Molecule Details

THO-SYG-98fc3427-9 View Submission
Cc1ccc(N(C(=O)CCl)C2C=CS(=O)(=O)C2)cc1CCc1ccsc1
Molecular Properties
SMILES:
Cc1ccc(N(C(=O)CCl)C2C=CS(=O)(=O)C2)cc1CCc1ccsc1
MW: 409.06
Fraction sp3: 0.32
HBA: 4
HBD: 0
Rotatable Bonds: 6
TPSA: 54.45
cLogP: 3.72
Covalent Warhead: ✔️
Covalent Fragment: ✔️

Activated double bonds (3)

Filter88_ene_sulfone

Cc1nnc(CN2CCC=C(F)C2)s1

AAR-POS-d2a4d1df-8

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

AAR-POS-0daf6b7e-7

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OC1CCN(Cc2ccsc2)CC1

AAR-POS-d2a4d1df-7

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CCNc1ccc(C#N)cn1

AAR-POS-d2a4d1df-5

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

THO-SYG-98fc3427-11
0.734

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

THO-SYG-98fc3427-8
0.718

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

THO-SYG-98fc3427-10
0.607

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

MAK-UNK-752736de-1
0.547

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CCNc1ncc(C#N)cc1CCc1cc(N(C(=O)CCl)C2C=CS(=O)(=O)C2)ccc1C

THO-SYG-98fc3427-5
0.542

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

MAK-UNK-7c9d1431-15
0.500

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

THO-SYG-98fc3427-4
0.475

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

AAR-POS-0daf6b7e-7
0.468

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

THO-SYG-98fc3427-1
0.457

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

THO-SYG-98fc3427-2
0.456

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

AAR-POS-0daf6b7e-8
0.443

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

AAR-POS-0daf6b7e-1
0.436

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CCNc1ncc(C#N)cc1CCc1cc(N(C(=O)CCl)C2C=CS(=O)(=O)C2)ccc1CO

THO-SYG-98fc3427-6
0.425

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CCNc1ncc(C#N)cc1Cc1cc(N(C(=O)CCl)C2C=CS(=O)(=O)C2)ccc1CO

THO-SYG-98fc3427-7
0.402

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

SAL-INS-1c7a5a55-7
0.398

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

MAK-UNK-942dcb71-2
0.368

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

SAL-INS-1c7a5a55-9
0.367

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

SAL-INS-1c7a5a55-8
0.361

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

SAL-INS-1c7a5a55-10
0.347

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Cc1ccc(N(C(=O)CCl)C2CS(=O)(=O)C=N2)cc1C

MAK-UNK-942dcb71-1
0.326

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

MAK-UNK-c74072e5-5
0.324

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

SEL-UNI-49ab05bd-2
0.312

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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
0.311

View
Cc1c(N)cncc1NC(=O)CC(c1ccsc1)C1C=C(N(C(=O)CCl)C2C=CS(=O)(=O)C2)C=CN1C(=O)CCl

SEL-UNI-49ab05bd-3
0.310

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

MAK-UNK-c74072e5-3
0.310

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

HAN-NEW-5f56c3bc-5
0.306

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N#Cc1ccc([S+]([O-])c2c(N(C(=O)CCl)C3C=CS(=O)(=O)C3)nn(C3CC(O)C3)c2N)cn1

FAB-NA_-a0010840-1
0.299

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

JAN-GHE-4287bd1a-7
0.299

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

JAN-GHE-4287bd1a-8
0.293

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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
0.290

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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
0.287

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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
0.282

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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
0.273

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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
0.272

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Cc1ccc(CC(=O)NCCCc2ccsc2)cc1

MAK-UNK-acefcb18-8
0.272

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N#Cc1ccc(Oc2cc3c(nc2N(C(=O)CCl)C2C=CS(=O)(=O)C2)CNCN3c2ncc(O)o2)cn1

FAB-NA_-a0010840-2
0.248

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C=CC(=O)N(Cc1ccccc1)C1C=CS(=O)(=O)C1

SAD-SAT-f0a2747f-3
0.247

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CN(C)c1ccc(N(Cc2ccsc2)C(=O)Cc2cccnc2)cc1

PET-UNK-55f647aa-3
0.243

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O=C(CCl)N1CCC(Cc2ccsc2)CC1

MAK-UNK-212f693e-32
0.242

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CC(=O)C1CCC(Cc2ccsc2)CC1

MAK-UNK-212f693e-17
0.241

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NCc1cn(CC(=O)N(Cc2ccsc2)c2ccc(-n3cnnc3)cc2)nn1

ALP-POS-c0c213c9-11
0.241

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Cc1nc(CN2CCN(C(=O)CCl)CC2)c(CCCc2ccsc2)c(=O)[nH]1

MAK-UNK-e4a48a85-25
0.239

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CCN(Cc1ccc2c(c1)OCCO2)C(=O)CCl

MAR-TRE-6a44bbf2-50
0.237

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O=C(CCl)N1CCN(Cc2ccsc2)CC1

LON-WEI-8f408cad-7
0.236

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O=C(CCl)N1CCN(Cc2ccsc2)CC1

AAR-POS-0daf6b7e-13
0.236

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O=C(CCl)N1CCN(Cc2ccsc2)CC1

MAK-UNK-212f693e-8
0.236

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O=C(CCl)N1CC2CC1CN2Cc1ccsc1

MAK-UNK-3f402c2b-22
0.232

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Cc1ccncc1CC(=O)N(Cc1ccsc1)c1ccc(NC(=O)c2ccccc2)cc1

RUT-UNI-630c5802-4
0.231

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CC(=O)N1CCC(Cc2ccsc2)CC1

MAK-UNK-212f693e-16
0.230

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Cc1nnn(CC(=O)N(Cc2ccsc2)c2ccc(N(C)C)cc2)c1C

PET-UNK-b75fdf9f-3
0.229

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CC1CCC(OCc2ccsc2)C(CN2CCN(C(=O)CCl)CC2)C1

MAK-UNK-e4a48a85-24
0.227

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CCC(=O)N1CCN(Cc2ccsc2)CC1

MAK-UNK-212f693e-7
0.225

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Cn1cc(NC(=O)NCCc2ccsc2)c2ccccc2c1=O

LON-WEI-4d77710c-31
0.224

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Cn1cc(NC(=O)NCCc2ccsc2)c2ccccc2c1=O

LON-WEI-5e7d1b3e-31
0.224

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Cn1cc(NC(=O)NCCc2ccsc2)c2ccccc2c1=O

MAT-POS-2492181e-5
0.224

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CC(C)(C(N)=O)c1ccc(N(Cc2ccsc2)C(=O)Cn2nnc3ccccc32)cc1

ALP-POS-c0c213c9-6
0.224

View
O=C(CCl)N1CCN(S(=O)(=O)c2ccc(CN3CCN(S(=O)(=O)c4cccc5cc(CN6CCN(S(=O)(=O)C7CCC(Cl)S7)CC6)c(CCc6ccsc6)cc45)CC3)s2)CC1

MAK-UNK-e05327b2-6
0.224

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CN(C)c1ccc(N(Cc2ccsc2)C(=O)Cn2cnc3ccccc32)cc1

PET-UNK-7374c256-1
0.223

View
CN(C)c1ccc(N(Cc2ccsc2)C(=O)Cn2cnc3ccccc32)cc1

ALP-POS-8ed8d9ec-7
0.223

View
CC(=O)C1CCN(Cc2ccsc2)CC1

MAK-UNK-212f693e-15
0.222

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

MAK-UNK-752736de-6
0.222

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Cc1ccncc1NC(=O)Cc1ccsc1

MIH-UNI-6b9ca91a-1
0.221

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O=C(CCl)N1CCN(S(=O)(=O)c2ccc(CN3CCN(S(=O)(=O)c4cccc5cc(CN6CCN(S(=O)(=O)c7ccc(Cl)s7)CC6)c(CCc6ccsc6)cc45)CC3)s2)CC1

MAK-UNK-e05327b2-7
0.221

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Nc1nc(CN2CCN(C(=O)CCl)CC2)ncc1Cc1ccsc1

MAK-UNK-e4a48a85-22
0.220

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Cc1ccc(N(Cc2ccsc2)C(=O)Nn2nnc3ccccc32)cc1

ALP-POS-bad7201a-9
0.219

View
Cc1ccc(N(C(=O)C(=O)[C@H](Cc2cccnc2)NC(=O)[C@H](CC2CC2)NC(=O)c2cc3ccccc3[nH]2)[C@H]2C=CS(=O)(=O)C2)cc1

DAV-SYG-f22c749d-8
0.219

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O=C(CCl)N1CCN(Cc2ncc(Cc3ccsc3)s2)CC1

MAK-UNK-e4a48a85-20
0.219

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CC(=O)N1CCN(Cc2ccsc2)CC1

MAK-UNK-6435e6c2-3
0.218

View
O=C(CSc1ccccn1)N(c1ccsc1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-6
0.218

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CCC(=O)N1CCC(Cc2ccsc2)CC1

MAK-UNK-212f693e-35
0.217

View
O=C(CCl)N1CCN(S(=O)(=O)c2ccc(CN3CCN(S(=O)(=O)c4cccc5cc(CN6CCN(c7ccc(Cl)s7)CC6)c(CCc6ccsc6)cc45)CC3)s2)CC1

MAK-UNK-e05327b2-5
0.217

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O=C(CCl)N(c1cccnc1)C1CCS(=O)(=O)C1

DAN-PUR-3907f623-3
0.216

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CCC(=O)Nc1ccc(N(Cc2ccsc2)C(=O)Cn2ccnc2)cc1

RAL-THA-d07c7800-6
0.216

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O=C(Cl)N1CCN(Cc2ccsc2)CC1

MAK-UNK-212f693e-6
0.216

View
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
0.216

View
Nc1cncc(NC(=O)c2ccc(N3CCC(CN(C(=O)CCl)C4C=CS(=O)(=O)C4)OCN3C(=O)CCl)cn2)c1

SEL-UNI-49ab05bd-1
0.216

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CC(C)NCCN(Cc1ccsc1)C(=O)Cn1nnc2ccccc21

RUT-UNI-630c5802-22
0.216

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CCC(=O)Nc1ccc(N(Cc2ccsc2)C(=O)Cn2ccnn2)cc1

RAL-THA-d07c7800-3
0.214

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NCc1cn(CC(=O)N(Cc2ccsc2)c2ccc(-c3ccccc3)cc2)nn1

ALP-POS-c0c213c9-5
0.214

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CN(C)c1ccc(N(Cc2ccsc2)C(=O)Cc2cncc3ccccc23)cn1

PET-UNK-55f647aa-2
0.214

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CN(CCO)c1ccc(N(Cc2ccsc2)C(=O)Cn2nnc3ccccc32)cc1

RUT-UNI-630c5802-26
0.214

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CCC(=O)Nc1ccc(N(Cc2ccsc2)C(=O)Cn2cnc(-c3ccccc3)c2)cc1

RAL-THA-d07c7800-5
0.213

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CN(Cc1ccc2c(c1)OCCO2)C(=O)CCl

MAR-TRE-6a44bbf2-94
0.213

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CC(C)(C)CCN(Cc1ccsc1)C(=O)Cn1nnc2ccccc21

RUT-UNI-630c5802-17
0.212

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CN(C)c1ccc(N(Cc2ccsc2)C(=O)Cc2cncc3ccccc23)cc1

PET-UNK-1901c25b-1
0.211

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Nc1ccc(C2(c3ccc(N(Cc4ccsc4)C(=O)Cn4nnc5ccccc54)cc3)CCCCC2)cc1

RUT-UNI-630c5802-25
0.209

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CCC(C)(C)CCN(Cc1ccsc1)C(=O)Cn1nnc2ccccc21

RUT-UNI-630c5802-20
0.209

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Cc1ccc(N(C(=O)C(=O)[C@H](C[C@@H]2CCNC2=O)NC(=O)[C@H](CC2CC2)NC(=O)c2cc3ccccc3[nH]2)[C@H]2C=CS(=O)(=O)C2)cc1

DAV-SYG-f22c749d-7
0.208

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Cc1ccc(COC(=O)CCOC2CCN(Cc3ccsc3)CC2)cc1

MAK-UNK-acefcb18-31
0.207

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COc1ccc(N(Cc2ccsc2)C(=O)Cn2nnc3ccccc32)cc1

ALP-POS-bad7201a-5
0.207

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CN(C)c1ccc(C(Cc2ccsc2)C(=O)Nn2cnc3ccccc32)cc1

ALP-POS-a3de0cb1-7
0.207

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N#CC(=O)N1CCN(Cc2ccsc2)CC1

MAK-UNK-10dfa458-20
0.207

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C=CC(=O)N1CC(Cc2ccsc2)C1

AHN-SAT-02ef6d10-9
0.207

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CS(=O)(=O)CCN(C(=O)CCl)c1ccc(CO)cc1

THO-SYG-98fc3427-3
0.207

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

MAK-UNK-752736de-4
0.206

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O=S1(=O)CC(OC2CCN(Cc3ccsc3)CC2)C1

MAK-UNK-a7992eb3-15
0.206

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O=C(CCl)N1CCN(Cc2cnc(Cc3ccsc3)s2)CC1

MAK-UNK-e4a48a85-21
0.206

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O=C(Cn1nnc2ccccc21)N(Cc1ccsc1)c1ccc(Cl)cc1

PET-UNK-b75fdf9f-1
0.205

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O=C(Cc1cncc2ccccc12)N(Cc1ccsc1)c1cccc(Cl)c1

NAU-LAT-a5c7d7cb-4
0.205

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CN(C)c1ccc(N(Cc2ccsc2)C(=O)Cn2nnc3ccccc32)cn1

RAL-THA-4a5dabff-2
0.205

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Discussion:

Contributor: Thomas Baikstis, Sygnature Discovery - Fri, 22 May 2020 09:42:15 +0000