Molecule Details

NIM-UNI-7ba87d62-5 View Submission
O=C(CCl)Nc1nc(=O)n(Cc2ccc(Br)s2)cc1-c1cccnc1
Molecular Properties
SMILES:
O=C(CCl)Nc1nc(=O)n(Cc2ccc(Br)s2)cc1-c1cccnc1
MW: 439.722
Fraction sp3: 0.12
HBA: 6
HBD: 1
Rotatable Bonds: 5
TPSA: 76.88
cLogP: 3.3549
Covalent Warhead: ✔️
Covalent Fragment: ✔️

Filter9_metal

Filter82_pyridinium

aryl bromide

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
0.667

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O=C(CCl)Nc1nc(=O)n(Cc2ccsc2)cc1-c1cccnc1

NIM-UNI-7ba87d62-4
0.654

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

MED-COV-4280ac29-3
0.634

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

NIM-UNI-7ba87d62-3
0.627

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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(CCl)Nc1cccnc1

MAK-UNK-ca11b4f7-1
0.312

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CC1CN(C(=O)CCl)CCN1Cc1ccc(Br)s1

JOH-UNI-27ac80fd-28
0.308

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O=C(CCl)N1CCN(Cc2ccc(Br)s2)C(c2cnc[nH]2)C1

SAL-INS-1c7a5a55-12
0.304

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

JOH-UNI-27ac80fd-23
0.291

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

AAR-POS-0daf6b7e-12
0.291

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

TIM-UNK-6bd61028-2
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(Cc2ccc(Br)s2)C(c2ccccc2)C1

SAL-INS-1c7a5a55-11
0.280

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Cn1c(=O)c2c(ncn2CC(=O)Nc2cccnc2)n(C)c1=O

MAR-TRE-9c797165-60
0.273

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O=C(Cn1ccc2c(cnc3ccnn32)c1=O)Nc1cccnc1

MAR-TRE-7f7bb9f0-50
0.271

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

NIM-UNI-05f93fcc-6
0.270

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O=C(CCl)N1CC2CC1CN2Cc1ccc(Br)s1

MAK-UNK-3f402c2b-21
0.269

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O=C(Cc1ccc(Cl)s1)Nc1cccnc1

DAR-DIA-842b4336-13
0.267

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Cc1ccc(CC(=O)Nc2cccnc2)s1

DAR-DIA-842b4336-12
0.267

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CC1CN(Cc2ccc(Br)s2)CCN1C(=O)CCl

JOH-UNI-27ac80fd-29
0.266

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

MAR-TRE-3e4e6814-65
0.265

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O=C(CN1C(=O)COc2ccc(Cl)cc21)Nc1cccnc1

MAR-TRE-7f7bb9f0-84
0.264

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O=C(CN1C(=O)COc2ccc(Cl)cc21)Nc1cccnc1

KEI-TRE-d5e2018a-6
0.264

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O=C(CN1C(=O)COc2ccc(Cl)cc21)Nc1cccnc1

MAR-TRE-2fd8122f-9
0.264

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

RAI-NOV-c18e0037-5
0.262

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

NIM-UNI-534877e5-2
0.261

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N#Cc1ccc(CC(=O)Nc2cccnc2)s1

DAR-DIA-842b4336-14
0.258

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

WIL-UNI-5578df48-16
0.252

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Cc1nc2n(c(=O)c1C)[C@H](CC(=O)Nc1cccnc1)CS2

MAR-TRE-7f7bb9f0-53
0.252

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

ROM-UNK-ef52a3c9-1
0.250

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

CAS-DEP-167c18e3-4
0.250

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

KEI-TRE-d5e2018a-83
0.250

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

MAR-TRE-3e4e6814-66
0.250

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CC(=O)NCCc1cn(CC(=O)Nc2cccnc2)c2ccccc12

DUN-NEW-f8ce3686-8
0.248

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

MAR-TRE-2fd8122f-68
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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O=C(Nc1cccnc1)Nc1ccc(Cl)s1

DAR-DIA-842b4336-4
0.247

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

JOH-UNI-27ac80fd-24
0.247

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O=C(CCl)N1CCN(Cc2cccnc2)CC1

DRR-IMP-38dce17f-4
0.247

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Cn1c(=O)c2c(ncn2CCCC(=O)Nc2cccnc2)n(C)c1=O

MAR-TRE-2fd8122f-62
0.245

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

PET-UNK-94460c07-6
0.245

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Cn1c(=O)c2ccn(CC(=O)Nc3cccnc3)c2n(C)c1=O

MAR-TRE-9c797165-21
0.245

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

MAR-TRE-67513f76-32
0.245

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

KEI-TRE-d5e2018a-99
0.245

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Cc1cn2c(-c3cccnc3)c(-c3ccc(F)cc3)nc2s1

ALV-UNI-7ff1a6f9-43
0.245

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O=C(NCCBr)Nc1cccnc1

ALE-HEI-f28a35b5-15
0.244

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O=C(CCCBr)Nc1cccnc1

ALE-HEI-f28a35b5-14
0.244

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

JOH-UNI-bfb4c0fd-1
0.244

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O=C(CCN1C(=O)/C(=C\c2ccco2)SC1=S)Nc1cccnc1

MAR-TRE-9c797165-31
0.243

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O=C(Cc1csc(NC(=O)c2ccc(Br)o2)n1)Nc1cccnc1

MAR-TRE-2fd8122f-23
0.243

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O=C(CCl)N1CCO[C@H](c2ccc(F)cc2)[C@@H]1Nc1cccnc1

FOC-CAS-e3a94da8-1
0.243

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NS(=O)(=O)c1ccc2sc(CC3=C(C(=O)Nc4cccnc4)N(C(=O)CCl)Cc4ccccc43)cc2c1

GER-FIO-88d97d8c-2
0.242

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

MAR-TRE-9c797165-94
0.242

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

MAR-TRE-2fd8122f-78
0.242

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O=C(Cc1cncc(Cl)c1)Nc1cccnc1

DAR-DIA-23aa0b97-16
0.242

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

RAF-SAT-b3ff87a1-4
0.241

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CS(=O)(=O)NCCc1cccc2ccn(CC(=O)Nc3cccnc3)c12

DUN-NEW-f8ce3686-4
0.241

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O=C(NCc1ccc(S(=O)(=O)N2CCOCC2)s1)Nc1cccnc1

MAK-UNK-009ebe36-4
0.241

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O=C(NCc1ccc(S(=O)(=O)N2CCCCC2)s1)Nc1cccnc1

MAK-UNK-009ebe36-5
0.241

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Cn1cc([C@H]2CNC[C@H]2C(=O)NCCC(=O)Nc2cccnc2)cn1

MAR-TRE-7f7bb9f0-15
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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Cn1c(=O)c(=O)n(C)c2cc(S(=O)(=O)CCC(=O)Nc3cccnc3)ccc21

MAR-TRE-d0525fbf-33
0.241

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O=C(CN1C(=O)COc2ccccc21)Nc1cccnc1

MAR-TRE-4b834d9a-45
0.240

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O=C(CN1C(=O)COc2ccccc21)Nc1cccnc1

KEI-TRE-d5e2018a-37
0.240

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CC1Oc2ccccc2N(CC(=O)Nc2cccnc2)C1=O

MAR-TRE-2fd8122f-49
0.240

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O=C(CN1C(=O)COc2ccccc21)Nc1cccnc1

MAR-TRE-2fd8122f-91
0.240

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O=C(Cc1cccc(Cl)c1)Nc1cncc2cccc(Br)c12

MIC-UNK-51049f1a-6
0.240

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O=C(NCc1cc(Cl)cs1)Nc1cccnc1

MAK-UNK-d1e89583-9
0.240

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Cc1c(-c2cccnc2)cn(-c2cccc(Cl)c2)c(=O)c1-c1cncc2ccccc12

DAR-DIA-5d6f1b43-33
0.239

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Cn1cc(CC(=O)Nc2cccnc2)cn1

DAR-DIA-842b4336-11
0.239

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O=c1c(-c2cccnc2)coc2ccccc12

KTA-UNK-ec872bc6-5
0.239

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O=C(Cc1cccc(Cl)c1)Nc1cccnc1

EDG-MED-0da5ad92-2
0.239

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O=C(Nc1cccnc1)Nc1nc(Cl)co1

DAR-DIA-842b4336-8
0.239

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

WAR-XCH-eb7b662f-3
0.239

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N[C@@H](C(=O)NCCC(=O)Nc1cccnc1)C1CCOCC1

MAR-TRE-7f7bb9f0-82
0.238

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Cc1ccncc1NC(=O)CCl

MAK-UNK-6ca90168-26
0.238

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CNC(=O)CN1CC(C(=O)Nc2cncc3cccc(Br)c23)c2cc(Cl)ccc2C1=O

MIC-UNK-51049f1a-2
0.238

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Cc1c(Br)c([N+](=O)[O-])nn1CC(=O)Nc1cccnc1

KEI-TRE-d5e2018a-45
0.238

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

MAR-TRE-67513f76-81
0.237

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

MAK-UNK-5d2caa6f-11
0.237

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Cc1cc(Cl)cc(NC(=O)Nc2cccnc2)c1

WAR-XCH-eb7b662f-5
0.237

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O=C(NCCc1ccc(S(=O)(=O)N2CCCCC2)s1)Nc1cccnc1

MAK-UNK-009ebe36-1
0.236

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O=C(CCN1C(=O)/C(=C\c2cccs2)SC1=S)Nc1cccnc1

MAR-TRE-b77b7921-78
0.236

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Cc1cc2c(=O)[nH]c(CSCC(=O)Nc3cccnc3)nc2s1

MAR-TRE-04c86cea-96
0.236

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

MAK-UNK-72659d64-9
0.236

View
O=C(Nc1cccnc1)Nc1cncc(Cl)c1

DAR-DIA-23aa0b97-15
0.236

View
O=C(Cc1ccc(Cl)cc1)Nc1cccnc1

MAK-UNK-a7b37c5e-4
0.236

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CC(C)Cn1cc(NC(=O)Nc2cccnc2)c2ccccc2c1=O

LON-WEI-5e7d1b3e-22
0.236

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O=C1CC(OCc2ccc(NC(=O)Nc3cccnc3)s2)N1

TRY-UNI-bbd40bb4-3
0.236

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CC(C)Cn1cc(NC(=O)Nc2cccnc2)c2ccccc2c1=O

LON-WEI-4d77710c-22
0.236

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O=C(CCc1nc2ncc(Br)cc2[nH]1)Nc1cccnc1

MAR-TRE-67513f76-97
0.236

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CC(=O)c1cn(CC(=O)Nc2cccnc2)c2ccccc12

KEI-TRE-d5e2018a-74
0.235

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

WIL-UNI-5578df48-18
0.235

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O=C(Cc1cccc(Cl)c1)Nc1noc2cnccc12

JIN-POS-6dc588a4-16
0.235

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N=C(N)c1cccc(N(C(=O)Nc2cccnc2)c2ccccc2)c1

EMI-TUK-a58865cc-1
0.235

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O=C(Nc1cccnc1)c1cc(Cl)ccc1-c1ccccc1

CHR-SOS-7098f804-14
0.235

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

MAK-UNK-10dfa458-35
0.235

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COc1ccc(-c2ccc(=O)n(CC(=O)Nc3cccnc3)n2)cc1

KEI-TRE-d5e2018a-67
0.234

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O=C(Cc1ccc(S(=O)(=O)N2CCOCC2)s1)Nc1cccnc1

MAR-TRE-2fd8122f-94
0.234

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Discussion:

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