Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
O=C(Nc1cn(CCNCc2cccnc2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12
InChiKey
QFWUMTOXALGEDY-UHFFFAOYSA-N
Route Signature
2e58a596f0ec392f370821128cb7d49b5cdd8cb70383899dcc77277ffbfeaf95
Synthesis route with 7 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_ae388b8d0d5dc23656318b7e",
"signature": "2e58a596f0ec392f370821128cb7d49b5cdd8cb70383899dcc77277ffbfeaf95",
"contentHash": "02d256b0ced432152cfb48e92f6ac7d33afe7260a87e8a02dddf0fbde4bf8ebf",
"length": 7,
"isConvergent": false
},
"target": {
"id": "sa_1f52aebf05394fe3cb789d30",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-00133",
"moleculeId": "sa_dd3475b25004b5a0950db197",
"smiles": "O=C(Nc1cn(CCNCc2cccnc2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12",
"routeLength": 7,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_dd3475b25004b5a0950db197",
"inchikey": "QFWUMTOXALGEDY-UHFFFAOYSA-N",
"smiles": "O=C(Nc1cn(CCNCc2cccnc2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "12514",
"routeId": "sa_ae388b8d0d5dc23656318b7e",
"moleculeId": "sa_dd3475b25004b5a0950db197",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_dd3475b25004b5a0950db197",
"inchikey": "QFWUMTOXALGEDY-UHFFFAOYSA-N",
"smiles": "O=C(Nc1cn(CCNCc2cccnc2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12"
},
"smiles": "O=C(Nc1cn(CCNCc2cccnc2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12",
"reactionStepId": "sa_a33bfbb82a572477d69bb702",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20160237086A1;0859;1924277\",\"rsmi\":\"Br[CH2:8][CH2:7][n:6]1[cH:5][c:4]([NH:3][C:2](=[O:1])[c:30]2[c:31]3[n:32][cH:33][cH:34][cH:35][n:36]3[n:37][cH:38]2)[c:18](-[c:19]2[c:20]([O:21][CH:22]([F:23])[F:24])[cH:25][cH:26][c:27]([Cl:28])[cH:29]2)[n:17]1.[NH2:9][CH2:10][c:11]1[cH:12][cH:13][cH:14][n:15][cH:16]1>CC#N>[O:1]=[C:2]([NH:3][c:4]1[cH:5][n:6]([CH2:7][CH2:8][NH:9][CH2:10][c:11]2[cH:12][cH:13][cH:14][n:15][cH:16]2)[n:17][c:18]1-[c:19]1[c:20]([O:21][CH:22]([F:23])[F:24])[cH:25][cH:26][c:27]([Cl:28])[cH:29]1)[c:30]1[c:31]2[n:32][cH:33][cH:34][cH:35][n:36]2[n:37][cH:38]1\"},\"mapped_reaction_smiles\":\"Br[CH2:8][CH2:7][n:6]1[cH:5][c:4]([NH:3][C:2](=[O:1])[c:30]2[c:31]3[n:32][cH:33][cH:34][cH:35][n:36]3[n:37][cH:38]2)[c:18](-[c:19]2[c:20]([O:21][CH:22]([F:23])[F:24])[cH:25][cH:26][c:27]([Cl:28])[cH:29]2)[n:17]1.[NH2:9][CH2:10][c:11]1[cH:12][cH:13][cH:14][n:15][cH:16]1>CC#N>[O:1]=[C:2]([NH:3][c:4]1[cH:5][n:6]([CH2:7][CH2:8][NH:9][CH2:10][c:11]2[cH:12][cH:13][cH:14][n:15][cH:16]2)[n:17][c:18]1-[c:19]1[c:20]([O:21][CH:22]([F:23])[F:24])[cH:25][cH:26][c:27]([Cl:28])[cH:29]1)[c:30]1[c:31]2[n:32][cH:33][cH:34][cH:35][n:36]2[n:37][cH:38]1\"}",
"reactionStep": {
"id": "sa_a33bfbb82a572477d69bb702",
"reactionHash": "c8ca16a155dd9e9cc65cc7dc63e1b39e8d135626098191e99ca955930dba5071"
},
"children": [
{
"id": "12515",
"routeId": "sa_ae388b8d0d5dc23656318b7e",
"moleculeId": "sa_c1440b0d138975d9344b556d",
"parentId": "12514",
"isLeaf": true,
"molecule": {
"id": "sa_c1440b0d138975d9344b556d",
"inchikey": "HDOUGSFASVGDCS-UHFFFAOYSA-N",
"smiles": "NCc1cccnc1"
},
"smiles": "NCc1cccnc1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "12516",
"routeId": "sa_ae388b8d0d5dc23656318b7e",
"moleculeId": "sa_f14fa9f391d90efb313ca012",
"parentId": "12514",
"isLeaf": false,
"molecule": {
"id": "sa_f14fa9f391d90efb313ca012",
"inchikey": "WLIHUSYCZPKHAM-UHFFFAOYSA-N",
"smiles": "O=C(Nc1cn(CCBr)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12"
},
"smiles": "O=C(Nc1cn(CCBr)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12",
"reactionStepId": "sa_1c42d3606aec7a7654bfcab0",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20160237086A1;0692;1924236\",\"rsmi\":\"Br[CH2:7][CH2:8][Br:9].[O:1]=[C:2]([NH:3][c:4]1[cH:5][nH:6][n:10][c:11]1-[c:12]1[c:13]([O:14][CH:15]([F:16])[F:17])[cH:18][cH:19][c:20]([Cl:21])[cH:22]1)[c:23]1[c:24]2[n:25][cH:26][cH:27][cH:28][n:29]2[n:30][cH:31]1>C1CCOC1.O=C(O)O.[Cs+].[Cs+]>[O:1]=[C:2]([NH:3][c:4]1[cH:5][n:6]([CH2:7][CH2:8][Br:9])[n:10][c:11]1-[c:12]1[c:13]([O:14][CH:15]([F:16])[F:17])[cH:18][cH:19][c:20]([Cl:21])[cH:22]1)[c:23]1[c:24]2[n:25][cH:26][cH:27][cH:28][n:29]2[n:30][cH:31]1\"},\"mapped_reaction_smiles\":\"Br[CH2:7][CH2:8][Br:9].[O:1]=[C:2]([NH:3][c:4]1[cH:5][nH:6][n:10][c:11]1-[c:12]1[c:13]([O:14][CH:15]([F:16])[F:17])[cH:18][cH:19][c:20]([Cl:21])[cH:22]1)[c:23]1[c:24]2[n:25][cH:26][cH:27][cH:28][n:29]2[n:30][cH:31]1>C1CCOC1.O=C(O)O.[Cs+].[Cs+]>[O:1]=[C:2]([NH:3][c:4]1[cH:5][n:6]([CH2:7][CH2:8][Br:9])[n:10][c:11]1-[c:12]1[c:13]([O:14][CH:15]([F:16])[F:17])[cH:18][cH:19][c:20]([Cl:21])[cH:22]1)[c:23]1[c:24]2[n:25][cH:26][cH:27][cH:28][n:29]2[n:30][cH:31]1\"}",
"reactionStep": {
"id": "sa_1c42d3606aec7a7654bfcab0",
"reactionHash": "bec24d4474408562ed121a2b0868bbaeab6d8a6a989af90370cb139f617372e8"
},
"children": [
{
"id": "12517",
"routeId": "sa_ae388b8d0d5dc23656318b7e",
"moleculeId": "sa_d33c45e291d19ce96d42306e",
"parentId": "12516",
"isLeaf": false,
"molecule": {
"id": "sa_d33c45e291d19ce96d42306e",
"inchikey": "KHCFKCPXXJQHMH-UHFFFAOYSA-N",
"smiles": "O=C(Nc1c[nH]nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12"
},
"smiles": "O=C(Nc1c[nH]nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12",
"reactionStepId": "sa_e6c61c3e6248c3c49c8a123a",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20160237086A1;0607;1924199\",\"rsmi\":\"C[Si](C)(C)CCOC[n:7]1[n:6][cH:5][c:4]([NH:3][C:2](=[O:1])[c:20]2[c:21]3[n:22][cH:23][cH:24][cH:25][n:26]3[n:27][cH:28]2)[c:8]1-[c:9]1[c:10]([O:11][CH:12]([F:13])[F:14])[cH:15][cH:16][c:17]([Cl:18])[cH:19]1>CO.Cl>[O:1]=[C:2]([NH:3][c:4]1[cH:5][nH:6][n:7][c:8]1-[c:9]1[c:10]([O:11][CH:12]([F:13])[F:14])[cH:15][cH:16][c:17]([Cl:18])[cH:19]1)[c:20]1[c:21]2[n:22][cH:23][cH:24][cH:25][n:26]2[n:27][cH:28]1\"},\"mapped_reaction_smiles\":\"C[Si](C)(C)CCOC[n:7]1[n:6][cH:5][c:4]([NH:3][C:2](=[O:1])[c:20]2[c:21]3[n:22][cH:23][cH:24][cH:25][n:26]3[n:27][cH:28]2)[c:8]1-[c:9]1[c:10]([O:11][CH:12]([F:13])[F:14])[cH:15][cH:16][c:17]([Cl:18])[cH:19]1>CO.Cl>[O:1]=[C:2]([NH:3][c:4]1[cH:5][nH:6][n:7][c:8]1-[c:9]1[c:10]([O:11][CH:12]([F:13])[F:14])[cH:15][cH:16][c:17]([Cl:18])[cH:19]1)[c:20]1[c:21]2[n:22][cH:23][cH:24][cH:25][n:26]2[n:27][cH:28]1\"}",
"reactionStep": {
"id": "sa_e6c61c3e6248c3c49c8a123a",
"reactionHash": "1739108cec5afac5400d43b6d5246a72059b15b46de940f5e585b7436cde0d5a"
},
"children": [
{
"id": "12518",
"routeId": "sa_ae388b8d0d5dc23656318b7e",
"moleculeId": "sa_8165ce34038176631e9b4cb1",
"parentId": "12517",
"isLeaf": false,
"molecule": {
"id": "sa_8165ce34038176631e9b4cb1",
"inchikey": "PMHWXVXNPIFIHY-UHFFFAOYSA-N",
"smiles": "C[Si](C)(C)CCOCn1ncc(NC(=O)c2cnn3cccnc23)c1-c1cc(Cl)ccc1OC(F)F"
},
"smiles": "C[Si](C)(C)CCOCn1ncc(NC(=O)c2cnn3cccnc23)c1-c1cc(Cl)ccc1OC(F)F",
"reactionStepId": "sa_74d8c91936231fb0577f21e8",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20160237086A1;0606;1924198\",\"rsmi\":\"Cl[C:14](=[O:15])[c:16]1[c:17]2[n:18][cH:19][cH:20][cH:21][n:22]2[n:23][cH:24]1.[CH3:1][Si:2]([CH3:3])([CH3:4])[CH2:5][CH2:6][O:7][CH2:8][n:9]1[n:10][cH:11][c:12]([NH2:13])[c:25]1-[c:26]1[c:27]([O:28][CH:29]([F:30])[F:31])[cH:32][cH:33][c:34]([Cl:35])[cH:36]1>C1CCOC1.CCN(C(C)C)C(C)C>[CH3:1][Si:2]([CH3:3])([CH3:4])[CH2:5][CH2:6][O:7][CH2:8][n:9]1[n:10][cH:11][c:12]([NH:13][C:14](=[O:15])[c:16]2[c:17]3[n:18][cH:19][cH:20][cH:21][n:22]3[n:23][cH:24]2)[c:25]1-[c:26]1[c:27]([O:28][CH:29]([F:30])[F:31])[cH:32][cH:33][c:34]([Cl:35])[cH:36]1\"},\"mapped_reaction_smiles\":\"Cl[C:14](=[O:15])[c:16]1[c:17]2[n:18][cH:19][cH:20][cH:21][n:22]2[n:23][cH:24]1.[CH3:1][Si:2]([CH3:3])([CH3:4])[CH2:5][CH2:6][O:7][CH2:8][n:9]1[n:10][cH:11][c:12]([NH2:13])[c:25]1-[c:26]1[c:27]([O:28][CH:29]([F:30])[F:31])[cH:32][cH:33][c:34]([Cl:35])[cH:36]1>C1CCOC1.CCN(C(C)C)C(C)C>[CH3:1][Si:2]([CH3:3])([CH3:4])[CH2:5][CH2:6][O:7][CH2:8][n:9]1[n:10][cH:11][c:12]([NH:13][C:14](=[O:15])[c:16]2[c:17]3[n:18][cH:19][cH:20][cH:21][n:22]3[n:23][cH:24]2)[c:25]1-[c:26]1[c:27]([O:28][CH:29]([F:30])[F:31])[cH:32][cH:33][c:34]([Cl:35])[cH:36]1\"}",
"reactionStep": {
"id": "sa_74d8c91936231fb0577f21e8",
"reactionHash": "4b7d04a08751b04c6019016a50c4ae615e5e8572fdc27732e98b882cdf7dfbab"
},
"children": [
{
"id": "12519",
"routeId": "sa_ae388b8d0d5dc23656318b7e",
"moleculeId": "sa_dfcfb6be14eb218030426230",
"parentId": "12518",
"isLeaf": true,
"molecule": {
"id": "sa_dfcfb6be14eb218030426230",
"inchikey": "HNOBXHOOORODQT-UHFFFAOYSA-N",
"smiles": "O=C(Cl)c1cnn2cccnc12"
},
"smiles": "O=C(Cl)c1cnn2cccnc12",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "12520",
"routeId": "sa_ae388b8d0d5dc23656318b7e",
"moleculeId": "sa_fe5a1d4a80273ff56bb25b8a",
"parentId": "12518",
"isLeaf": false,
"molecule": {
"id": "sa_fe5a1d4a80273ff56bb25b8a",
"inchikey": "YFNLJEFXSCZEQU-UHFFFAOYSA-N",
"smiles": "C[Si](C)(C)CCOCn1ncc(N)c1-c1cc(Cl)ccc1OC(F)F"
},
"smiles": "C[Si](C)(C)CCOCn1ncc(N)c1-c1cc(Cl)ccc1OC(F)F",
"reactionStepId": "sa_37d28f6e621b7a2872d26fd4",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20160237086A1;0605;1924197\",\"rsmi\":\"O=[N+:13]([O-])[c:12]1[cH:11][n:10][n:9]([CH2:8][O:7][CH2:6][CH2:5][Si:2]([CH3:1])([CH3:3])[CH3:4])[c:14]1-[c:15]1[c:16]([O:17][CH:18]([F:19])[F:20])[cH:21][cH:22][c:23]([Cl:24])[cH:25]1>CCO.O.Cl.[Fe].N>[CH3:1][Si:2]([CH3:3])([CH3:4])[CH2:5][CH2:6][O:7][CH2:8][n:9]1[n:10][cH:11][c:12]([NH2:13])[c:14]1-[c:15]1[c:16]([O:17][CH:18]([F:19])[F:20])[cH:21][cH:22][c:23]([Cl:24])[cH:25]1\"},\"mapped_reaction_smiles\":\"O=[N+:13]([O-])[c:12]1[cH:11][n:10][n:9]([CH2:8][O:7][CH2:6][CH2:5][Si:2]([CH3:1])([CH3:3])[CH3:4])[c:14]1-[c:15]1[c:16]([O:17][CH:18]([F:19])[F:20])[cH:21][cH:22][c:23]([Cl:24])[cH:25]1>CCO.O.Cl.[Fe].N>[CH3:1][Si:2]([CH3:3])([CH3:4])[CH2:5][CH2:6][O:7][CH2:8][n:9]1[n:10][cH:11][c:12]([NH2:13])[c:14]1-[c:15]1[c:16]([O:17][CH:18]([F:19])[F:20])[cH:21][cH:22][c:23]([Cl:24])[cH:25]1\"}",
"reactionStep": {
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"reactionHash": "a9bda6a97191b7cae22e17bf45d2eb47157906912bab2c5e3e59eecc991ea3cc"
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"children": [
{
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"moleculeId": "sa_2fc328577e23649d9d9634a6",
"parentId": "12520",
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"molecule": {
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"inchikey": "OTFNZBRVDNQVMJ-UHFFFAOYSA-N",
"smiles": "C[Si](C)(C)CCOCn1ncc([N+](=O)[O-])c1-c1cc(Cl)ccc1OC(F)F"
},
"smiles": "C[Si](C)(C)CCOCn1ncc([N+](=O)[O-])c1-c1cc(Cl)ccc1OC(F)F",
"reactionStepId": "sa_f9d40c6bccc38db10bfe60a6",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20160237086A1;0604;1924196\",\"rsmi\":\"Br[c:17]1[c:18]([O:19][CH:20]([F:21])[F:22])[cH:23][cH:24][c:25]([Cl:26])[cH:27]1.[CH3:1][Si:2]([CH3:3])([CH3:4])[CH2:5][CH2:6][O:7][CH2:8][n:9]1[n:10][cH:11][c:12]([N+:13](=[O:14])[O-:15])[cH:16]1>CC(=O)N(C)C.CC(=O)O.CC(=O)O.CC(C)(C)C(=O)O.CCCCP(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2.O=C(O)O.[K+].[K+].[Pd+2]>[CH3:1][Si:2]([CH3:3])([CH3:4])[CH2:5][CH2:6][O:7][CH2:8][n:9]1[n:10][cH:11][c:12]([N+:13](=[O:14])[O-:15])[c:16]1-[c:17]1[c:18]([O:19][CH:20]([F:21])[F:22])[cH:23][cH:24][c:25]([Cl:26])[cH:27]1\"},\"mapped_reaction_smiles\":\"Br[c:17]1[c:18]([O:19][CH:20]([F:21])[F:22])[cH:23][cH:24][c:25]([Cl:26])[cH:27]1.[CH3:1][Si:2]([CH3:3])([CH3:4])[CH2:5][CH2:6][O:7][CH2:8][n:9]1[n:10][cH:11][c:12]([N+:13](=[O:14])[O-:15])[cH:16]1>CC(=O)N(C)C.CC(=O)O.CC(=O)O.CC(C)(C)C(=O)O.CCCCP(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2.O=C(O)O.[K+].[K+].[Pd+2]>[CH3:1][Si:2]([CH3:3])([CH3:4])[CH2:5][CH2:6][O:7][CH2:8][n:9]1[n:10][cH:11][c:12]([N+:13](=[O:14])[O-:15])[c:16]1-[c:17]1[c:18]([O:19][CH:20]([F:21])[F:22])[cH:23][cH:24][c:25]([Cl:26])[cH:27]1\"}",
"reactionStep": {
"id": "sa_f9d40c6bccc38db10bfe60a6",
"reactionHash": "a80ee13ce89fc7c0eb348b963269cb95be23347c3f1aa57f72b1c3209479a84b"
},
"children": [
{
"id": "12522",
"routeId": "sa_ae388b8d0d5dc23656318b7e",
"moleculeId": "sa_16be03bcd4ad714a117dc15a",
"parentId": "12521",
"isLeaf": true,
"molecule": {
"id": "sa_16be03bcd4ad714a117dc15a",
"inchikey": "UEUZRTVOLSCNIX-UHFFFAOYSA-N",
"smiles": "C[Si](C)(C)CCOCn1cc([N+](=O)[O-])cn1"
},
"smiles": "C[Si](C)(C)CCOCn1cc([N+](=O)[O-])cn1",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "12523",
"routeId": "sa_ae388b8d0d5dc23656318b7e",
"moleculeId": "sa_84657a055a72bfb39a5a8289",
"parentId": "12521",
"isLeaf": false,
"molecule": {
"id": "sa_84657a055a72bfb39a5a8289",
"inchikey": "XFRGUUPMGQRCGB-UHFFFAOYSA-N",
"smiles": "FC(F)Oc1ccc(Cl)cc1Br"
},
"smiles": "FC(F)Oc1ccc(Cl)cc1Br",
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