Molecule Details

ZHA-UNK-6154d07a-3 View Submission
CN1CCc2cc3c(cc2C1C1OC(=O)c2c1ccc1c2OCO1)OCO3
Molecular Properties
SMILES:
CN1CCc2cc3c(cc2C1C1OC(=O)c2c1ccc1c2OCO1)OCO3
MW: 367.11
Fraction sp3: 0.35
HBA: 7
HBD: 0
Rotatable Bonds: 1
TPSA: 66.46
cLogP: 2.58
Covalent Warhead: ✗
Covalent Fragment: ✗

Ester

O=C1CC(c2ccc(O)cc2)Oc2cc(O)cc(O)c21

ZHA-UNK-d0478d18-1

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O=C1C=C2CCN3Cc4cc5c(cc4C(C1O)C23)OCO5

JOH-UNI-e19b918c-1
0.309

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CCOc1c(N)c2c(c(OCC)c1OCC)C(C1c3c(cc4c(c3OC)OCO4)CCN1C)OC2=O

MAR-UCB-195bc32d-41
0.302

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CN1CCc2cc3c(cc2[C@@]12Cc1ccc4c(c1[C@@H]2C1=C(N)C(=O)NC1=O)OCO4)OCO3

BRU-UNI-248b30bc-51
0.293

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O=C1C=C2CCN3Cc4cc5c(cc4C(C1)C23)OCO5

JOH-UNI-e19b918c-2
0.283

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OC1C=C2CCN3Cc4cc5c(cc4C(C1O)C23)OCO5

MAN-UBA-9f922de6-1
0.260

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OC1C=C2CCN3Cc4cc5c(cc4C(C1O)C23)OCO5

MAR-TRE-ebcc4ad6-24
0.260

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C1=C2CCN3Cc4cc5c(cc4C(C4OC14)C23)OCO5

JOH-UNI-e19b918c-7
0.245

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C=CC(=O)N1CCc2cc3c(cc2C1)OCO3

JOH-UNI-e19b918c-13
0.242

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O=C(CCl)N1CCc2cc3c(cc2C1)OCO3

JOH-UNI-e19b918c-12
0.226

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C=CC(=O)N1Cc2cc3c(cc2C1)OCO3

JOH-UNI-e19b918c-5
0.224

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O=C1C=C2CCN(Cc3ccc4c(c3)OCO4)C2C1

JOH-UNI-e19b918c-11
0.223

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CN(C)[C@H](C(=O)c1ccc2c(c1)OCO2)C1CCC1

JOH-IMS-0f19a540-7
0.221

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O=C(CCl)N1Cc2cc3c(cc2C1)OCO3

JOH-UNI-e19b918c-10
0.221

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O=C1C=C2CCN(Cc3ccc4c(c3)OCO4)C2CC1

JOH-UNI-e19b918c-3
0.219

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O=C1C=C2CCN(C(=O)c3ccc4c(c3)OCO4)C2CC1

JOH-UNI-e19b918c-6
0.219

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CN1C(=O)/C(=N\NC(=O)c2ccc3c(c2)OCO3)c2ccccc21

ROD-LAS-d5538ff9-6
0.218

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O=C(c1ccc2c(c1)OCO2)[C@@H]1CCCNC1

JOH-IMS-0f19a540-13
0.214

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O=C(Nc1cncc2cc3c(cc12)OCO3)[C@@H]1CCOc2ccc(Cl)cc21

WIL-UCB-7ba4ac3a-1
0.214

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O=C1C=CC2Cc3cc4c(cc3CN12)OCO4

JOH-UNI-e19b918c-14
0.211

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CC(=O)Oc1ccc2c(c1)OCO2

JOH-IMS-0f19a540-3
0.209

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CC(=O)Oc1ccc2c(c1)OCO2

JOH-IMS-7e73aedd-9
0.209

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CC(=O)N1N=C(c2c(O)[nH]c(=O)n(-c3ccc(Cl)cc3)c2=O)CC1c1ccc2c(c1)OCO2

MAT-POS-b5746674-88
0.208

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O=C1NC(=S)N[C@H]1Cc1ccc2c(c1)OCO2

MAR-TRE-e86a56b5-96
0.206

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CN1CCc2cncc(NC(=O)C3CCOc4ccc(Cl)cc43)c2C1

BEN-DND-c852c98b-9
0.205

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CN1CCc2cncc(NC(=O)[C@@H]3CCOc4ccc(Cl)cc43)c2C1

BEN-DND-a7517465-9
0.205

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Cc1cc2c(cc1S(=O)(=O)N1CCN(c3ccccc3)CC1)OCO2

ROD-UFR-9b69e111-1
0.204

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O=C(c1ccc2c(c1)OCO2)N1CCCCCC1

AAR-POS-0daf6b7e-43
0.202

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CC(C)(C)C1C/C(=C\c2ccc3c(c2)OCO3)C(=O)/C(=C/c2ccc3c(c2)OCO3)C1

BRU-UNI-418e22dc-10
0.202

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Cn1c(=O)c(=O)n(CC(=O)NCc2ccc3c(c2)OCO3)c2cccnc21

MAR-TRE-d0525fbf-39
0.202

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O=C1CCC(NC(=O)C2CCOc3ccc(Cl)cc32)C1

ALP-POS-8b8a49e1-3
0.200

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C[C@@]1(Cc2ccc3c(c2)OCO3)NC(=O)N(Cc2ccc(Br)cc2)C1=O

MAR-TRE-e86a56b5-78
0.200

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CC1(C)C=Cc2c(ccc3c(=O)c4c(oc23)COc2cc3c(cc2-4)OCO3)O1

BRU-UNI-418e22dc-12
0.200

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COc1cc(C2c3cc4c(cc3C(O)C3COC(=O)C23)OCO4)cc(OC)c1OC

KEI-TRE-fa9ada3e-15
0.200

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C[C@H](N[C@@H]1COC[C@H]1O)C(=O)c1ccc2c(c1)OCO2

JOH-IMS-0f19a540-12
0.198

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O=C(Nc1cccc2ccnc(N3C(=O)C=CC3=O)c12)C1CCOc2ccc(Cl)cc21

JOH-UNI-ea72002d-2
0.197

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CC1=C(C(=O)Nc2cccnc2)C(c2ccc3c(c2)OCO3)C2=C(CCCC2=O)N1

KEI-TRE-d5e2018a-5
0.197

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CN1CCc2ccc(Cl)cc2C1C(=O)Nc1cncc2ccccc12

MAT-POS-fb82b63d-3
0.197

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O=C(c1ccc2c(c1)OCO2)c1nc(O)oc1CCl

MAR-TRE-8a25d817-17
0.196

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O=C1C=CC(=O)N1Cc1ccc2c(c1)OCO2

JOH-UNI-e19b918c-9
0.196

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O=C(CN1CCN(c2ccc3c(c2)OCO3)C1=O)Nc1cccnc1

MAR-TRE-7f7bb9f0-28
0.195

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CCCc1cc2c(cc1S(=O)(=O)N1CCN(c3cccc(Cl)c3Cl)CC1)OCO2

ROD-UFR-0ea09143-1
0.195

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CCCC(C(=O)c1ccc2c(c1)OCO2)N1CCCC1

CHR-UNL-7577488f-1
0.194

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CC(C)SCc1ccc2c(c1)OCO2

JOH-IMS-0f19a540-10
0.193

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C[C@@]1(Cc2ccc3c(c2)OCO3)NC(=O)N(Cc2ccc(C#N)cc2)C1=O

MAR-TRE-e86a56b5-80
0.193

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C[C@H]1C[C@@](c2ccc3c(c2)OCO3)(N(C)C)C[C@@H](C)O1

JOH-IMS-7e73aedd-8
0.191

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C[C@H]1C[C@@](c2ccc3c(c2)OCO3)(N(C)C)C[C@@H](C)O1

JOH-IMS-0f19a540-2
0.191

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C[C@@]1(Cc2ccc3c(c2)OCO3)NC(=O)N(CCN2C(=O)c3ccccc3C2=O)C1=O

MAR-TRE-e86a56b5-4
0.191

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Cc1cccc(NC(=O)NCCC(=O)NCc2cccc3c2OCO3)c1

AAR-UNI-c25c2f1e-22
0.191

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CCCc1cc2c(cc1S(=O)(=O)N1CCN(c3ccccc3OC)CC1)OCO2

ROD-UFR-d5063330-1
0.191

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Cn1cncc1NC(=O)C1CCOc2ccc(Cl)cc21

RAL-THA-3d7a794f-4
0.191

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O=C(c1ccccn1)N1CC(c2ccc3c(c2)OCO3)C=N1

JON-UNI-93996c9d-3
0.191

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O=C(NCc1cccnc1)C1CCN(Cc2ccc3c(c2)OCO3)CC1

MAR-TRE-fd17a9b8-44
0.190

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N#CCCCOc1ccc2c(c1)OCO2

MAR-TRE-6c5ef77a-13
0.189

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O=C1C=CCN1Cc1ccc2c(c1)OCO2

JOH-UNI-e19b918c-8
0.189

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C[C@@]1(Cc2ccc3c(c2)OCO3)NC(=O)N(Cc2ccc(F)cc2)C1=O

MAR-TRE-e86a56b5-95
0.189

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O=C1CC(NC(=O)C2CCOc3ccc(Cl)cc32)CCN1

ALP-POS-8b8a49e1-4
0.189

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CC(NC(=O)c1cncnc1)C(O)c1ccc2c(c1)OCO2

MAR-TRE-a9136c7b-62
0.189

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O=C1Nc2ccccc2OC1CC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1

MAT-POS-b5746674-52
0.189

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C[C@@]1(Cc2ccc3c(c2)OCO3)NC(=O)N(CC(=O)NC2CCCC2)C1=O

MAR-TRE-e86a56b5-72
0.186

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COC1CCN([C@H](C)Cc2ccc3c(c2)OCO3)CC1

JOH-IMS-7e73aedd-1
0.186

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C[C@H](OCC1CCCCC1)c1ccc2c(c1)OCO2

JOH-IMS-0f19a540-8
0.186

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Cc1cccc(C2CC(c3ccc4c(c3)OCO4)=NN2S(C)(=O)=O)c1

JAR-KUA-8c13982c-12
0.186

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NC(=O)CC[C@@H]1N[C@@]2(C(=O)Nc3c(Cl)cccc32)[C@@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]12

FAR-UNI-9a76d7b5-3
0.185

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NC(=O)CCC1NC2(C(=O)Nc3c(Cl)cccc32)[C@@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]12

AAR-POS-fca48359-13
0.185

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CC(C)(C)OC(=O)CN1C(=O)N[C@](C)(Cc2ccc3c(c2)OCO3)C1=O

MAR-TRE-e86a56b5-44
0.184

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CCCc1cc2c(cc1S(=O)(=O)N1CCN(c3ccccc3)CC1)OCO2

ROD-LAS-d5538ff9-8
0.183

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O=C1CC(NC(=O)C2CCOc3ccc(Cl)cc32)CN1

MIC-UNK-42806bd5-3
0.183

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CCCc1cc2c(cc1S(=O)(=O)N1CCN(c3ncccn3)CC1)OCO2

ROD-UFR-7c6582a7-1
0.183

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O=C1CC(NC(=O)C2CCOc3ccc(Cl)cc32)CN1

ALP-POS-8b8a49e1-1
0.183

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COc1ccc(N2C(=O)C(Oc3ccc(Cl)cc3Cl)C2c2ccc3c(c2)OCO3)cc1

JAR-KUA-8c13982c-15
0.183

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O=C(NCc1ccc2c(c1)OCO2)c1nc(S(=O)(=O)Cc2ccccc2)ncc1Cl

LON-WEI-4d77710c-10
0.183

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O=C(NCc1ccc2c(c1)OCO2)c1nc(S(=O)(=O)Cc2ccccc2)ncc1Cl

LON-WEI-5e7d1b3e-10
0.183

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O=C(c1ccc2c(c1)OCO2)c1nc(O)sc1CCl

MAR-TRE-aca67d11-9
0.183

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Cn1c(NC(=O)[C@@H]2CCOc3ccc(Cl)cc32)nnc1C1CC1

JAG-UCB-c61058a9-2
0.183

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O=C(NCCN1CCOCC1)C(=O)NCc1ccc2c(c1)OCO2

MAR-TRE-fd17a9b8-7
0.182

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CO[C@@]1(C(=O)Nc2cncc3c2CN(C)CC3)CCOc2ccc(Cl)cc21

MAR-UCB-fd2e172f-30
0.181

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Cc1[nH]c2ccccc2c1/C=N/N(C)C(=O)c1ccc2c(c1)OCO2

ROD-LAS-d5538ff9-5
0.181

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CN1CCc2nc(NC(=O)c3ccc4c(c3)OCCO4)sc2C1

MAT-POS-b5746674-24
0.181

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CC[C@H](c1ccc2c(c1)OCO2)[C@H](O)N(C)C

JOH-IMS-7e73aedd-2
0.181

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CCCCn1c(=O)[nH]c(O)c(C2=NNC(c3ccc4c(c3)OCO4)C2)c1=O

MAT-POS-b5746674-90
0.180

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Cn1cnnc1NC(=O)C1CCOc2ccc(Cl)cc21

RAL-THA-b74298ba-1
0.180

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CN1C(=O)CN=C1NC(=O)C1CCOc2ccc(Cl)cc21

NAU-LAT-8502cac5-10
0.180

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C=CC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1

SAD-SAT-2ceae68f-8
0.180

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C[C@H](CSC1CCCC1)c1ccc2c(c1)OCO2

JOH-IMS-0f19a540-11
0.180

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O=C(CCl)N1CCN(Cc2ccc3c(c2)OCO3)CC1

MAK-UNK-7c9d1431-14
0.180

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C[C@H](CC1CCC(O)CC1)c1ccc2c(c1)OCO2

JOH-IMS-0f19a540-14
0.180

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O=C(CCCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S)Nc1cccnc1

KEI-TRE-d5e2018a-21
0.180

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COc1cc2c(cc1-c1nccn1CCc1cccc(F)c1)OCO2

MAT-POS-ea426761-70
0.179

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O=C(/C=C/C=C/c1ccc2c(c1)OCO2)N1CCCCC1

LON-WEI-8f408cad-11
0.179

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O=C(/C=C/C=C/c1ccc2c(c1)OCO2)N1CCCCC1

LON-WEI-b8d98729-3
0.179

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CC1(C)CCCc2cncc(NC(=O)C3CCOc4ccc(Cl)cc43)c21

MIC-UNK-b904ca85-1
0.179

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Cn1c(C(=O)CCl)nc(CC2CCOc3ccc(Cl)cc32)c1NC(=O)c1n[nH]c(=O)c2ccccc12

DAR-DIA-bd041b9b-8
0.179

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O=C(Nc1c[nH]c(=O)c2ccccc12)[C@@H]1CCOc2ccc(Cl)cc21

EDJ-MED-ba7e64f2-2
0.178

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O=C(Nc1c[nH]c(=O)c2ccccc12)C1CCOc2ccc(Cl)cc21

JOH-UNI-f51e3bbc-1
0.178

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O=C(Nc1cncc2occc12)[C@@H]1CCOc2ccc(Cl)cc21

PET-UNK-b38839dc-3
0.178

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COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(C(=O)CCl)CC2

MAR-TRE-6a44bbf2-99
0.178

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CN1CCN(c2ccncc2NC(=O)C2CCOc3ccc(Cl)cc32)CC1

NAU-LAT-b7d8c353-6
0.177

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O=C(CCl)NCc1ccc2c(c1)OCO2

AAR-POS-d2a4d1df-31
0.177

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CC(=O)Oc1cccc(N2CCCC2=O)c1

MAK-UNK-c8c8f7e2-1
0.177

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Cn1ccc(NC(=O)C2CCOc3ccc(Cl)cc32)cc1=O

NAU-LAT-b7d8c353-7
0.177

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Discussion:

Contributor: zhangxin - Fri, 19 Mar 2021 08:25:13 +0000