Molecule Details

JAS-UND-c13ee042-2 View Submission
NC(=O)c1nc(Br)cnc1O
Molecular Properties
SMILES:
NC(=O)c1nc(Br)cnc1O
MW: 218.01
Fraction sp3: 0.0
HBA: 4
HBD: 2
Rotatable Bonds: 1
TPSA: 89.1
cLogP: 0.0435999999999998
Covalent Warhead: ✗
Covalent Fragment: ✔️
Source
Mcule: MCULE-3952368631
MolPort: MolPort-023-332-377

α-Halogen substituted N-heterocycles

Filter9_metal

aryl bromide

2-halopyridine

halo-pyridine,_-diazoles_and_-triazoles

CC(=O)NC(CC(N)=O)C(=O)NCC#CBr

AAR-POS-d2a4d1df-43

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CC(=O)Nc1cnccc1C

MAK-UNK-6435e6c2-8

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O=C(Nc1ccccc1)Nc1cccnc1

AAR-POS-d2a4d1df-11

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NS(=O)(=O)c1ccc(Br)cc1

AAR-POS-d2a4d1df-15

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NC(=O)c1nc(Cl)cnc1O

JAS-UND-c13ee042-1
0.500

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

JAS-UND-c13ee042-5
0.314

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

JAS-UND-c13ee042-4
0.286

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

JAS-UND-c13ee042-3
0.280

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NC(=O)c1nc(F)c[nH]c1=O

DOM-UNK-a98196c8-1
0.250

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

MAN-SYN-45e45961-5
0.232

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

MAN-SYN-45e45961-10
0.232

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

MAR-TRE-fffca54f-22
0.230

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NCc1ccc(C(N)=O)cc1

KEN-ILL-f8fa3277-1
0.227

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NC(=O)NC(NC(N)=O)C(=O)c1nc(O)sc1CCl

MAR-TRE-aca67d11-58
0.224

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NCC1(C(=O)Nc2cc(Br)cnc2O)CCOCC1

MAR-TRE-7f7bb9f0-94
0.224

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NC(=O)Cc1cncnc1

JOH-IMS-4b4cc7e6-3
0.222

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NC[C@H]1CC[C@@H](C(=O)Nc2cc(Br)cnc2O)O1

MAR-TRE-9c797165-88
0.217

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O=C(Nc1cc(Br)cnc1O)[C@@H]1CCCN1

MAR-TRE-67513f76-46
0.215

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NC(=O)NCC(N)C(=O)c1nc(O)sc1CCl

MAR-TRE-aca67d11-52
0.213

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O=C(O)CC(Br)C(=O)c1nc(O)sc1CCl

MAR-TRE-aca67d11-37
0.211

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O=C(O)C(Br)C(Br)C(=O)c1nc(O)sc1CCl

MAR-TRE-aca67d11-71
0.207

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NC(=O)n1ccn(C(N)=O)c1=[Au+]Cl

MAR-TRE-d3c2bf0e-78
0.205

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Nc1ccc(C(=O)c2nc(O)sc2CCl)cn1

MAR-TRE-aca67d11-89
0.203

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Cc1ccc(C(=O)c2nc(O)sc2CCl)cn1

MAR-TRE-aca67d11-85
0.203

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

MAR-TRE-fffca54f-44
0.200

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CN[C@@H](C(=O)Nc1cc(Br)cnc1O)c1cnn(C)c1

MAR-TRE-7f7bb9f0-44
0.200

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

KEI-TRE-fa9ada3e-17
0.200

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O=C(c1cncc(Br)c1)c1nc(O)sc1CCl

MAR-TRE-aca67d11-86
0.200

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

MAR-TRE-ebcc4ad6-11
0.200

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CC(=O)NC(CC(N)=O)C(=O)c1nc(O)sc1CCl

MAR-TRE-aca67d11-25
0.200

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COCC1(C(=O)Nc2cc(Br)cnc2O)CCNCC1

MAR-TRE-9c797165-30
0.197

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NC(CC(C(=O)O)C(=O)c1nc(O)sc1CCl)C(=O)O

MAR-TRE-aca67d11-74
0.197

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COc1cc(Cc2cnc(N)nc2N)cc(OC)c1Br

MAR-TRE-3724962b-13
0.197

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

LON-WEI-ff7b210a-5
0.197

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N=C(N)Cc1ncncc1N

SUG-SAT-424020ef-2
0.196

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NCc1cncnc1

JOH-IMS-4b4cc7e6-1
0.195

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CC(C(=O)O)C(=O)c1nc(O)sc1CCl

MAR-TRE-aca67d11-27
0.193

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NC(=O)CCC(=O)c1nc(O)sc1CCl

MAR-TRE-aca67d11-77
0.193

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NC(=O)C(CO)n1ccn(C(CO)C(N)=O)c1=[Au+]Cl

MAR-TRE-d3c2bf0e-14
0.192

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N#CC(Cc1cccc(O)c1)C(=O)c1nc(O)sc1CCl

MAR-TRE-aca67d11-84
0.192

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O=C(O)c1ccc(O)cc1

GIA-UNK-a33ae3bd-1
0.190

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O=C(c1cnccn1)c1nc(O)sc1CCl

MAR-TRE-aca67d11-93
0.190

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

JON-CHE-41f76505-2
0.190

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O=C(O)C(O)C(O)C(=O)c1nc(O)sc1CCl

MAR-TRE-aca67d11-78
0.190

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CCC(C(=O)O)C(=O)c1nc(O)sc1CCl

MAR-TRE-aca67d11-53
0.190

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O=C(Cc1cccc(Cl)c1)Nc1c(O)ncc2ccccc12

JOH-UNI-6fede743-4
0.189

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O=C(CN1CCNCC1=O)Nc1cc(Br)cnc1O

MAR-TRE-9c797165-71
0.189

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NC(=O)c1ccc(CC(O)c2ncc3ccccc3n2)cc1

LIL-FNM-97d58b1d-1
0.188

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Cc1cnc(C(=O)c2nc(O)sc2CCl)cn1

MAR-TRE-aca67d11-70
0.188

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O=C(c1ccc(Cl)nc1)c1nc(O)sc1CCl

MAR-TRE-aca67d11-81
0.188

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O=C(O)CC(Cl)C(=O)c1nc(O)sc1CCl

MAR-TRE-aca67d11-38
0.186

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CCOC(=O)C(=O)c1nc(O)oc1CCl

MAR-TRE-8a25d817-88
0.186

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CCOC(=O)c1nc(NC(C)=O)c2ccc(Br)n2n1

MAN-SYN-45e45961-3
0.186

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Cc1ncc(CNC(=O)N(CCCl)N=O)c(N)n1

MAR-UCB-195bc32d-24
0.186

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N[C@H](C(=O)O)[C@H](O)c1ccc(O)c(O)c1

MAR-TRE-e86a56b5-20
0.185

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N[C@@H](C(=O)O)[C@@H](O)c1ccc(O)c(O)c1

MAR-TRE-fffca54f-61
0.185

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CSCc1cc(C(N)=O)c(CS)cc1C(N)=O

PHI-UNK-c3ab17cb-3
0.185

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NC(=O)Cc1nc(O)oc1CCl

MAR-TRE-8a25d817-59
0.185

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O=C(O)C(C(=O)c1nc(O)sc1CCl)c1ccccc1

MAR-TRE-aca67d11-10
0.185

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NC(CSCC(N)C(=O)c1nc(O)sc1CCl)C(=O)O

MAR-TRE-aca67d11-80
0.185

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CC(=O)OCC(=O)c1nc(O)oc1CCl

MAR-TRE-8a25d817-44
0.183

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CC(=O)N(CC(N)=O)c1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-92
0.183

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O=c1cn1

MAK-UNK-4b073b5c-1
0.182

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O=C(O)c1ccc(C(=O)c2nc(O)sc2CCl)cn1

MAR-TRE-aca67d11-83
0.182

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O=C(CF)Oc1cncc(Br)c1

JON-UIO-d041ac75-12
0.182

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O=C(c1cnc(Cl)c(Cl)c1)c1nc(O)sc1CCl

MAR-TRE-aca67d11-31
0.182

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COc1cc(C(=O)c2nc(O)sc2CCl)cc(OC)c1OC

MAR-TRE-aca67d11-39
0.182

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Nc1cc(Br)c(O)c(NC(=O)c2conc2CCl)c1

MAR-TRE-a78003aa-86
0.181

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O=C(NC(Cc1ccccn1)c1ccccn1)c1cncnc1

MAR-TRE-4f781e27-44
0.181

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Cc1nnc(O)c(CNC(=O)c2cncnc2)c1C

MAR-TRE-be9ff7d2-11
0.179

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CC[C@H](N)C(=O)Nc1cnc(OC)c(C(N)=O)c1

MAR-TRE-67513f76-98
0.179

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Cc1cc(Br)cnc1S(=O)(=O)NC(=O)c1cncnc1

MAR-TRE-4f781e27-95
0.179

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COc1ccc(C(=O)NCC(N)=O)cc1

MAT-POS-162a9720-11
0.179

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CC(C(N)=O)c1ccc(C#N)nc1

MAK-UNK-9955b1f3-10
0.179

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

MAR-TRE-85681e92-73
0.179

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CC(C)CC(C(N)=O)n1ccn(C(CC(C)C)C(N)=O)c1=[Au+]Cl

MAR-TRE-d3c2bf0e-74
0.179

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NNC(=O)c1ccc2ccc(O)cc2c1

AMD-UAU-3d234461-2
0.179

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O=C(NNc1nc(Br)cn2ccnc12)c1nccn2ccnc12

WIL-UNI-d4749f31-13
0.178

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N#Cc1ccc(C(NC(=O)CN)C(N)=O)cn1

MAK-UNK-9955b1f3-11
0.177

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

MAK-UNK-72659d64-9
0.177

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

MAR-TRE-87acfbcc-11
0.177

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

JON-CHE-41f76505-1
0.177

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NC(=O)c1cc(Cl)cc(CC(=O)Nc2cncc3ccccc23)c1

RAL-THA-1d44ff04-4
0.177

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

MAT-POS-90fd5f68-1
0.177

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NC(=O)CC(=O)n1ccn(C(=O)CC(N)=O)c1=[Au+]Cl

MAR-TRE-d3c2bf0e-67
0.176

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O=C(O)C(C(=O)c1nc(O)sc1CCl)c1ccsc1

MAR-TRE-aca67d11-7
0.176

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N#Cc1cnc(SCC(=O)N2CCCC2)nc1N

MAR-TRE-6c5ef77a-8
0.176

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O=C(O)c1cc(C(=O)c2nc(O)sc2CCl)ccn1

MAR-TRE-aca67d11-29
0.176

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O=C(O)CC(C(=O)c1nc(O)sc1CCl)c1ccccc1

MAR-TRE-aca67d11-30
0.176

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

SID-ELM-1f105489-4
0.176

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CN1CCN(C(=O)Nc2c(F)[nH]c3ncncc23)CC1

SID-ELM-1f105489-13
0.176

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O=C(Cc1cnc(O)c2ccccc12)Nc1cccc(Cl)c1

MIC-UNK-66895286-5
0.176

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O=C(CS(=O)(=O)O)c1nc(O)sc1CCl

MAR-TRE-aca67d11-60
0.175

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NC(=O)CCc1nc(O)oc1CCl

MAR-TRE-8a25d817-69
0.175

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O=C(Nc1cc(Br)cnc1O)c1cn(C2CCNCC2)nn1

MAR-TRE-9c797165-99
0.175

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N#Cc1cnc(SCC(=O)Nc2ccc(Cl)c(Br)c2)nc1N

MAR-TRE-6c5ef77a-45
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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CC(C)(CN)C(=O)Nc1ccc(S(C)(=O)=O)nc1

MAR-TRE-9c797165-68
0.175

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Cc1cnc(N)c(CNS(=O)(=O)C(F)(F)F)c1

MAR-UNI-9d4da90d-4
0.175

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C=CC(=O)NCc1cc2ccccc2cn1

LON-WEI-af038623-2
0.175

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CNC(=O)c1ccc2cncc(N)c2c1

EDJ-MED-39aed21e-1
0.175

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COc1ccc(C(=O)c2nc(O)oc2CCl)cc1OC

MAR-TRE-8a25d817-9
0.174

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COc1ccc(C(=O)c2nc(O)sc2CCl)cc1OC

MAR-TRE-aca67d11-4
0.174

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CCOC(=O)c1nc(N(C)C)c2ccc(Br)n2n1

MAN-SYN-45e45961-2
0.174

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Discussion:

Contributor: Jasper Shide, Undergraduate Biochemist - Fri, 03 Apr 2020 03:13:44 +0000