Molecule Details

WIL-LEE-23e8b574-7 View Submission
CC(=O)N1CCN(CCCc2ccc(S(N)(=O)=O)cc2)CC1
Molecular Properties
SMILES:
CC(=O)N1CCN(CCCc2ccc(S(N)(=O)=O)cc2)CC1
MW: 325.434
Fraction sp3: 0.53
HBA: 4
HBD: 1
Rotatable Bonds: 5
TPSA: 83.71
cLogP: 0.430700000000002
Covalent Warhead: ✗
Covalent Fragment: ✔️

CC(=O)NCCc1c[nH]c2ccc(F)cc12

AAR-POS-d2a4d1df-2

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OC1CCN(Cc2ccsc2)CC1

AAR-POS-d2a4d1df-7

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N#Cc1ccc(CNC(=O)N2CCOCC2)cc1

AAR-POS-d2a4d1df-21

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Cc1cccc(CN2CCN(C(=O)CCl)CC2)c1

AAR-POS-d2a4d1df-24

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O=C(Nc1ccccc1)Nc1cccnc1

AAR-POS-d2a4d1df-11

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NS(=O)(=O)c1ccc(Br)cc1

AAR-POS-d2a4d1df-15

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CS(=O)(=O)NCCc1ccccc1

AAR-POS-d2a4d1df-1

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CN1CCCc2ccc(S(N)(=O)=O)cc21

AAR-POS-d2a4d1df-4

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CC(=O)N1CCN(Cc2ccc(CCS(N)(=O)=O)cc2)CC1

WIL-LEE-23e8b574-4
0.460

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CC(=O)N1CCN(C/C=C/C(=O)c2ccc(S(N)(=O)=O)cc2)CC1

JAN-GHE-1d98ec1c-10
0.435

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O=C(CCl)N1CCN(CCCc2ccccc2)CC1

MAK-UNK-15efde89-1
0.431

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CC(=O)N1CCN(Cc2ccc3ccc(S(N)(=O)=O)cc3c2)CC1

JAN-GHE-1d98ec1c-1
0.423

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CC(=O)N1CCN(CC2CCc3ccc(S(N)(=O)=O)cc3N2C)CC1

HEI-REL-0c990a45-1
0.395

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CC(=O)N1CCN(CC2CCc3ccc(S(N)(=O)=O)cc3N2)CC1

HEI-REL-0c990a45-2
0.382

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CC(=O)N1CCN(Cc2ccc3c(S(N)(=O)=O)c[nH]c3c2)CC1

JAN-GHE-1d98ec1c-4
0.373

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CC(=O)NCCc1ccc(CN2CCN(C(C)=O)CC2)cc1

WIL-LEE-23e8b574-2
0.373

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CC(=O)NCc1ccc(S(N)(=O)=O)cc1

AAR-POS-0daf6b7e-45
0.373

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CC(=O)N1CCN(Cc2ccc3ccc(S(N)(=O)=O)cc3n2)CC1

JAN-GHE-1d98ec1c-5
0.368

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CC(=O)N1CCN(CC(=O)c2cccc(CS(N)(=O)=O)c2)CC1

JAN-GHE-1d98ec1c-6
0.365

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CC(=O)N1CCCN(Cc2ccc3ccc(S(N)(=O)=O)cc3c2)CC1

MIH-UNI-6b9ca91a-9
0.362

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CC(=O)N1CCN(Cc2cccc(CCS(N)(=O)=O)c2)CC1

JAN-GHE-1d98ec1c-2
0.361

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CC(=O)N1CCN(CS(=O)(=O)Nc2cccc(S(N)(=O)=O)c2)CC1

JAN-GHE-1d98ec1c-9
0.360

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CC(=O)N1CCN(CC(=O)Nc2cccc(S(N)(=O)=O)c2)CC1

JAN-GHE-1d98ec1c-7
0.360

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CC(=O)N1CCN(CC(=O)Nc2cccc(S(N)(=O)=O)c2)CC1

LON-WEI-b8d98729-4
0.360

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CC(=O)N1CCN(Cc2ccc3cc(S(N)(=O)=O)[nH]c3c2)CC1

JAN-GHE-1d98ec1c-3
0.355

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CC(=O)N1CCN(Cc2cc(Cl)c3ccc(S(N)(=O)=O)cc3n2)CC1

HEI-REL-0c990a45-4
0.354

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C=CC(=O)NCCc1ccc(S(N)(=O)=O)cc1

SAD-SAT-1f400d17-7
0.354

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CC(=O)N1CCN(Cc2cn(-c3cccc(S(N)(=O)=O)c3)nn2)CC1

NIM-UNI-02269248-3
0.350

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CC(=O)N1CCN(Cc2[nH]c3cc(S(N)(=O)=O)ccc3c(=O)c2Cl)CC1

CHR-UNK-e061132b-1
0.337

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CC(=O)N1CCN(Cc2[nH]c3cc(S(N)(=O)=O)ccc3c(=O)c2Cl)CC1

CHR-UNK-b46452fc-1
0.337

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NS(=O)(=O)c1ccc2c(c1)N(CCCN1CCN(C(=O)CCl)CC1)CCC2

PAU-UNI-2d648ace-1
0.337

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CC(=O)N1CCN(Cc2cccc(/C=C/S(N)(=O)=O)c2)CC1

JAN-GHE-1d98ec1c-8
0.333

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CC(=O)N1CCN(Cc2ccsc2)CC1

MAK-UNK-6435e6c2-3
0.328

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CC(=O)N1CCN(Cc2cc(Cl)c3c(c2)CC(S(N)(=O)=O)CC3)CC1

HEI-REL-0c990a45-5
0.317

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NS(=O)(=O)c1ccc(Br)c(CCN2CCCN(C(=O)CCl)CC2)c1

PED-UNI-89deb5c9-1
0.313

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NS(=O)(=O)c1ccc(CNC(=O)CCl)cc1

SAD-SAT-65574d3f-2
0.312

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NS(=O)(=O)c1ccc(CNC(=O)CCl)cc1

MAR-TRE-6a44bbf2-73
0.312

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COC(=O)c1ccc(S(N)(=O)=O)cc1CCCCCCCS(O)(O)N1CCN(C(C)=O)CC1

AND-UNI-23ac02e4-1
0.303

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CC(=O)N1CCN(Cc2cccs2)CC1

MAK-UNK-6435e6c2-2
0.303

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CN1c2cc(S(N)(=O)=O)ccc2CCC1CN1CCN(C(=O)CCl)CC1

JOK-SYG-6ec557d2-1
0.302

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CC#Cc1cccc(CN2CCN(C(C)=O)CC2)c1

PAT-UNK-b2d83456-2
0.301

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NS(=O)(=O)c1ccc2cc(CN3CCN(C(=O)CCl)CC3)ccc2c1

SEL-UNI-cd366922-7
0.300

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C=CC(=O)N1CCN(CCS(=O)(=O)c2ccc(Br)cc2)CC1

SAD-SAT-f0a2747f-9
0.297

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CC(=O)N1CCN(Cc2cc(O)cc(Cl)c2)CC1

KIM-UNI-2ee5d8f9-1
0.294

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

WIL-LEE-23e8b574-1
0.294

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Cc1cc(CN2CCN(C(=O)CCl)CC2)cc(NCC(C)c2ccc(S(N)(=O)=O)cc2)c1

MAK-UNK-af83ef51-17
0.293

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CC(=O)N1CCN(Cc2cccc(N3CCCCC3)c2)CC1

PAT-UNK-b2d83456-3
0.293

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CC(=O)N1CCC(CN2CCc3ccc(S(N)(=O)=O)cc3C2=O)CC1

HEI-REL-0c990a45-3
0.293

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CC(=O)N1CCN(Cc2cccc(C#N)c2)CC1

PAT-UNK-b2d83456-1
0.292

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CC(C)N(C)CC1CCN(c2ccc(S(N)(=O)=O)cc2)CC1

WAR-XCH-b72a1bbc-48
0.292

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CCN(C)C1CCN(c2ccc(S(N)(=O)=O)cc2)CC1

WAR-XCH-b6889685-54
0.290

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CC(=O)NCCc1cccc(CN2CCN(C(C)=O)CC2)c1

WIL-LEE-23e8b574-3
0.289

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Cc1cc(CN2CCN(C(=O)CCl)CC2)cc(S(N)(=O)=O)c1

SAD-SAT-581007d4-4
0.289

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CC(=O)N1CCN(S(=O)(=O)c2ccsc2)CC1

MAK-UNK-6435e6c2-11
0.288

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CC(=O)N1CCN(S(=O)(=O)c2ccsc2)CC1

MAK-UNK-4c6b313a-1
0.288

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NS(=O)(=O)c1ccc(N2CCC(CO)CC2)cc1

WAR-XCH-b72a1bbc-14
0.288

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CC(=O)N1CCN(S(=O)(=O)c2ccsc2)CC1

MAK-UNK-6435e6c2-10
0.288

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N#CCC(=O)N1CCN(CCc2ccccc2)CC1

MAR-TRE-0fda4e82-52
0.288

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CN1CC(CO)Cc2ccc(S(N)(=O)=O)cc21

MAK-UNK-0b1cbb06-5
0.284

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CC(=O)N1CCN(S(=O)(=O)c2cc(F)cc(F)c2)CC1

ALE-MCD-a1893bfb-1
0.284

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COC(=O)c1ccc(S(N)(=O)=O)cc1

MAT-POS-7dfc56d9-1
0.283

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CC(CCCc1ccc(S(N)(=O)=O)cc1)C(CCCNS(C)(=O)=O)C(=O)NC1=CN=C2C=CC=CC12

WAL-WAB-9cbe20c2-1
0.282

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CC(=O)N1CCN(CNC(=O)c2cnccc2C)CC1

BEN-DND-6de5dfa0-26
0.280

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CN(CCC#N)CC(=O)Nc1ccc(S(N)(=O)=O)cc1

MAR-TRE-a3327163-68
0.280

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O=C(CCl)N1CCN(Cc2ccc(CS(=O)(=O)F)cc2)CC1

JIA-UNI-93b03cae-1
0.278

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CC(=O)N1CCN(Cc2ccc(-c3cc(C)ncn3)c(Br)c2)CC1

BEN-VAN-c986b20b-1
0.277

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NS(=O)(=O)c1ccc(CCNc2cnc(CCl)[nH]2)cc1

MAR-TRE-87acfbcc-44
0.276

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Cc1ccc(NC2CCN(c3ccc(S(N)(=O)=O)cc3)CC2)cc1

WAR-XCH-b6889685-25
0.276

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CC(C)N(C)C1CCN(c2ccc(S(N)(=O)=O)cc2)CC1

WAR-XCH-b6889685-53
0.275

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NS(=O)(=O)c1ccc2cccc(CN3CCN(C(=O)CCl)CC3)c2c1

MIH-UNI-e573136b-4
0.274

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CN1c2cc(S(N)(=O)=O)ccc2CCC1C(=O)N1CCN(C(=O)CCl)CC1

HAR-NEW-e34cb1ae-5
0.273

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CC(=O)N1CCN(C/C=C/c2cnccc2C)CC1

BEN-DND-6de5dfa0-25
0.273

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NS(=O)(=O)c1ccc(CCNc2c[nH]nc2CCl)cc1

MAR-TRE-423310b6-30
0.273

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NS(=O)(=O)c1cc(Cl)cc(CN2CCN(C(=O)CCl)CC2)c1

SAD-SAT-581007d4-3
0.273

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Cc1ccncc1NC(=O)Cc1ccc(S(N)(=O)=O)cc1

GAB-REV-70cc3ca5-20
0.273

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CC(CCCc1ccc(S(N)(=O)=O)cc1)C(CCCNS(C)(=O)=O)C(=O)Nc1c[nH]c2ccccc12

WAL-WAB-c1441da0-1
0.272

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CN1CCOc2ccc(S(N)(=O)=O)cc21

IND-SYN-8f867502-2
0.271

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CC(=O)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1

MAK-UNK-6435e6c2-5
0.271

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CC(=O)N1CCN(C(=O)Cc2ccccn2)CC1

JON-UIO-066ce08b-3
0.271

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NS(=O)(=O)c1ccc2ccc(CC3CCN(C(=O)CCl)CC3)cc2c1

NIR-THE-0d6461ce-4
0.271

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CCN(C)CC1CCN(c2ccc(S(N)(=O)=O)cc2)CC1

WAR-XCH-b72a1bbc-49
0.270

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Cc1cccc(CCCN2CCC(O)CC2)c1

MAK-UNK-e4a48a85-9
0.270

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CC(=O)N1CCN(CNC(=N)Nc2ccc(F)cc2)CC1

ISA-SCH-8e98219b-2
0.270

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NS(=O)(=O)c1ccc(N2CCSCC2)cc1

WAR-XCH-b72a1bbc-1
0.270

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CC(=O)N1CCN(CC(=O)N(C)c2cnccc2C)CC1

BEN-DND-6de5dfa0-17
0.269

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C=C(C(=O)CN1CCN(C(C)=O)CC1)c1cnccc1C

BEN-DND-6de5dfa0-27
0.269

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Cc1ccccc1NC1CCN(c2ccc(S(N)(=O)=O)cc2)CC1

WAR-XCH-b6889685-30
0.269

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COC1CCN(c2ccc(S(N)(=O)=O)cc2)CC1

WAR-XCH-b72a1bbc-9
0.269

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CC(C)NC1CCN(c2ccc(S(N)(=O)=O)cc2)CC1

WAR-XCH-b6889685-23
0.268

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COCC1CCN(c2ccc(S(N)(=O)=O)cc2)CC1

WAR-XCH-b72a1bbc-23
0.268

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NS(=O)(=O)c1ccc2c(CN3CCN(C(=O)CCl)CC3)cccc2c1

DAR-DIA-fb20be43-9
0.267

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CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCN1CCN(C(=O)CCl)CC1

NIM-UNI-ed9fc491-2
0.267

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NS(=O)(=O)c1ccc(N2CCC(Nc3ccccc3)CC2)cc1

WAR-XCH-b6889685-29
0.267

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CCN(CC)c1ccc(S(N)(=O)=O)cc1

LIZ-THE-57c545eb-1
0.267

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CC(=O)Nc1ccc(Cl)cc1CN1CCN(C(C)=O)CC1

KIM-UNI-7d12df64-3
0.267

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Cc1nnc(CC(C(=O)NC2=CN=C3C=CC=CC23)C(C)CCCc2ccc(S(N)(=O)=O)cc2)s1

WAL-WAB-9cbe20c2-2
0.266

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CC(=O)N1CCN(Cc2ccc(-c3ccnc(Cl)n3)c(Cl)c2)CC1

BEN-VAN-c986b20b-10
0.265

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N#CC1CC(Nc2ccc(S(N)(=O)=O)cc2)CN(C(=O)CCl)C1

SAD-SAT-89668ff1-4
0.265

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CC(=O)N1CCN(Cc2ccc(-c3cc(C)ncn3)c(Cl)c2)CC1

BEN-VAN-c986b20b-3
0.265

View
CC(=O)N1CCN(Cc2ccc(-c3cc(F)nc(C)n3)c(F)c2)CC1

BEN-VAN-c986b20b-17
0.265

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NS(=O)(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)C3CCN(C(=O)CCl)CC3)CC2)cc1

SAD-SAT-f2e2579e-5
0.265

View
CC(=O)N1CCN(Cc2ccc(-c3cc(C)ncn3)c(F)c2)CC1

BEN-VAN-c986b20b-2
0.265

View
CC(=O)N1CCN(Cc2ccc(-c3cc(C)nc(F)n3)c(F)c2)CC1

BEN-VAN-c986b20b-16
0.265

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CC(=O)N1CCN(Oc2ccsc2)CC1

MAK-UNK-212f693e-1
0.265

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CC(=O)N1CCN(S(=O)(=O)C2=CC[SH]=C2)CC1

MAK-UNK-23561bf6-1
0.265

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CC(=O)N1CCN(CC(=O)Nc2nnccc2C)CC1

BEN-DND-6de5dfa0-22
0.263

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CC(=O)N1CCN(CC(=O)Nc2cncnc2C)CC1

BEN-DND-6de5dfa0-24
0.263

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CC(=O)NCCc1ccc2cc(S(N)(=O)=O)ccc2c1

SIM-DEM-5935bd74-4
0.263

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Discussion:

Contributor: William McCorkindale, Lee Group, University of Cambridge - Fri, 03 Apr 2020 04:32:41 +0000