Molecule Details

JOH-IMS-0f19a540-6 View Submission
CC[C@](C)(CC(F)F)N1CCCCCC1
Molecular Properties
SMILES:
CC[C@](C)(CC(F)F)N1CCCCCC1
MW: 219.18
Fraction sp3: 1.0
HBA: 1
HBD: 0
Rotatable Bonds: 4
TPSA: 3.24
cLogP: 3.69
Covalent Warhead: ✗
Covalent Fragment: ✗

C[C@@](CO)(NC1CC1)N1CCCCCC1

JOH-IMS-7e73aedd-5
0.300

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CCC(CC)C(=O)N1CCC(C(=O)SCF)CC1

GIA-UNK-995df016-2
0.241

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CC(C)NC(=O)C1CCN(C(=O)CF)CC1

VIK-SYN-9a3d118a-3
0.214

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CC(C)(C)C(=O)N1CCC(C(=O)SCF)CC1

GIA-UNK-995df016-8
0.211

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CCC(C)C(=O)N1CCC(C(=O)SCF)CC1

GIA-UNK-995df016-9
0.200

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O=C(SCF)C1CCN(C(=O)C2CCCCC2)CC1

GIA-UNK-995df016-5
0.197

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O=C(CCl)N1CCCCCC1

SAD-SAT-d8079f6f-5
0.196

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CCC(=O)N1CCC(C(=O)SCF)CC1

GIA-UNK-995df016-7
0.193

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O=C(CCl)N1CCCCCCC1

SAD-SAT-d8079f6f-6
0.191

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CC(C)C(=O)N1CCC(C(=O)SCF)CC1

GIA-UNK-995df016-1
0.190

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O=C(CCl)N1CCN(C(=O)N2CCCCCC2)CC1

MAK-UNK-704ed37c-13
0.185

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CC(=O)N1CCC(C(=O)SCF)CC1

GIA-UNK-995df016-6
0.185

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O=C(SCF)C1CCN(C(=O)C2CCCC2)CC1

GIA-UNK-995df016-13
0.183

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CC(C)NC(=O)N1CCN(C(=O)CCl)CC1

VIK-SYN-9a3d118a-1
0.182

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CNC(=O)C1CCN(C(=O)CF)CC1

VIK-SYN-bf9c9ac8-3
0.182

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CC(C)NC(=O)C1CCN(C(=O)CS(C)(=O)=O)CC1

VIK-SYN-9a3d118a-5
0.177

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O=C(CC(=O)N1CCC(C(=O)N2CCCCC2)CC1)N1CCC(C(=O)N2CCCCC2)CC1

JAR-IMP-ed466bb3-20
0.175

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C[C@H](CSC1CCCC1)N1CCCCCC1

JOH-IMS-7e73aedd-3
0.175

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O=C(CCl)N1CCC(C(=O)N2CCCCCC2)CC1

MAK-UNK-750cfbcc-5
0.172

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O=C(CCl)N1CCCCC1

SAD-SAT-d8079f6f-3
0.170

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N[C@@H](C1CC1)N1CCCCCC1

JOH-IMS-0f19a540-5
0.170

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O=C(SCF)C1CCN(C(=O)C2CCC2)CC1

GIA-UNK-995df016-4
0.169

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CC(Cl)C(=O)N1CCC(C(=O)N2CCCCC2)CC1

BRU-LEF-cf996d6c-1
0.167

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CCCC(C(=O)NC1C2CCCCN(C(=O)C3CC3F)C21)C(C)C

UNK-CYC-68f84b31-77
0.167

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CC1CCCCN1C(=O)CCl

MAK-UNK-f983951f-27
0.167

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CC(C)(C)NC(=O)CN1CCN(C(=O)CCl)CC1

MAR-TRE-6a44bbf2-56
0.167

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O=C(S)C1CCN(C(=O)C2CCCCC2)CC1

GIA-UNK-5ec6c2b8-2
0.161

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C1CCCN(C2CCNCC2)CC1

JOH-IMS-7e73aedd-6
0.160

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CC(=O)N1CCN(C(F)(F)N2CCCOCC2)CC1

JOH-UNI-27ac80fd-20
0.159

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CC(Cc1ccccc1)(NC(=O)N1CCCCNS(=O)(=O)CC1)C(F)F

RIC-ARG-a8e88843-4
0.159

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NC(=O)C1CCCN(C(=O)CCl)C1

SAD-SAT-65574d3f-6
0.155

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CCCNCN1CCCOCC1

MAK-UNK-9955b1f3-2
0.155

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O=C(SCF)C1CCN(C(=O)C2CC2)CC1

GIA-UNK-995df016-3
0.155

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O=C(CF)N1CCN(CN2CCCOCC2)CC1

JOH-UNI-27ac80fd-2
0.154

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O=C(CCl)N1CCC(C(=O)N2CCCCC2)CC1

AAR-POS-0daf6b7e-9
0.153

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O=C(CCl)N1CCC(C(=O)N2CCCCC2)CC1

VIR-GIT-7b3d3065-2
0.153

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CCN(C)CCN1CCCOCC1

MAK-UNK-9955b1f3-3
0.153

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C[C@H](CS)C(=O)N1CCC[C@H]1C(=O)O

JOH-UNI-8a168a37-1
0.153

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O=C(CCl)N1CCCC1

MAK-UNK-4b073b5c-16
0.152

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

MAK-UNK-750cfbcc-1
0.151

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c1ccc(CN2CCCCCC2)cc1

JOH-IMS-7e73aedd-4
0.151

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O=C(C1CC2CC1CN2C(=O)CCl)N1CCCCC1

MAK-UNK-3f402c2b-20
0.149

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CCC(=O)NC(N)c1ccc2c(c1)N(C)CCC2

MAK-UNK-53da93bf-3
0.149

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CCc1cc(N2CCCCCC2)c2scc(CN(C)C)c2c1

DAR-DIA-eace69ff-28
0.149

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Cc1ccccc1CN1CCN(C(=O)N2CCN(C(=O)C(C)F)CC2)CC1

JON-UIO-066ce08b-16
0.149

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O=C(CCl)N1CCN(C(=O)N2CCCC2)CC1

MAK-UNK-704ed37c-10
0.148

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CC(C)N(C)C(=O)C1CCN(C(=O)CCl)CC1

VIR-GIT-7b3d3065-3
0.148

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CC(C)N(C)C(=O)C1CCN(C(=O)CCl)CC1

AAR-POS-0daf6b7e-19
0.148

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CCC(N)c1cccc(N2CCCC2=O)c1

MAK-UNK-c8c8f7e2-33
0.147

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CCOC(=O)N1CCN(CC(=O)Nc2cnccc2C)CC1

BEN-DND-09b88bf4-6
0.147

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CCOC(=O)N1CCN(CC(=O)Nc2cnccc2C)CC1

BEN-DND-6de5dfa0-7
0.147

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O=C(CCl)NCC(=O)N1CCCC1

SAD-SAT-65574d3f-7
0.145

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CC(=O)N1CCN(CN2CCCOCC2)CC1

JOH-UNI-27ac80fd-1
0.145

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Cc1ccncc1NC(=O)CN1CCCCC1

BEN-DND-93268d01-11
0.145

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O=C(SCF)C1CCN(C(=O)c2ccc[nH]2)CC1

GIA-UNK-995df016-17
0.145

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

JON-CHE-41f76505-2
0.145

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NC(=O)C1CCN(C(=O)c2csc(NCc3ccccc3Cl)n2)CC1

MAR-TRE-fd17a9b8-3
0.143

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CCN(C(=O)C1CCN(C(=O)CCl)CC1)C(CF)c1ccccc1

YOI-UNK-12211982-6
0.143

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O=C(CCl)N1CCC2(CC1)OCCO2

SAD-SAT-65574d3f-5
0.143

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Cc1ccncc1NC(=O)CN1CCN(C(=O)OC(C)(C)C)CC1

BEN-DND-09b88bf4-8
0.143

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CNC(=O)OC1CCN(C(=O)N2CCCCC2)CC1

GIA-UNK-595fac82-1
0.143

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CC(C)(C#CCN1CCCC1)OCCC#N

MAR-TRE-6c5ef77a-88
0.143

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CCN(C(=O)C1CCN(C(=O)CCl)CC1)C(CF)c1ccccc1

YOI-UNK-a533afbc-6
0.143

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CC(=O)N1CCN(Cc2cccc(N3CCCCC3)c2)CC1

PAT-UNK-b2d83456-3
0.141

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CCC(=O)N1CCN(Cc2ccccc2CN2CCN(C(=O)C(O)F)CC2)CC1

JON-UIO-066ce08b-11
0.141

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Cc1ccccc1CN1CCN(C(=O)C(F)C(C)C)CC1

JON-UIO-066ce08b-9
0.141

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CCCN(CC)C(=O)C1CCN(C(=O)CCl)CC1

YOI-UNK-15f562e8-5
0.141

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CC(=O)N1CCN(C(F)(F)c2ccc(Br)s2)CC1

JOH-UNI-27ac80fd-31
0.141

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CCC1OCCN1C(=O)CCl

SAD-SAT-d8079f6f-2
0.140

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

MAK-UNK-750cfbcc-2
0.140

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CC(C)(C#N)N1CCOCC1

MAK-UNK-be3f299e-7
0.140

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COc1ccc(C2(CC(=O)N3CCC(C(N)=O)CC3)CCCCC2)cc1

WAR-XCH-72a8c209-3
0.139

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Cc1cccc(N(c2cccc(N)c2)C2CCN(C(=O)CCl)CC2)c1

MED-COV-4280ac29-4
0.139

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CCN(Cc1cc(Cl)c(Cl)cc1OC)C(=O)C1CCN(C(C)=O)C1

JUL-TUD-06b2044f-114
0.139

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CCc1cc(N2CCCCCC2)c2ccn(CN(C)C)c2c1

DAR-DIA-eace69ff-26
0.139

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CCCC(=O)N1CCC(C(=O)NCC#N)CC1

MAR-TRE-a3327163-19
0.138

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O=C(CCl)N1CCC(C(=O)N2CCCC2)CC1

MAR-TRE-6a44bbf2-79
0.138

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O=C(CCl)N1CCC(C(=O)N2CCCC2)CC1

MAK-UNK-750cfbcc-3
0.138

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O=S(=O)(F)c1ccccc1S(=O)(=O)N1CCCC1

SAD-SAT-2fd372d1-5
0.138

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CCc1cc(NCC2CN(C(C)=O)CCO2)nc(N2CCCCC2)n1

MAR-TRE-dab8f6ea-43
0.138

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CC(=O)N1CCC(C(F)C(C#N)c2cccc(F)c2S(N)(=O)=O)CC1

JON-UIO-066ce08b-6
0.138

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CCN1CCN(Cc2cccn2-c2nnc(N3CCCCCC3)s2)CC1

MAT-POS-b5746674-6
0.138

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C1CCCN(C2CCOCC2)CC1

JOH-IMS-0f19a540-4
0.137

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C1CCCN(C2CCOCC2)CC1

JOH-IMS-7e73aedd-10
0.137

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CCN(CC(C)(C)F)C(=O)C1CCN(C(=O)CCl)CC1C

YOI-UNK-a533afbc-5
0.137

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CCN(CC(C)(C)F)C(=O)C1CCN(C(=O)CCl)CC1C

YOI-UNK-12211982-5
0.137

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C[C@H](CN1CCC=C(F)C1)N(C)C1CCOCC1

JOH-ILL-98f23d0b-1
0.137

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CC1CCCN(C(=O)C2CCN(C(=O)CCl)CC2)C1

MAK-UNK-750cfbcc-4
0.136

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CN(C)c1cc(F)c(N2CCN(C(=O)CCl)CC2)c(F)c1

NIM-UNI-310206f0-6
0.136

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C[C@H]1CCCN(C(=O)C2CCN(C(=O)CCl)CC2)C1

MAR-TRE-6a44bbf2-66
0.136

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Cc1ccc(S(=O)(=O)N2CCCCC2)cc1S(=O)(=O)F

SAD-SAT-2fd372d1-3
0.136

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CN1CCN(C(=O)C2C[C@@H]3CC[C@H](C2)N3C(=O)CCl)CC1

ALE-SYG-bac15da4-1
0.136

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O=C(CCl)N1CCC1

MAK-UNK-95198336-3
0.136

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CC(C)(C)NC(=O)C1CCCCN1CC(O)C(Cc1ccccc1)NC(=O)c1ccc2ccccc2n1

ARI-TAT-5792557e-26
0.136

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CCC(C)(CC(F)F)OCCN(C(=O)C1CCSc2ccc(Cl)cc21)c1cccnc1

MAK-UNK-d508046f-11
0.136

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CC(=O)N1CCC(C(=O)NCC#N)CC1

MAR-TRE-6c5ef77a-34
0.136

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CSCC(c1cc(F)cc(F)c1)N1CCN(C(=O)CCCl)CC1

MAT-MCD-d830d9d8-1
0.135

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CCn1nccc1NC(=O)N1CCCCCO1

RAF-POL-8f876833-1
0.135

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CN(C)Cc1c[nH]c2c(N3CCCCCC3)cc(F)cc12

DAR-DIA-eace69ff-30
0.135

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CCn1nccc1NC(=O)N1CCCCCO1

RAF-POL-950dada1-6
0.135

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Discussion:

Contributor: John Thurmond, IMSA - Sat, 03 Apr 2021 18:00:59 +0000