Molecule Details

MAK-UNK-acefcb18-28 View Submission
CN1CCN(c2ccc(CN3CCC(O)CC3)c[n+]2C2OCC(O)C2O)CC1
Molecular Properties
SMILES:
CN1CCN(c2ccc(CN3CCC(O)CC3)c[n+]2C2OCC(O)C2O)CC1
MW: 393.508
Fraction sp3: 0.75
HBA: 7
HBD: 3
Rotatable Bonds: 4
TPSA: 83.52
cLogP: -1.0668
Covalent Warhead: ✗
Covalent Fragment: ✗

quaternary nitrogen

Filter82_pyridinium

OC1CCN(Cc2ccsc2)CC1

AAR-POS-d2a4d1df-7

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

MAK-UNK-acefcb18-27
0.447

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

MAK-UNK-acefcb18-26
0.370

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

MAK-UNK-acefcb18-25
0.357

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OC1CCN(Cc2ccsc2)CC1

AAR-POS-d2a4d1df-7
0.325

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Cc1ccc(OCC(=O)N2CCN(c3ccc(CN4CCC(O)CC4)cc3)CC2)cc1

MAK-UNK-acefcb18-20
0.282

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O=S(=O)(NCCc1ccccc1)c1cscc1CN1CCC(O)CC1

MAK-UNK-31051d4e-3
0.275

View
O=S(=O)(NCCc1ccccc1)c1cc(CN2CCC(O)CC2)cs1

MAK-UNK-31051d4e-2
0.262

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CC(=O)NCc1sccc1CN1CCC(O)CC1

CES-WAB-18e74d70-2
0.261

View
O=C(CCl)N1CCc2cccc(CS(=O)(=O)Nc3cc(CN4CCC(O)CC4)cs3)c2C1

NIY-UNK-62612a68-6
0.261

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CC(C)=CCN1CCC(O)CC1

MAK-UNK-5e88aa6a-12
0.260

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NS(=O)(=O)NC1CCC(c2cc(CN3CCC(O)CC3)cs2)C1

MAK-UNK-1cb0e944-13
0.253

View
O=S(=O)(NCCc1ccccc1)c1sccc1CN1CCC(O)CC1

MAK-UNK-31051d4e-1
0.252

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

MAR-UNI-9d4da90d-5
0.247

View
Cc1cccc(CCCN2CCC(O)CC2)c1

MAK-UNK-e4a48a85-9
0.244

View
CCNc1ccc(C)cc1CN1CCC(O)CC1

CAM-STU-3ef21e73-1
0.242

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

MAK-UNK-1cb0e944-6
0.237

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

MAK-UNK-5e88aa6a-8
0.237

View
Cc1[nH]c(C(=O)S(N)(=O)=O)c(Cc2cc(CN3CCC(O)CC3)cs2)c1C=O

MAK-UNK-5e88aa6a-4
0.236

View
Cc1[nH]c(C(=O)S(N)(=O)=O)c(Cc2cc(CN3CCC(O)CC3)cs2)c1C=O

MAK-UNK-1cb0e944-2
0.236

View
Cc1cc(CN2CCN(C(=O)CCl)CC2)ccc1NCCNCN1CCC(O)CC1

MAK-UNK-e4a48a85-18
0.236

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

MAK-UNK-e4a48a85-6
0.235

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NS(=O)(=O)c1ccc2scc(CN3CCC(O)CC3)c2c1

TRY-UNI-1fd04853-4
0.232

View
Cc1ccncc1NC(O)Cc1sccc1CN1CCC(O)CC1

SEB-EST-28768d06-1
0.229

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Cc1ccc(-c2c(CN3CCC(O)CC3)cnn2-c2cccc(C)c2)cc1

MAK-UNK-e4a48a85-3
0.229

View
CCNc1nscc1CN1CCC(O)CC1

PET-SGC-39d74636-1
0.228

View
C=CC(=O)NC1CCN(Cc2ccc(F)cc2)CC1

AHN-SAT-02ef6d10-2
0.226

View
Cc1ccc(OCC(=O)N2CCN(c3cnc(CN4CCC(O)CC4)cn3)CC2)cc1

MAK-UNK-acefcb18-21
0.225

View
Cc1cc(CN2CCN(C(=O)CCl)CC2)ccc1C1OC(CO)C(OCN2CCC(O)CC2)C1O

MAK-UNK-e4a48a85-19
0.225

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

MAK-UNK-e4a48a85-11
0.224

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

MAK-UNK-acefcb18-23
0.224

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Cc1ccc(OCC(=O)c2cc(CN3CCC(O)CC3)oc2C(F)(F)F)cc1

MAK-UNK-acefcb18-24
0.220

View
N#Cc1ccc(CNC(=O)N2CCOCC2)c(CN2CCC(O)CC2)c1

SAD-SAT-f25ee457-4
0.220

View
COc1ccc(-c2nc3ccc(NC(=O)C4CCN(Cc5ccc(C(F)(F)F)cc5)CC4)cc3o2)cc1

DRA-CSI-0a78d9ba-4
0.220

View
COc1ccc(-c2nc3ccc(NC(=O)C4CCN(Cc5ccc([N+](=O)[O-])cc5)CC4)cc3o2)cc1

DRA-CSI-0a78d9ba-3
0.220

View
Cc1ccncc1NC(=O)Nc1ccccc1CN1CCC(O)CC1

SAM-UNK-2684b532-8
0.219

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

MAK-UNK-acefcb18-22
0.219

View
CCNc1ncc(C#N)cc1CN1CCC(O)CC1

JAN-UNI-2e92c4b1-3
0.219

View
CCNc1ncc(C#N)cc1CN1CCC(O)CC1

PET-SGC-39d74636-2
0.219

View
Cc1cccc(CN2CCN(c3nc(CC(=O)NCN4CCC(O)CC4)cs3)CC2)c1

MAK-UNK-e4a48a85-17
0.218

View
NS(=O)(=O)CCNC(=O)c1cscc1CN1CCC(O)CC1

MAK-UNK-1cb0e944-12
0.218

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CN1CCN(c2ccc3oc(C4CCCCC4)cc(=O)c3c2)CC1

LYN-UNI-0d9431a4-4
0.218

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

DUN-NEW-f8ce3686-11
0.217

View
COc1ccc(-c2nc3ccc(NC(=O)C4CCN(Cc5ccccc5)CC4)cc3o2)cc1

DRA-CSI-0a78d9ba-1
0.217

View
CC(=O)C1CCN(Cc2ccsc2)CC1

MAK-UNK-212f693e-15
0.216

View
NS(=O)(=O)CCC(=O)Nc1cscc1CN1CCC(O)CC1

MAK-UNK-5e88aa6a-5
0.216

View
NS(=O)(=O)CCC(=O)Nc1cscc1CN1CCC(O)CC1

MAK-UNK-1cb0e944-3
0.216

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

MAK-UNK-e4a48a85-4
0.215

View
Cc1ccncc1NC(=O)Cc1ccccc1CN1CCC(O)CC1

SAM-UNK-2684b532-9
0.215

View
COc1ccc(-c2nc3ccc(NC(=O)C4CCN(Cc5ccc(Br)cc5)CC4)cc3o2)cc1

DRA-CSI-0a78d9ba-2
0.215

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

PET-SGC-908c18f3-1
0.214

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

MAR-UNI-9d4da90d-6
0.213

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

MAK-UNK-10dfa458-7
0.212

View
CC(=O)N[C@H](C(=O)NCC#CBr)[C@@H](C)OC1CCN(Cc2ccsc2)CC1

MAK-UNK-a7992eb3-14
0.211

View
Cc1ccncc1NC(=O)Cc1cc(C#N)ccc1CN1CCC(O)CC1

TRY-UNI-9f475305-1
0.211

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

MAK-UNK-5e88aa6a-10
0.210

View
CCN(CCN1CCCOCC1)CC1OCC(O)C1O

MAK-UNK-9955b1f3-4
0.210

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

MAK-UNK-1cb0e944-5
0.210

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

MAK-UNK-e4a48a85-7
0.209

View
CC(=O)NC(Cc1ccc(OC2CCN(Cc3ccsc3)CC2)cc1)C(=O)NCC#CBr

MAK-UNK-a7992eb3-11
0.208

View
COc1ccc(-c2nc3ccc(NC(=O)C4CCN(Cc5ccc(C)cc5)CC4)cc3o2)c(Br)c1

DRA-CSI-0a78d9ba-6
0.208

View
CNC(=O)OC1CCN(Cc2ccccc2)CC1

GIA-UNK-595fac82-5
0.207

View
CC(=O)Nc1ccc(CN2CCC(NC(=O)c3cncnc3)CC2)cc1

MAR-TRE-a9136c7b-89
0.206

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

MAK-UNK-1cb0e944-11
0.204

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

SAM-UNK-2684b532-10
0.204

View
COc1ccc(CN2CCC(C(=O)NCCN3CCOCC3)CC2)c(OC)c1

MAR-TRE-fd17a9b8-36
0.204

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CN1CCN(Cc2cccc(CNC(=O)Nc3cccnc3)c2)CC1

SAD-SAT-135344c3-9
0.202

View
COc1ccc(-c2nc3ccc(NC(=O)C4CCN(Cc5ccc([N+](=O)[O-])cc5)CC4)cc3o2)c(Br)c1

DRA-CSI-0a78d9ba-7
0.202

View
Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nc(-c2cccnc2)cs1

JOH-UNI-bfb4c0fd-1
0.200

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O=C(Nc1cccnc1)c1ccc(N2CCC(O)CC2)o1

ANT-DIA-3c79be55-5
0.200

View
Cc1cccc(CN2CCC(C#N)CC2)c1

JOO-PER-74f994a9-1
0.200

View
COc1ccc(-c2nc3ccc(NC(=O)C4CCN(Cc5ccccc5)CC4)cc3o2)c(Br)c1

DRA-CSI-0a78d9ba-5
0.198

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

MAK-UNK-e4a48a85-26
0.198

View
CC(=O)N1CCN(Cc2ccc3c(S(N)(=O)=O)c[nH]c3c2)CC1

JAN-GHE-1d98ec1c-4
0.198

View
Cc1ccc(CN2CCC(CN)CC2)cc1Cl

UNK-UNK-2ede4078-98
0.198

View
COc1ccc(-c2nc3ccc(NC(=O)C4CCN(Cc5ccc(CF)cc5)CC4)cc3o2)c(Br)c1

DRA-CSI-0a78d9ba-9
0.197

View
CN1CCN(c2ccc(F)cc2C(=O)N2CCC(C3CCNC3)CC2)CC1

LON-WEI-b2874fec-10
0.196

View
Clc1cccc(CN2CCC(c3ccc4cc3C4)CC2)c1

SAD-SAT-7d5528d9-21
0.196

View
O=C(S)C1CCN(Cc2ccccc2)CC1

GIA-UNK-5ec6c2b8-3
0.195

View
O=C(Nc1cccnc1)NC1CCN(Cc2ccsc2)CC1

MAK-UNK-009ebe36-10
0.194

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

SAM-UNK-903735bd-1
0.194

View
O=C(NCc1ccc(CN2CCC(O)C2)cc1)c1cncnc1

MAR-TRE-799db12b-52
0.194

View
Cc1cccc(Oc2cc3cnc(N(C)C)nc3cc2OCN2CCC(O)CC2)c1

MAK-UNK-e4a48a85-5
0.193

View
NS(=O)(=O)N1CCOC(c2cccc(N3CCC(O)CC3)c2)C1

MAK-UNK-1cb0e944-8
0.192

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

MAK-UNK-1cb0e944-4
0.192

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

MAK-UNK-5e88aa6a-7
0.192

View
N#Cc1ccc(CN2CCC(C3CCNC3)CC2)cc1

LON-WEI-5e7d1b3e-32
0.191

View
N#Cc1ccc(CN2CCC(C3CCNC3)CC2)cc1

LON-WEI-4d77710c-32
0.191

View
Cc1ccc(COC(=O)CCOC2CCN(Cc3ccsc3)CC2)cc1

MAK-UNK-acefcb18-31
0.191

View
CN1CCN(c2nc3c(c(=O)[nH]2)CCN(Cc2ccc(Br)o2)CC3)CC1

MAT-POS-ea426761-44
0.191

View
CCCCc1ccc(CN2CCC(C(=O)Nc3ccc4nc(-c5ccc(OC)cc5Br)oc4c3)CC2)cc1

DRA-CSI-0a78d9ba-8
0.191

View
C[C@H]1CO[C@H](CO)CN1Cc1cccc(CN2CCOCC2)c1

JOH-ILL-da934517-1
0.190

View
Cc1ccc(CN2CCC(C(=O)Nc3nnc(-c4ccccn4)o3)CC2)cc1

DRA-CSI-0a78d9ba-13
0.190

View
CC#Cc1cccc(CN2CCN(C(C)=O)CC2)c1

PAT-UNK-b2d83456-2
0.189

View
C#CC(=O)c1ccc(S(N)(=O)=O)c2cc(CN)n(CN3CCC(O)CC3)c12

HAR-NEW-e34cb1ae-2
0.189

View
Cc1ccncc1NC(=O)C1(CN2CCC(O)CC2)CCSC1

ASH-UNK-40b46b30-8
0.189

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CC1OC(n2cc(N)c(N)nc2=O)C(OCN2CCC(O)CC2)C1O

MAK-UNK-5e88aa6a-3
0.189

View
CC(=O)NC=Cc1c[nH]c2c(CN3CCC(O)CC3)cc(F)cc12

SAM-UNK-83e03154-1
0.189

View
COc1ccc(-c2nc3c(Cl)nc(NC(=O)C4CCN(Cc5ccc([N+](=O)[O-])cc5)CC4)nc3n2C)cc1

DRA-CSI-0a78d9ba-15
0.189

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

MAK-UNK-1cb0e944-10
0.189

View
CC(NCc1c[nH]c2nccnc12)c1cc(F)ccc1N1CCC(O)CC1

RED-RED-10c9212c-52
0.188

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Discussion:

Contributor: Maksym Voznyy - Sun, 29 Mar 2020 00:41:57 +0000