Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
CC(=O)Nc1ncc2cc(-c3cc(NC(=O)NCCC(C)(C)C)c(F)cc3C)c(C)nc2n1
InChiKey
IMBONCFOFBUGLA-UHFFFAOYSA-N
Route Signature
377adc3103c2a6b6ea437c83c129773c494edc836d00d9e5e4a3b9e45b3e7ae3
Synthesis route with 8 steps (convergent)
Route tree structure (JSON format)
{
"route": {
"id": "sa_57e87030bbaafcf090eab1b8",
"signature": "377adc3103c2a6b6ea437c83c129773c494edc836d00d9e5e4a3b9e45b3e7ae3",
"contentHash": "3ec95dd2ffa666e1b078694787637185cd2cb98639b1f026fe4a422db73c2468",
"length": 8,
"isConvergent": true
},
"target": {
"id": "sa_3d1e0f224012f8021583c534",
"benchmarkSetId": "a82783729b577c36f2e09a2b6fdd55ae9542aed5546571d67ef9cb74dc21f70a",
"targetId": "n5-00102",
"moleculeId": "sa_9355e647d2886621acb2d148",
"smiles": "CC(=O)Nc1ncc2cc(-c3cc(NC(=O)NCCC(C)(C)C)c(F)cc3C)c(C)nc2n1",
"routeLength": 8,
"isConvergent": true,
"metadata": null,
"molecule": {
"id": "sa_9355e647d2886621acb2d148",
"inchikey": "IMBONCFOFBUGLA-UHFFFAOYSA-N",
"smiles": "CC(=O)Nc1ncc2cc(-c3cc(NC(=O)NCCC(C)(C)C)c(F)cc3C)c(C)nc2n1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "17656",
"routeId": "sa_57e87030bbaafcf090eab1b8",
"moleculeId": "sa_9355e647d2886621acb2d148",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_9355e647d2886621acb2d148",
"inchikey": "IMBONCFOFBUGLA-UHFFFAOYSA-N",
"smiles": "CC(=O)Nc1ncc2cc(-c3cc(NC(=O)NCCC(C)(C)C)c(F)cc3C)c(C)nc2n1"
},
"smiles": "CC(=O)Nc1ncc2cc(-c3cc(NC(=O)NCCC(C)(C)C)c(F)cc3C)c(C)nc2n1",
"reactionStepId": "sa_cb9bee75c44dbf1eb875b572",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20150119392A1;0242;1682579\",\"rsmi\":\"CC(=O)O[C:2]([CH3:1])=[O:3].[NH2:4][c:5]1[n:6][c:7]2[c:8]([cH:9][n:10]1)[cH:11][c:12](-[c:13]1[c:14]([CH3:15])[cH:16][c:17]([F:18])[c:19]([NH:20][C:21](=[O:22])[NH:23][CH2:24][CH2:25][C:26]([CH3:27])([CH3:28])[CH3:29])[cH:30]1)[c:31]([CH3:32])[n:33]2>CN(C)c1ccccn1.CO.O.O=C(O)O.[Na+].[Na+].c1ccncc1>[CH3:1][C:2](=[O:3])[NH:4][c:5]1[n:6][c:7]2[c:8]([cH:9][n:10]1)[cH:11][c:12](-[c:13]1[c:14]([CH3:15])[cH:16][c:17]([F:18])[c:19]([NH:20][C:21](=[O:22])[NH:23][CH2:24][CH2:25][C:26]([CH3:27])([CH3:28])[CH3:29])[cH:30]1)[c:31]([CH3:32])[n:33]2\"},\"mapped_reaction_smiles\":\"CC(=O)O[C:2]([CH3:1])=[O:3].[NH2:4][c:5]1[n:6][c:7]2[c:8]([cH:9][n:10]1)[cH:11][c:12](-[c:13]1[c:14]([CH3:15])[cH:16][c:17]([F:18])[c:19]([NH:20][C:21](=[O:22])[NH:23][CH2:24][CH2:25][C:26]([CH3:27])([CH3:28])[CH3:29])[cH:30]1)[c:31]([CH3:32])[n:33]2>CN(C)c1ccccn1.CO.O.O=C(O)O.[Na+].[Na+].c1ccncc1>[CH3:1][C:2](=[O:3])[NH:4][c:5]1[n:6][c:7]2[c:8]([cH:9][n:10]1)[cH:11][c:12](-[c:13]1[c:14]([CH3:15])[cH:16][c:17]([F:18])[c:19]([NH:20][C:21](=[O:22])[NH:23][CH2:24][CH2:25][C:26]([CH3:27])([CH3:28])[CH3:29])[cH:30]1)[c:31]([CH3:32])[n:33]2\"}",
"reactionStep": {
"id": "sa_cb9bee75c44dbf1eb875b572",
"reactionHash": "d19c49567c8e9acbe7c58c5d9daeed135ee0cb012559175b43ccab50ce0ef8c3"
},
"children": [
{
"id": "17657",
"routeId": "sa_57e87030bbaafcf090eab1b8",
"moleculeId": "sa_b7477632c39ab0b01d431915",
"parentId": "17656",
"isLeaf": false,
"molecule": {
"id": "sa_b7477632c39ab0b01d431915",
"inchikey": "VEIJBVGMVKSNDC-UHFFFAOYSA-N",
"smiles": "Cc1cc(F)c(NC(=O)NCCC(C)(C)C)cc1-c1cc2cnc(N)nc2nc1C"
},
"smiles": "Cc1cc(F)c(NC(=O)NCCC(C)(C)C)cc1-c1cc2cnc(N)nc2nc1C",
"reactionStepId": "sa_ff1e67457585cb7d87ba803d",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20150119392A1;0233;1682575\",\"rsmi\":\"CS[c:24]1[n:23][c:22]2[c:21]([cH:20][c:19](-[c:18]3[c:2]([CH3:1])[cH:3][c:4]([F:5])[c:6]([NH:7][C:8](=[O:9])[NH:10][CH2:11][CH2:12][C:13]([CH3:14])([CH3:15])[CH3:16])[cH:17]3)[c:29]([CH3:30])[n:28]2)[cH:27][n:26]1.[NH3:25]>ClCCl.O=C(OO)c1cccc(Cl)c1>[CH3:1][c:2]1[cH:3][c:4]([F:5])[c:6]([NH:7][C:8](=[O:9])[NH:10][CH2:11][CH2:12][C:13]([CH3:14])([CH3:15])[CH3:16])[cH:17][c:18]1-[c:19]1[cH:20][c:21]2[c:22]([n:23][c:24]([NH2:25])[n:26][cH:27]2)[n:28][c:29]1[CH3:30]\"},\"mapped_reaction_smiles\":\"CS[c:24]1[n:23][c:22]2[c:21]([cH:20][c:19](-[c:18]3[c:2]([CH3:1])[cH:3][c:4]([F:5])[c:6]([NH:7][C:8](=[O:9])[NH:10][CH2:11][CH2:12][C:13]([CH3:14])([CH3:15])[CH3:16])[cH:17]3)[c:29]([CH3:30])[n:28]2)[cH:27][n:26]1.[NH3:25]>ClCCl.O=C(OO)c1cccc(Cl)c1>[CH3:1][c:2]1[cH:3][c:4]([F:5])[c:6]([NH:7][C:8](=[O:9])[NH:10][CH2:11][CH2:12][C:13]([CH3:14])([CH3:15])[CH3:16])[cH:17][c:18]1-[c:19]1[cH:20][c:21]2[c:22]([n:23][c:24]([NH2:25])[n:26][cH:27]2)[n:28][c:29]1[CH3:30]\"}",
"reactionStep": {
"id": "sa_ff1e67457585cb7d87ba803d",
"reactionHash": "e415c39ca3169689b15bd462bfd79ae53fcb8cc4ac3f358089c4ceec4a705aed"
},
"children": [
{
"id": "17658",
"routeId": "sa_57e87030bbaafcf090eab1b8",
"moleculeId": "sa_28b8c112e68980969a81797d",
"parentId": "17657",
"isLeaf": false,
"molecule": {
"id": "sa_28b8c112e68980969a81797d",
"inchikey": "LWLLTMSZMKVUNY-UHFFFAOYSA-N",
"smiles": "CSc1ncc2cc(-c3cc(NC(=O)NCCC(C)(C)C)c(F)cc3C)c(C)nc2n1"
},
"smiles": "CSc1ncc2cc(-c3cc(NC(=O)NCCC(C)(C)C)c(F)cc3C)c(C)nc2n1",
"reactionStepId": "sa_78274fd6db164cbed8d8dcc5",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20150119392A1;0170;1682553\",\"rsmi\":\"CC1(C)OB([c:11]2[cH:12][c:13]([NH:14][C:15](=[O:16])[NH:17][CH2:18][CH2:19][C:20]([CH3:21])([CH3:22])[CH3:23])[c:24]([F:25])[cH:26][c:27]2[CH3:28])OC1(C)C.O=S(=O)(O[c:10]1[cH:9][c:6]2[c:5]([n:4][c:3]([S:2][CH3:1])[n:8][cH:7]2)[n:31][c:29]1[CH3:30])C(F)(F)F>C1COCCO1.O.O=C(O)O.[K+].[K+].c1ccc([PH](c2ccccc2)(c2ccccc2)[Pd]([PH](c2ccccc2)(c2ccccc2)c2ccccc2)([PH](c2ccccc2)(c2ccccc2)c2ccccc2)[PH](c2ccccc2)(c2ccccc2)c2ccccc2)cc1>[CH3:1][S:2][c:3]1[n:4][c:5]2[c:6]([cH:7][n:8]1)[cH:9][c:10](-[c:11]1[cH:12][c:13]([NH:14][C:15](=[O:16])[NH:17][CH2:18][CH2:19][C:20]([CH3:21])([CH3:22])[CH3:23])[c:24]([F:25])[cH:26][c:27]1[CH3:28])[c:29]([CH3:30])[n:31]2\"},\"mapped_reaction_smiles\":\"CC1(C)OB([c:11]2[cH:12][c:13]([NH:14][C:15](=[O:16])[NH:17][CH2:18][CH2:19][C:20]([CH3:21])([CH3:22])[CH3:23])[c:24]([F:25])[cH:26][c:27]2[CH3:28])OC1(C)C.O=S(=O)(O[c:10]1[cH:9][c:6]2[c:5]([n:4][c:3]([S:2][CH3:1])[n:8][cH:7]2)[n:31][c:29]1[CH3:30])C(F)(F)F>C1COCCO1.O.O=C(O)O.[K+].[K+].c1ccc([PH](c2ccccc2)(c2ccccc2)[Pd]([PH](c2ccccc2)(c2ccccc2)c2ccccc2)([PH](c2ccccc2)(c2ccccc2)c2ccccc2)[PH](c2ccccc2)(c2ccccc2)c2ccccc2)cc1>[CH3:1][S:2][c:3]1[n:4][c:5]2[c:6]([cH:7][n:8]1)[cH:9][c:10](-[c:11]1[cH:12][c:13]([NH:14][C:15](=[O:16])[NH:17][CH2:18][CH2:19][C:20]([CH3:21])([CH3:22])[CH3:23])[c:24]([F:25])[cH:26][c:27]1[CH3:28])[c:29]([CH3:30])[n:31]2\"}",
"reactionStep": {
"id": "sa_78274fd6db164cbed8d8dcc5",
"reactionHash": "43a776733d3c8c048be85b1ddd858643ed34767486e39d562f784423968fe83e"
},
"children": [
{
"id": "17659",
"routeId": "sa_57e87030bbaafcf090eab1b8",
"moleculeId": "sa_7d0339966cb5395f131d2325",
"parentId": "17658",
"isLeaf": false,
"molecule": {
"id": "sa_7d0339966cb5395f131d2325",
"inchikey": "BFNHXYBUOCXLSH-UHFFFAOYSA-N",
"smiles": "Cc1cc(F)c(NC(=O)NCCC(C)(C)C)cc1B1OC(C)(C)C(C)(C)O1"
},
"smiles": "Cc1cc(F)c(NC(=O)NCCC(C)(C)C)cc1B1OC(C)(C)C(C)(C)O1",
"reactionStepId": "sa_c7641c4f5d9c377f359cd47e",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20150119392A1;0143;1682543\",\"rsmi\":\"C=C(C)O[C:8]([NH:7][c:6]1[c:4]([F:5])[cH:3][c:2]([CH3:1])[c:18]([B:19]2[O:20][C:21]([CH3:22])([CH3:23])[C:24]([CH3:25])([CH3:26])[O:27]2)[cH:17]1)=[O:9].[NH2:10][CH2:11][CH2:12][C:13]([CH3:14])([CH3:15])[CH3:16]>C1COCCO1.CN1CCCC1>[CH3:1][c:2]1[cH:3][c:4]([F:5])[c:6]([NH:7][C:8](=[O:9])[NH:10][CH2:11][CH2:12][C:13]([CH3:14])([CH3:15])[CH3:16])[cH:17][c:18]1[B:19]1[O:20][C:21]([CH3:22])([CH3:23])[C:24]([CH3:25])([CH3:26])[O:27]1\"},\"mapped_reaction_smiles\":\"C=C(C)O[C:8]([NH:7][c:6]1[c:4]([F:5])[cH:3][c:2]([CH3:1])[c:18]([B:19]2[O:20][C:21]([CH3:22])([CH3:23])[C:24]([CH3:25])([CH3:26])[O:27]2)[cH:17]1)=[O:9].[NH2:10][CH2:11][CH2:12][C:13]([CH3:14])([CH3:15])[CH3:16]>C1COCCO1.CN1CCCC1>[CH3:1][c:2]1[cH:3][c:4]([F:5])[c:6]([NH:7][C:8](=[O:9])[NH:10][CH2:11][CH2:12][C:13]([CH3:14])([CH3:15])[CH3:16])[cH:17][c:18]1[B:19]1[O:20][C:21]([CH3:22])([CH3:23])[C:24]([CH3:25])([CH3:26])[O:27]1\"}",
"reactionStep": {
"id": "sa_c7641c4f5d9c377f359cd47e",
"reactionHash": "86f4c6c4491bbb85622c09e763ebe65d92134a2bb7652c8ea716a3adacce8ddf"
},
"children": [
{
"id": "17660",
"routeId": "sa_57e87030bbaafcf090eab1b8",
"moleculeId": "sa_17cb2029e870c1f5938fe3ae",
"parentId": "17659",
"isLeaf": false,
"molecule": {
"id": "sa_17cb2029e870c1f5938fe3ae",
"inchikey": "FIWVEQLUJUBBPG-UHFFFAOYSA-N",
"smiles": "C=C(C)OC(=O)Nc1cc(B2OC(C)(C)C(C)(C)O2)c(C)cc1F"
},
"smiles": "C=C(C)OC(=O)Nc1cc(B2OC(C)(C)C(C)(C)O2)c(C)cc1F",
"reactionStepId": "sa_bad271472bdba196923df763",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20150119392A1;0140;1682542\",\"rsmi\":\"Cl[C:5]([O:4][C:2](=[CH2:1])[CH3:3])=[O:6].[NH2:7][c:8]1[c:9]([F:10])[cH:11][c:12]([CH3:13])[c:14]([B:15]2[O:16][C:17]([CH3:18])([CH3:19])[C:20]([CH3:21])([CH3:22])[O:23]2)[cH:24]1>CCOC(C)=O.O=C(O)O.[Na+]>[CH2:1]=[C:2]([CH3:3])[O:4][C:5](=[O:6])[NH:7][c:8]1[c:9]([F:10])[cH:11][c:12]([CH3:13])[c:14]([B:15]2[O:16][C:17]([CH3:18])([CH3:19])[C:20]([CH3:21])([CH3:22])[O:23]2)[cH:24]1\"},\"mapped_reaction_smiles\":\"Cl[C:5]([O:4][C:2](=[CH2:1])[CH3:3])=[O:6].[NH2:7][c:8]1[c:9]([F:10])[cH:11][c:12]([CH3:13])[c:14]([B:15]2[O:16][C:17]([CH3:18])([CH3:19])[C:20]([CH3:21])([CH3:22])[O:23]2)[cH:24]1>CCOC(C)=O.O=C(O)O.[Na+]>[CH2:1]=[C:2]([CH3:3])[O:4][C:5](=[O:6])[NH:7][c:8]1[c:9]([F:10])[cH:11][c:12]([CH3:13])[c:14]([B:15]2[O:16][C:17]([CH3:18])([CH3:19])[C:20]([CH3:21])([CH3:22])[O:23]2)[cH:24]1\"}",
"reactionStep": {
"id": "sa_bad271472bdba196923df763",
"reactionHash": "f6b1f19d79d2fa171a57324cd1a123b1183fb3bb3e1dcd150389fbc9cbc98124"
},
"children": [
{
"id": "17661",
"routeId": "sa_57e87030bbaafcf090eab1b8",
"moleculeId": "sa_05c06b9e0db4a06440e4fd72",
"parentId": "17660",
"isLeaf": true,
"molecule": {
"id": "sa_05c06b9e0db4a06440e4fd72",
"inchikey": "AMMGCGVWJMRTQI-UHFFFAOYSA-N",
"smiles": "C=C(C)OC(=O)Cl"
},
"smiles": "C=C(C)OC(=O)Cl",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "17662",
"routeId": "sa_57e87030bbaafcf090eab1b8",
"moleculeId": "sa_cf63814f5817608628356b35",
"parentId": "17660",
"isLeaf": false,
"molecule": {
"id": "sa_cf63814f5817608628356b35",
"inchikey": "GSWRZGWQZUJSNC-UHFFFAOYSA-N",
"smiles": "Cc1cc(F)c(N)cc1B1OC(C)(C)C(C)(C)O1"
},
"smiles": "Cc1cc(F)c(N)cc1B1OC(C)(C)C(C)(C)O1",
"reactionStepId": "sa_9ccfc34c190009c86722d6f8",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20150119392A1;0137;1682541\",\"rsmi\":\"Br[c:9]1[c:2]([CH3:1])[cH:3][c:4]([F:5])[c:6]([NH2:7])[cH:8]1.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.[K+]>[CH3:1][c:2]1[cH:3][c:4]([F:5])[c:6]([NH2:7])[cH:8][c:9]1[B:10]1[O:11][C:12]([CH3:13])([CH3:14])[C:15]([CH3:16])([CH3:17])[O:18]1\"},\"mapped_reaction_smiles\":\"Br[c:9]1[c:2]([CH3:1])[cH:3][c:4]([F:5])[c:6]([NH2:7])[cH:8]1.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.[K+]>[CH3:1][c:2]1[cH:3][c:4]([F:5])[c:6]([NH2:7])[cH:8][c:9]1[B:10]1[O:11][C:12]([CH3:13])([CH3:14])[C:15]([CH3:16])([CH3:17])[O:18]1\"}",
"reactionStep": {
"id": "sa_9ccfc34c190009c86722d6f8",
"reactionHash": "26fb5bf74e7082e9bd7e832752428117a75564a74f1172d9a23d5d4003bc4cb3"
},
"children": [
{
"id": "17663",
"routeId": "sa_57e87030bbaafcf090eab1b8",
"moleculeId": "sa_e6c301388ac142801d4af5a2",
"parentId": "17662",
"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": "17664",
"routeId": "sa_57e87030bbaafcf090eab1b8",
"moleculeId": "sa_5b412433d3562f3aa9fe12b7",
"parentId": "17662",
"isLeaf": false,
"molecule": {
"id": "sa_5b412433d3562f3aa9fe12b7",
"inchikey": "VPENPNZYTNWJNP-UHFFFAOYSA-N",
"smiles": "Cc1cc(F)c(N)cc1Br"
},
"smiles": "Cc1cc(F)c(N)cc1Br",
"reactionStepId": "sa_44d8f7538618b8fbe58172b3",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20150119392A1;0135;1682540\",\"rsmi\":\"O=[N+:7]([O-])[c:6]1[c:4]([F:5])[cH:3][c:2]([CH3:1])[c:9]([Br:10])[cH:8]1>CCO.[H][H].[Ni]>[CH3:1][c:2]1[cH:3][c:4]([F:5])[c:6]([NH2:7])[cH:8][c:9]1[Br:10]\"},\"mapped_reaction_smiles\":\"O=[N+:7]([O-])[c:6]1[c:4]([F:5])[cH:3][c:2]([CH3:1])[c:9]([Br:10])[cH:8]1>CCO.[H][H].[Ni]>[CH3:1][c:2]1[cH:3][c:4]([F:5])[c:6]([NH2:7])[cH:8][c:9]1[Br:10]\"}",
"reactionStep": {
"id": "sa_44d8f7538618b8fbe58172b3",
"reactionHash": "f03a6cd551f195f9a3133cee1c79690b933bb1c138561678678a1f02132d5ced"
},
"children": [
{
"id": "17665",
"routeId": "sa_57e87030bbaafcf090eab1b8",
"moleculeId": "sa_84124fe9ccd1da592b4cbd5e",
"parentId": "17664",
"isLeaf": false,
"molecule": {
"id": "sa_84124fe9ccd1da592b4cbd5e",
"inchikey": "VMXDJIHJOUZBAW-UHFFFAOYSA-N",
"smiles": "Cc1cc(F)c([N+](=O)[O-])cc1Br"
},
"smiles": "Cc1cc(F)c([N+](=O)[O-])cc1Br",
"reactionStepId": "sa_62633687a26c7b7c66133c3a",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20150119392A1;0134;1682539\",\"rsmi\":\"O[N+:7](=[O:8])[O-:9].[CH3:1][c:2]1[c:3]([Br:4])[cH:5][cH:6][c:10]([F:11])[cH:12]1>O=S(=O)(O)O>[CH3:1][c:2]1[c:3]([Br:4])[cH:5][c:6]([N+:7](=[O:8])[O-:9])[c:10]([F:11])[cH:12]1\"},\"mapped_reaction_smiles\":\"O[N+:7](=[O:8])[O-:9].[CH3:1][c:2]1[c:3]([Br:4])[cH:5][cH:6][c:10]([F:11])[cH:12]1>O=S(=O)(O)O>[CH3:1][c:2]1[c:3]([Br:4])[cH:5][c:6]([N+:7](=[O:8])[O-:9])[c:10]([F:11])[cH:12]1\"}",
"reactionStep": {
"id": "sa_62633687a26c7b7c66133c3a",
"reactionHash": "3412f6db699c57e8474b88859ea8c508db9c6cf828426665ce772c2a7bd5a654"
},
"children": [
{
"id": "17666",
"routeId": "sa_57e87030bbaafcf090eab1b8",
"moleculeId": "sa_edac0a7fd043198784a28dd9",
"parentId": "17665",
"isLeaf": true,
"molecule": {
"id": "sa_edac0a7fd043198784a28dd9",
"inchikey": "GRYLNZFGIOXLOG-UHFFFAOYSA-N",
"smiles": "O=[N+]([O-])O"
},
"smiles": "O=[N+]([O-])O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "17667",
"routeId": "sa_57e87030bbaafcf090eab1b8",
"moleculeId": "sa_acda498d6c2b8b1a3bfa7f72",
"parentId": "17665",
"isLeaf": true,
"molecule": {
"id": "sa_acda498d6c2b8b1a3bfa7f72",
"inchikey": "RJPNVPITBYXBNB-UHFFFAOYSA-N",
"smiles": "Cc1cc(F)ccc1Br"
},
"smiles": "Cc1cc(F)ccc1Br",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
}
]
}
]
},
{
"id": "17668",
"routeId": "sa_57e87030bbaafcf090eab1b8",
"moleculeId": "sa_c5983e5c83f6ed21452ea02c",
"parentId": "17659",
"isLeaf": true,
"molecule": {
"id": "sa_c5983e5c83f6ed21452ea02c",
"inchikey": "GPWHFPWZAPOYNO-UHFFFAOYSA-N",
"smiles": "CC(C)(C)CCN"
},
"smiles": "CC(C)(C)CCN",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "17669",
"routeId": "sa_57e87030bbaafcf090eab1b8",
"moleculeId": "sa_8fed6f03e35fc20238f32238",
"parentId": "17658",
"isLeaf": false,
"molecule": {
"id": "sa_8fed6f03e35fc20238f32238",
"inchikey": "KSOYQIUBKFMXOE-UHFFFAOYSA-N",
"smiles": "CSc1ncc2cc(OS(=O)(=O)C(F)(F)F)c(C)nc2n1"
},
"smiles": "CSc1ncc2cc(OS(=O)(=O)C(F)(F)F)c(C)nc2n1",
"reactionStepId": "sa_ffb0a7ebb39f15e199a3a2d4",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20150119392A1;0157;1682547\",\"rsmi\":\"O=S(=O)(O[S:12](=[O:13])(=[O:14])[C:15]([F:16])([F:17])[F:18])C(F)(F)F.[CH3:1][S:2][c:3]1[n:4][c:5]2[c:6]([cH:7][n:8]1)[cH:9][c:10]([OH:11])[c:19]([CH3:20])[n:21]2>ClCCl.c1ccncc1>[CH3:1][S:2][c:3]1[n:4][c:5]2[c:6]([cH:7][n:8]1)[cH:9][c:10]([O:11][S:12](=[O:13])(=[O:14])[C:15]([F:16])([F:17])[F:18])[c:19]([CH3:20])[n:21]2\"},\"mapped_reaction_smiles\":\"O=S(=O)(O[S:12](=[O:13])(=[O:14])[C:15]([F:16])([F:17])[F:18])C(F)(F)F.[CH3:1][S:2][c:3]1[n:4][c:5]2[c:6]([cH:7][n:8]1)[cH:9][c:10]([OH:11])[c:19]([CH3:20])[n:21]2>ClCCl.c1ccncc1>[CH3:1][S:2][c:3]1[n:4][c:5]2[c:6]([cH:7][n:8]1)[cH:9][c:10]([O:11][S:12](=[O:13])(=[O:14])[C:15]([F:16])([F:17])[F:18])[c:19]([CH3:20])[n:21]2\"}",
"reactionStep": {
"id": "sa_ffb0a7ebb39f15e199a3a2d4",
"reactionHash": "b692fe851cd7b8197795e7d9177b5783ce5ecbd4c4125125bf158b0e7bcd16a3"
},
"children": [
{
"id": "17670",
"routeId": "sa_57e87030bbaafcf090eab1b8",
"moleculeId": "sa_bb16a7d81cfa42473dcd057f",
"parentId": "17669",
"isLeaf": true,
"molecule": {
"id": "sa_bb16a7d81cfa42473dcd057f",
"inchikey": "FTVXKEIBWFHBIF-UHFFFAOYSA-N",
"smiles": "CSc1ncc2cc(O)c(C)nc2n1"
},
"smiles": "CSc1ncc2cc(O)c(C)nc2n1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "17671",
"routeId": "sa_57e87030bbaafcf090eab1b8",
"moleculeId": "sa_d8869d189c1f39359fac1c8b",
"parentId": "17669",
"isLeaf": true,
"molecule": {
"id": "sa_d8869d189c1f39359fac1c8b",
"inchikey": "WJKHJLXJJJATHN-UHFFFAOYSA-N",
"smiles": "O=S(=O)(OS(=O)(=O)C(F)(F)F)C(F)(F)F"
},
"smiles": "O=S(=O)(OS(=O)(=O)C(F)(F)F)C(F)(F)F",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
]
},
{
"id": "17672",
"routeId": "sa_57e87030bbaafcf090eab1b8",
"moleculeId": "sa_c9679fdd876f32f86b77fb69",
"parentId": "17657",
"isLeaf": true,
"molecule": {
"id": "sa_c9679fdd876f32f86b77fb69",
"inchikey": "QGZKDVFQNNGYKY-UHFFFAOYSA-N",
"smiles": "N"
},
"smiles": "N",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
},
{
"id": "17673",
"routeId": "sa_57e87030bbaafcf090eab1b8",
"moleculeId": "sa_a7893fcf81826693d9b4bed4",
"parentId": "17656",
"isLeaf": true,
"molecule": {
"id": "sa_a7893fcf81826693d9b4bed4",
"inchikey": "WFDIJRYMOXRFFG-UHFFFAOYSA-N",
"smiles": "CC(=O)OC(C)=O"
},
"smiles": "CC(=O)OC(C)=O",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
}
]
}
}