Molecule Details

DOM-UNK-a98196c8-1 View Submission
NC(=O)c1nc(F)c[nH]c1=O
Molecular Properties
SMILES:
NC(=O)c1nc(F)c[nH]c1=O
MW: 157.03
Fraction sp3: 0.0
HBA: 3
HBD: 2
Rotatable Bonds: 1
TPSA: 88.84
cLogP: -0.99
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Mcule: MCULE-1334847750
MolPort: MolPort-004-768-381

α-Halogen substituted N-heterocycles

2-halopyridine

CC(C)(C)c1nc(O)c(C(N)=O)nc1F

JAS-UND-c13ee042-3
0.280

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CN(N)C(=O)c1nc(F)cnc1O

JAS-UND-c13ee042-5
0.264

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NC(=O)c1nc(F)c(C=O)nc1O

JAS-UND-c13ee042-4
0.260

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NC(=O)c1nc(Cl)cnc1O

JAS-UND-c13ee042-1
0.250

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NC(=O)c1nc(Br)cnc1O

JAS-UND-c13ee042-2
0.250

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NC(=O)c1nc(F)cnc1OCC(=O)N1CCC(C(=O)N2CCCCC2)CC1

JON-CHE-41f76505-2
0.237

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O=C(O)c1c[nH]c2c(F)c(F)c(F)cc2c1=O

DEN-EUR-293438d2-2
0.224

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NC(=O)C(CO)Nc1c[nH]nc1CCl

MAR-TRE-423310b6-73
0.224

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NC(=O)c1nc(F)cn(CC(=O)N2CCC(C(=O)N3CCCCC3)CC2)c1=O

JON-CHE-41f76505-1
0.224

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N#Cc1c[nH]c2cc(C(N)=O)c(F)cc12

ABI-SAT-aa268ad7-4
0.217

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Cn1cnnc1CNC(=O)Nc1cc(C(F)(F)F)c[nH]c1=O

JAG-UCB-ef2c0e8e-7
0.216

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NC(=O)CC(Nc1c[nH]nc1CCl)C(=O)O

MAR-TRE-423310b6-9
0.213

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NC(=O)c1nc(O)c2ccc(F)n2n1

MAN-SYN-45e45961-5
0.211

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NC(=O)NCC(Nc1c[nH]nc1CCl)C(=O)O

MAR-TRE-423310b6-16
0.206

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NC(=O)CCC(Nc1c[nH]nc1CCl)C(=O)O

MAR-TRE-423310b6-39
0.203

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COC(=O)C(CO)Nc1c[nH]nc1CCl

MAR-TRE-423310b6-57
0.200

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NC(=O)Cc1cncnc1

JOH-IMS-4b4cc7e6-3
0.196

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O=c1nn1

MAK-UNK-4b073b5c-5
0.194

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

SAN-PRS-c955de36-1
0.191

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CCOC(=O)C(CO)Nc1c[nH]nc1CCl

MAR-TRE-423310b6-88
0.190

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NC(=O)c1ncn([C@H]2O[C@@H](CO)[C@H](O)[C@H]2O)c1O

MAR-TRE-fffca54f-22
0.190

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O=C(O)C(CCl)Nc1c[nH]nc1CCl

MAR-TRE-423310b6-42
0.190

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CSc1c[nH]c(C#N)n1

MAK-UNK-7732b35b-7
0.188

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COc1c[nH]c(C#N)n1

MAK-UNK-7732b35b-5
0.188

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NC(=O)c1ccc2[nH]ccc2c1C(=O)Oc1cncc(F)c1

JON-UIO-56032f80-7
0.187

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O=C(O)C(CO)Nc1c[nH]nc1CCl

MAR-TRE-423310b6-72
0.186

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O=C(O)c1c[nH]c2cc(F)ccc2c1=O

DEN-EUR-293438d2-1
0.183

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O=C(Nc1ccc(-c2nnc[nH]2)cc1)c1cccc(F)c1F

RED-RED-10c9212c-4
0.181

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O=C(O)CC(Nc1c[nH]nc1CCl)C(=O)O

MAR-TRE-423310b6-7
0.180

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N#CC(CC(=O)C1N=CC(Cl)N1)C(N)=O

ABI-SAT-897caeb8-5
0.180

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CC(=O)OCCc1c[nH]c2ccc(F)cc12

SAN-PRS-3c4a6997-4
0.179

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NC(=O)CC(Nc1cncnc1)C(=O)O

MAR-TRE-85681e92-73
0.179

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N=C(S)c1ncc[nH]1

AAR-POS-5507155c-4
0.178

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N#Cc1nc(O)c[nH]1

MAK-UNK-7732b35b-3
0.178

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O=C(O)C(CCO)Nc1c[nH]nc1CCl

MAR-TRE-423310b6-36
0.177

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CS(=O)(=O)C1=NC=CC(O)N1

ABI-SAT-27442b71-2
0.176

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COC(=O)C(CCSC)Nc1c[nH]nc1CCl

MAR-TRE-423310b6-27
0.176

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CN1CCN(C(=O)Cc2c(F)[nH]c3ncncc23)CC1

SID-ELM-1f105489-4
0.176

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N#CC(F)C(N)=O

ASH-UNK-e28bb067-2
0.175

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O=C1CN=CN1

MAK-UNK-4b073b5c-8
0.175

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NC(=O)N1CCN(C(=O)C(O)(F)c2ccccn2)CC1

JON-UIO-066ce08b-2
0.175

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NC(=O)c1cc2c(s1)-c1ccccc1C(=O)C2

DOU-UNK-b5326f8f-11
0.175

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CS(=O)(=O)C1=NC=C(c2ccc(C(N)=O)cc2)CN1

ABI-SAT-27442b71-3
0.175

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NCc1ccc(C(N)=O)cc1

KEN-ILL-f8fa3277-1
0.174

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NC(CSCC(Nc1c[nH]nc1CCl)C(=O)O)C(=O)O

MAR-TRE-423310b6-31
0.174

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CCOC(=O)C(CCSC)Nc1c[nH]nc1CCl

MAR-TRE-423310b6-21
0.174

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NC(=O)NCC(Nc1cncnc1)C(=O)O

MAR-TRE-85681e92-88
0.172

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Cc1nnc(C(=O)NC(C)(C)c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2C)o1

KEI-TRE-fa9ada3e-16
0.172

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O=C(O)CCC(Nc1c[nH]nc1CCl)C(=O)O

MAR-TRE-423310b6-24
0.172

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C=CCC(Nc1c[nH]nc1CCl)C(=O)O

MAR-TRE-423310b6-29
0.172

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O=C(O)C(CS(=O)O)Nc1c[nH]nc1CCl

MAR-TRE-423310b6-45
0.172

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O=C(O)C(CS(=O)(=O)O)Nc1c[nH]nc1CCl

MAR-TRE-423310b6-82
0.172

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O=C(Cc1csc(-c2ccccc2F)n1)NCCc1c[nH]c2ccccc12

MAR-TRE-fd17a9b8-18
0.170

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NC(=O)c1nc(O)c2ccc(Cl)n2n1

MAN-SYN-45e45961-10
0.169

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NC(N)(O)c1cccc(C(=O)Oc2cncc(F)c2)c1

JON-UIO-d041ac75-9
0.169

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CCOC(=O)c1cc2c(=O)[nH]c(=O)n(CC)c2nc1C

MAT-POS-b5746674-135
0.169

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CCC(C)Oc1nc(C(N)=O)nn2c(F)ccc12

MAN-SYN-45e45961-4
0.169

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CC(=O)Nc1nnc(S(N)(=O)=O)s1

MAR-TRE-fffca54f-98
0.167

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Cc1nc(O)[nH]c1C(=O)N1CCCc2n[nH]cc21

RAF-POL-950dada1-8
0.167

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COC(=O)C(Nc1c[nH]nc1CCl)C(=O)OC

MAR-TRE-423310b6-26
0.167

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O=C(O)NC(=O)Cc1c[nH]c2ccc(F)cc12

ABI-SAT-30e287c1-2
0.167

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NCN(C(=O)CCl)c1ccc(F)cc1

MAK-UNK-e0fdfe28-1
0.167

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NC(=O)CSc1nc(SCC(N)=O)c2ccccc2n1

MAR-TRE-f5c2d31c-30
0.167

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O=C(Oc1cncc(C(F)(F)F)c1)c1cccc2[nH]ccc12

GIA-UNK-b9c616ea-1
0.167

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Cc1cc(C2(N3CCN(C(=O)CCl)CC3)CC(C(N)=O)C2)c[nH]c1=O

STU-CHA-545e7bd3-2
0.167

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O=C(O)C(Cc1c[nH]c2ccc(F)cc12)Nc1cncnc1

MAR-TRE-85681e92-60
0.167

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O=C(CSc1cc(C(F)(F)F)cc(-c2ccc(F)cc2)n1)Nc1cccnc1

KEI-TRE-d5e2018a-62
0.165

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CCc1nc(SCC(=O)Nc2ccc(F)cc2)[nH]c(=O)c1C#N

MAR-TRE-6c5ef77a-92
0.165

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Cc1cc(-c2ccc(CN3CCN(C(=O)C(F)(F)F)CC3)cc2F)ncn1

BEN-VAN-c986b20b-8
0.165

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

NAU-LAT-81109c57-8
0.164

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CC(O)C(O)C1CNc2nc(N)[nH]c(=O)c2N1

MAR-TRE-3724962b-17
0.164

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NC(=O)C1=NCC(C2=CS(=O)(=O)CN2)=N1

ABI-SAT-27442b71-4
0.164

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NC(=O)NC(NC(=O)Nc1cncnc1)C(=O)O

MAR-TRE-85681e92-71
0.164

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O=C(O)CN(CC(=O)O)c1cncnc1

MAR-TRE-85681e92-81
0.163

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NC(O)(O)c1[nH]cc2c(C(=O)Oc3cncc(Cl)c3)cccc12

JON-UIO-314afe9d-8
0.163

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CCc1nc(SC(C)C(=O)Nc2ccc(F)cc2)[nH]c(=O)c1C#N

MAR-TRE-6c5ef77a-86
0.163

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O=C(OCc1ccccc1Cl)c1n[nH]c(=O)c2ccccc12

UNK-UNK-2ede4078-31
0.162

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

AAR-POS-d2a4d1df-2
0.162

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O=C(O)CSCC(Nc1c[nH]nc1CCl)C(=O)O

MAR-TRE-423310b6-53
0.162

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COC(=O)CCC(Nc1c[nH]nc1CCl)C(=O)O

MAR-TRE-423310b6-56
0.162

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NC(=O)c1ncn([C@H]2O[C@@H](CO)[C@H](O)[C@H]2O)n1

MAR-TRE-fffca54f-44
0.161

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N#Cc1c[nH]c2cc(C(=O)O)c(F)cc12

ABI-SAT-aa268ad7-3
0.161

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CCOC(=O)c1csc(CC#N)n1

MAR-TRE-6c5ef77a-87
0.161

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NC(=O)c1ncn(C2OC(CO)C(O)C2O)n1

MAR-TRE-ebcc4ad6-11
0.161

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NC(=O)c1ncn(C2OC(CO)C(O)C2O)n1

KEI-TRE-fa9ada3e-17
0.161

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CC(C)(NC(=O)c1conc1CCl)C(=O)O

MAR-TRE-a78003aa-59
0.161

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O=C1COc2ccc(-c3csc(NC(=O)c4cncnc4)n3)cc2N1

MAR-TRE-a9136c7b-94
0.161

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O=C(CCC1CC(F)C(=O)N1)Cc1c[nH]c2ncncc12

LEO-EVO-0d2ed6fc-1
0.160

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NC(=O)c1cc(CNC(=O)C(=O)Nc2cc(F)ccc2F)on1

WIL-UNI-1faa9b10-37
0.160

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O=C(Cc1ccc2ccccc2c1)Nc1cc(C(F)(F)F)ccn1

ALV-UNI-7ff1a6f9-46
0.160

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O=C(Oc1cncc(F)c1)c1cccc2[nH]ccc12

JON-UIO-56032f80-3
0.160

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O=C(NS(=O)(=O)c1ccc(F)c(C(=O)O)c1F)c1cncnc1

MAR-TRE-a9136c7b-20
0.159

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O=C(Nc1nnc(-c2ccc(Br)s2)s1)c1ccc(F)cc1

DRA-CSI-57d71107-2
0.159

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O=C(O)c1cc(F)cc(S(=O)(=O)NC(=O)c2cncnc2)c1

MAR-TRE-8190bb11-29
0.159

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O=C(Nc1nnc(-c2ccc(Br)s2)s1)c1ccc(F)cc1

DRA-CSI-3ab97369-16
0.159

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COC(=O)C(Nc1c[nH]nc1CCl)C(C)C

MAR-TRE-423310b6-22
0.159

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CCOC(=O)c1nc(S(C)(=O)=O)ncc1Cl

LON-WEI-ff7b210a-5
0.159

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NC(=O)c1ccc(NCCOC2CNC2)cc1

KEN-ILL-f8fa3277-3
0.159

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NC(=O)CCNC(=O)c1conc1CCl

MAR-TRE-a78003aa-76
0.159

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CC(C)CC(Nc1cnc(CCl)[nH]1)C(N)=O

MAR-TRE-87acfbcc-11
0.159

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Discussion:

Contributor: Dominik - Tue, 06 Oct 2020 21:11:10 +0000