Molecule Details

SAD-SAT-f0a2747f-3 View Submission
C=CC(=O)N(Cc1ccccc1)C1C=CS(=O)(=O)C1
Molecular Properties
SMILES:
C=CC(=O)N(Cc1ccccc1)C1C=CS(=O)(=O)C1
MW: 277.08
Fraction sp3: 0.21
HBA: 3
HBD: 0
Rotatable Bonds: 4
TPSA: 54.45
cLogP: 1.51
Covalent Warhead: ✔️
Covalent Fragment: ✔️
Source
Enamine BB: EN300-6669974
Enamine SCR: Z2737383228
Enamine REAL: Z2737383228
Mcule: MCULE-9572077470
MolPort: MolPort-039-313-112

Activated double bonds (3)

Filter88_ene_sulfone

O=C(CCl)N(c1ccccc1)C1C=CS(=O)(=O)C1

AAR-POS-0daf6b7e-1

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O=C(CCl)N(c1ccccc1)C1C=CS(=O)(=O)C1

AAR-POS-0daf6b7e-1
0.394

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O=C(CCl)N(c1ccc(F)cc1Cc1ccccc1)C1C=CS(=O)(=O)C1

SAL-INS-1c7a5a55-8
0.366

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Cc1ccc(N(C(=O)CCl)C2C=CS(=O)(=O)C2)c(Cc2ccccc2)c1

SAL-INS-1c7a5a55-7
0.358

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O=S1(=O)C=CC(NCc2ccccc2)C1

MAK-UNK-752736de-12
0.344

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Cc1nccn1CC(=O)N(c1ccccc1)C1C=CS(=O)(=O)C1

JAN-GHE-4287bd1a-7
0.342

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O=C(CCn1ccnc1)N(c1ccccc1)C1C=CS(=O)(=O)C1

JAN-GHE-4287bd1a-8
0.333

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O=C(CCl)N(c1ccc(CO)cc1)C1C=CS(=O)(=O)C1

THO-SYG-98fc3427-2
0.319

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Cc1cccc(N(C(=O)CCl)C2C=CS(=O)(=O)C2)c1

MAK-UNK-7c9d1431-15
0.311

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Cc1ccc(N(C(=O)CCl)C2C=CS(=O)(=O)C2)cc1

AAR-POS-0daf6b7e-7
0.310

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O=C(CCl)N(c1ccc(CCO)cc1)C1C=CS(=O)(=O)C1

THO-SYG-98fc3427-1
0.307

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O=C(CCl)N(c1ccc(F)cc1)C1C=CS(=O)(=O)C1

AAR-POS-0daf6b7e-8
0.306

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C=CC(=O)N1CCCN(Cc2ccccc2)CC1

ANT-OPE-c0c3e7cc-1
0.301

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C=CC(=O)NCC(=O)N(Cc1ccccc1)C[C@H](O)c1ccccc1

MED-COV-4280ac29-26
0.300

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C=CC(=O)N1CCN(Cc2ccccc2)CC1

SAD-SAT-1f400d17-1
0.299

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Cc1ccc(N(C(=O)CCl)C2C=CS(=O)(=O)C2)cc1C

MAK-UNK-752736de-1
0.297

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O=S1(=O)C=CC(Nc2ccccc2)C1

MAK-UNK-752736de-10
0.297

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O=S1(=O)C=CC(c2ccccc2)C1

MAK-UNK-752736de-8
0.295

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C=CC(=O)NCC(=O)N(Cc1ccccc1)C[C@@]1(O)CN2CCC1CC2

JUA-UNI-a9dfaed1-4
0.284

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C=CC(=O)NCC(=O)N(Cc1ccccc1)C[C@H](O)c1cccs1

JUA-UNI-bc099708-1
0.282

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C=CC(=O)NCCC(=O)N(Cc1ccccc1)Cc1nc2ccccc2c(=O)[nH]1

JUA-UNI-a9dfaed1-5
0.272

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CNC(=O)OC1CCN(Cc2ccccc2)CC1

GIA-UNK-595fac82-5
0.270

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Cc1ccc(N(C(=O)CCl)C2C=CS(=O)(=O)C2)cc1Cc1ccsc1

THO-SYG-98fc3427-8
0.267

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O=C(CCl)N1CCC(C(=O)N(CC(=O)N(c2ccccc2)[C@H]2C=CS(=O)(=O)C2)c2ccc3ccccc3c2)CC1

SAD-SAT-9a6c5cf3-8
0.264

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O=C(CCl)N(c1ccc(CO)c(Cc2ccsc2)c1)C1C=CS(=O)(=O)C1

THO-SYG-98fc3427-10
0.264

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C=CC(=O)N1CCN(C(C)CCc2ccccc2)CC1

MAK-UNK-10dfa458-9
0.263

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CC(=O)N(C(=O)N(c1ccc(C)cc1)C1C=CS(=O)(=O)C1)C1=CNCC=C1C

SEL-UNI-8426c22c-1
0.261

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O=S1(=O)C=NC(NCc2ccccc2)C1

MAK-UNK-942dcb71-18
0.261

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O=C(CCl)N1C=CC(N(C(=O)CCl)C2C=CS(=O)(=O)C2)=CC1

SEL-UNI-49ab05bd-2
0.259

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O=C(CC1C=CS(=O)(=O)C1)NCc1cccc(F)c1

MAK-UNK-752736de-2
0.259

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O=S1(=O)CC(NCc2ccccc2)C=N1

MAK-UNK-942dcb71-17
0.257

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CC(=O)N1CCC(Cc2ccccc2)CC1

DRA-CSI-47e38074-2
0.254

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C=CC(=O)N[C@H](Cc1ccccc1)C(=O)NCCN(C)C

JUA-UNI-a9dfaed1-6
0.253

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Cc1ccc(N(C(=O)C(=O)[C@H](C[C@@H]2CCNC2=O)NC(=O)[C@H](CC(C)C)NS(=O)(=O)NCc2ccccc2)C2C=CS(=O)(=O)C2)cc1

YUN-WES-58b0dbae-4
0.252

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C=CC(=O)NC1CC(OCc2ccccc2)C1(C)C

DAV-IMP-59dd6621-7
0.250

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Cc1ccc(N(C(=O)CCl)C2C=CS(=O)(=O)C2)cc1CCc1ccsc1

THO-SYG-98fc3427-9
0.247

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O=C(CCl)N(c1ccc(F)cc1Cc1c[nH]cn1)C1C=CS(=O)(=O)C1

SAL-INS-1c7a5a55-10
0.247

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O=C(O)c1ccc(N(Cc2ccccc2)C(=O)CCl)cc1

MAR-LAB-efb042c5-6
0.247

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O=C(CCl)N(c1ccc(CO)c(CCc2ccsc2)c1)C1C=CS(=O)(=O)C1

THO-SYG-98fc3427-11
0.245

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O=C(CC1C=CS(=O)(=O)C1)NCc1ccccc1Cl

MAK-UNK-752736de-4
0.244

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O=C(S)C1CCN(Cc2ccccc2)CC1

GIA-UNK-5ec6c2b8-3
0.243

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C=CC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1

MAK-UNK-6ca90168-12
0.239

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Cc1ccc(N(C(=O)CCl)C2C=CS(=O)(=O)C2)c(Cc2c[nH]cn2)c1

SAL-INS-1c7a5a55-9
0.239

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C=CC(=O)N(c1cc(C(C)(C)C)on1)C(C(=O)NCc1ccccc1)c1cccnc1

NIM-NMI-8bb27a2b-10
0.238

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O=S1(=O)C=NC(Nc2ccccc2)C1

MAK-UNK-942dcb71-16
0.235

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CS(=O)(=O)Nc1cccc(C(=O)CC(=O)N(c2ccc(F)cc2)C2C=CS(=O)(=O)C2)c1

JAR-IMP-ed466bb3-18
0.235

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CC(=O)N(CCCC(=O)N(c1ccc(C)cc1)C1C=CS(=O)(=O)C1)c1cnccc1C

HAN-NEW-5f56c3bc-5
0.235

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CCC(=O)NCC(=O)N(Cc1ccccc1)C[C@@]1(O)CN2CCC1CC2

JUA-UNI-b93289a4-4
0.233

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O=C(CCl)N(c1ccc(-c2ccc3oc4ccc5ccccc5c4c3c2)cc1)C1C=CS(=O)(=O)C1

MAK-UNK-c74072e5-5
0.233

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N=C(N)N1CCC(Cc2ccccc2)CC1

DRA-CSI-47e38074-5
0.232

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CC(=O)N1CCC(C(=O)N2CCC(Cc3ccccc3)CC2)CC1

AAR-POS-fca48359-5
0.231

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O=C(O)CN(Cc1ccccc1)c1c[nH]nc1CCl

MAR-TRE-423310b6-70
0.231

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O=C(OCc1ccccc1)N1CCC(Cc2ccccc2)CC1

DRA-CSI-47e38074-4
0.231

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O=S1(=O)CC(c2ccccc2)C=N1

MAK-UNK-942dcb71-13
0.231

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O=C(CCl)N(c1ccc(-c2cccc3c2oc2ccc4ccccc4c23)cc1)C1C=CS(=O)(=O)C1

MAK-UNK-c74072e5-3
0.231

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O=C(CC1C=CS(=O)(=O)C1)NC1CCOc2ccccc21

MAK-UNK-752736de-5
0.230

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COC(=O)N1CCC(Cc2ccccc2)CC1

DRA-CSI-47e38074-3
0.230

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CC(C)(C)C(=O)N1CCC(Cc2ccccc2)CC1

DRA-CSI-47e38074-12
0.230

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CC(=O)N1CCN(C(C(=O)N(c2ccc(F)cc2)C2C=CS(=O)(=O)C2)c2cccs2)CC1

MAK-UNK-902cc841-5
0.229

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CC(C)C[C@@H]1CN(C(=O)CCl)CCN1Cc1ccccc1

SAD-SAT-c989feaa-4
0.229

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O=C(CCl)N1CCN(Cc2ccccc2)CC1

MAK-UNK-7c9d1431-24
0.229

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O=C(CCl)N1CCN(Cc2ccccc2)CC1

DRR-IMP-38dce17f-3
0.229

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O=C(O)CN(Cc1ccccc1)c1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-39
0.228

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C=CC(=O)N(C(=O)Cc1cccc(Cl)c1)c1cnccc1C

DAR-DIA-076fb6ea-2
0.227

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CC1C(OC2CS(=O)(=O)C2)CCCN1Cc1ccccc1

MAK-UNK-1bb0b7ee-11
0.226

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O=C(Nc1ccccc1)N(Cc1ccccc1)c1cccnc1

WIL-UNI-5578df48-8
0.225

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C=CC(=O)N(C)[C@@H](C)c1ccccc1N1CCCS1(=O)=O

DAV-IMP-59dd6621-18
0.224

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N#Cc1ccc(Cc2c(N(C(=O)CCl)C3C=CS(=O)(=O)C3)nn(C3=CCCCO3)c2Cl)cn1

FAB-NA_-a0010840-3
0.223

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O=C(c1ccc(C(F)(F)F)cc1)N1CCC(Cc2ccccc2)CC1

DRA-CSI-47e38074-14
0.222

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COc1cc(NC(=O)C(=O)[C@H](C[C@@H]2CCNC2=O)NC(=O)[C@H](CC(C)C)NC(=O)N(Cc2ccccc2)C2CCCCO2)cc(OC)c1

YUN-WES-58b0dbae-9
0.222

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COc1cc(NC(=O)C(=O)[C@H](C[C@@H]2CCNC2=O)NC(=O)[C@H](CC(C)C)NC(=O)N(Cc2ccccc2)C2CCCCO2)cc(OC)c1

YUN-WES-64c64eb2-4
0.222

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C=CC(=O)N(c1ccc(C(F)(F)F)cc1)C(C(=O)NCc1ccccc1)c1cccnc1

NIM-NMI-8bb27a2b-20
0.222

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C=CC(=O)N(C(=O)Cc1cccc(OC2CC(=O)N2)c1)c1cnccc1C

TRY-UNI-69298daf-1
0.222

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C=CC(=O)N(c1ccc(C(F)(F)F)cc1)C(C(=O)NCCc1cccc(F)c1)c1cncc(C)c1

LON-WEI-babf2c61-6
0.221

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O=S1(=O)CC(OCC2CN(Cc3ccccc3)CCO2)C1

MAK-UNK-a7992eb3-22
0.221

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C=CC(=O)N1CCN(Cc2cccc(F)c2)CC1

AHN-SAT-02ef6d10-10
0.221

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CN(Cc1ccccc1)C1CCCN(C(=O)Cn2nc3ccccc3n2)C1

MAT-POS-ea426761-98
0.220

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O=C(Nc1cccnc1)N(Cc1ccccc1)c1ccccc1

WIL-UNI-5578df48-3
0.220

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CCOC(=O)CN(Cc1ccccc1)c1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-31
0.218

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O=S1(=O)CC(Nc2ccccc2)C=N1

MAK-UNK-942dcb71-15
0.217

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O=C(c1cnccn1)N1CCC(Cc2ccccc2)CC1

DRA-CSI-47e38074-11
0.217

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C=CC(=O)N1C2CCC1CC(Cc1cccc(C)c1)C2

MAK-UNK-10dfa458-11
0.217

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O=C(S)C1CCN(C(=O)Cc2ccccc2)CC1

GIA-UNK-5ec6c2b8-5
0.216

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Cc1cccc(NC2C=CS(=O)(=O)C2)c1

MAK-UNK-752736de-6
0.216

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O=S1(=O)C=CC(Nc2cccc(Cl)c2)C1

MAK-UNK-752736de-3
0.216

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O=C(CCl)CNC(=O)CC(=O)NCc1ccccc1

GIA-UNK-3f36037a-5
0.216

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CC(=O)NCCc1ccccc1

ANT-DIA-b7f58f21-4
0.215

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C=CC(=O)N1CCC(Cc2cccc(C)c2)CC1

MAK-UNK-10dfa458-10
0.215

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C=CC(=O)N1CCCc2cc(C(=O)NCc3ccccc3)ccc21

DAV-IMP-59dd6621-27
0.215

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Cc1nc2c(cc1C(=O)OC(C)C)c(=O)[nH]c(=O)n2Cc1ccccc1

MAT-POS-b5746674-131
0.215

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CCNC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(Br)cc1

MAT-POS-b5746674-60
0.214

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CC(=O)N1CCN(C(C(=O)N(c2ccc(F)cc2)C2C=CS(=O)(=O)C2)c2ccsc2)CC1

MAK-UNK-902cc841-6
0.214

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O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(Cc1ccccc1)C(=O)c1ccco1

ALP-POS-02c6a514-2
0.214

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O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(Cc1ccccc1)C(=O)c1ccco1

ALP-POS-b0bc6a46-2
0.214

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COCCNC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(C)cc1

MAT-POS-b5746674-59
0.213

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COc1ccc(N(Cc2ccccc2)C(=O)Cc2c[nH]c3ccccc23)cc1

ALP-POS-a3de0cb1-15
0.213

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C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NCc1ccccc1)c1cccnc1

LON-WEI-adc59df6-40
0.212

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O=S1(=O)C=NC(c2ccccc2)C1

MAK-UNK-942dcb71-14
0.212

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C=CC(=O)N(C(=O)Cc1cccc(Cl)c1)c1cccnc1

PET-UNK-e8c7a26f-2
0.212

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O=C(NC1CC1)N(Cc1cccnc1)C(=O)c1ccccc1

MIC-SGC-657978c3-2
0.212

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CCNc1ncc(C#N)cc1Cc1cc(N(C(=O)CCl)C2C=CS(=O)(=O)C2)ccc1C

THO-SYG-98fc3427-4
0.212

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Discussion:

Contributor: Sadit Joarder, SATEC - Mon, 01 Jun 2020 07:31:46 +0000