Molecule Details

MAK-UNK-5e88aa6a-11 View Submission
CCCC(O)N1CCC(O)CC1
Molecular Properties
SMILES:
CCCC(O)N1CCC(O)CC1
MW: 173.256
Fraction sp3: 1.0
HBA: 3
HBD: 2
Rotatable Bonds: 3
TPSA: 43.7
cLogP: 0.5616
Covalent Warhead: ✗
Covalent Fragment: ✗

non_ring_acetal

OC1CCN(Cc2ccsc2)CC1

AAR-POS-d2a4d1df-7

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CN1CCCc2ccc(S(N)(=O)=O)cc21

AAR-POS-d2a4d1df-4

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Cc1ccc(OCCC(C)N2CCC(O)CC2)cc1

MAK-UNK-acefcb18-17
0.305

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CCC(=O)NC(CCOc1ccc(C)cc1)N1CCC(O)CC1

MAK-UNK-acefcb18-16
0.303

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CC(C)=CCN1CCC(O)CC1

MAK-UNK-5e88aa6a-12
0.302

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CC(=O)N1CCN(C(c2ccccc2)N2CCC(O)CC2)CC1

WIL-LEE-23e8b574-5
0.288

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NC(CCN1CCN(C(=O)CCl)CC1)N1CCC(O)CC1

MAK-UNK-e4a48a85-13
0.283

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O=C(CCl)N1CCN(C(O)C(O)CN2CCC(O)CC2)CC1

MAK-UNK-e4a48a85-12
0.267

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O=C(CCl)N1CCN(C(c2ccccc2)N2CCC(O)CC2)CC1

SEL-UNI-cd366922-5
0.254

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Cc1ccc(OCCC(NC(=O)c2ccc(C=O)cc2)N2CCC(O)CC2)cc1

MAK-UNK-acefcb18-18
0.253

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Cc1cccc(C(N2CCC(O)CC2)N2CCN(C(=O)CCl)CC2)c1

MIH-UNI-e573136b-7
0.246

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CC(NC(=O)CCc1cccc(S(N)(=O)=O)c1)N1CCC(O)CC1

MAK-UNK-1cb0e944-9
0.240

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CCNc1ncc(C#N)cc1CN1CCC(O)CC1

PET-SGC-39d74636-2
0.227

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CCNc1ncc(C#N)cc1CN1CCC(O)CC1

JAN-UNI-2e92c4b1-3
0.227

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O=S(=O)(NCCc1ccccc1)C(c1ccsc1)N1CCC(O)CC1

MAK-UNK-31051d4e-4
0.227

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CCNc1ccc(C)cc1CN1CCC(O)CC1

CAM-STU-3ef21e73-1
0.222

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CCNc1nscc1CN1CCC(O)CC1

PET-SGC-39d74636-1
0.222

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OC1CCN(Cc2ccsc2)CC1

AAR-POS-d2a4d1df-7
0.222

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Cc1ccncc1NC(=O)C[C@H](c1ccccc1)N1CCC(O)CC1

ALP-POS-90c18d1d-1
0.221

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CN(CN1CCC(O)CC1)CN1CCN(C(=O)CCl)CC1

MAK-UNK-e4a48a85-14
0.220

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CN1CCN(C(O)CC2CNCNC2)CC1

AND-WAB-9085730e-1
0.218

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CN1CCN(c2ccc(CN3CCC(O)CC3)cc2)CC1

MAK-UNK-acefcb18-27
0.213

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Cc1ccncc1NC(=O)CC(c1ccsc1)N1CCC(O)CC1

PET-SGC-a8a902d9-1
0.210

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OCC(O)N1CCN(S(O)(O)C2CCCC(F)C2)CC1

MAX-MCD-98db36d7-1
0.210

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Cc1cnc(N)c(CN2CCC(O)CC2)c1

MAR-UNI-9d4da90d-5
0.210

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Cc1ccncc1NC(=O)[C@@H](c1ccsc1)N1CCC(O)CC1

MIH-UNI-6b9ca91a-2
0.208

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Cc1cccc(CCCN2CCC(O)CC2)c1

MAK-UNK-e4a48a85-9
0.206

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NS(=O)(=O)C1OC(CSCN2CCC(O)CC2)C(O)C1O

MAK-UNK-1cb0e944-11
0.206

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Cc1cscc1C(NC(=O)Nc1cccnc1)N1CCC(O)CC1

DOU-UNK-b5326f8f-19
0.203

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N#Cc1cnc(N)c(CN2CCC(O)CC2)c1

MAR-UNI-9d4da90d-6
0.200

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Cc1cccc(CNC(CO)CN2CCC(O)CC2)c1

MAK-UNK-e4a48a85-11
0.200

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CN1CCN(c2ccc(CN3CCC(O)CC3)c(O)c2)CC1

MAK-UNK-acefcb18-25
0.200

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Cc1cccc(-c2cc(CN3CCC(O)CC3)nn2C)c1

MAK-UNK-e4a48a85-6
0.197

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CN1CCN(C(O)Cc2cncnc2)CC1

AND-WAB-bfd3647f-2
0.196

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Cc1ccncc1NC(=O)CC(c1csc(C#N)c1)N1CCC(O)CC1

TRY-UNI-9f475305-2
0.195

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CC(=O)NCc1sccc1CN1CCC(O)CC1

CES-WAB-18e74d70-2
0.194

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

MAR-TRE-d3c2bf0e-26
0.192

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Cc1ccc(OC2CCC(N3CCC(O)CC3)CC2)cc1

MAK-UNK-acefcb18-19
0.190

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CCn1c(C(=O)COc2ccc(C)cc2)cnc1CN1CCC(O)CC1

MAK-UNK-acefcb18-23
0.188

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NS(=O)(=O)C(=O)NCCC(=O)NCN1CCC(O)CC1

MAK-UNK-5e88aa6a-9
0.188

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NS(=O)(=O)C(=O)NCCC(=O)NCN1CCC(O)CC1

MAK-UNK-1cb0e944-7
0.188

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

UNK-CYC-68f84b31-77
0.187

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CN1CCN(C(=O)Cc2c[nH]c3ncccc23)C(N2CCC(O)CC2)C1

SAD-SAT-f25ee457-10
0.186

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CCC(O)N1CCN(C(O)CCl)CC1C(CC(N)=O)NC(C)=O

DAV-CRI-e1c2b579-6
0.186

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CN(Cc1csc(S(N)(=O)=O)n1)C(=O)NCN1CCC(O)CC1

MAK-UNK-1cb0e944-10
0.184

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CCCC(C(=O)c1ccc2c(c1)OCO2)N1CCCC1

CHR-UNL-7577488f-1
0.183

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CC(=O)NC(CC(N)=O)C1CN(C(O)CCl)CCN1C(O)CO

DAV-CRI-e1c2b579-7
0.183

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CC(C)(C)C1=C(O)C(CC#N)=C(N2CCC(O)CC2)C1OC(C)(F)C(N)=O

JON-UIO-f971c856-3
0.182

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C[C@H]1C[C@@H](O)CN1C(=O)[C@H]1CC[C@H](C)CC1

RAF-POL-950dada1-1
0.182

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Cc1ccncc1NC(O)Cc1sccc1CN1CCC(O)CC1

SEB-EST-28768d06-1
0.181

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CCC(=O)NC(CC(N)=O)C1CN(C(O)CCl)CCN1C(C)O

DAV-CRI-e1c2b579-3
0.181

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

MAR-TRE-a3327163-19
0.180

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C[C@H](CC1CCC(O)CC1)c1ccc2c(c1)OCO2

JOH-IMS-0f19a540-14
0.179

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NC1CN(C(N)c2ccsc2)CCC1O

RAF-SAT-b3ff87a1-3
0.177

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CC(=O)NCCc1c[nH]c2c(CN3CCC(O)CC3)cc(F)cc12

SAM-UNK-903735bd-1
0.177

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CC(=O)NCCc1c[nH]c2c(CN3CCC(O)CC3)cccc12

DUN-NEW-f8ce3686-11
0.177

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NS(=O)(=O)Cc1cn(CC(=O)N2CCC(O)CC2)nn1

MAK-UNK-5e88aa6a-6
0.176

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NS(=O)(=O)Cc1cn(CC(=O)N2CCC(O)CC2)nn1

MAK-UNK-1cb0e944-1
0.176

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CC(OC1C=C(C(=O)O)CCC1Nc1cscc1CN1CCC(O)CC1)S(N)(=O)=O

MAK-UNK-1cb0e944-4
0.176

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CC(OC1C=C(C(=O)O)CCC1Nc1cscc1CN1CCC(O)CC1)S(N)(=O)=O

MAK-UNK-5e88aa6a-7
0.176

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C=CC(=O)N1CCCC(N(CC2CCCCC2)C2CCC(O)CC2)C1

WAR-XCH-72a8c209-9
0.176

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O=C(CCl)N1CCCC(N(CC2CCCCC2)C2CCC(O)CC2)C1

WAR-XCH-72a8c209-5
0.176

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NC(=O)C(=O)N1CCCC(N(CC2CCCCC2)C2CCC(O)CC2)C1

WAR-XCH-72a8c209-12
0.176

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CN1CCN(c2ccc(CN3CCC(O)CC3)c[n+]2C2OCC(O)C2O)CC1

MAK-UNK-acefcb18-28
0.175

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Cc1cccc(-c2cc(CN3CCC(O)CC3)nn2Cc2ccccc2)c1

MAK-UNK-e4a48a85-4
0.175

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Cc1ccncc1NC(=O)C(CN1CCC(O)CC1)c1ccccc1

SAM-UNK-2684b532-10
0.175

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CN1CCN(c2ccc(CN3CCC(O)CC3)cc2C(=O)OC2COCC2O)CC1

MAK-UNK-acefcb18-26
0.174

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CC(O)N1CCN(C(O)CCl)CC1C(CC(N)=O)NC(N)=O

DAV-CRI-e1c2b579-2
0.174

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CN1c2cc(S(N)(=O)=O)ccc2CCC1C(=O)N1CCC(O)CC1

HAR-NEW-e34cb1ae-6
0.173

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CC1CCCCN1C(=O)CCl

MAK-UNK-f983951f-27
0.173

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CC(=O)Nc1cccc(N2CCC(O)C2)c1

MAK-UNK-c8c8f7e2-27
0.172

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CC1CN(C(=O)Cn2cccn2)CCO1

AAR-POS-0daf6b7e-38
0.172

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CC(=O)NC(CC(N)=O)C1CN(C(O)CCl)CCN1C(C)O

DAV-CRI-e1c2b579-1
0.171

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NS(=O)(=O)c1ccc2c(c1)N(CCN1CCC(O)CC1)CCC2

PET-SGC-908c18f3-1
0.171

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CC1CCC(C(C)C)C(O)C1

MAK-UNK-0cb6a3ad-5
0.170

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CC1CCC(C(C)(C)O)C(O)C1

TIM-UNK-7a1fe160-1
0.170

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N#CC1CCN(C(=O)CCl)C1

SAD-SAT-edc8a235-7
0.170

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C=CC(=O)N1CCN(Cc2cccc(C)c2C(=O)N2CCC(O)CC2)CC1

MAK-UNK-10dfa458-7
0.169

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O=C(CSCc1cccc(CN2CCN(C(=O)CCl)CC2)c1)CN1CCC(O)CC1

MAK-UNK-e4a48a85-7
0.169

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NS(=O)(=O)CNCCc1cscc1CN1CCC(O)CC1

MAK-UNK-5e88aa6a-8
0.167

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NS(=O)(=O)CNCCc1cscc1CN1CCC(O)CC1

MAK-UNK-1cb0e944-6
0.167

View
Cc1cccc(CN2CCN(C(=O)CCl)CC2)c1C(=O)N1CCC(O)CC1

MAK-UNK-e4a48a85-26
0.167

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

MAK-UNK-750cfbcc-2
0.167

View
CC1CCN(C(=O)CCl)CC1

SAD-SAT-d8079f6f-4
0.167

View
CCC(=O)N1COC(C#N)C1

SAD-SAT-6b5a89f0-7
0.167

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

VIK-SYN-bf9c9ac8-3
0.167

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

GIA-UNK-995df016-2
0.167

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

GIA-UNK-995df016-9
0.167

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CC1CCC(C(C)C)C(=O)C1

MAK-UNK-0cb6a3ad-7
0.167

View
C=CC(=O)N1CCN(C(C)CCc2ccccc2)CC1

MAK-UNK-10dfa458-9
0.167

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CC(CCc1ccccc1)N1CCN(C(=O)CCl)CC1

MAK-UNK-af83ef51-2
0.167

View
Cc1cccc(CN2CC(N3CCC(O)CC3)CC2C(=O)NCCO)c1

MAK-UNK-e4a48a85-10
0.165

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N#CC(C1C=CC(F)=C1)C1CCN(C(CO)c2cccc(F)c2)CC1

JON-UIO-066ce08b-12
0.165

View
Cc1ccc(OCC(=O)c2c[nH]c(CN3CCC(O)CC3)n2)cc1

MAK-UNK-acefcb18-22
0.165

View
CCN1CCCC(C2Cc3c(ccc(O)c3O)C(CN)O2)C1

MAK-UNK-60abb798-5
0.165

View
Cc1ccncc1NC(=O)Nc1ccccc1CN1CCC(O)CC1

SAM-UNK-2684b532-8
0.165

View
CCN1CCCC(C2Cc3c(ccc(O)c3O)C(CN)O2)C1

MAK-UNK-198e6d85-6
0.165

View
CC(O)N1CCN(C(O)CCl)CC1C(CC(N)=O)NC(=O)CN

DAV-CRI-e1c2b579-5
0.164

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NS(=O)(=O)CSCCc1cscc1CN1CCC(O)CC1

MAK-UNK-5e88aa6a-10
0.164

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NS(=O)(=O)CSCCc1cscc1CN1CCC(O)CC1

MAK-UNK-1cb0e944-5
0.164

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NCc1cc2c(S(N)(=O)=O)cccc2n1C(=O)N1CCC(O)CC1

HAR-NEW-e34cb1ae-8
0.164

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CC(O)N1CCN(C(O)CCl)CC1C(CC(N)=O)NC(=O)CC(N)=O

DAV-CRI-e1c2b579-4
0.164

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Discussion:

Contributor: Maksym Voznyy - Sat, 28 Mar 2020 17:22:07 +0000