Molecule Details

SIM-DEM-5935bd74-3 View Submission
CC(=O)NCCc1cccc2cc(S(N)(=O)=O)ccc12
Molecular Properties
SMILES:
CC(=O)NCCc1cccc2cc(S(N)(=O)=O)ccc12
MW: 292.36
Fraction sp3: 0.21
HBA: 3
HBD: 2
Rotatable Bonds: 4
TPSA: 89.26
cLogP: 1.1658
Covalent Warhead: ✗
Covalent Fragment: ✗

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

AAR-POS-d2a4d1df-2

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

MAT-POS-7dfc56d9-1

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

AAR-POS-d2a4d1df-4

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CS(=O)(=O)NCCc1cccc2cc(S(N)(=O)=O)ccc12

PET-SGC-85e821e4-2
0.677

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CS(=O)(=O)NCCc1cccc2cc(S(N)(=O)=O)ccc12

SIM-DEM-5935bd74-1
0.677

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COc1ccc2cccc(CCNC(C)=O)c2c1

JOH-MSK-ec639444-3
0.493

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

DAR-DIA-fb20be43-9
0.456

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

SIM-DEM-5935bd74-4
0.437

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C[C@](O)(CNC(=O)NCCc1cccc2ccccc12)C1CC1

AAR-UNI-c25c2f1e-99
0.349

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O=C(NCCc1cccc2ccccc12)c1cc(=O)[nH]c2ccccc12

DAR-DIA-8e329c92-9
0.349

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

ELE-IMP-dfb36048-2
0.346

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

DUN-NEW-f8ce3686-10
0.346

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

CAL-AMP-9edebd8f-1
0.346

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CC(=O)NCCc1c[nH]c2ccccc12

SAN-PRS-3c4a6997-2
0.342

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CCn1cc(CCNC(C)=O)c2cc(C#N)ccc21

PET-SGC-708ec5d8-1
0.333

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NS(=O)(=O)c1ccc2c(N3[Se]C4C=CC=CC4C3=O)cccc2c1

AMI-CSI-2ea5bed6-9
0.329

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NS(=O)(=O)c1ccc2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1

MAT-POS-90fd5f68-11
0.326

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

SAN-PRS-3c4a6997-1
0.325

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COc1cc2c(CCNC(C)=O)c[nH]c2cc1OS(=O)(=O)O

WIL-LEE-364b6ea8-13
0.321

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COc1cc2c(CCNC(C)=O)c[nH]c2cc1OS(=O)(=O)O

JOH-MSK-a63bdd1d-2
0.321

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CC(=O)NCCc1cn(C)c2ccc(F)cc12

SAN-PRS-3c4a6997-3
0.321

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CC(=O)NCCc1c[nH]c2c(NS(=O)(=O)c3ccccc3)cc(F)cc12

NAU-LAT-81109c57-3
0.319

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

AAR-POS-0daf6b7e-45
0.318

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CC(=O)NCCc1cccc2nccnc12

ANT-OPE-81f9835f-1
0.316

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

MIH-UNI-e573136b-4
0.314

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CC(=O)NCCc1c[nH]c2c(CNC(=O)CCl)cccc12

DUN-NEW-f8ce3686-21
0.313

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

JOH-MSK-a63bdd1d-5
0.313

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COc1cc2c(CCNC(C)=O)c[nH]c2cc1O

JOH-MSK-a63bdd1d-1
0.312

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

MAR-UCB-195bc32d-16
0.312

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

JOH-MSK-a63bdd1d-4
0.312

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

AAR-POS-d2a4d1df-2
0.308

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CC(=O)NCCc1ccnc2c(CCNS(C)(=O)=O)cc(Cl)cc12

ROB-UNI-b2e39629-9
0.307

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

DAR-DIA-fb20be43-12
0.307

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NS(=O)(=O)c1ccc2cccc(NC(=O)C3CCN(C(=O)CCl)CC3)c2c1

MAK-UNK-69bf97dd-4
0.304

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CC(=O)NCCc1ccnc2c(CCNS(C)(=O)=O)cc(C#N)cc12

ROB-UNI-b2e39629-10
0.303

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COc1ccc2[nH]cc(CCNC(C)=O)c2c1

JOH-MSK-35a8745a-1
0.300

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CC(=O)NCCc1c[nH]c2c(C(=O)O)cc(F)cc12

MAK-UNK-be5ffcbc-9
0.300

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COc1ccc2[nH]cc(CCNC(C)=O)c2c1

MAR-UCB-195bc32d-21
0.300

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COc1ccc2[nH]cc(CCNC(C)=O)c2c1

ALE-ACE-2610ee4d-1
0.300

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CC(=O)N1CCN(Cc2ccc3cc(S(N)(=O)=O)ccc3c2Br)C[C@@H](c2cccnc2)C1

KEI-UNI-85a52787-2
0.298

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NS(=O)(=O)c1ccc2cccc(CN3CC4CC3CN4C(=O)CCl)c2c1

MAK-UNK-bae89c02-3
0.297

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CC(=O)NCCc1c[nH]c2ccc(C#N)cc12

MAT-GIT-deadff56-1
0.296

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CC(=O)NCCc1c[nH]c2ccc(C#N)cc12

DUN-NEW-f8ce3686-12
0.296

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CC(=O)NCCc1c[nH]c2ccc(C#N)cc12

JOH-MEM-4bb7e4cc-1
0.296

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COC(=O)c1ccc(S(N)(=O)=O)cc1CN

LIZ-THE-d3ff4653-2
0.296

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CC(=O)NCCc1cn(C)c2cc(C(C)NC(=O)CCl)ccc12

TAM-UNI-d1c3dd9f-23
0.295

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CC(=O)NCCc1c[nH]c2c(CCNS(C)(=O)=O)cc(C)cc12

HAN-NEW-5f56c3bc-2
0.294

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COc1[o+]cc(CCNS(C)(=O)=O)c2cc(S(N)(=O)=O)ccc12

ASH-UNK-40b46b30-6
0.294

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CC(=O)NCCc1c[nH]c2c(OCc3ccccc3)cc(F)cc12

NAU-LAT-81109c57-5
0.293

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COc1c(O)cc2[nH]cc(CCNC(C)=O)c2c1O

JOH-MEM-5e386bbd-8
0.293

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CC(=O)NCCc1ccccc1

ANT-DIA-b7f58f21-4
0.292

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CC(=O)NCCc1c[nH]c2c(Nc3ccc(NC(C)=O)cc3)cc(F)cc12

GAB-REV-4a4e2ff3-14
0.292

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

PAT-UNK-b2d83456-4
0.292

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CC(=O)NCCc1c[nH]c2c(CCNS(C)(=O)=O)cc(F)cc12

SIM-DEM-265738e1-1
0.291

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CC(=O)NCCc1c[nH]c2c(CCNS(C)(=O)=O)cc(F)cc12

TAM-UNI-c140e31a-15
0.291

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CC(=O)NCCc1c[nH]c2c(CCNS(C)(=O)=O)cc(F)cc12

ELE-IMP-dfb36048-1
0.291

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CC(=O)NCCc1c[nH]c2c(CCNS(C)(=O)=O)cc(F)cc12

SAM-UNK-903735bd-2
0.291

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CC(=O)NCCc1c[nH]c2c(CCNS(C)(=O)=O)cc(Cl)cc12

BEN-DND-362d364a-8
0.291

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CC(=O)NCCc1c[nH]c2c(CCNS(C)(=O)=O)cc(Cl)cc12

ROB-UNI-b2e39629-4
0.291

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CC(=O)NCCc1c[nH]c2c(CCNS(C)(=O)=O)cc(F)cc12

PET-SGC-f818f65b-1
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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CC(=O)NCCc1cn(C)c2c(C(C)NC(=O)CCl)cccc12

TAM-UNI-d1c3dd9f-24
0.287

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CC(=O)NCCc1c[nH]c2c1cc(Cl)c1cc(CCCC(=N)N)sc12

JOH-CHE-3504ac3d-2
0.287

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NS(=O)(=O)c1ccc2c(CN3CC4CC3CN4C(=O)CCl)cc(Cl)cc2c1

DAR-DIA-3e9bbd81-10
0.287

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CC(=O)NCCc1c[nH]c2c(NCc3ccccc3C#N)cc(F)cc12

GAB-REV-4a4e2ff3-13
0.286

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CC(=O)NCCc1c[nH]c2c(CN3CCC(O)CC3)cccc12

DUN-NEW-f8ce3686-11
0.286

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CC(=O)NCCc1c[nH]c2c(Nc3ccc4ncccc4c3)cc(F)cc12

GAB-REV-4a4e2ff3-11
0.284

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NS(=O)(=O)c1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1

MAT-POS-90fd5f68-29
0.283

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

SIM-DEM-5935bd74-2
0.282

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CC(=O)N1CCN(Cc2ccc3cc(S(N)(=O)=O)ccc3c2C)C[C@@H](c2cccnc2)C1

KEI-UNI-85a52787-3
0.280

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CC(=O)NCCc1c[nH]c2c(Nc3nc4ccccc4o3)cc(F)cc12

GAB-REV-4a4e2ff3-18
0.280

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CC(=O)NCCc1cn(C)c2c(CN3CCN(C(=O)CCl)CC3)cccc12

TAM-UNI-d1c3dd9f-20
0.280

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CC(=O)NCCc1c[nH]c2c(N3CCCC3C(N)=O)cccc12

TAM-UNI-c140e31a-16
0.280

View
CC(=O)NCCc1c[nH]c2c(Oc3ccc4ncccc4c3)cc(F)cc12

GAB-REV-4a4e2ff3-7
0.279

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CS(=O)(=O)NCCn1ccc2cc(S(N)(=O)=O)ccc21

SIM-DEM-5935bd74-7
0.278

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CS(=O)(=O)NCCc1ccc2ccc(S(N)(=O)=O)cc2c1

PET-SGC-85e821e4-1
0.278

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CC(=O)NCCc1c[nH]c2c(NC(=O)Nc3cccnc3)cc(F)cc12

ASH-UNK-40b46b30-7
0.278

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CC(=O)N1CCN(Cc2ccc3cc(S(N)(=O)=O)ccc3c2F)C[C@@H](c2cccnc2)C1

KEI-UNI-85a52787-1
0.278

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CC(=O)NCCS(=O)(=O)c1ccc2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1

MIC-UNK-4fbd4db9-1
0.277

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CC(=O)NCCc1c[nH]c2c(CNc3cc4ccccc4[nH]3)cc(F)cc12

GAB-REV-4a4e2ff3-15
0.276

View
COc1ccc2c(c1)c(CCNC(C)=O)cn2C1OC(C(=O)O)C(O)C(O)C1O

JOH-MEM-5e386bbd-3
0.276

View
N#Cc1cc(CN2CC3CC2CN3C(=O)CCl)c2ccc(S(N)(=O)=O)cc2c1

DAR-DIA-3e9bbd81-9
0.276

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CC(=O)NCCc1cn(CC(=O)Cc2cccnc2)c2c(CCNS(C)(=O)=O)cccc12

DUN-NEW-f8ce3686-5
0.275

View
CC(=O)NCCc1c[nH]c2ccc(C#N)c(Cl)c12

MAT-GIT-deadff56-2
0.274

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CC(=O)NCCc1cn(C)c2cc(CN3CCN(C(=O)CCl)CC3)ccc12

TAM-UNI-d1c3dd9f-19
0.274

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

JAN-GHE-6413aaf8-5
0.274

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

DUN-NEW-f8ce3686-24
0.274

View
NS(=O)(=O)c1ccc2cccc(Cn3cc(-c4cccnc4)c(NC(=O)CCl)nc3=O)c2c1

NIM-UNI-7ba87d62-1
0.274

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CCn1cc(CCNC(C)=O)c2cc(C#N)cc(CCNS(C)(=O)=O)c21

ROB-UNI-b2e39629-5
0.272

View
CC(=O)NCCc1c[nH]c2ccc(NC(=O)c3cncnc3)cc12

MAR-TRE-c317dd82-56
0.272

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CC(=O)NCCc1c[nH]c2c(C(C)NC(C)=O)cc(Cl)cc12

ROB-UNI-b2e39629-6
0.271

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

SAD-SAT-1f400d17-7
0.270

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CC(=O)NCCc1c[nH]c2c(-c3cccc(-c4ccn[nH]4)c3)cc(F)cc12

GAB-REV-4a4e2ff3-5
0.270

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CC(=O)NCCc1c[nH]c2c(CN3CC4CC3CN4C(=O)CCl)cccc12

MAK-UNK-ec98eaf6-47
0.270

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

HEI-REL-0c990a45-4
0.270

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NS(=O)(=O)c1cccc(CCNC(=O)Nc2cccnc2)c1

SAD-SAT-135344c3-10
0.270

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CC(=O)NCCc1c[nH]c2c(NCc3nc4ccccc4o3)cc(F)cc12

GAB-REV-4a4e2ff3-16
0.269

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CCNc1ccc(C#N)c2ccc(S(N)(=O)=O)cc12

PET-SGC-6062269a-1
0.269

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CC(=O)NCCc1cn(CC(=O)N2CCOCC2)c2ccccc12

DUN-NEW-f8ce3686-13
0.269

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

WIL-LEE-23e8b574-3
0.268

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

MAR-TRE-6a44bbf2-73
0.268

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

SAD-SAT-65574d3f-2
0.268

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CC(=O)NCCc1c[nH]c2c(NCc3ncccn3)cc(F)cc12

GAB-REV-4a4e2ff3-21
0.266

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Discussion:

Contributor: Simon Wheeler, De Montfort University - Mon, 27 Apr 2020 12:17:26 +0000