Molecule Details

JAS-UND-c13ee042-3 View Submission
CC(C)(C)c1nc(O)c(C(N)=O)nc1F
Molecular Properties
SMILES:
CC(C)(C)c1nc(O)c(C(N)=O)nc1F
MW: 213.212
Fraction sp3: 0.44
HBA: 4
HBD: 2
Rotatable Bonds: 1
TPSA: 89.1
cLogP: 0.7177
Covalent Warhead: ✗
Covalent Fragment: ✔️

α-Halogen substituted N-heterocycles

2-halopyridine

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(F)c(C=O)nc1O

JAS-UND-c13ee042-4
0.457

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NC(=O)c1nc(Br)cnc1O

JAS-UND-c13ee042-2
0.280

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

DOM-UNK-a98196c8-1
0.280

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NC(=O)c1nc(Cl)cnc1O

JAS-UND-c13ee042-1
0.280

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

JAS-UND-c13ee042-5
0.246

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

MAN-SYN-45e45961-5
0.217

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

MAR-TRE-fffca54f-22
0.215

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

MAR-TRE-8a25d817-34
0.203

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

MAR-TRE-aca67d11-25
0.188

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

MAR-TRE-a78003aa-59
0.188

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

MAR-TRE-aca67d11-87
0.186

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

MAR-TRE-aca67d11-96
0.185

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CC(C)(C)c1cc(C(=O)O)cc(C(=O)c2nc(O)sc2CCl)c1

MAR-TRE-aca67d11-22
0.183

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Cn1nnnc1NC(=O)Cc1csc(C(C)(C)C)n1

JAG-UCB-a3ef7265-11
0.181

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Cc1ccc(C#N)c(SCC(N)=O)n1

MAR-TRE-a3327163-37
0.180

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CC(C)(C)C(=O)Cc1nc(O)oc1CCl

MAR-TRE-8a25d817-42
0.180

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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
0.178

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

MAN-SYN-45e45961-10
0.177

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CC(C)(O)c1ccc2cncc(N)c2c1

EDJ-MED-305b0cb7-3
0.177

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NC(=O)Cc1nc(O)oc1CCl

MAR-TRE-8a25d817-59
0.172

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

MAR-TRE-aca67d11-58
0.172

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CC(C)c1ccc(C(N)=O)cc1NC(=O)Nc1cccnc1

IAN-BAS-df1706d7-1
0.171

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CCOC(=O)C(C)(C)NC(=O)c1conc1CCl

MAR-TRE-a78003aa-89
0.169

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

JON-CHE-41f76505-2
0.167

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

MAR-TRE-a78003aa-34
0.167

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COC(=O)c1sc(NS(=O)(=O)c2ccc(CF)cc2)nc1C(C)(C)C

VIJ-CYC-1a381570-13
0.165

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

MAN-SYN-45e45961-7
0.164

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CNC(=O)C1C=CC(NC[C@@H]2CCC[C@H]2N)=NC1

JON-UNI-2a110085-4
0.164

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CC(C)(C)c1cc(NS(=O)(=O)c2csc(C(N)=O)c2)no1

MAR-TRE-fd17a9b8-27
0.164

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COC(=O)C(NC(=O)c1conc1CCl)C(=O)OC

MAR-TRE-a78003aa-33
0.164

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

MAR-TRE-aca67d11-52
0.164

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CNC(=O)c1ccc2cncc(N)c2c1

EDJ-MED-39aed21e-1
0.164

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

JON-UIO-066ce08b-2
0.164

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NC(=O)CCc1nc(O)oc1CCl

MAR-TRE-8a25d817-69
0.164

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C=CCOC(=O)C(C)(C)NC(=O)c1conc1CCl

MAR-TRE-a78003aa-61
0.162

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

MAR-TRE-aca67d11-54
0.162

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Cn1ccn(-c2nc(C(=O)O)n[nH]2)c1=[Au+]Cl

MAR-TRE-4f39ef4a-71
0.162

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CC(C)(CNC(=O)c1conc1CCl)C(=O)O

MAR-TRE-a78003aa-32
0.162

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COc1cc(OC)cc(C(=O)c2nc(O)sc2CCl)c1

MAR-TRE-aca67d11-69
0.162

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

MAR-TRE-aca67d11-27
0.161

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

MAR-TRE-aca67d11-77
0.161

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COCC(=O)c1nc(O)oc1CCl

MAR-TRE-8a25d817-94
0.161

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

MAN-SYN-45e45961-4
0.160

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COC(=O)CC(C)(NC(=O)c1cncnc1)c1ccc(F)cc1

MAR-TRE-799db12b-66
0.160

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CSc1nc(N)nc(SCC(=O)C(C)(C)C)c1C#N

MAR-TRE-6c5ef77a-7
0.159

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Cc1ccc(C#N)c(SCc2ccc(C(=O)O)cc2)n1

MAR-TRE-14ce9fd6-65
0.159

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

ASH-UNK-e28bb067-2
0.159

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

MAR-TRE-aca67d11-53
0.159

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COC(=O)C(C)n1ccn(C(C)C(=O)OC)c1=[Au+]Cl

MAR-TRE-d3c2bf0e-71
0.158

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CC(=O)OCCNC(=O)c1conc1CCl

MAR-TRE-a78003aa-62
0.157

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CC(C)(C)c1nc(C(C)(C)NC(=O)c2cncnc2)no1

MAR-TRE-e82e6c98-15
0.157

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Cc1cc(C)nc(SCC(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)n1

MAR-TRE-f5c2d31c-65
0.157

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CC(=O)OCCc1nc(O)oc1CCl

MAR-TRE-8a25d817-91
0.156

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

MAR-TRE-aca67d11-38
0.156

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

MAR-TRE-8a25d817-88
0.156

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CCOC(=O)Cc1nc(O)oc1CCl

MAR-TRE-8a25d817-32
0.156

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CC(C)Cc1ccc(C#N)c(SCC(N)=O)n1

MAR-TRE-14ce9fd6-4
0.155

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C=C(CC(C)(C)C(=O)OC)c1nc(O)oc1CCl

MAR-TRE-8a25d817-70
0.155

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CCc1nc(C2C(F)C2F)ncc1NC(=O)CCl

YOI-UNK-97f54f0c-1
0.155

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

JON-CHE-41f76505-1
0.155

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

MAR-TRE-8a25d817-44
0.154

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CC(C)(C)c1ccc(N(C(=O)c2nnc(O)cc2O)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1

ALP-POS-305f6ec3-40
0.154

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

MAR-TRE-d3c2bf0e-18
0.154

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CC(C)(C)NC(=O)C(N)c1cccc(F)c1

MAR-LAB-ca4662a6-4
0.154

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

SAN-PRS-c955de36-1
0.154

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CCCOC(=O)CNC(=O)c1conc1CCl

MAR-TRE-a78003aa-97
0.153

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CC(=O)NC(Cc1ccc(O)cc1)c1nnc(C(C)C)o1

VOL-CHA-d666e5ae-5
0.153

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

SID-ELM-1f105489-4
0.152

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

MAR-TRE-aca67d11-84
0.152

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CCOC(=O)CNC(=O)Cc1nc(O)oc1CCl

MAR-TRE-8a25d817-4
0.151

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O=C(Nc1cc(F)c(F)cc1O)c1conc1CCl

MAR-TRE-a78003aa-21
0.151

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Cn1c(C(=O)CCl)nc(Cc2cccc(Cl)c2)c1NC(=O)c1ccc(=O)[nH]n1

DAR-DIA-bd041b9b-18
0.151

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CCOC(=O)C(C)n1ccn(C(C)C(=O)OCC)c1=[Au+]Cl

MAR-TRE-d3c2bf0e-80
0.150

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Cn1c(O)c(CCC(N)=O)c2ccccc21

SAN-PRS-3c4a6997-12
0.149

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CCOC(=O)CC(=O)c1nc(O)sc1CCl

MAR-TRE-aca67d11-16
0.149

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

MAR-TRE-aca67d11-74
0.149

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CCOC(=O)CCc1nc(O)oc1CCl

MAR-TRE-8a25d817-15
0.149

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CC(=O)OCCCc1nc(O)oc1CCl

MAR-TRE-8a25d817-68
0.149

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COC(=O)C(Cl)Cc1nc(O)oc1CCl

MAR-TRE-8a25d817-30
0.149

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COC(=O)C(C)Cc1nc(O)oc1CCl

MAR-TRE-8a25d817-8
0.149

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NC(=O)CCNC(=O)c1conc1CCl

MAR-TRE-a78003aa-76
0.149

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CCCOC(=O)Cc1nc(O)oc1CCl

MAR-TRE-8a25d817-11
0.149

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O=C(O)c1ccc(O)cc1

GIA-UNK-a33ae3bd-1
0.149

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Cc1ccc(O)cc1NC(=O)C(C)(C)c1cccc(F)c1

BAR-COM-0f94fc3d-13
0.149

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N#Cc1ccncc1-c1ccc(S(N)(=O)=O)c(C(N)=O)c1

SAD-SAT-89668ff1-5
0.149

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

MAR-TRE-aca67d11-43
0.149

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NC(N)c1ccc(C(=O)NCc2ccc(C(=O)O)cc2)c(O)c1

RHY-UNK-4b26e9be-1
0.149

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O=C(O)c1cc(C(=O)c2nc(O)sc2CCl)cc(S(=O)(=O)O)c1

MAR-TRE-aca67d11-2
0.149

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

MAR-TRE-8a25d817-9
0.149

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

MAR-TRE-aca67d11-4
0.149

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Cn1ccn(C(C)(Cc2ccc(O)cc2)C(=O)O)c1=[Au+]Cl

MAR-TRE-4f39ef4a-41
0.149

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CC(C)(C)c1ccc(N(C(=O)c2cocn2)C(C(=O)NCCc2cccc(F)c2)c2ccnnc2)cc1

ALP-POS-d0876c20-5
0.149

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CC(C)(C)c1cccc(N(C(=O)Nc2cccnc2)c2ccc3cnccc3c2)c1

BEN-BAS-e0d85f98-1
0.148

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O=C(O)C(F)c1nc(O)oc1CCl

MAR-TRE-8a25d817-53
0.148

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CCC(=O)Cc1nc(O)oc1CCl

MAR-TRE-8a25d817-86
0.148

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CC(C)(CN)C(=O)Nc1ccc(S(C)(=O)=O)nc1

MAR-TRE-9c797165-68
0.147

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CCOC(=O)CC(=O)c1nc(O)oc1CCl

MAR-TRE-8a25d817-6
0.147

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CCOC(=O)C(Br)Cc1nc(O)oc1CCl

MAR-TRE-8a25d817-62
0.147

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CCOC(=O)C(Sc1cc(C)nc(N)n1)C(C)=O

MAR-TRE-f5c2d31c-77
0.147

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COCCOCC(=O)c1nc(O)sc1CCl

MAR-TRE-aca67d11-94
0.147

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Discussion:

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