[O:21])[O-:22])[cH:23][cH:24]1.CC1(C)OB([c:13]2[c:10]([O:11][CH3:12])[cH:9][cH:8][c:7]([CH2:6][C:4]([O:3][CH2:2][CH3:1])=[O:5])[cH:25]2)OC1(C)C>>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][c:7]1[cH:8][cH:9][c:10]([O:11][CH3:12])[c:13](-[c:14]2[c:15]([CH:16]=[O:17])[cH:18][c:19]([N+:20](=[O:21])[O-:22])[cH:23][cH:24]2)[cH:25]1\"},\"mapped_reaction_smiles\":\"Br[c:14]1[c:15]([CH:16]=[O:17])[cH:18][c:19]([N+:20](=[O:21])[O-:22])[cH:23][cH:24]1.CC1(C)OB([c:13]2[c:10]([O:11][CH3:12])[cH:9][cH:8][c:7]([CH2:6][C:4]([O:3][CH2:2][CH3:1])=[O:5])[cH:25]2)OC1(C)C>>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][c:7]1[cH:8][cH:9][c:10]([O:11][CH3:12])[c:13](-[c:14]2[c:15]([CH:16]=[O:17])[cH:18][c:19]([N+:20](=[O:21])[O-:22])[cH:23][cH:24]2)[cH:25]1\"}",
"reactionStep": {
"id": "sa_989ce1d27f28d976ab217444",
"reactionHash": "f990555af9b87b2f7e4ccefd47f55b44decf1ad05f6aa2acfeeb440e692a6d1d"
},
"children": [
{
"id": "17091",
"routeId": "sa_8ad7f71b5b2edc2d84ef42d5",
"moleculeId": "sa_25f2a73c11ad6adaf0693267",
"parentId": "17090",
"isLeaf": true,
"molecule": {
"id": "sa_25f2a73c11ad6adaf0693267",
"inchikey": "LJASZNNBVOTAAN-UHFFFAOYSA-N",
"smiles": "O=Cc1cc([N+](=O)[O-])ccc1Br"
},
"smiles": "O=Cc1cc([N+](=O)[O-])ccc1Br",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "17092",
"routeId": "sa_8ad7f71b5b2edc2d84ef42d5",
"moleculeId": "sa_261d5031900e6aa296af4d9f",
"parentId": "17090",
"isLeaf": false,
"molecule": {
"id": "sa_261d5031900e6aa296af4d9f",
"inchikey": "XBSUKMMUZUPEQR-UHFFFAOYSA-N",
"smiles": "CCOC(=O)Cc1ccc(OC)c(B2OC(C)(C)C(C)(C)O2)c1"
},
"smiles": "CCOC(=O)Cc1ccc(OC)c(B2OC(C)(C)C(C)(C)O2)c1",
"reactionStepId": "sa_7b7905d6aae8ce6d160fd6dd",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20110098352A1;0196;1044664\",\"rsmi\":\"Br[c:9]1[cH:8][c:7]([CH2:6][C:4]([O:3][CH2:2][CH3:1])=[O:5])[cH:23][cH:22][c:19]1[O:20][CH3:21].CC1(C)OB([B:10]2[O:11][C:12]([CH3:13])([CH3:14])[C:15]([CH3:16])([CH3:17])[O:18]2)OC1(C)C>C1COCCO1.CC(=O)O.Cl[Pd]Cl.[Fe+2].[K+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][c:7]1[cH:8][c:9]([B:10]2[O:11][C:12]([CH3:13])([CH3:14])[C:15]([CH3:16])([CH3:17])[O:18]2)[c:19]([O:20][CH3:21])[cH:22][cH:23]1\"},\"mapped_reaction_smiles\":\"Br[c:9]1[cH:8][c:7]([CH2:6][C:4]([O:3][CH2:2][CH3:1])=[O:5])[cH:23][cH:22][c:19]1[O:20][CH3:21].CC1(C)OB([B:10]2[O:11][C:12]([CH3:13])([CH3:14])[C:15]([CH3:16])([CH3:17])[O:18]2)OC1(C)C>C1COCCO1.CC(=O)O.Cl[Pd]Cl.[Fe+2].[K+]>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][c:7]1[cH:8][c:9]([B:10]2[O:11][C:12]([CH3:13])([CH3:14])[C:15]([CH3:16])([CH3:17])[O:18]2)[c:19]([O:20][CH3:21])[cH:22][cH:23]1\"}",
"reactionStep": {
"id": "sa_7b7905d6aae8ce6d160fd6dd",
"reactionHash": "f7f8a334491dc259e716aa2864707e3096d83dc32ed8fe92d089f7235c5f40d0"
},
"children": [
{
"id": "17093",
"routeId": "sa_8ad7f71b5b2edc2d84ef42d5",
"moleculeId": "sa_e6c301388ac142801d4af5a2",
"parentId": "17092",
"isLeaf": true,
"molecule": {
"id": "sa_e6c301388ac142801d4af5a2",
"inchikey": "IPWKHHSGDUIRAH-UHFFFAOYSA-N",
"smiles": "CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C"
},
"smiles": "CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "17094",
"routeId": "sa_8ad7f71b5b2edc2d84ef42d5",
"moleculeId": "sa_5a2ba4938d207abb48528a51",
"parentId": "17092",
"isLeaf": false,
"molecule": {
"id": "sa_5a2ba4938d207abb48528a51",
"inchikey": "YMZZEMPQYJBPFT-UHFFFAOYSA-N",
"smiles": "CCOC(=O)Cc1ccc(OC)c(Br)c1"
},
"smiles": "CCOC(=O)Cc1ccc(OC)c(Br)c1",
"reactionStepId": "sa_c0642b9ecfe7584150702829",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20110098352A1;0195;1044663\",\"rsmi\":\"O[C:4](=[O:5])[CH2:6][c:7]1[cH:8][c:9]([Br:10])[c:11]([O:12][CH3:13])[cH:14][cH:15]1.[CH3:1][CH2:2][OH:3]>>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][c:7]1[cH:8][c:9]([Br:10])[c:11]([O:12][CH3:13])[cH:14][cH:15]1\"},\"mapped_reaction_smiles\":\"O[C:4](=[O:5])[CH2:6][c:7]1[cH:8][c:9]([Br:10])[c:11]([O:12][CH3:13])[cH:14][cH:15]1.[CH3:1][CH2:2][OH:3]>>[CH3:1][CH2:2][O:3][C:4](=[O:5])[CH2:6][c:7]1[cH:8][c:9]([Br:10])[c:11]([O:12][CH3:13])[cH:14][cH:15]1\"}",
"reactionStep": {
"id": "sa_c0642b9ecfe7584150702829",
"reactionHash": "acbd3980d1344ad6b494d4a1456d40cc4d85cd73424c8b9fbb3f54f8e3f6a830"
},
"children": [
{
"id": "17095",
"routeId": "sa_8ad7f71b5b2edc2d84ef42d5",
"moleculeId": "sa_afaca116b303dc7d01346819",
"parentId": "17094",
"isLeaf": true,
"molecule": {
"id": "sa_afaca116b303dc7d01346819",
"inchikey": "LFQSCWFLJHTTHZ-UHFFFAOYSA-N",
"smiles": "CCO"
},
"smiles": "CCO",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "17096",
"routeId": "sa_8ad7f71b5b2edc2d84ef42d5",
"moleculeId": "sa_757c9db28cd7df498aad8a7e",
"parentId": "17094",
"isLeaf": true,
"molecule": {
"id": "sa_757c9db28cd7df498aad8a7e",
"inchikey": "POTVGQUUEQTPNA-UHFFFAOYSA-N",
"smiles": "COc1ccc(CC(=O)O)cc1Br"
},
"smiles": "COc1ccc(CC(=O)O)cc1Br",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
]
},
{
"id": "17097",
"routeId": "sa_8ad7f71b5b2edc2d84ef42d5",
"moleculeId": "sa_89fd0a98f6b54999b99c6e8f",
"parentId": "17089",
"isLeaf": true,
"molecule": {
"id": "sa_89fd0a98f6b54999b99c6e8f",
"inchikey": "QUSNBJAOOMFDIB-UHFFFAOYSA-N",
"smiles": "CCN"
},
"smiles": "CCN",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
]
}
]
}
}