Molecule Details

NIM-UNI-594fbbb6-3 View Submission
NS(=O)(=O)c1cccc(-n2cc(CN3CCN(C(=O)CCl)CC3)nn2)c1
piperazine-chloroacetamide Ordered Check Availability on Manifold
Molecular Properties
SMILES:
NS(=O)(=O)c1cccc(-n2cc(CN3CCN(C(=O)CCl)CC3)nn2)c1
MW: 398.876
Fraction sp3: 0.4
HBA: 7
HBD: 1
Rotatable Bonds: 5
TPSA: 114.42
cLogP: -0.2023
Covalent Warhead: ✔️
Covalent Fragment: ✔️
Order Status
Ordered: 2020-04-17
Synthesis Location: enamine
Shipped: synthesis in progress

Dye 22

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

AAR-POS-0daf6b7e-7

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

MED-COV-4280ac29-15

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O=C(Nc1ccccc1)Nc1cccnc1

AAR-POS-d2a4d1df-11

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

AAR-POS-d2a4d1df-4

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

NIM-UNI-594fbbb6-3
1.000

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

NIM-UNI-02269248-3
0.789

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

ANT-STE-dbb91f63-2
0.646

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NS(=O)(=O)c1cccc(-n2cc(CN3CC4CC3CN4C(=O)CCl)nn2)c1

MAK-UNK-10799360-29
0.591

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

ANT-STE-dbb91f63-1
0.543

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

JOH-UNK-14e6adc5-8
0.494

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

ANT-STE-dbb91f63-3
0.471

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

STE-KUL-2e0d2e88-7
0.458

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

MIH-UNI-e573136b-4
0.432

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

DAR-DIA-fb20be43-9
0.422

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O=C(CCl)N1CCN(Cc2ccccn2)CC1

DRR-IMP-38dce17f-5
0.416

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

SEL-UNI-cd366922-7
0.414

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

SAD-SAT-581007d4-4
0.410

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

SAD-SAT-581007d4-3
0.410

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

JOH-UNK-14e6adc5-7
0.400

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NS(=O)(=O)c1ccc2c(CN3CCN(C(=O)CCl)CC3)cc(F)cc2c1

DAR-DIA-fb20be43-12
0.391

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

MED-COV-4280ac29-15
0.375

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

HYO-UNK-49a60884-1
0.375

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

TOB-UNK-c2aba166-5
0.375

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

JOH-UNI-0e1753c1-3
0.375

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

AAR-POS-d2a4d1df-35
0.375

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

JIA-UNI-93b03cae-1
0.370

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

AAR-POS-d2a4d1df-24
0.370

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O=C(CCl)N1CCN(Cc2ccccc2)CC1

MAK-UNK-7c9d1431-24
0.368

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O=C(CCl)N1CCN(Cc2ccccc2)CC1

DRR-IMP-38dce17f-3
0.368

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NS(=O)(=O)CCc1ccccc1CN1CCN(C(=O)CCl)CC1

MIH-UNI-e573136b-5
0.368

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O=C(CCl)N1CCN(Cc2c(Cl)cccc2Cl)CC1

DRR-IMP-38dce17f-1
0.367

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

SAD-SAT-5b1897b2-2
0.366

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

DRR-IMP-38dce17f-2
0.366

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

MAT-POS-ee51dedd-1
0.365

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

PAU-UNI-8cdd41c7-1
0.359

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O=C(CCl)N1CCN(Cc2ccncc2)CC1

DRR-IMP-38dce17f-6
0.359

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O=C(CCl)N1CCN(Cc2cccnc2)CC1

DRR-IMP-38dce17f-4
0.358

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NS(=O)(=O)CCNc1ncccc1CN1CCN(C(=O)CCl)CC1

STU-CHA-464c0256-1
0.358

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

HEI-REL-0c990a45-4
0.355

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

JOK-SYG-18591e8f-1
0.353

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

MAK-UNK-af83ef51-17
0.353

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NS(=O)(=O)Cc1nc2cccc(CN3CCN(C(=O)CCl)CC3)c2[nH]1

STU-CHA-0f79177c-1
0.351

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O=C(CCl)N1CCN(Cc2cc(O)ccc2O)CC1

NEH-REV-107bcf72-5
0.349

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

MAK-UNK-7c9d1431-29
0.346

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O=C(CCl)N1CCN(Cc2ccco2)CC1

MAK-UNK-7c9d1431-28
0.346

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O=C(CCl)N1CCN(Cc2cccs2)CC1

AAR-POS-0daf6b7e-17
0.346

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O=C(CCl)N1CCN(Cc2cccs2)CC1

LON-WEI-8f408cad-5
0.346

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O=C(CCl)N1CCN(Cc2ccc(Br)s2)CC1

JOH-UNI-27ac80fd-23
0.341

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

MAR-LAB-ca4662a6-2
0.341

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O=C(CCl)N1CCN(Cc2ccc(Br)s2)CC1

AAR-POS-0daf6b7e-12
0.341

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O=C(CCl)N1CCN(Cc2c(F)cccc2Cl)CC1

AHN-SAT-de2502ba-15
0.341

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

MAT-POS-2db6411e-2
0.337

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Cc1ccccc1CN1CCN(C(=O)CCl)CC1

MAK-UNK-7c9d1431-20
0.337

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

SAD-SAT-581007d4-7
0.337

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

JAN-GHE-1d98ec1c-5
0.337

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NS(=O)(=O)Cc1c[nH]c2c(CN3CCN(C(=O)CCl)CC3)cc(F)cc12

JOK-SYG-302da050-2
0.337

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

JOK-SYG-6ec557d2-1
0.337

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

MAR-TRE-6a44bbf2-18
0.333

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O=C(CCl)N1CCN(Cc2ccsc2)CC1

LON-WEI-8f408cad-7
0.333

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

AAR-POS-d2a4d1df-23
0.333

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O=C(CCl)N1CCN(Cc2ccsc2)CC1

MAK-UNK-212f693e-8
0.333

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

BEN-DND-03406596-10
0.333

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O=C(CCl)N1CCN(Cc2ccsc2)CC1

AAR-POS-0daf6b7e-13
0.333

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

LON-WEI-8f408cad-4
0.333

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

PED-UNI-89deb5c9-1
0.333

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

JAN-GHE-1d98ec1c-9
0.330

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CC(=O)c1cccc(S(=O)(=O)N2CCN(C(=O)CCl)CC2)c1

TAT-ENA-80bfd3e5-43
0.330

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CC(=O)c1cccc(S(=O)(=O)N2CCN(C(=O)CCl)CC2)c1

MAK-UNK-7c9d1431-11
0.330

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O=C(CCl)N1CCN(Cc2cccc3ccccc23)CC1

MED-COV-4280ac29-31
0.330

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O=C(CCl)N1CCN(Cc2cccc3ccccc23)CC1

AAR-POS-d2a4d1df-40
0.330

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CC(=O)c1cccc(S(=O)(=O)N2CCN(C(=O)CCl)CC2)c1

MAR-TRE-6a44bbf2-65
0.330

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O=C(CCl)N1CCN(Cc2ccc(Cl)s2)CC1

AAR-POS-0daf6b7e-2
0.329

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N#Cc1ccc(CN2CCN(C(=O)CCl)CC2)cc1

DRR-IMP-38dce17f-7
0.329

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N#Cc1ccc(CN2CCN(C(=O)CCl)CC2)cc1

MAK-UNK-6ca90168-14
0.329

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

PAU-UNI-2d648ace-1
0.327

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N#Cc1ncc(-c2cccc(CN3CCN(C(=O)CCl)CC3)c2)cn1

MAK-UNK-849bee6c-7
0.326

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

MAK-UNK-af83ef51-1
0.326

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CCNc1ccccc1CN1CCN(C(=O)CCl)CC1

SEL-UNI-cd366922-6
0.326

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O=C(CCl)N1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1

DRR-IMP-dff87f5e-8
0.326

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Cn1cc(N2CCCC2C(N)=O)c(CN2CCN(C(=O)CCl)CC2)n1

TAM-UNI-d1c3dd9f-2
0.323

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

HAR-NEW-e34cb1ae-5
0.323

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N#Cc1ncc(CCc2cccc(CN3CCN(C(=O)CCl)CC3)c2)cn1

MAK-UNK-849bee6c-9
0.323

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CNCCSC(=O)c1cccc(CN2CCN(C(=O)CCl)CC2)c1

MAK-UNK-cd94b63c-1
0.323

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CNCCSC(=O)c1cccc(CN2CCN(C(=O)CCl)CC2)c1

MAK-UNK-176ca439-3
0.323

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CNS(=O)(=O)c1ccc2ccc(CN3CCN(C(=O)CCl)CC3)cc2c1

TAM-UNI-d1c3dd9f-6
0.323

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COc1cccc(S(=O)(=O)N2CCN(C(=O)CCl)CC2)c1

PEI-IMP-ca0b2813-3
0.322

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

JAN-GHE-1d98ec1c-8
0.322

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NS(=O)(=O)c1cc(Cl)cc(C(=O)N2CCN(C(=O)CCl)CC2)c1

SAD-SAT-581007d4-6
0.322

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Cc1cc(Cl)cc(CN2CCN(C(=O)CCl)CC2)c1

SAD-SAT-581007d4-2
0.321

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O=C(CCl)N1CCN(Cc2cc(F)cc(Cl)c2)CC1

SAD-SAT-581007d4-1
0.321

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N#Cc1nccc(CCc2cccc(CN3CCN(C(=O)CCl)CC3)c2)n1

MAK-UNK-849bee6c-8
0.320

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Cc1cccc(CN2CCN(C(=O)CCl)CC2)c1C(=O)N1CCC(O)CC1

MAK-UNK-e4a48a85-26
0.320

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O=C(CCl)N1CCN(Cc2cnc(Cc3ccccc3)s2)CC1

MED-COV-4280ac29-25
0.319

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CNC(=O)c1ccc(C#N)cc1CN1CCN(C(=O)CCl)CC1

TAM-UNI-d1c3dd9f-17
0.319

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O=C(CCl)N1CCN(Cc2ncc(Cc3ccccc3)s2)CC1

MED-COV-4280ac29-8
0.319

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O=C(CCl)N1CCN(Cc2ccc3c(c2)CCO3)CC1

MAK-UNK-7c9d1431-18
0.319

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O=C(CCl)N1CCN(Cc2ccc3c(c2)OCO3)CC1

MAK-UNK-7c9d1431-14
0.318

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

SAD-SAT-5b1897b2-5
0.318

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O=C(CCl)N1CCN(Cc2ccc3c(c2)OCCO3)CC1

MAK-UNK-7c9d1431-16
0.318

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O=C(CCl)N1CCN(Cc2ccc3c(c2)OCCO3)CC1

MAR-TRE-6a44bbf2-54
0.318

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

SAD-SAT-65574d3f-10
0.318

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Nc1csc(O)c1CN1CCN(C(=O)CCl)CC1

ASH-SAT-43770c7d-5
0.318

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

MAR-TRE-6a44bbf2-21
0.317

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

MAK-UNK-7c9d1431-9
0.317

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Discussion:

Contributor: Nimesh Mistry, University of Leeds - Fri, 27 Mar 2020 15:33:44 +0000