Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
COc1cc(OC)c2c(=O)[nH]c(-c3ccc(OCCNC(C)C)c(-c4ccc(C(=O)N(C)C)cc4)n3)nc2c1
InChiKey
ZXPJHPPOYHOLCD-UHFFFAOYSA-N
Route Signature
e23848d2a071fb86283de83a11c93278abf29728542f55f6d66ac4cd784b8a97
Synthesis route with 7 steps
Route tree structure (JSON format)
{
"route": {
"id": "sa_f700d6fdd6bb4e77d11fefee",
"signature": "e23848d2a071fb86283de83a11c93278abf29728542f55f6d66ac4cd784b8a97",
"contentHash": "e6a13c0d6f90fa5a6b08d5561a698c19750917cf8123d7e164602eefdbabd375",
"length": 7,
"isConvergent": false
},
"target": {
"id": "sa_492ce2eea3c429c50ba611a8",
"benchmarkSetId": "61e696668b63e77d7c2a29c0821768e1c383de8313852d6e995224859494442e",
"targetId": "n5-00467",
"moleculeId": "sa_7d4492259491ace82fb30607",
"smiles": "COc1cc(OC)c2c(=O)[nH]c(-c3ccc(OCCNC(C)C)c(-c4ccc(C(=O)N(C)C)cc4)n3)nc2c1",
"routeLength": 7,
"isConvergent": false,
"metadata": null,
"molecule": {
"id": "sa_7d4492259491ace82fb30607",
"inchikey": "ZXPJHPPOYHOLCD-UHFFFAOYSA-N",
"smiles": "COc1cc(OC)c2c(=O)[nH]c(-c3ccc(OCCNC(C)C)c(-c4ccc(C(=O)N(C)C)cc4)n3)nc2c1"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "13322",
"routeId": "sa_f700d6fdd6bb4e77d11fefee",
"moleculeId": "sa_7d4492259491ace82fb30607",
"parentId": null,
"isLeaf": false,
"molecule": {
"id": "sa_7d4492259491ace82fb30607",
"inchikey": "ZXPJHPPOYHOLCD-UHFFFAOYSA-N",
"smiles": "COc1cc(OC)c2c(=O)[nH]c(-c3ccc(OCCNC(C)C)c(-c4ccc(C(=O)N(C)C)cc4)n3)nc2c1"
},
"smiles": "COc1cc(OC)c2c(=O)[nH]c(-c3ccc(OCCNC(C)C)c(-c4ccc(C(=O)N(C)C)cc4)n3)nc2c1",
"reactionStepId": "sa_d847317152461acd3b69c70e",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20140140956A1;0742;1526351\",\"rsmi\":\"Br[CH2:19][CH2:18][O:17][c:16]1[cH:15][cH:14][c:13](-[c:12]2[nH:11][c:9](=[O:10])[c:8]3[c:5]([O:6][CH3:7])[cH:4][c:3]([O:2][CH3:1])[cH:39][c:38]3[n:37]2)[n:36][c:24]1-[c:25]1[cH:26][cH:27][c:28]([C:29](=[O:30])[N:31]([CH3:32])[CH3:33])[cH:34][cH:35]1.[NH2:20][CH:21]([CH3:22])[CH3:23]>CS(C)=O>[CH3:1][O:2][c:3]1[cH:4][c:5]([O:6][CH3:7])[c:8]2[c:9](=[O:10])[nH:11][c:12](-[c:13]3[cH:14][cH:15][c:16]([O:17][CH2:18][CH2:19][NH:20][CH:21]([CH3:22])[CH3:23])[c:24](-[c:25]4[cH:26][cH:27][c:28]([C:29](=[O:30])[N:31]([CH3:32])[CH3:33])[cH:34][cH:35]4)[n:36]3)[n:37][c:38]2[cH:39]1\"},\"mapped_reaction_smiles\":\"Br[CH2:19][CH2:18][O:17][c:16]1[cH:15][cH:14][c:13](-[c:12]2[nH:11][c:9](=[O:10])[c:8]3[c:5]([O:6][CH3:7])[cH:4][c:3]([O:2][CH3:1])[cH:39][c:38]3[n:37]2)[n:36][c:24]1-[c:25]1[cH:26][cH:27][c:28]([C:29](=[O:30])[N:31]([CH3:32])[CH3:33])[cH:34][cH:35]1.[NH2:20][CH:21]([CH3:22])[CH3:23]>CS(C)=O>[CH3:1][O:2][c:3]1[cH:4][c:5]([O:6][CH3:7])[c:8]2[c:9](=[O:10])[nH:11][c:12](-[c:13]3[cH:14][cH:15][c:16]([O:17][CH2:18][CH2:19][NH:20][CH:21]([CH3:22])[CH3:23])[c:24](-[c:25]4[cH:26][cH:27][c:28]([C:29](=[O:30])[N:31]([CH3:32])[CH3:33])[cH:34][cH:35]4)[n:36]3)[n:37][c:38]2[cH:39]1\"}",
"reactionStep": {
"id": "sa_d847317152461acd3b69c70e",
"reactionHash": "dcecf5d0052b455cef9c6ec87ee820929363f612a0eb2b451f9939cc13f73286"
},
"children": [
{
"id": "13323",
"routeId": "sa_f700d6fdd6bb4e77d11fefee",
"moleculeId": "sa_2e72c1c53065e4af6ee24789",
"parentId": "13322",
"isLeaf": true,
"molecule": {
"id": "sa_2e72c1c53065e4af6ee24789",
"inchikey": "JJWLVOIRVHMVIS-UHFFFAOYSA-N",
"smiles": "CC(C)N"
},
"smiles": "CC(C)N",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "13324",
"routeId": "sa_f700d6fdd6bb4e77d11fefee",
"moleculeId": "sa_83dc8a5b088bcea6b91fd81d",
"parentId": "13322",
"isLeaf": false,
"molecule": {
"id": "sa_83dc8a5b088bcea6b91fd81d",
"inchikey": "OGOSRBMKLUKBQF-UHFFFAOYSA-N",
"smiles": "COc1cc(OC)c2c(=O)[nH]c(-c3ccc(OCCBr)c(-c4ccc(C(=O)N(C)C)cc4)n3)nc2c1"
},
"smiles": "COc1cc(OC)c2c(=O)[nH]c(-c3ccc(OCCBr)c(-c4ccc(C(=O)N(C)C)cc4)n3)nc2c1",
"reactionStepId": "sa_619ff604f656b82aad52038b",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20140140956A1;0741;1526350\",\"rsmi\":\"BrP(Br)[Br:20].O[CH2:19][CH2:18][O:17][c:16]1[cH:15][cH:14][c:13](-[c:12]2[nH:11][c:9](=[O:10])[c:8]3[c:5]([O:6][CH3:7])[cH:4][c:3]([O:2][CH3:1])[cH:36][c:35]3[n:34]2)[n:33][c:21]1-[c:22]1[cH:23][cH:24][c:25]([C:26](=[O:27])[N:28]([CH3:29])[CH3:30])[cH:31][cH:32]1>CN(C)C=O>[CH3:1][O:2][c:3]1[cH:4][c:5]([O:6][CH3:7])[c:8]2[c:9](=[O:10])[nH:11][c:12](-[c:13]3[cH:14][cH:15][c:16]([O:17][CH2:18][CH2:19][Br:20])[c:21](-[c:22]4[cH:23][cH:24][c:25]([C:26](=[O:27])[N:28]([CH3:29])[CH3:30])[cH:31][cH:32]4)[n:33]3)[n:34][c:35]2[cH:36]1\"},\"mapped_reaction_smiles\":\"BrP(Br)[Br:20].O[CH2:19][CH2:18][O:17][c:16]1[cH:15][cH:14][c:13](-[c:12]2[nH:11][c:9](=[O:10])[c:8]3[c:5]([O:6][CH3:7])[cH:4][c:3]([O:2][CH3:1])[cH:36][c:35]3[n:34]2)[n:33][c:21]1-[c:22]1[cH:23][cH:24][c:25]([C:26](=[O:27])[N:28]([CH3:29])[CH3:30])[cH:31][cH:32]1>CN(C)C=O>[CH3:1][O:2][c:3]1[cH:4][c:5]([O:6][CH3:7])[c:8]2[c:9](=[O:10])[nH:11][c:12](-[c:13]3[cH:14][cH:15][c:16]([O:17][CH2:18][CH2:19][Br:20])[c:21](-[c:22]4[cH:23][cH:24][c:25]([C:26](=[O:27])[N:28]([CH3:29])[CH3:30])[cH:31][cH:32]4)[n:33]3)[n:34][c:35]2[cH:36]1\"}",
"reactionStep": {
"id": "sa_619ff604f656b82aad52038b",
"reactionHash": "12cfbc2bdefc762e9d96046b5deb5ea424c96a9a9a2a54bf8227e9f81b5b9c31"
},
"children": [
{
"id": "13325",
"routeId": "sa_f700d6fdd6bb4e77d11fefee",
"moleculeId": "sa_dffdccbce5a44ffb8b04e1d2",
"parentId": "13324",
"isLeaf": true,
"molecule": {
"id": "sa_dffdccbce5a44ffb8b04e1d2",
"inchikey": "IPNPIHIZVLFAFP-UHFFFAOYSA-N",
"smiles": "BrP(Br)Br"
},
"smiles": "BrP(Br)Br",
"reactionStepId": null,
"template": null,
"metadata": null,
"reactionStep": null,
"children": []
},
{
"id": "13326",
"routeId": "sa_f700d6fdd6bb4e77d11fefee",
"moleculeId": "sa_ff3b5cb9403344db82974d4a",
"parentId": "13324",
"isLeaf": false,
"molecule": {
"id": "sa_ff3b5cb9403344db82974d4a",
"inchikey": "WBHSTJNCAJNYER-UHFFFAOYSA-N",
"smiles": "COc1cc(OC)c2c(=O)[nH]c(-c3ccc(OCCO)c(-c4ccc(C(=O)N(C)C)cc4)n3)nc2c1"
},
"smiles": "COc1cc(OC)c2c(=O)[nH]c(-c3ccc(OCCO)c(-c4ccc(C(=O)N(C)C)cc4)n3)nc2c1",
"reactionStepId": "sa_2c2837d6f190260522a841ea",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20140140956A1;0731;1526343\",\"rsmi\":\"CC(C)(C)[Si](C)(C)[O:20][CH2:19][CH2:18][O:17][c:16]1[cH:15][cH:14][c:13](-[c:12]2[nH:11][c:9](=[O:10])[c:8]3[c:5]([O:6][CH3:7])[cH:4][c:3]([O:2][CH3:1])[cH:36][c:35]3[n:34]2)[n:33][c:21]1-[c:22]1[cH:23][cH:24][c:25]([C:26](=[O:27])[N:28]([CH3:29])[CH3:30])[cH:31][cH:32]1>C1CCOC1.CCCC[N+](CCCC)(CCCC)CCCC.F>[CH3:1][O:2][c:3]1[cH:4][c:5]([O:6][CH3:7])[c:8]2[c:9](=[O:10])[nH:11][c:12](-[c:13]3[cH:14][cH:15][c:16]([O:17][CH2:18][CH2:19][OH:20])[c:21](-[c:22]4[cH:23][cH:24][c:25]([C:26](=[O:27])[N:28]([CH3:29])[CH3:30])[cH:31][cH:32]4)[n:33]3)[n:34][c:35]2[cH:36]1\"},\"mapped_reaction_smiles\":\"CC(C)(C)[Si](C)(C)[O:20][CH2:19][CH2:18][O:17][c:16]1[cH:15][cH:14][c:13](-[c:12]2[nH:11][c:9](=[O:10])[c:8]3[c:5]([O:6][CH3:7])[cH:4][c:3]([O:2][CH3:1])[cH:36][c:35]3[n:34]2)[n:33][c:21]1-[c:22]1[cH:23][cH:24][c:25]([C:26](=[O:27])[N:28]([CH3:29])[CH3:30])[cH:31][cH:32]1>C1CCOC1.CCCC[N+](CCCC)(CCCC)CCCC.F>[CH3:1][O:2][c:3]1[cH:4][c:5]([O:6][CH3:7])[c:8]2[c:9](=[O:10])[nH:11][c:12](-[c:13]3[cH:14][cH:15][c:16]([O:17][CH2:18][CH2:19][OH:20])[c:21](-[c:22]4[cH:23][cH:24][c:25]([C:26](=[O:27])[N:28]([CH3:29])[CH3:30])[cH:31][cH:32]4)[n:33]3)[n:34][c:35]2[cH:36]1\"}",
"reactionStep": {
"id": "sa_2c2837d6f190260522a841ea",
"reactionHash": "32b4c3a81617ee72fd974c68f62de901a54c16696762c136300d8468e6b57684"
},
"children": [
{
"id": "13327",
"routeId": "sa_f700d6fdd6bb4e77d11fefee",
"moleculeId": "sa_24b9734d4704612362713677",
"parentId": "13326",
"isLeaf": false,
"molecule": {
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"inchikey": "HPRCKEFZLJGWHE-UHFFFAOYSA-N",
"smiles": "COc1cc(OC)c2c(=O)[nH]c(-c3ccc(OCCO[Si](C)(C)C(C)(C)C)c(-c4ccc(C(=O)N(C)C)cc4)n3)nc2c1"
},
"smiles": "COc1cc(OC)c2c(=O)[nH]c(-c3ccc(OCCO[Si](C)(C)C(C)(C)C)c(-c4ccc(C(=O)N(C)C)cc4)n3)nc2c1",
"reactionStepId": "sa_1c13ef7211fb115f0e39b6c2",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20140140956A1;0730;1526342\",\"rsmi\":\"O=[CH:12][c:13]1[cH:14][cH:15][c:16]([O:17][CH2:18][CH2:19][O:20][Si:21]([CH3:22])([CH3:23])[C:24]([CH3:25])([CH3:26])[CH3:27])[c:28](-[c:29]2[cH:30][cH:31][c:32]([C:33](=[O:34])[N:35]([CH3:36])[CH3:37])[cH:38][cH:39]2)[n:40]1.[CH3:1][O:2][c:3]1[cH:4][c:5]([O:6][CH3:7])[c:8]([C:9](=[O:10])[NH2:11])[c:42]([NH2:41])[cH:43]1>CC(=O)N(C)C.Cc1ccc(S(=O)(=O)O)cc1.O.O=S(O)O.[Na+]>[CH3:1][O:2][c:3]1[cH:4][c:5]([O:6][CH3:7])[c:8]2[c:9](=[O:10])[nH:11][c:12](-[c:13]3[cH:14][cH:15][c:16]([O:17][CH2:18][CH2:19][O:20][Si:21]([CH3:22])([CH3:23])[C:24]([CH3:25])([CH3:26])[CH3:27])[c:28](-[c:29]4[cH:30][cH:31][c:32]([C:33](=[O:34])[N:35]([CH3:36])[CH3:37])[cH:38][cH:39]4)[n:40]3)[n:41][c:42]2[cH:43]1\"},\"mapped_reaction_smiles\":\"O=[CH:12][c:13]1[cH:14][cH:15][c:16]([O:17][CH2:18][CH2:19][O:20][Si:21]([CH3:22])([CH3:23])[C:24]([CH3:25])([CH3:26])[CH3:27])[c:28](-[c:29]2[cH:30][cH:31][c:32]([C:33](=[O:34])[N:35]([CH3:36])[CH3:37])[cH:38][cH:39]2)[n:40]1.[CH3:1][O:2][c:3]1[cH:4][c:5]([O:6][CH3:7])[c:8]([C:9](=[O:10])[NH2:11])[c:42]([NH2:41])[cH:43]1>CC(=O)N(C)C.Cc1ccc(S(=O)(=O)O)cc1.O.O=S(O)O.[Na+]>[CH3:1][O:2][c:3]1[cH:4][c:5]([O:6][CH3:7])[c:8]2[c:9](=[O:10])[nH:11][c:12](-[c:13]3[cH:14][cH:15][c:16]([O:17][CH2:18][CH2:19][O:20][Si:21]([CH3:22])([CH3:23])[C:24]([CH3:25])([CH3:26])[CH3:27])[c:28](-[c:29]4[cH:30][cH:31][c:32]([C:33](=[O:34])[N:35]([CH3:36])[CH3:37])[cH:38][cH:39]4)[n:40]3)[n:41][c:42]2[cH:43]1\"}",
"reactionStep": {
"id": "sa_1c13ef7211fb115f0e39b6c2",
"reactionHash": "5417d6294228784c5f33adddbcd1a8df9b98b166070902c5afc2cc1803d99bf4"
},
"children": [
{
"id": "13328",
"routeId": "sa_f700d6fdd6bb4e77d11fefee",
"moleculeId": "sa_ce725f50509f8f489e47d140",
"parentId": "13327",
"isLeaf": false,
"molecule": {
"id": "sa_ce725f50509f8f489e47d140",
"inchikey": "CJLJBSDXRUBIMR-UHFFFAOYSA-N",
"smiles": "CN(C)C(=O)c1ccc(-c2nc(C=O)ccc2OCCO[Si](C)(C)C(C)(C)C)cc1"
},
"smiles": "CN(C)C(=O)c1ccc(-c2nc(C=O)ccc2OCCO[Si](C)(C)C(C)(C)C)cc1",
"reactionStepId": "sa_02890cbefe6a03efe9abe1d7",
"template": null,
"metadata": "{\"annotations\":{\"ID\":\"US20140140956A1;0729;1526341\",\"rsmi\":\"Br[c:10]1[n:11][c:12]([CH:13]=[O:14])[cH:15][cH:16][c:17]1[O:18][CH2:19][CH2:20][O:21][Si:22]([CH3:23])([CH3:24])[C:25]([CH3:26])([CH3:27])[CH3:28].OB(O)[c:9]1[cH:8][cH:7][c:6]([C:4]([N:2]([CH3:1])[CH3:3])=[O:5])[cH:30][cH:29]1>O=C(O)O.[Na+].[Na+].c1ccc([PH](c2ccccc2)(c2ccccc2)[Pd]([PH](c2ccccc2)(c2ccccc2)c2ccccc2)([PH](c2ccccc2)(c2ccccc2)c2ccccc2)[PH](c2ccccc2)(c2ccccc2)c2ccccc2)cc1>[CH3:1][N:2]([CH3:3])[C:4](=[O:5])[c:6]1[cH:7][cH:8][c:9](-[c:10]2[n:11][c:12]([CH:13]=[O:14])[cH:15][cH:16][c:17]2[O:18][CH2:19][CH2:20][O:21][Si:22]([CH3:23])([CH3:24])[C:25]([CH3:26])([CH3:27])[CH3:28])[cH:29][cH:30]1\"},\"mapped_reaction_smiles\":\"Br[c:10]1[n:11][c:12]([CH:13]=[O:14])[cH:15][cH:16][c:17]1[O:18][CH2:19][CH2:20][O:21][Si:22]([CH3:23])([CH3:24])[C:25]([CH3:26])([CH3:27])[CH3:28].OB(O)[c:9]1[cH:8][cH:7][c:6]([C:4]([N:2]([CH3:1])[CH3:3])=[O:5])[cH:30][cH:29]1>O=C(O)O.[Na+].[Na+].c1ccc([PH](c2ccccc2)(c2ccccc2)[Pd]([PH](c2ccccc2)(c2ccccc2)c2ccccc2)([PH](c2ccccc2)(c2ccccc2)c2ccccc2)[PH](c2ccccc2)(c2ccccc2)c2ccccc2)cc1>[CH3:1][N:2]([CH3:3])[C:4](=[O:5])[c:6]1[cH:7][cH:8][c:9](-[c:10]2[n:11][c:12]([CH:13]=[O:14])[cH:15][cH:16][c:17]2[O:18][CH2:19][CH2:20][O:21][Si:22]([CH3:23])([CH3:24])[C:25]([CH3:26])([CH3:27])[CH3:28])[cH:29][cH:30]1\"}",
"reactionStep": {
"id": "sa_02890cbefe6a03efe9abe1d7",
"reactionHash": "f13ae69b9a009e184b360b524f958a7e839ddea627c937fa69df7b10692df55a"
},
"children": [
{
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"routeId": "sa_f700d6fdd6bb4e77d11fefee",
"moleculeId": "sa_c2689fef14dcffc8b63e8556",
"parentId": "13328",
"isLeaf": true,
"molecule": {
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"inchikey": "QJYYVSIRDJVQJW-UHFFFAOYSA-N",
"smiles": "CN(C)C(=O)c1ccc(B(O)O)cc1"
},
"smiles": "CN(C)C(=O)c1ccc(B(O)O)cc1",
"reactionStepId": null,
"template": null,
"metadata": null,
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"children": []
},
{
"id": "13330",
"routeId": "sa_f700d6fdd6bb4e77d11fefee",
"moleculeId": "sa_926a0689b36eda0f1e29e800",
"parentId": "13328",
"isLeaf": false,
"molecule": {
"id": "sa_926a0689b36eda0f1e29e800",
"inchikey": "XRONLMGGBLHYLC-UHFFFAOYSA-N",
"smiles": "CC(C)(C)[Si](C)(C)OCCOc1ccc(C=O)nc1Br"
},
"smiles": "CC(C)(C)[Si](C)(C)OCCOc1ccc(C=O)nc1Br",
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