Molecule Details

JOH-UNK-14e6adc5-7 View Submission
COc1ccc(-n2cc(CN3CCN(C(C)=O)CC3)nn2)cc1
Molecular Properties
SMILES:
COc1ccc(-n2cc(CN3CCN(C(C)=O)CC3)nn2)cc1
MW: 315.377
Fraction sp3: 0.44
HBA: 6
HBD: 0
Rotatable Bonds: 4
TPSA: 63.49
cLogP: 0.94
Covalent Warhead: ✗
Covalent Fragment: ✔️
Source
Enamine Extended REAL: s_273910____11993380____12888810

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

AAR-POS-d2a4d1df-2

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O=C(CCl)N1CCN(Cc2ccsc2)CC1

LON-WEI-8f408cad-7

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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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CCNc1ccc(C#N)cn1

AAR-POS-d2a4d1df-5

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COc1ccc(-n2cc(CN3CCN(C(=O)CCl)CC3)nn2)cc1

ANT-STE-dbb91f63-1
0.778

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COc1cccc(-n2cc(CN3CCN(C(C)=O)CC3)nn2)c1

JOH-UNK-14e6adc5-8
0.657

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

NIM-UNI-02269248-3
0.520

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COc1cccc(-n2cc(CN3CCN(C(=O)CCl)CC3)nn2)c1

ANT-STE-dbb91f63-2
0.519

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COc1ccc(-n2cc(CN3CC4CC3CN4C(=O)CCl)nn2)cc1

MAK-UNK-ec98eaf6-57
0.500

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COc1ccccc1-n1cc(CN2CCN(C(=O)CCl)CC2)nn1

ANT-STE-dbb91f63-3
0.420

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NS(=O)(=O)c1cccc(-n2cc(CN3CCN(C(=O)CCl)CC3)nn2)c1

NIM-UNI-594fbbb6-3
0.400

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NS(=O)(=O)c1cccc(-n2cc(CN3CCN(C(=O)CCl)CC3)nn2)c1

NIM-UNI-bb610069-3
0.400

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O=C(CCl)N1CCN(Cc2cn(Cc3ccccc3)nn2)CC1

STE-KUL-2e0d2e88-7
0.350

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

JAN-GHE-1d98ec1c-5
0.341

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CC(=O)N1CCN(Cc2ccsc2)CC1

MAK-UNK-6435e6c2-3
0.338

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COc1ccc(N2CCN(C(=O)CCl)CC2)cc1

AAR-POS-0daf6b7e-18
0.338

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C=CS(=O)(=O)N1CCN(Cc2cn(-c3ccc4nc[nH]c4c3)nn2)CC1

TOB-UNK-c2aba166-5
0.337

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CC(=O)N1CCN(Cc2cccs2)CC1

MAK-UNK-6435e6c2-2
0.333

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

HEI-REL-0c990a45-4
0.329

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

WIL-LEE-23e8b574-2
0.324

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

BEN-VAN-c986b20b-16
0.321

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

PAT-UNK-b2d83456-2
0.312

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

WIL-LEE-23e8b574-4
0.307

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

BEN-VAN-c986b20b-17
0.306

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

KIM-UNI-2ee5d8f9-1
0.306

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

PAT-UNK-b2d83456-3
0.304

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

PAT-UNK-b2d83456-1
0.303

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

JAN-GHE-1d98ec1c-3
0.298

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

KIM-UNI-7d12df64-3
0.295

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

JAN-GHE-1d98ec1c-8
0.293

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

BEN-DND-6de5dfa0-22
0.291

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

BEN-VAN-c986b20b-10
0.291

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

JAN-GHE-1d98ec1c-1
0.289

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COc1ccncc1NC(=O)CN1CCN(C(C)=O)CC1

BEN-DND-6de5dfa0-21
0.289

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CC(=O)N1CCN(CC(=O)Cn2nnc3ccccc32)CC1

NAU-LAT-3f5f3993-4
0.286

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COc1ccc(-c2cccc(S(=O)(=O)N3CCN(C(C)=O)CC3)c2)cc1

ANT-OPE-7824651a-1
0.286

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Cc1nc(CN2CCN(C(=O)CCl)CC2)cs1

SAD-SAT-5b1897b2-2
0.286

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

JAN-GHE-1d98ec1c-2
0.284

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CCNc1ccc(F)cc1CN1CCN(C(C)=O)CC1

JAN-GHE-fd8d85a5-10
0.284

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

WIL-LEE-23e8b574-3
0.284

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CCNc1ccc(Cl)cc1CN1CCN(C(C)=O)CC1

KIM-UNI-7d12df64-1
0.284

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COc1ccc(S(=O)(=O)N2CCN(C(=O)CCl)CC2)cc1

MAK-UNK-7c9d1431-17
0.282

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CCc1cc(-c2ccc(CN3CCN(C(C)=O)CC3)cc2F)ncn1

BEN-VAN-c986b20b-4
0.281

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CCc1cc(-c2ccc(CN3CCN(C(C)=O)CC3)cc2Cl)ncn1

BEN-VAN-c986b20b-5
0.281

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O=C(CCl)N1CCN(Cc2ccccn2)CC1

DRR-IMP-38dce17f-5
0.280

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COc1ccc(N2CC3CC2CN3C(=O)CCl)cc1

MAK-UNK-3f402c2b-27
0.278

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CCNc1ncc(C#N)cc1CN1CCN(C(C)=O)CC1

JAN-GHE-fd8d85a5-1
0.277

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

BEN-VAN-c986b20b-3
0.276

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

BEN-VAN-c986b20b-2
0.276

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CC#Cc1cnc(Nc2ccccc2)c(CN2CCN(C(C)=O)CC2)c1

JAN-GHE-fd8d85a5-2
0.275

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CCc1c[nH]c2c(CN3CCN(C(C)=O)CC3)cc(F)cc12

BEN-VAN-d8fd1356-21
0.274

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CCNc1ccc(C#N)cc1CN1CCN(C(C)=O)CC1

KIM-UNI-7d12df64-2
0.274

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CC(=O)N1CCN(Cc2ccc(-c3ncnc(C)c3C)c(F)c2)CC1

BEN-VAN-c986b20b-15
0.273

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COc1cc(CN2CCN(C(=O)CCl)CC2)c2ccccc2c1

DAR-DIA-fb20be43-7
0.273

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

BEN-VAN-c986b20b-1
0.273

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CC(=O)N1CCN(CC2=CC=CC3N=C(CCN)C=C23)CC1

VIC-UNI-33d4332f-2
0.270

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CC(=O)N1CCN(CC(=O)Nc2cnccc2Cl)CC1

BEN-DND-6de5dfa0-19
0.268

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CC#Cc1ccc(NCC)c(CN2CCN(C(C)=O)CC2)c1

JAN-GHE-fd8d85a5-9
0.267

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CC(=O)N1CCN(Cc2cc(C#N)ccc2NC2CC2)CC1

JAN-GHE-fd8d85a5-8
0.267

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

JAN-GHE-1d98ec1c-4
0.267

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CC(=O)N1CCN(Cc2cc(Cl)cnc2NCCO)CC1

JAN-GHE-fd8d85a5-3
0.267

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CC(=O)N1CCN(Cc2cc(F)cc3c(C(F)(F)F)c[nH]c23)CC1

BEN-VAN-d8fd1356-24
0.267

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CC(=O)N1CCN(Cc2cc(C#N)ccc2CNC(=O)N2CCOCC2)CC1

JAN-GHE-fd8d85a5-12
0.266

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COc1ccc([C@@H](C#N)N2CCN(C(=O)CCl)CC2)cc1

MAR-TRE-6a44bbf2-77
0.266

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

ISA-SCH-8e98219b-2
0.266

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CCc1c[nH]c2c(CN3CCN(C(C)=O)CC3)cc(F)c(Cl)c12

BEN-VAN-d8fd1356-20
0.264

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

MIH-UNI-6b9ca91a-9
0.264

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COc1cccc(C(F)C(=O)N2CCN(C(C)=O)CC2)c1

JON-UNI-bb9dc649-11
0.263

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C=CC(=O)N1CCN(Cc2nc3ccccc3[nH]2)CC1

SAD-SAT-f0a2747f-6
0.262

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CCOc1cc(CN2CCN(C(C)=O)CC2)cc(F)c1-c1cc(CC)ncn1

BEN-VAN-c986b20b-11
0.260

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Cc1ccc(CN2CCN(C(=O)CCl)CC2)o1

MAR-LAB-ca4662a6-2
0.260

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

BEN-DND-6de5dfa0-26
0.259

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COc1ccc(C2(CC(=O)N3CCC(C(N)=O)CC3)CCCCC2)cc1

WAR-XCH-72a8c209-3
0.258

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CCNc1ncc(OC)cc1CN1CCN(C(=O)CCl)CC1

DAR-DIA-fb20be43-5
0.258

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CC(=O)N1CCN(Cc2ccc(-c3cc(C)ncn3)c(F)c2Cl)CC1

BEN-VAN-c986b20b-13
0.258

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C=CC(=O)N1CCN(Cc2ccc(CC)s2)CC1

SAD-SAT-b55127ae-10
0.256

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COc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(NC(C)=O)cc3)CC2)cc1

MAT-POS-b5746674-56
0.256

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COc1ccc(CN2CCN(C(=O)CCl)CC2)cc1F

SAD-SAT-5b1897b2-5
0.256

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Cc1ccccc1CN1CCN(C(=O)C(F)C(C)C)CC1

JON-UIO-066ce08b-9
0.256

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CC(=O)N1CCN(CNC(=N)Nc2csc(Cl)c2)CC1

ISA-SCH-8e98219b-3
0.256

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COc1cc(C)c(CN2CCN(C(=O)CCl)CC2)cc1OC

SAD-SAT-65574d3f-10
0.256

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CC(=O)N1CCN(CC(=O)Nc2cnccc2C)CC1

BEN-DND-93268d01-8
0.256

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CC(=O)N1CCN(CC(=O)Nc2cnccc2C)CC1

EDJ-MED-3c65e9ce-1
0.256

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CCNc1ncc(C#N)cc1CN1CCCN(C(C)=O)CC1

JAN-GHE-fd8d85a5-6
0.256

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Cc1nc(C)c(CC(=O)N2CCN(Cc3ncccc3C)CC2)c(=O)[nH]1

MAR-TRE-c8530538-9
0.255

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CCOc1cc(CN2CCN(C(C)=O)CC2)cc(F)c1-c1cc(C)ncn1

BEN-VAN-c986b20b-6
0.255

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COc1ccc(N2CCN(C(=O)c3cc(=O)[nH]c4ccccc34)CC2)cc1

KRI-MAR-d2e3ef86-13
0.255

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CC(=O)NCCC1=NC2C=CC=C(CN3CCN(C(C)=O)CC3)C2=C1

VIC-UNI-33d4332f-1
0.255

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COc1ccc(N2CCN(C(=O)c3cc(=O)[nH]c4ccccc34)CC2)cc1

BEN-DND-7e92b6ca-11
0.255

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CCOc1cc(CN2CCN(C(C)=O)CC2)cc(Cl)c1-c1cc(C)ncn1

BEN-VAN-c986b20b-7
0.255

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

BEN-DND-6de5dfa0-25
0.253

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CC(=O)N1CCN(CC(=O)Nc2cnccc2C2CC2)CC1

EDJ-MED-3c65e9ce-2
0.253

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CC(=O)N1CCN(CC(=O)Nc2cncc3ccccc23)CC1

NIR-THE-d08c3b48-1
0.253

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CC(=O)N1CCN(CC(=O)Nc2cncc3ccccc23)CC1

NAU-LAT-a5c7d7cb-1
0.253

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CC(=O)N1CCN(CC(=O)Nc2cncc3ccccc23)CC1

BEN-DND-6de5dfa0-11
0.253

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CC(=O)N1CCN(CC(=O)Nc2cncc3ccccc23)CC1

ALP-POS-6747fa38-1
0.253

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CC(=O)N1CCN(CC(=O)Nc2cncc3ccccc23)CC1

VLA-UCB-05e51b3f-1
0.253

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COc1ccc2cncc(C(=O)N3CCN(Cc4cc(Cl)ccc4Cl)CC3)c2c1

JUL-TUD-06b2044f-74
0.252

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CC(=O)N1CCN(CC(=O)Nc2cnncc2C)CC1

BEN-DND-6de5dfa0-23
0.250

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

JON-UIO-066ce08b-3
0.250

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

JAN-GHE-1d98ec1c-10
0.250

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CC(=O)N1CCN(CCCc2ccc(S(N)(=O)=O)cc2)CC1

WIL-LEE-23e8b574-7
0.250

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COc1ccc(C(=O)N2CCC(Cc3ccccc3)CC2)cc1

DRA-CSI-47e38074-13
0.250

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CC(=O)NCCc1c[nH]c2c(CN3CCN(C(C)=O)CC3)cccc12

PAT-UNK-b2d83456-4
0.250

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Discussion:

Contributor: Johannes Karges - Thu, 26 Mar 2020 05:46:49 +0000