Molecule Details

JAN-GHE-4287bd1a-7 View Submission
Cc1nccn1CC(=O)N(c1ccccc1)C1C=CS(=O)(=O)C1
3-aminopyridine-like Check Availability on Manifold
Molecular Properties
SMILES:
Cc1nccn1CC(=O)N(c1ccccc1)C1C=CS(=O)(=O)C1
MW: 331.397
Fraction sp3: 0.25
HBA: 5
HBD: 0
Rotatable Bonds: 4
TPSA: 72.27
cLogP: 1.53542
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Enamine REAL: Z1607440029
Enamine Extended REAL: s_7____7838062____6645

Activated double bonds (3)

Filter88_ene_sulfone

CS(=O)(=O)NCCc1ccccc1

AAR-POS-d2a4d1df-1

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

AAR-POS-0daf6b7e-1
0.569

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

JAN-GHE-4287bd1a-8
0.532

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

AAR-POS-0daf6b7e-7
0.411

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

MAK-UNK-7c9d1431-15
0.408

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

THO-SYG-98fc3427-2
0.400

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

AAR-POS-0daf6b7e-8
0.387

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

MAK-UNK-752736de-1
0.377

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

THO-SYG-98fc3427-1
0.367

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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
0.358

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

HAN-NEW-5f56c3bc-5
0.351

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

SAL-INS-1c7a5a55-7
0.348

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

SAD-SAT-f0a2747f-3
0.342

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

SAL-INS-1c7a5a55-8
0.326

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

THO-SYG-98fc3427-8
0.319

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

SEL-UNI-49ab05bd-2
0.318

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

MAK-UNK-c74072e5-5
0.317

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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
0.310

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

SAL-INS-1c7a5a55-9
0.305

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

THO-SYG-98fc3427-10
0.302

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

MAK-UNK-c74072e5-3
0.302

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

THO-SYG-98fc3427-9
0.299

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

THO-SYG-98fc3427-4
0.295

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

THO-SYG-98fc3427-5
0.290

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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
0.287

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

THO-SYG-98fc3427-7
0.284

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

THO-SYG-98fc3427-11
0.283

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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
0.282

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

THO-SYG-98fc3427-6
0.282

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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
0.280

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CC(=O)N1CCC(N(C(=O)Cc2cnccc2C)c2ccccc2)CC1

NAU-LAT-3f5f3993-3
0.280

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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
0.277

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

SAL-INS-1c7a5a55-10
0.273

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

MAK-UNK-752736de-8
0.271

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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
0.262

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

MAK-UNK-752736de-10
0.257

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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
0.257

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O=C(CSc1ccccn1)N(c1ccoc1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-4
0.255

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

MAK-UNK-942dcb71-2
0.253

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CCN(C(=O)CCl)c1ccccc1

SAD-SAT-d8079f6f-7
0.250

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Cc1nccn1CC(C)CNC(=O)c1cncnc1

MAR-TRE-be9ff7d2-43
0.250

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CC(=O)N1CCC(N(C(=O)Nc2cnccc2C)c2ccccc2)CC1

NAU-LAT-3f5f3993-1
0.250

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O=C(CSc1ccccn1)N(c1ccncc1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-45
0.247

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

MAK-UNK-752736de-12
0.247

View
O=C(CSc1ccccn1)N(c1ncno1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-35
0.245

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
0.244

View
CS1(=O)=CCC=C1CN(C(N)=O)c1ccccc1

JAL-FNM-0d3e14c0-1
0.241

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

NJA-MAN-00c90aa2-6
0.240

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CN(C(=O)CCl)c1ccccc1

SAD-SAT-d8079f6f-8
0.239

View
O=C(CSc1ccccn1)N(c1nccc(=O)[nH]1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-54
0.235

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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
0.235

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CNN(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-42
0.234

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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
0.233

View
CNC(=O)NN(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-31
0.232

View
O=C(CSc1ccccn1)N(c1cncnc1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-66
0.232

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

MAK-UNK-752736de-5
0.232

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NN(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-41
0.231

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O=C(Cc1ccccc1)N(C(=O)NC1CC1)c1cccnc1

MIC-SGC-657978c3-7
0.231

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O=C(CSc1ccccn1)N(c1ccn[nH]1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-14
0.230

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O=C(CSc1ccccn1)N(c1cccnc1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-43
0.230

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O=C(CSc1ccccn1)N(c1ccnnc1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-70
0.230

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CC(C)N(C(=O)CCl)c1ccccc1

SAD-SAT-d8079f6f-10
0.230

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O=C(CSc1ccccn1)N(c1ccccn1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-44
0.229

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CNS(=O)(=O)c1cncc(NC(=O)N(c2ccccc2)C2CCCCC2)c1

BEN-BAS-2a7c309d-1
0.228

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O=C(CSc1ccccn1)N(c1cnccn1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-69
0.228

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

DAN-PUR-3907f623-3
0.227

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

MAK-UNK-942dcb71-1
0.227

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CC(=O)NN(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-8
0.227

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NC(=O)NN(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-10
0.227

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COCN(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-45
0.227

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O=C(CSc1ccccn1)N(C1CCS(=O)(=O)C1)n1cccc1

NJA-MAN-00c90aa2-3
0.227

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O=C(CSc1ccccn1)N(c1cn[nH]c(=O)c1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-53
0.226

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Cc1ccn(CC(=O)NCc2nccn2CCc2ccccc2)c(=O)c1

BAR-COM-0f94fc3d-4
0.225

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O=C(CSc1ccccn1)N(c1nnco1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-33
0.225

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CN(Cc1ccccn1)C(=O)N1CCCCNS(=O)(=O)CC1

RIC-ARG-a8e88843-1
0.224

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O=C(Cc1ccccc1)N(C(=O)NCC1CC1)c1cccnc1

MIC-SGC-657978c3-5
0.223

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CN(C(=O)C1CC2CC1CN2C(=O)CCl)c1ccccc1

MAK-UNK-3e0761f8-8
0.222

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CCC(=O)NN(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-27
0.222

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O=C(Cn1ccnc1[N+](=O)[O-])NCc1ccccc1

LON-WEI-1908424e-1
0.222

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O=C(CSc1ccccn1)N(c1ccc[nH]c1=O)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-48
0.221

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O=C(CSc1ccccn1)N(c1ccn[nH]c1=O)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-52
0.221

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CS(=O)(=O)N(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-36
0.221

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O=C(CSc1ccccn1)N(c1ncccn1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-68
0.221

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O=C(CSc1ccccn1)N(C1CCS(=O)(=O)C1)C1(O)CC1

NJA-MAN-b8640440-6
0.221

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CN(C(=O)C1CCN(C(=O)CCl)CC1)c1ccccc1

LON-WEI-120e5cf5-5
0.221

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CC(=O)N1CCC(Cc2ccccc2)CC1

DRA-CSI-47e38074-2
0.221

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O=C(CSc1ccccn1)N(c1cocn1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-17
0.220

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O=C(c1cnccn1)N1CCC(Cc2ccccc2)CC1

DRA-CSI-47e38074-11
0.220

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O=C(NCC1CC1)N(C(=O)c1ccccc1)c1cccnc1

MIC-SGC-657978c3-6
0.220

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

MAK-UNK-752736de-6
0.220

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CC(C)(O)N(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-12
0.219

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NS(=O)(=O)N(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-37
0.219

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O=C1NCCN(C(=O)c2cnn[nH]2)C1Cc1ccccc1

MAT-POS-ea426761-46
0.219

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

FAB-NA_-a0010840-2
0.219

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O=C(CSc1ccccn1)N(c1cccnn1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-71
0.218

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O=C(CSc1ccccn1)N(c1cc[nH]n1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-12
0.218

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O=C(CSc1ccccn1)N(c1ccon1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-20
0.218

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Cc1cc(CN(C)C(=O)N2CCC(NC(=O)c3ccccc3)CC2)no1

SIM-SYN-7db9eb24-2
0.218

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

MAK-UNK-752736de-2
0.217

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O=C(CSc1ccccn1)N(c1cc[nH]c(=O)c1)C1CCS(=O)(=O)C1

NJA-MAN-00c90aa2-49
0.217

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O=C(CSc1ccccn1)N(C1CCS(=O)(=O)C1)C1(O)CCC1

NJA-MAN-b8640440-16
0.216

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Discussion:

Contributor: Jan, Ghent University - Sun, 03 May 2020 18:54:52 +0000