Molecule Details

NIM-UNI-7ba87d62-4 View Submission
O=C(CCl)Nc1nc(=O)n(Cc2ccsc2)cc1-c1cccnc1
Molecular Properties
SMILES:
O=C(CCl)Nc1nc(=O)n(Cc2ccsc2)cc1-c1cccnc1
MW: 360.826
Fraction sp3: 0.12
HBA: 6
HBD: 1
Rotatable Bonds: 5
TPSA: 76.88
cLogP: 2.5924
Covalent Warhead: ✔️
Covalent Fragment: ✔️

Filter82_pyridinium

O=C(CCl)N1CCN(Cc2ccsc2)CC1

LON-WEI-8f408cad-7

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O=C(CC1CCCCC1)Nc1cccnc1

ALE-HEI-f28a35b5-9

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

MED-COV-4280ac29-15

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

JOH-UNI-27ac80fd-23

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O=C(CCl)N1CCN(Cc2cccc3ccccc23)CC1

MED-COV-4280ac29-31

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

AAR-POS-0daf6b7e-2

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O=C(CCl)Nc1nc(=O)n(Cc2ccccc2)cc1-c1cccnc1

MED-COV-4280ac29-28
0.733

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O=C(CCl)Nc1nc(=O)n(Cc2cccc(Cl)c2)cc1-c1cccnc1

MED-COV-4280ac29-3
0.696

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O=C(CCl)Nc1nc(=O)n(Cc2ccc(Br)s2)cc1-c1cccnc1

NIM-UNI-7ba87d62-5
0.654

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O=C(CCl)Nc1nc(=O)n(Cc2ccccc2Cl)cc1-c1cccnc1

NIM-UNI-7ba87d62-3
0.646

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Cc1ccccc1Cn1cc(-c2cccnc2)c(NC(=O)CCl)nc1=O

NIM-UNI-7ba87d62-2
0.627

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

NIM-UNI-7ba87d62-1
0.536

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O=C(Cc1ccsc1)Nc1cccnc1

DAR-DIA-842b4336-10
0.349

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O=C(Nc1cccnc1)NC1CCN(Cc2ccsc2)CC1

MAK-UNK-009ebe36-10
0.337

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O=C(CCl)Nc1cccnc1

MAK-UNK-ca11b4f7-1
0.312

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CN(C)c1ccc(N(Cc2ccsc2)C(=O)Cc2cccnc2)cc1

PET-UNK-55f647aa-3
0.296

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c1cncc(-c2nc(N3CCN(Cc4ccsc4)CC3)c3ccccc3n2)c1

JAR-KUA-8c13982c-7
0.295

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O=C(CCl)Nc1ccsc1

SAD-SAT-6b5a89f0-10
0.293

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Cc1ccncc1NC(=O)Cc1ccsc1

MIH-UNI-6b9ca91a-1
0.292

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O=C(Nc1cccnc1)Nc1ccsc1

DAR-DIA-842b4336-1
0.286

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O=C(CCl)N1CCN(S(=O)(=O)c2ccccc2-c2cccnc2)CC1

PEI-IMP-ca0b2813-4
0.283

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O=C(CCl)N1CCN(Cc2ccsc2)CC1

MAK-UNK-212f693e-8
0.282

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O=C(CCl)N1CCN(Cc2ccsc2)CC1

AAR-POS-0daf6b7e-13
0.282

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O=C(CCl)N1CCN(Cc2ccsc2)CC1

LON-WEI-8f408cad-7
0.282

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O=C(Nc1ccc(N(Cc2ccsc2)C(=O)Cc2cccnc2)cc1)c1ccccc1

RUT-UNI-630c5802-2
0.282

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O=C(CCl)N1CC2CC1CN2Cc1ccsc1

MAK-UNK-3f402c2b-22
0.275

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O=C(CCl)N1CCOc2cccc(-c3cccnc3)c21

TIM-UNK-6bd61028-2
0.273

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O=C(Cn1nnc2ccccc21)N(Cc1ccsc1)c1cccnc1

RAL-THA-4a5dabff-3
0.271

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O=C(NCc1cccnc1)[C@H]1CCC[C@H]1c1ccsc1

ANT-DIA-045cfdc4-5
0.267

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CNc1nc(CN2CCN(C(=O)CCl)CC2)ncc1-c1ccsc1

MAK-UNK-e4a48a85-23
0.264

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Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nc(-c2cccnc2)cs1

JOH-UNI-bfb4c0fd-1
0.264

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CNCc1cc(-c2ccccc2F)n(Cc2ccsc2)c1

MAK-UNK-0955449e-8
0.263

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O=c1c(-c2cccnc2)cc2cc(F)c(Cl)cc2n1-c1ccccc1

RAI-NOV-c18e0037-5
0.262

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Cn1cc(NC(=O)NCCc2ccsc2)c2ccccc2c1=O

LON-WEI-5e7d1b3e-31
0.262

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Cn1cc(NC(=O)NCCc2ccsc2)c2ccccc2c1=O

MAT-POS-2492181e-5
0.262

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Cn1cc(NC(=O)NCCc2ccsc2)c2ccccc2c1=O

LON-WEI-4d77710c-31
0.262

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O=C(Cl)N1CCN(Cc2ccsc2)CC1

MAK-UNK-212f693e-6
0.262

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O=C(CCl)N1CCN(Cc2cccnc2)CC1

DRR-IMP-38dce17f-4
0.261

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O=C(NCc1cnn(C(=O)CCl)c1)c1cccnc1

MAK-UNK-10dfa458-35
0.260

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CCC(=O)Nc1ccc(N(Cc2ccsc2)C(=O)Cn2cncc2-c2ccccc2)cc1

RAL-THA-d07c7800-4
0.259

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O=C(Nc1cccnc1)Nc1csc(Cl)c1

MAK-UNK-d1e89583-7
0.258

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C[C@@H](C(=O)Nc1cccnc1)N(c1ccc(Cl)cc1)S(C)(=O)=O

MAR-TRE-67513f76-32
0.258

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CC(C(=O)Nc1cccnc1)N(c1ccc(Cl)cc1)S(C)(=O)=O

KEI-TRE-d5e2018a-99
0.258

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O=C(CCl)N1CCN(S(=O)(=O)c2ccc(-c3cccnc3)s2)CC1

NIM-UNI-05f93fcc-6
0.257

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O=C(Cc1cncc(Cl)c1)Nc1cccnc1

DAR-DIA-23aa0b97-16
0.256

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CCn1cc(C)c(C(=O)O)c1CC(=O)Nc1cccnc1

MAR-TRE-9c797165-94
0.255

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Cc1ccncc1NC(=O)CCl

MAK-UNK-6ca90168-26
0.253

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CC(=O)C1CCN(Cc2ccsc2)CC1

MAK-UNK-212f693e-15
0.253

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

MAK-UNK-10dfa458-1
0.253

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O=C(Cc1cccc(Cl)c1)Nc1cccnc1

EDG-MED-0da5ad92-2
0.253

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Cn1cc(CC(=O)Nc2cccnc2)cn1

DAR-DIA-842b4336-11
0.253

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O=c1c(-c2cccnc2)coc2ccccc12

KTA-UNK-ec872bc6-5
0.253

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O=C(NCc1cc(Cl)cs1)Nc1cccnc1

MAK-UNK-d1e89583-9
0.253

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O=C(Cn1cnc(-c2ccc(Cl)cc2)cc1=O)Nc1cccnc1

MAR-TRE-3e4e6814-65
0.252

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Cc1ccc(Cl)cc1N(C(C)C(=O)Nc1cccnc1)S(C)(=O)=O

KEI-TRE-d5e2018a-76
0.252

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O=C(Nc1ccc(Cn2cc(CF)nn2)cc1)Nc1cccnc1

WIL-UNI-5578df48-16
0.252

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O=S(=O)(NCCc1ccccc1)C1CN(Cc2ccsc2)CCC1O

MAK-UNK-31051d4e-6
0.252

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O=S(=O)(NCCc1ccccc1)C1CC(O)CCN1Cc1ccsc1

MAK-UNK-31051d4e-5
0.252

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CCC(=O)Nc1ccc(N(Cc2ccsc2)C(=O)Cn2ccnc2)cc1

RAL-THA-d07c7800-6
0.252

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O=C(Nc1cn[nH]c1)Nc1cccc(-c2cccnc2)c1

CAS-DEP-167c18e3-4
0.250

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CCc1ccc(N(C(C)C(=O)Nc2cccnc2)S(C)(=O)=O)cc1

KEI-TRE-d5e2018a-69
0.250

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O=C(Cc1ccc(Cl)cc1)Nc1cccnc1

MAK-UNK-a7b37c5e-4
0.250

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O=C(c1ccc(Cn2cc(-c3cccc(Br)c3)c(=O)n(-c3cccnc3)c2=O)cc1)N1CCOCC1

NIM-UNI-534877e5-2
0.250

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O=c1c(-c2cccnc2)c[nH]cc1-c1ccccn1

ROM-UNK-ef52a3c9-1
0.250

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O=C(NCC(=O)N1CCN(Cc2ccccc2)CC1)Nc1cccnc1

MAK-UNK-009ebe36-8
0.250

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CC(=O)N1CCN(Cc2ccsc2)CC1

MAK-UNK-6435e6c2-3
0.250

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O=C(CCl)N1CC2CC1CC2c1nc(-c2cccnc2)nc2ccccc12

MAK-UNK-5d2caa6f-11
0.248

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O=C(Cc1csc(NC(=O)c2ccsc2)n1)Nc1cccnc1

MAR-TRE-4b834d9a-59
0.248

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Nn1c(Cc2ccc(NC(=O)Nc3cccnc3)cc2)n[nH]c1=O

WIL-UNI-5578df48-18
0.248

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O=C(C[S+]([O-])CC(=O)Nc1cccnc1)Nc1ccc(Cl)cc1

MAR-TRE-7f7bb9f0-74
0.247

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CCn1cc(-c2cccc(Cl)c2)c(=O)n(-c2cccnc2)c1=O

PET-UNK-94460c07-6
0.245

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Cc1cn(C)c(CC(=O)Nc2cccnc2)c1C(=O)O

MAR-TRE-67513f76-13
0.245

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c1cn(Cc2ccsc2)c(-c2c[nH]cn2)n1

MAT-POS-ea426761-50
0.245

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O=C(NCc1sccc1Cl)Nc1cccnc1

MAK-UNK-d1e89583-5
0.245

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O=C(CCl)N1CCC(Cc2ccsc2)CC1

MAK-UNK-212f693e-32
0.244

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O=C(NCCBr)Nc1cccnc1

ALE-HEI-f28a35b5-15
0.244

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O=C(Nc1ccccn1)[C@H]1CN(C(=O)CCl)CCN1S(=O)(=O)c1ccsc1

DAN-MCD-0fb4364c-1
0.243

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COc1ccc(CN2CC(C(=O)Nc3cccnc3)CC2=O)cc1

MAR-TRE-2fd8122f-64
0.243

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CCOC(=O)CC(=O)CSc1nc(-c2cccnc2)ccc1C#N

MAR-TRE-a3327163-5
0.243

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O=C(CCl)N1CCN(Cc2cnc(Cc3ccsc3)s2)CC1

MAK-UNK-e4a48a85-21
0.243

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NS(=O)(=O)c1cnn(CC(=O)Nc2cccnc2)c1

MAR-TRE-2fd8122f-78
0.242

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O=C(NCc1cscc1Cl)Nc1cccnc1

MAK-UNK-d1e89583-3
0.242

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O=C(Nc1cccnc1)Nc1ccsc1Cl

MAK-UNK-d1e89583-2
0.242

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CC(=O)Nc1c(C)ccnc1NC(=O)CCl

RAF-SAT-b3ff87a1-4
0.241

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CCC(=O)N1CCN(Cc2ccsc2)CC1

MAK-UNK-212f693e-7
0.241

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N#Cc1ccncc1NC(=O)CCl

MAK-UNK-6ca90168-29
0.241

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Cc1nc(CN2CCN(C(=O)CCl)CC2)c(CCCc2ccsc2)c(=O)[nH]1

MAK-UNK-e4a48a85-25
0.241

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Cn1c(C(=O)CCl)nc(Cc2cccc(Cl)c2)c1NC(=O)c1cccnc1

DAR-DIA-bd041b9b-19
0.241

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O=C(Nc1ccccc1CS(=O)(=O)F)NC(Cc1cccnc1)C(=O)CCl

JIA-UNI-12b1f9ae-2
0.241

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O=S(=O)(Cc1cc(O)cc(Cl)c1)Nc1cccnc1

AGN-NEW-891393a6-3
0.240

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O=C(Nc1cccnc1)C1CCN(C(=O)CCl)CC1

LON-WEI-120e5cf5-11
0.240

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O=C(Nc1ccccc1OC1CCN(Cc2ccsc2)CC1)C1CCN(C(=O)CCl)CC1

MAK-UNK-a7992eb3-1
0.239

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O=C(Cc1cccc(Cl)c1)Nc1cnccn1

JAN-GHE-5a013bed-8
0.239

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O=C(Nc1cccnc1)Nc1cc(O)cc(Cl)c1

WAR-XCH-eb7b662f-4
0.239

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O=C(Nc1cccnc1)Nc1cc(Cl)cc(Cl)c1

WAR-XCH-eb7b662f-3
0.239

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O=C(Nc1cccnc1)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O

KEI-TRE-d5e2018a-83
0.239

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Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1

JOH-UNI-114aab7b-1
0.238

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Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1

SER-UNI-400afb01-2
0.238

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CCC(C(=O)Nc1cccnc1)N(c1cccc(Cl)c1)S(C)(=O)=O

KEI-TRE-d5e2018a-16
0.238

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O=C(CC(=O)Nc1cccnc1)Nc1cccnc1

MAR-TRE-67513f76-81
0.237

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CCC(=O)Nc1ccc(N(Cc2ccsc2)C(=O)Cn2cc(-c3ccccc3)nn2)cc1

RAL-THA-d07c7800-2
0.237

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N#Cc1ncc(NC(=O)CCl)c(NC(=O)CCl)n1

MAK-UNK-72659d64-9
0.236

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N#CC(=O)N1CCN(Cc2ccsc2)CC1

MAK-UNK-10dfa458-20
0.236

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O=C(Nc1cccnc1)Nc1cncc(Cl)c1

DAR-DIA-23aa0b97-15
0.236

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N#Cc1cn(CC(=O)Nc2cccnc2)c(=O)[nH]c1=O

MAR-TRE-2fd8122f-68
0.235

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CC(NC(=O)c1cncnc1)c1nc(-c2cccnc2)cs1

MAR-TRE-a9136c7b-82
0.235

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Discussion:

Contributor: Nimesh Mistry, University of Leeds - Thu, 02 Apr 2020 15:39:17 +0000