Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
C=CC(=O)N1CCN(c2ncnc3cc(Cl)c(C#N)cc23)CC1C#N
InChiKey
QOFYCVARXOINFK-UHFFFAOYSA-N
Route Signature
147034b357c58a24edd124e2c49c990bf0259cf4e5732189cef14346318a4162
Synthesis route with 8 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_a2638015af45241475fa4cb8",
"signature": "147034b357c58a24edd124e2c49c990bf0259cf4e5732189cef14346318a4162",
"contentHash": "99f5413ef39deb4b212575289f123f872312a060821705589eccc5a41dbc4602",
"length": 8,
"isConvergent": false
},
"target": {
"id": "sa_2ad3b32811e796324d8d3788",
"benchmarkSetId": "a82783729b577c36f2e09a2b6fdd55ae9542aed5546571d67ef9cb74dc21f70a",
"targetId": "n5-00085",
"moleculeId": "sa_1dc4a26d45b3ba5bd57050d1",
"smiles": "C=CC(=O)N1CCN(c2ncnc3cc(Cl)c(C#N)cc23)CC1C#N",
"routeLength": 8,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_1dc4a26d45b3ba5bd57050d1",
"inchikey": "QOFYCVARXOINFK-UHFFFAOYSA-N",
"smiles": "C=CC(=O)N1CCN(c2ncnc3cc(Cl)c(C#N)cc23)CC1C#N"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "17613",
"routeId": "sa_a2638015af45241475fa4cb8",
"moleculeId": "sa_1dc4a26d45b3ba5bd57050d1",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_1dc4a26d45b3ba5bd57050d1",
"inchikey": "QOFYCVARXOINFK-UHFFFAOYSA-N",
"smiles": "C=CC(=O)N1CCN(c2ncnc3cc(Cl)c(C#N)cc23)CC1C#N"
},
"smiles": "C=CC(=O)N1CCN(c2ncnc3cc(Cl)c(C#N)cc23)CC1C#N",
"reactionStepId": "sa_f3a19e18716c6dbb6bd127d8",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20150239900A1;0576;1744296\",\"rsmi\":\"O=[C:24]([CH:23]1[N:5]([C:3]([CH:2]=[CH2:1])=[O:4])[CH2:6][CH2:7][N:8]([c:9]2[n:10][cH:11][n:12][c:13]3[cH:14][c:15]([Cl:16])[c:17]([C:18]#[N:19])[cH:20][c:21]23)[CH2:22]1)[NH2:25]>CCN(CC)CC.ClCCl.O.O=C(OC(=O)C(F)(F)F)C(F)(F)F>[CH2:1]=[CH:2][C:3](=[O:4])[N:5]1[CH2:6][CH2:7][N:8]([c:9]2[n:10][cH:11][n:12][c:13]3[cH:14][c:15]([Cl:16])[c:17]([C:18]#[N:19])[cH:20][c:21]23)[CH2:22][CH:23]1[C:24]#[N:25]\"},\"mapped_reaction_smiles\":\"O=[C:24]([CH:23]1[N:5]([C:3]([CH:2]=[CH2:1])=[O:4])[CH2:6][CH2:7][N:8]([c:9]2[n:10][cH:11][n:12][c:13]3[cH:14][c:15]([Cl:16])[c:17]([C:18]#[N:19])[cH:20][c:21]23)[CH2:22]1)[NH2:25]>CCN(CC)CC.ClCCl.O.O=C(OC(=O)C(F)(F)F)C(F)(F)F>[CH2:1]=[CH:2][C:3](=[O:4])[N:5]1[CH2:6][CH2:7][N:8]([c:9]2[n:10][cH:11][n:12][c:13]3[cH:14][c:15]([Cl:16])[c:17]([C:18]#[N:19])[cH:20][c:21]23)[CH2:22][CH:23]1[C:24]#[N:25]\"}",
"reactionStep": {
"id": "sa_f3a19e18716c6dbb6bd127d8",
"reactionHash": "2f92b0125cf3d05f5ceff7aa897bf7bc9f5ff4694b318ccb0302ade7de37d236"
},
"children": [
{
"id": "17614",
"routeId": "sa_a2638015af45241475fa4cb8",
"moleculeId": "sa_7e49d8229b501b99d0823378",
"parentId": "17613",
"isLeaf": false,
"molecule": {
"id": "sa_7e49d8229b501b99d0823378",
"inchikey": "ONKLKGAVUJVGAC-UHFFFAOYSA-N",
"smiles": "C=CC(=O)N1CCN(c2ncnc3cc(Cl)c(C#N)cc23)CC1C(N)=O"
},
"smiles": "C=CC(=O)N1CCN(c2ncnc3cc(Cl)c(C#N)cc23)CC1C(N)=O",
"reactionStepId": "sa_2f59dc51f4c220c949273631",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20150239900A1;0575;1744295\",\"rsmi\":\"Cl[C:3]([CH:2]=[CH2:1])=[O:4].[NH:5]1[CH2:6][CH2:7][N:8]([c:9]2[n:10][cH:11][n:12][c:13]3[cH:14][c:15]([Cl:16])[c:17]([C:18]#[N:19])[cH:20][c:21]23)[CH2:22][CH:23]1[C:24]([NH2:25])=[O:26]>CCN(CC)CC.ClCCl.O>[CH2:1]=[CH:2][C:3](=[O:4])[N:5]1[CH2:6][CH2:7][N:8]([c:9]2[n:10][cH:11][n:12][c:13]3[cH:14][c:15]([Cl:16])[c:17]([C:18]#[N:19])[cH:20][c:21]23)[CH2:22][CH:23]1[C:24]([NH2:25])=[O:26]\"},\"mapped_reaction_smiles\":\"Cl[C:3]([CH:2]=[CH2:1])=[O:4].[NH:5]1[CH2:6][CH2:7][N:8]([c:9]2[n:10][cH:11][n:12][c:13]3[cH:14][c:15]([Cl:16])[c:17]([C:18]#[N:19])[cH:20][c:21]23)[CH2:22][CH:23]1[C:24]([NH2:25])=[O:26]>CCN(CC)CC.ClCCl.O>[CH2:1]=[CH:2][C:3](=[O:4])[N:5]1[CH2:6][CH2:7][N:8]([c:9]2[n:10][cH:11][n:12][c:13]3[cH:14][c:15]([Cl:16])[c:17]([C:18]#[N:19])[cH:20][c:21]23)[CH2:22][CH:23]1[C:24]([NH2:25])=[O:26]\"}",
"reactionStep": {
"id": "sa_2f59dc51f4c220c949273631",
"reactionHash": "d20241fdb9d3453d234027cb8f76532dab629ee6783ca4c6410a888f595f3bb3"
},
"children": [
{
"id": "17615",
"routeId": "sa_a2638015af45241475fa4cb8",
"moleculeId": "sa_0b4e45c0d9e46a5808f6bc17",
"parentId": "17614",
"isLeaf": true,
"molecule": {
"id": "sa_0b4e45c0d9e46a5808f6bc17",
"inchikey": "HFBMWMNUJJDEQZ-UHFFFAOYSA-N",
"smiles": "C=CC(=O)Cl"
},
"smiles": "C=CC(=O)Cl",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "17616",
"routeId": "sa_a2638015af45241475fa4cb8",
"moleculeId": "sa_04468731f0f4b464aa84fb94",
"parentId": "17614",
"isLeaf": false,
"molecule": {
"id": "sa_04468731f0f4b464aa84fb94",
"inchikey": "RKCWRPNCFCRARL-UHFFFAOYSA-N",
"smiles": "N#Cc1cc2c(N3CCNC(C(N)=O)C3)ncnc2cc1Cl"
},
"smiles": "N#Cc1cc2c(N3CCNC(C(N)=O)C3)ncnc2cc1Cl",
"reactionStepId": "sa_30641893fd5e51496a0214c6",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20150239900A1;0574;1744294\",\"rsmi\":\"CC(C)(C)OC(=O)[N:15]1[CH2:14][CH2:13][N:12]([c:11]2[n:10][cH:9][n:8][c:7]3[cH:6][c:4]([Cl:5])[c:3]([C:2]#[N:1])[cH:22][c:21]32)[CH2:20][CH:16]1[C:17]([NH2:18])=[O:19]>ClCCl.O=C(O)C(F)(F)F>[N:1]#[C:2][c:3]1[c:4]([Cl:5])[cH:6][c:7]2[n:8][cH:9][n:10][c:11]([N:12]3[CH2:13][CH2:14][NH:15][CH:16]([C:17]([NH2:18])=[O:19])[CH2:20]3)[c:21]2[cH:22]1\"},\"mapped_reaction_smiles\":\"CC(C)(C)OC(=O)[N:15]1[CH2:14][CH2:13][N:12]([c:11]2[n:10][cH:9][n:8][c:7]3[cH:6][c:4]([Cl:5])[c:3]([C:2]#[N:1])[cH:22][c:21]32)[CH2:20][CH:16]1[C:17]([NH2:18])=[O:19]>ClCCl.O=C(O)C(F)(F)F>[N:1]#[C:2][c:3]1[c:4]([Cl:5])[cH:6][c:7]2[n:8][cH:9][n:10][c:11]([N:12]3[CH2:13][CH2:14][NH:15][CH:16]([C:17]([NH2:18])=[O:19])[CH2:20]3)[c:21]2[cH:22]1\"}",
"reactionStep": {
"id": "sa_30641893fd5e51496a0214c6",
"reactionHash": "b7e84fd200921120f31979d77cfe9a17acd2ea93ff4b68739d25b8ca071b3c52"
},
"children": [
{
"id": "17617",
"routeId": "sa_a2638015af45241475fa4cb8",
"moleculeId": "sa_fcad20b28396b689c1e1a17d",
"parentId": "17616",
"isLeaf": false,
"molecule": {
"id": "sa_fcad20b28396b689c1e1a17d",
"inchikey": "LOWKEHJWNVOESW-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCN(c2ncnc3cc(Cl)c(C#N)cc23)CC1C(N)=O"
},
"smiles": "CC(C)(C)OC(=O)N1CCN(c2ncnc3cc(Cl)c(C#N)cc23)CC1C(N)=O",
"reactionStepId": "sa_489ece96e394bc0902553eff",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20150239900A1;0573;1744293\",\"rsmi\":\"Br[c:20]1[c:18]([Cl:19])[cH:17][c:16]2[n:15][cH:14][n:13][c:12]([N:11]3[CH2:10][CH2:9][N:8]([C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[CH:26]([C:27]([NH2:28])=[O:29])[CH2:25]3)[c:24]2[cH:23]1.C[N:22](C)[CH:21]=O>Cl[Pd]Cl.C#N.C#N.[Fe+2].[Zn+2]>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][N:11]([c:12]2[n:13][cH:14][n:15][c:16]3[cH:17][c:18]([Cl:19])[c:20]([C:21]#[N:22])[cH:23][c:24]23)[CH2:25][CH:26]1[C:27]([NH2:28])=[O:29]\"},\"mapped_reaction_smiles\":\"Br[c:20]1[c:18]([Cl:19])[cH:17][c:16]2[n:15][cH:14][n:13][c:12]([N:11]3[CH2:10][CH2:9][N:8]([C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[CH:26]([C:27]([NH2:28])=[O:29])[CH2:25]3)[c:24]2[cH:23]1.C[N:22](C)[CH:21]=O>Cl[Pd]Cl.C#N.C#N.[Fe+2].[Zn+2]>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][N:11]([c:12]2[n:13][cH:14][n:15][c:16]3[cH:17][c:18]([Cl:19])[c:20]([C:21]#[N:22])[cH:23][c:24]23)[CH2:25][CH:26]1[C:27]([NH2:28])=[O:29]\"}",
"reactionStep": {
"id": "sa_489ece96e394bc0902553eff",
"reactionHash": "e591724e8177bfbd831490eb75adb1cba3977de03bfbc69b59a8f6ff248c8c8b"
},
"children": [
{
"id": "17618",
"routeId": "sa_a2638015af45241475fa4cb8",
"moleculeId": "sa_83e906ffc9eb46e70a28e714",
"parentId": "17617",
"isLeaf": false,
"molecule": {
"id": "sa_83e906ffc9eb46e70a28e714",
"inchikey": "HZCLXHDSCUXHMC-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCN(c2ncnc3cc(Cl)c(Br)cc23)CC1C(N)=O"
},
"smiles": "CC(C)(C)OC(=O)N1CCN(c2ncnc3cc(Cl)c(Br)cc23)CC1C(N)=O",
"reactionStepId": "sa_3f015c2e5e731553d74c0396",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20150239900A1;0572;1744292\",\"rsmi\":\"O=[C:26]([CH:25]1[N:8]([C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[CH2:9][CH2:10][N:11]([c:12]2[n:13][cH:14][n:15][c:16]3[cH:17][c:18]([Cl:19])[c:20]([Br:21])[cH:22][c:23]23)[CH2:24]1)[OH:28].[NH3:27]>C1CCOC1.CCN(CC)CC.CCOC(=O)Cl.CN(C)C=O.O>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][N:11]([c:12]2[n:13][cH:14][n:15][c:16]3[cH:17][c:18]([Cl:19])[c:20]([Br:21])[cH:22][c:23]23)[CH2:24][CH:25]1[C:26]([NH2:27])=[O:28]\"},\"mapped_reaction_smiles\":\"O=[C:26]([CH:25]1[N:8]([C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[CH2:9][CH2:10][N:11]([c:12]2[n:13][cH:14][n:15][c:16]3[cH:17][c:18]([Cl:19])[c:20]([Br:21])[cH:22][c:23]23)[CH2:24]1)[OH:28].[NH3:27]>C1CCOC1.CCN(CC)CC.CCOC(=O)Cl.CN(C)C=O.O>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][N:11]([c:12]2[n:13][cH:14][n:15][c:16]3[cH:17][c:18]([Cl:19])[c:20]([Br:21])[cH:22][c:23]23)[CH2:24][CH:25]1[C:26]([NH2:27])=[O:28]\"}",
"reactionStep": {
"id": "sa_3f015c2e5e731553d74c0396",
"reactionHash": "ab1567c6abd03514b28b3b4ee9fe8413da931231c4fa3b41ed12f4d27c1f432f"
},
"children": [
{
"id": "17619",
"routeId": "sa_a2638015af45241475fa4cb8",
"moleculeId": "sa_c9679fdd876f32f86b77fb69",
"parentId": "17618",
"isLeaf": true,
"molecule": {
"id": "sa_c9679fdd876f32f86b77fb69",
"inchikey": "QGZKDVFQNNGYKY-UHFFFAOYSA-N",
"smiles": "N"
},
"smiles": "N",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "17620",
"routeId": "sa_a2638015af45241475fa4cb8",
"moleculeId": "sa_1fbcec39f8533ffdfb47eba5",
"parentId": "17618",
"isLeaf": false,
"molecule": {
"id": "sa_1fbcec39f8533ffdfb47eba5",
"inchikey": "XYKHJGGUVDJMFE-UHFFFAOYSA-N",
"smiles": "CC(C)(C)OC(=O)N1CCN(c2ncnc3cc(Cl)c(Br)cc23)CC1C(=O)O"
},
"smiles": "CC(C)(C)OC(=O)N1CCN(c2ncnc3cc(Cl)c(Br)cc23)CC1C(=O)O",
"reactionStepId": "sa_8c75fbb4673ef45713cce7aa",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20150239900A1;0571;1744291\",\"rsmi\":\"C[O:28][C:26]([CH:25]1[N:8]([C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[CH2:9][CH2:10][N:11]([c:12]2[n:13][cH:14][n:15][c:16]3[cH:17][c:18]([Cl:19])[c:20]([Br:21])[cH:22][c:23]23)[CH2:24]1)=[O:27]>C1CCOC1.CO.O.O.[Li]O>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][N:11]([c:12]2[n:13][cH:14][n:15][c:16]3[cH:17][c:18]([Cl:19])[c:20]([Br:21])[cH:22][c:23]23)[CH2:24][CH:25]1[C:26](=[O:27])[OH:28]\"},\"mapped_reaction_smiles\":\"C[O:28][C:26]([CH:25]1[N:8]([C:6]([O:5][C:2]([CH3:1])([CH3:3])[CH3:4])=[O:7])[CH2:9][CH2:10][N:11]([c:12]2[n:13][cH:14][n:15][c:16]3[cH:17][c:18]([Cl:19])[c:20]([Br:21])[cH:22][c:23]23)[CH2:24]1)=[O:27]>C1CCOC1.CO.O.O.[Li]O>[CH3:1][C:2]([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][N:11]([c:12]2[n:13][cH:14][n:15][c:16]3[cH:17][c:18]([Cl:19])[c:20]([Br:21])[cH:22][c:23]23)[CH2:24][CH:25]1[C:26](=[O:27])[OH:28]\"}",
"reactionStep": {
"id": "sa_8c75fbb4673ef45713cce7aa",
"reactionHash": "0e5fe7d920986d7f458c2d4da9360922d00a52f3ef407306477634958d1bd8cb"
},
"children": [
{
"id": "17621",
"routeId": "sa_a2638015af45241475fa4cb8",
"moleculeId": "sa_f7f80563d6b1dd5e25fb834c",
"parentId": "17620",
"isLeaf": false,
"molecule": {
"id": "sa_f7f80563d6b1dd5e25fb834c",
"inchikey": "SMBSJIVKWYWZMM-UHFFFAOYSA-N",
"smiles": "COC(=O)C1CN(c2ncnc3cc(Cl)c(Br)cc23)CCN1C(=O)OC(C)(C)C"
},
"smiles": "COC(=O)C1CN(c2ncnc3cc(Cl)c(Br)cc23)CCN1C(=O)OC(C)(C)C",
"reactionStepId": "sa_816b37532ef739ec8c105581",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20150239900A1;0570;1744290\",\"rsmi\":\"Cl[c:8]1[n:9][cH:10][n:11][c:12]2[cH:13][c:14]([Cl:15])[c:16]([Br:17])[cH:18][c:19]12.[CH3:1][O:2][C:3](=[O:4])[CH:5]1[CH2:6][NH:7][CH2:20][CH2:21][N:22]1[C:23](=[O:24])[O:25][C:26]([CH3:27])([CH3:28])[CH3:29]>C1COCCO1.CCN(C(C)C)C(C)C>[CH3:1][O:2][C:3](=[O:4])[CH:5]1[CH2:6][N:7]([c:8]2[n:9][cH:10][n:11][c:12]3[cH:13][c:14]([Cl:15])[c:16]([Br:17])[cH:18][c:19]23)[CH2:20][CH2:21][N:22]1[C:23](=[O:24])[O:25][C:26]([CH3:27])([CH3:28])[CH3:29]\"},\"mapped_reaction_smiles\":\"Cl[c:8]1[n:9][cH:10][n:11][c:12]2[cH:13][c:14]([Cl:15])[c:16]([Br:17])[cH:18][c:19]12.[CH3:1][O:2][C:3](=[O:4])[CH:5]1[CH2:6][NH:7][CH2:20][CH2:21][N:22]1[C:23](=[O:24])[O:25][C:26]([CH3:27])([CH3:28])[CH3:29]>C1COCCO1.CCN(C(C)C)C(C)C>[CH3:1][O:2][C:3](=[O:4])[CH:5]1[CH2:6][N:7]([c:8]2[n:9][cH:10][n:11][c:12]3[cH:13][c:14]([Cl:15])[c:16]([Br:17])[cH:18][c:19]23)[CH2:20][CH2:21][N:22]1[C:23](=[O:24])[O:25][C:26]([CH3:27])([CH3:28])[CH3:29]\"}",
"reactionStep": {
"id": "sa_816b37532ef739ec8c105581",
"reactionHash": "6b4717cf111526a5378fbda054d52c6bab482fc74f1b9e81fbc5dca0536f86a0"
},
"children": [
{
"id": "17622",
"routeId": "sa_a2638015af45241475fa4cb8",
"moleculeId": "sa_584072a8818338b09a447617",
"parentId": "17621",
"isLeaf": true,
"molecule": {
"id": "sa_584072a8818338b09a447617",
"inchikey": "BRXKHIPPSTYCKO-UHFFFAOYSA-N",
"smiles": "COC(=O)C1CNCCN1C(=O)OC(C)(C)C"
},
"smiles": "COC(=O)C1CNCCN1C(=O)OC(C)(C)C",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "17623",
"routeId": "sa_a2638015af45241475fa4cb8",
"moleculeId": "sa_ace7d2b6bafefb66a8413c5d",
"parentId": "17621",
"isLeaf": false,
"molecule": {
"id": "sa_ace7d2b6bafefb66a8413c5d",
"inchikey": "FKUZYQQFPBBHKU-UHFFFAOYSA-N",
"smiles": "Clc1cc2ncnc(Cl)c2cc1Br"
},
"smiles": "Clc1cc2ncnc(Cl)c2cc1Br",
"reactionStepId": "sa_6daddcc9ed717309cc3f2e09",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20150239900A1;0467;1744236\",\"rsmi\":\"O=P(Cl)(Cl)[Cl:1].O[c:2]1[n:3][cH:4][n:5][c:6]2[cH:7][c:8]([Cl:9])[c:10]([Br:11])[cH:12][c:13]12>ClP(Cl)(Cl)(Cl)Cl>[Cl:1][c:2]1[n:3][cH:4][n:5][c:6]2[cH:7][c:8]([Cl:9])[c:10]([Br:11])[cH:12][c:13]12\"},\"mapped_reaction_smiles\":\"O=P(Cl)(Cl)[Cl:1].O[c:2]1[n:3][cH:4][n:5][c:6]2[cH:7][c:8]([Cl:9])[c:10]([Br:11])[cH:12][c:13]12>ClP(Cl)(Cl)(Cl)Cl>[Cl:1][c:2]1[n:3][cH:4][n:5][c:6]2[cH:7][c:8]([Cl:9])[c:10]([Br:11])[cH:12][c:13]12\"}",
"reactionStep": {
"id": "sa_6daddcc9ed717309cc3f2e09",
"reactionHash": "e589e0d6e74cec2b83aae3bac82edcea08a3d6da9c91ab3d72c08dd8b50350fd"
},
"children": [
{
"id": "17624",
"routeId": "sa_a2638015af45241475fa4cb8",
"moleculeId": "sa_373a1a320556fab405957d16",
"parentId": "17623",
"isLeaf": true,
"molecule": {
"id": "sa_373a1a320556fab405957d16",
"inchikey": "RTTTZYWVEGOBLI-UHFFFAOYSA-N",
"smiles": "O=c1nc[nH]c2cc(Cl)c(Br)cc12"
},
"smiles": "Oc1ncnc2cc(Cl)c(Br)cc12",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "17625",
"routeId": "sa_a2638015af45241475fa4cb8",
"moleculeId": "sa_312a7cd3d48a055e9bc98180",
"parentId": "17623",
"isLeaf": true,
"molecule": {
"id": "sa_312a7cd3d48a055e9bc98180",
"inchikey": "XHXFXVLFKHQFAL-UHFFFAOYSA-N",
"smiles": "O=P(Cl)(Cl)Cl"
},
"smiles": "O=P(Cl)(Cl)Cl",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
]
},
{
"id": "17626",
"routeId": "sa_a2638015af45241475fa4cb8",
"moleculeId": "sa_e0b5e93d36242e79e81ef68c",
"parentId": "17617",
"isLeaf": true,
"molecule": {
"id": "sa_e0b5e93d36242e79e81ef68c",
"inchikey": "ZMXDDKWLCZADIW-UHFFFAOYSA-N",
"smiles": "CN(C)C=O"
},
"smiles": "CN(C)C=O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
]
}
}