Molecule Details

C=CC(=O)N1CCN(c2ccc(C3NC(=O)c4ccccc43)cc2S(N)(=O)=O)CC1
Check Availability on Manifold
Molecular Properties
SMILES:
C=CC(=O)N1CCN(c2ccc(C3NC(=O)c4ccccc43)cc2S(N)(=O)=O)CC1
MW: 426.498
Fraction sp3: 0.24
HBA: 5
HBD: 2
Rotatable Bonds: 4
TPSA: 112.81
cLogP: 1.0014
Covalent Warhead: ✔️
Covalent Fragment:

N,N-Dialkyl aniline derivatives (4)

anil_di_alk_D(198)

Cc1cc(F)ccc1CS(N)(=O)=O

AAR-POS-0daf6b7e-46

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CN1CCN(C(=O)Cc2c[nH]c3ncccc23)CC1

AAR-POS-d2a4d1df-20

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C=CC(=O)N1CCN(c2ccc(C3NC(=O)c4ccccc43)cc2S(N)(=O)=O)CC1

DRV-UNK-64047f27-2
1.000

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NS(=O)(=O)c1cc(C2NC(=O)c3ccccc32)ccc1N1CCN(C(=O)CO)CC1

DRV-UNK-64047f27-5
0.759

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NS(=O)(=O)c1cc(C2NC(=O)c3ccccc32)ccc1N1CCN(C(=O)CO)CC1

DRV-UNK-dd7f8c68-4
0.759

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C=CS(=O)(=O)N1CCN(c2ccc(C3NC(=O)c4ccccc43)cc2S(N)(=O)=O)CC1

DRV-UNK-dd7f8c68-3
0.756

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C=CS(=O)(=O)N1CCN(c2ccc(C3NC(=O)c4ccccc43)cc2S(N)(=O)=O)CC1

DRV-UNK-64047f27-3
0.756

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CN1CCN(c2ccc(C3NC(=O)c4ccccc43)cc2S(N)(=O)=O)CC1

DRV-UNK-64047f27-8
0.750

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CN1CCN(c2ccc(C3NC(=O)c4ccccc43)cc2S(N)(=O)=O)CC1

DRV-UNK-dd7f8c68-1
0.750

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CCC(C)N1CCN(c2ccc(C3NC(=O)c4ccccc43)cc2S(N)(=O)=O)CC1

DRV-UNK-dd7f8c68-8
0.679

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CCC(C)N1CCN(c2ccc(C3NC(=O)c4ccccc43)cc2S(N)(=O)=O)CC1

DRV-UNK-64047f27-7
0.679

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N#CCN1CCN(c2ccc(C3NC(=O)c4ccccc43)cc2S(N)(=O)=O)CC1

DRV-UNK-64047f27-4
0.667

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CC(C)CN1CCN(c2ccc(C3NC(=O)c4ccccc43)cc2S(N)(=O)=O)CC1

DRV-UNK-64047f27-1
0.667

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NS(=O)(=O)c1cc(C2NC(=O)c3ccccc32)ccc1N1CCN(C(=O)c2cnccn2)CC1

DRV-UNK-64047f27-6
0.667

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CC(C)CN1CCN(c2ccc(C3NC(=O)c4ccccc43)cc2S(N)(=O)=O)CC1

DRV-UNK-dd7f8c68-6
0.667

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N#CCN1CCN(c2ccc(C3NC(=O)c4ccccc43)cc2S(N)(=O)=O)CC1

DRV-UNK-dd7f8c68-5
0.667

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NS(=O)(=O)c1cc(C2NC(=O)c3ccccc32)ccc1N1CCN(C(=O)c2cnccn2)CC1

DRV-UNK-dd7f8c68-9
0.667

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COc1cc(Nc2ccc(C3NC(=O)c4ccccc43)cc2S(N)(=O)=O)c(C)cn1

DRV-UNK-64047f27-9
0.413

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COc1cc(Nc2ccc(C3NC(=O)c4ccccc43)cc2S(N)(=O)=O)c(C)cn1

DRV-UNK-dd7f8c68-7
0.413

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C=CC(=O)N1CCN(c2ccccc2[N+](=O)[O-])CC1

DAV-IMP-59dd6621-23
0.341

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

PEI-IMP-3d837503-2
0.294

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C=CC(=O)N1CCN(c2cccc(C)c2)CC1

AHN-SAT-02ef6d10-3
0.291

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C=CC(=O)N1CCC(C(=O)N2CCc3c(cccc3S(N)(=O)=O)C2)CC1

SAD-SAT-b55127ae-9
0.279

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

BEN-DND-03ad4429-3
0.278

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

MAK-UNK-10dfa458-5
0.278

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

STU-CHA-83dacf15-2
0.276

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C=CC(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2C)CC1

JAN-GHE-4287bd1a-1
0.272

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C=CC(=O)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1

JAG-SYN-9c2cd0bd-1
0.270

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C=CC(=O)N1CCC(C(=O)NC(C)c2cccc(S(N)(=O)=O)c2)CC1

SAD-SAT-1f400d17-4
0.269

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

MAK-UNK-6ca90168-12
0.267

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

SAD-SAT-b55127ae-5
0.267

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C=CC(=O)N1CCC(C(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)CC1

SAD-SAT-2ceae68f-4
0.267

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C=CC(=O)N1CCC(C(=O)N2CCN(S(=O)(=O)c3cc(C)sc3C)CC2)CC1

SAD-SAT-b55127ae-3
0.265

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C=CC(=O)N1CCN(Cc2cccc(C)c2C(=O)N2CCC(O)CC2)CC1

MAK-UNK-10dfa458-7
0.262

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C=CC(=O)N1CCC(C(=O)N2Cc3ccccc3C(c3ccccc3)C2)CC1

SAD-SAT-1f400d17-9
0.257

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

SAD-SAT-1f400d17-1
0.256

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C=CC(=O)N1CCN(S(=O)(=O)c2cccs2)CC1

BEN-DND-03ad4429-7
0.256

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C=CC(=O)N1CCN(S(=O)(=O)c2cccs2)CC1

MAK-UNK-10dfa458-4
0.256

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C=CC(=O)N1CCN(C(=O)c2ccc(Br)s2)CC1

JOH-UNI-27ac80fd-26
0.253

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C=CC(=O)N(CC)CC(=O)N1CCN(c2ccccc2[N+](=O)[O-])CC1

SAD-SAT-1f400d17-5
0.250

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C=CC(=O)N1CCC(C(=O)Nc2ccccc2)CC1

JAG-SYN-9c2cd0bd-3
0.250

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C=CC(=O)N1CCN(Cc2ccc(F)cc2)CC1

ANT-OPE-d972fbad-1
0.250

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C=CC(=O)N1CCN(S(=O)(=O)c2ccccc2-c2ccc(Nc3ccc(C#N)cn3)cc2)CC1

JAN-GHE-bf40f168-2
0.248

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C=CC(=O)N1CCN(S(=O)(=O)C2=CCC=C2)CC1

SAD-SAT-3a925b8b-10
0.247

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C=CC(=O)N1CCC(C(=O)N2CCN(C(=O)Cc3ccccc3C)CC2)CC1

SAD-SAT-b55127ae-7
0.245

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

SAD-SAT-f0a2747f-6
0.245

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

MAK-UNK-10dfa458-9
0.245

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

MAK-UNK-10dfa458-10
0.245

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

MAK-UNK-10dfa458-18
0.244

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C=CC(=O)N1CCN(C(=O)c2cccc(Cl)c2)CC1

MED-COV-4280ac29-14
0.244

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C=CC(=O)N1CCN(C(=O)c2cccc3ccccc23)CC1

MAK-UNK-6ca90168-2
0.242

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C=CC(=O)N1CCN(S(C)(=O)=O)CC1c1ccccc1

NAU-LAT-f723e322-4
0.242

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C=CC(=O)N1CCN(S(=O)(=O)c2cc(C(N)=O)n(C)c2)CC1

AHN-SAT-02ef6d10-5
0.242

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

SAD-SAT-f0a2747f-9
0.242

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

SAD-SAT-b55127ae-10
0.239

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C=CC(=O)N1CCN(Cc2ccc(Cl)cc2)CC1

SAD-SAT-1f400d17-6
0.239

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C=CC(=O)N1CCN(C(=O)c2cccs2)CC1

MAK-UNK-6ca90168-21
0.239

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

MAK-UNK-6ca90168-13
0.237

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

AHN-SAT-02ef6d10-10
0.237

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

AHN-SAT-02ef6d10-7
0.235

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

ANT-OPE-c0c3e7cc-1
0.234

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C=CC(=O)N1CCCN(S(=O)(=O)c2cccc3cnccc23)CC1

SAD-SAT-2ceae68f-7
0.234

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C=CC(=O)N1CCN(Cc2ccsc2)CC1

MAK-UNK-10dfa458-1
0.233

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C=CC(=O)N1CCC(c2nc3ccccc3s2)CC1

AHN-SAT-02ef6d10-4
0.232

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C=CC(=O)N1CCN(Cc2cccc3c(CCNS(C)(=O)=O)c[nH]c23)CC1

JAN-GHE-6413aaf8-7
0.232

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C=CC(=O)N1CCN(C2(c3ccc(Br)s3)CCO2)CC1

JOH-UNI-27ac80fd-34
0.232

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

DAV-IMP-59dd6621-30
0.232

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

SAD-SAT-b55127ae-1
0.232

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C=CC(=O)N1Cc2ccc(C(F)(F)F)cc2C(c2ccccc2Cl)C1

RAV-REL-e0cd5b56-1
0.231

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C=CC(=O)N1C[C@H]2CN(S(=O)(=O)c3ccccc3-c3ccc(Nc4ccc(C#N)cn4)cc3)C[C@H]2C1

JAN-GHE-bf40f168-4
0.231

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C=CC(=O)N1CCN(Cc2cccs2)CC1

MAK-UNK-10dfa458-2
0.231

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

MAK-UNK-10dfa458-6
0.231

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C=CC(=O)N1CCC(Oc2ccsc2)CC1

MAK-UNK-212f693e-24
0.231

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NS(=O)(=O)C1CCc2ccc(C3CN(C(=O)CCl)Cc4ccccc43)cc2C1

DAV-CRI-3fe943ba-1
0.230

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Cc1ccc(C2=NOC(CNC(=O)CC3NC(=O)c4ccccc43)C2)cc1C

COM-UCB-1ef4e90e-15
0.229

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C=CC(=O)N1CCN(Cc2cncs2)CC1

AHN-SAT-02ef6d10-6
0.228

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NS(=O)(=O)C1CCc2cc(C3CN(C(=O)CCl)Cc4ccccc43)ccc2C1

DAV-CRI-3fe943ba-2
0.228

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C=CC(=O)N1CCN(Cc2cccnc2)CC1

SAD-SAT-b55127ae-4
0.226

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NS(=O)(=O)c1cc([C@]2(O)NC(=O)c3ccccc32)ccc1Cl

MAR-TRE-fffca54f-16
0.225

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C=CC(=O)N1CCN(Cc2cccc(OC3CCCC(OC)C3)c2)CC1

MAK-UNK-10dfa458-14
0.225

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

MAK-UNK-6ca90168-16
0.225

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C=CC(=O)N1CCN(Cc2cnc(-c3ccccc3)nc2)CC1

MAK-UNK-10dfa458-8
0.224

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C=CC(=O)N1CCN(Cc2cccc3ccccc23)CC1

JOO-IND-6372a4f3-4
0.224

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

SAD-SAT-581007d4-8
0.223

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C=CC(=O)N1CCN(Cc2cc(Cl)cc3ccccc23)CC1

MAT-POS-4e253971-2
0.223

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O=C(CC1NC(=O)c2ccccc21)Nc1ccc(-c2cn3c(n2)CCCC3)cc1

COM-UCB-8c7d23dc-4
0.223

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C=CC(=O)N1CCC(N(Cc2ccccc2C#N)C2CCC(O)CC2)CC1

WAR-XCH-72a8c209-10
0.222

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

DAV-IMP-59dd6621-22
0.222

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O=C(CCl)N1CCN(c2ccccc2[N+](=O)[O-])CC1

AAR-POS-d2a4d1df-28
0.221

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C=CC(=O)N1CCC(c2cc3c(cc2F)NC(=O)OC3(C#CC2CC2)C(F)(F)F)CC1

MAL-CSI-dcae516d-1
0.220

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C=CC(=O)N1CCN(Cc2ccc(C3CC3)cc2)[C@H](C)C1

ANT-OPE-3756b28b-1
0.220

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C=CC(=O)N1CCN(C2(c3cccc(Cl)c3)CCO2)CC1

MED-COV-4280ac29-32
0.220

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Cc1cc2c(cc1S(N)(=O)=O)CN(CC1CCN(C(=O)CCl)CC1)CC2

STU-CHA-09bcc2f6-1
0.218

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O=C(CC1NC(=O)c2ccccc21)NCc1ccc(C(=O)NC2CC2)cc1

COM-UCB-1ef4e90e-7
0.218

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CS(=O)(=O)c1ccccc1C(=O)N1CCC(C2CCNC2)CC1

LON-WEI-b2874fec-12
0.218

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CC(=O)N1CCC(S(=O)(=O)c2ccccc2Cl)CC1

JON-UIO-066ce08b-5
0.217

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

DAV-IMP-59dd6621-9
0.217

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CN1CCN(C(=O)CNc2c(S(N)(=O)=O)ccc3ccccc23)CC1

JAR-KUA-672ec752-3
0.217

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O=C1CC(C(=O)N2CCN(c3cccc(Cl)c3)CC2)c2ccccc2N1

MAT-POS-450cb4f9-1
0.216

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C=CC(=O)N1Cc2c(OCCN3CCOCC3)cccc2[C@H](c2cccc(Cl)c2)C1

SEA-TRI-078a8df3-1
0.216

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O=C1NC(CC(=O)N2CC3(CC(OCc4ccccc4)C3)C2)c2ccccc21

COM-UCB-8c7d23dc-11
0.216

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C=CC(=O)N1CCN(Cc2cccc3c(CC(N)=O)c[nH]c23)CC1

JAN-GHE-6413aaf8-9
0.215

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Discussion: