Molecule Details

JOH-IMS-0f19a540-5 View Submission
N[C@@H](C1CC1)N1CCCCCC1
Molecular Properties
SMILES:
N[C@@H](C1CC1)N1CCCCCC1
MW: 168.16
Fraction sp3: 1.0
HBA: 2
HBD: 1
Rotatable Bonds: 2
TPSA: 29.26
cLogP: 1.56
Covalent Warhead: ✗
Covalent Fragment: ✗

non_ring_acetal

acyclic N-C-N

C[C@H](CSC1CCCC1)N1CCCCCC1

JOH-IMS-7e73aedd-3
0.277

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C1CCCN(C2CCNCC2)CC1

JOH-IMS-7e73aedd-6
0.244

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C1CCCN(C2CCOCC2)CC1

JOH-IMS-7e73aedd-10
0.214

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C1CCCN(C2CCOCC2)CC1

JOH-IMS-0f19a540-4
0.214

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N#CC(F)C1CC1

ABI-SAT-128a7dc3-4
0.206

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

BRU-LEF-cf996d6c-1
0.189

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

JOH-IMS-7e73aedd-5
0.184

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

SAD-SAT-65574d3f-6
0.176

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

MAK-UNK-750cfbcc-5
0.173

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O=C(CCl)N1CCCCCC1

SAD-SAT-d8079f6f-5
0.171

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CC[C@](C)(CC(F)F)N1CCCCCC1

JOH-IMS-0f19a540-6
0.170

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O=C(CCl)N1CCN(C(c2cc(Cl)cc(Cl)c2)C2CCCCC2)CC1

GIA-UNK-4de5abb1-3
0.167

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

MAX-MCD-98db36d7-1
0.167

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O=C(CCl)N1CCCCCCC1

SAD-SAT-d8079f6f-6
0.167

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N#C[C@@H](N)C1CCOCC1

MAK-UNK-be3f299e-3
0.163

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NC(NC(=O)Cc1cncnc1)C1CC1

MAK-UNK-748f8b7a-16
0.161

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

GIA-UNK-5ec6c2b8-2
0.160

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N#CC(N)C1CCOC1

MAK-UNK-be3f299e-10
0.159

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O=C(CCl)N1CCC(C(=O)N2CCCO2)CC1

MAK-UNK-704ed37c-2
0.158

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C#CC(=O)OCN1CCCC(N(CC2CCCCC2)C2CCC(O)CC2)C1

WAR-XCH-72a8c209-13
0.158

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

VIK-SYN-9a3d118a-5
0.158

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CC(C)NC1CCN(c2ccc(S(N)(=O)=O)cc2)CC1

WAR-XCH-b6889685-23
0.155

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NS(=O)(=O)c1ccc(N2CCC(N3CCCCCC3)CC2)cc1

WAR-XCH-b72a1bbc-11
0.155

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

JAR-IMP-ed466bb3-20
0.154

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O=C(CCl)N1CCN(C(c2ccccc2)C2CCCCC2)CC1

GIA-UNK-20b63697-6
0.154

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C#CC1CCCN(S(=O)(=O)C=C)C1

TOB-UNK-c2aba166-6
0.154

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C#Cc1ncnc2[nH]c(C3CCCN(C(=O)CCl)C3)nc12

SEL-UNI-49ab05bd-4
0.154

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C[C@@H](NC(=O)N1CCCCCO1)[C@@H]1CCOC1

RAF-POL-950dada1-10
0.154

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NS(=O)(=O)c1ccc(N2CCC(N3CCCCC3)CC2)cc1

WAR-XCH-b72a1bbc-10
0.153

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NC1CN(C(N)c2ccsc2)CCC1O

RAF-SAT-b3ff87a1-3
0.153

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O=C(CCl)N1CCC(C(=O)N2CONO2)CC1

MAK-UNK-704ed37c-8
0.153

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CCCC(O)N1CCC(O)CC1

MAK-UNK-5e88aa6a-11
0.152

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

VIR-GIT-7b3d3065-2
0.151

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

VIK-SYN-9a3d118a-3
0.151

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

AAR-POS-0daf6b7e-9
0.151

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NC(O)C1CCCC1C(C1C=CC=C1)N1C=CC(O)C=C1

WES-WAB-adc860f2-1
0.150

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

DAR-DIA-eace69ff-30
0.149

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N#Cc1cc2c(nc1SCC(N)=O)CCCCC2

MAR-TRE-14ce9fd6-22
0.149

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

DAR-DIA-eace69ff-31
0.149

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c1ccc(CN2CCCCCC2)cc1

JOH-IMS-7e73aedd-4
0.149

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

MAK-UNK-750cfbcc-1
0.149

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CCc1cc(N2CCCCCC2)c2[nH]cc(CN(C)C)c2c1

DAR-DIA-eace69ff-25
0.147

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

DAR-DIA-eace69ff-22
0.147

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COc1ccccc1OCC(NC(=O)c1cc(=O)[nH]c2ccccc12)N1CCCCC1

DAR-DIA-8e329c92-7
0.146

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NS(=O)(=O)c1ccc(N2CCC(CN3CCCCCC3)CC2)cc1

WAR-XCH-b72a1bbc-20
0.145

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

DAR-DIA-eace69ff-23
0.145

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COc1cc(N2CCCCCC2)c2[nH]cc(CN(C)C)c2c1

DAR-DIA-eace69ff-21
0.145

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CC1CCCCN1C(=O)CCl

MAK-UNK-f983951f-27
0.143

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O=C1Nc2cc(N3CCCC3)ccc2C1=O

LOR-NOR-30067bb9-1
0.143

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CCC(C)N1CCN(c2ccc(C3NC(=O)c4ccccc43)cc2S(N)(=O)=O)CC1

DRV-UNK-dd7f8c68-8
0.143

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NS(=O)(=O)c1ccc(N2CCC(CN3CCCCC3)CC2)cc1

WAR-XCH-b72a1bbc-19
0.143

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CCC(C)N1CCN(c2ccc(C3NC(=O)c4ccccc43)cc2S(N)(=O)=O)CC1

DRV-UNK-64047f27-7
0.143

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O=C(CC(=O)N1CCOCC1)NC1CCCCC1

GIA-UNK-3f36037a-1
0.143

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O=C(CCl)N1CCCCC1

SAD-SAT-d8079f6f-3
0.143

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C1CCCC2CCCCCCC(CC1)C1CCC2CC1

DYE-UNK-7d027605-2
0.143

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

MAK-UNK-e4a48a85-13
0.143

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NC1CCC(CC(C2CNCCS2)N2CC(O)CC(S(N)(=O)=O)C2)CC1

PHF-FNM-1b4974f8-1
0.141

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O=C1C[C@@H]2CC[C@H](C1)N2c1ncnc2[nH]ccc12

RAF-POL-950dada1-7
0.141

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CN1CCC(C(=O)NC2CCCCC2NC(=O)C2CCCCC2)CC1

GIA-UNK-d2defdc3-3
0.140

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CC(C)N(C)C1CCN(c2ccc(S(N)(=O)=O)cc2)CC1

WAR-XCH-b6889685-53
0.140

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

GIA-UNK-595fac82-1
0.140

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O=C(CCl)N1CCC(C(=O)N2CCNO2)CC1

MAK-UNK-704ed37c-5
0.140

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NC(=O)C1CCN(C(=O)CCl)CN1

MAK-UNK-704ed37c-14
0.140

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

MAK-UNK-704ed37c-13
0.140

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CC(N)C1CCCN(S(=O)(=O)c2c[nH]c3nccc(Cl)c23)C1

MAR-TRE-3159af1a-62
0.139

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N#Cc1cc2c(nc1SCC(N)=O)CCC2

MAR-TRE-1c920f6f-38
0.138

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C[C@H]1NCC[C@@H]1C(=O)N1CCC[C@H]2CNC[C@H]21

RAF-POL-9fce0577-5
0.138

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

GIA-UNK-995df016-5
0.138

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Cc1cc(N2CCC(C)N(Cc3ccccc3)CC2)n2ncnc2n1

WIL-UNI-d4749f31-8
0.138

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O=S(=O)(F)c1ccc(S(=O)(=O)N2CCCCC2)cc1

SAD-SAT-2fd372d1-6
0.137

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COc1ccc(S(=O)(=O)N2CCC(C(N)=O)CC2)cc1C(=O)NC(C)C

MAR-TRE-fd17a9b8-4
0.137

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CC(NC(=O)c1cncnc1)c1nnc2n1CCCCC2

MAR-TRE-4f781e27-38
0.137

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O=C(NCC(c1cccc(O)c1)N1CCCC1)c1cncnc1

MAR-TRE-799db12b-48
0.137

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O=C(NC(=O)C1CCCN(C(=O)C2CCNCC2)C1)c1cncnc1

MAR-TRE-a9136c7b-44
0.137

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CC(N)C1CCN(S(=O)(=O)c2c[nH]c3nccc(Cl)c23)CC1

MAR-TRE-3159af1a-39
0.137

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N#Cc1cc2c(nc1SCC(N)=O)CCCC2

MAR-TRE-14ce9fd6-20
0.136

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CC[C@@H](N)[C@@H](C)C1N=CC(C(C)C2CCC(O)CC2)N1

JON-UNI-4b544d07-4
0.136

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CC(=O)N1CCN(C(c2cccs2)C2C(O)CCCN2Cc2ccccc2)CC1

MAK-UNK-b1d4dcd7-6
0.136

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N[C@@H](C(=O)Nc1ccc(N2CCNC(=O)C2)nc1)C1CCOCC1

MAR-TRE-9c797165-28
0.136

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O=C(CCl)N1CCC(C(=O)N2CNCO2)CC1

MAK-UNK-704ed37c-6
0.136

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CC(C)OC(=O)CSc1nc2c(cc1C#N)CCCCC2

MAR-TRE-1c920f6f-56
0.135

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NC(=O)C1CCN(C(=O)CCl)OC1

MAK-UNK-704ed37c-15
0.135

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

MAK-UNK-750cfbcc-3
0.135

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

MAR-TRE-6a44bbf2-79
0.135

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NS(=O)(=O)c1ccc(N2CCC(CSC3CCCCC3)CC2)cc1

WAR-XCH-b72a1bbc-33
0.134

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O=C(C1CCN(c2ccncc2)CC1)N1CCCCC1

GIA-UNK-30c7cb75-1
0.133

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

ALE-SYG-bac15da4-1
0.133

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

SAD-SAT-2fd372d1-3
0.133

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NC(=O)[C@H]1CC[C@@H](CN(Cc2ccoc2)C2CC2)C1

LIZ-THE-8e85e675-1
0.132

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CN1CCCC1c1cccnc1

KTA-UNK-dac325de-1
0.132

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C[C@H]1C[C@H](C(=O)Nc2ccc(N3CCCC3=O)cn2)CCN1

MAR-TRE-7f7bb9f0-31
0.132

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CN1CCCCCCN(Cc2cccnc2)[C@H]2CCC[C@H]2C1=O

MAT-POS-ea426761-26
0.132

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COC(=O)C(c1ccccc1Cl)N1CCC(S)/C(=C/C(=O)O)C1

JOH-UNI-591f77bd-1
0.132

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COC(=O)C(c1ccccc1Cl)N1CCC(S)/C(=C\C(=O)O)C1

JOH-UNI-a5c0a47e-3
0.132

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NC(=O)c1cc(S(=O)(=O)N2CCC(C(N)=O)CC2)cs1

MAR-TRE-fd17a9b8-16
0.131

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CC(=O)Nc1cccc(N2CCCC2O)c1

MAK-UNK-c8c8f7e2-26
0.131

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CC(=O)Nc1cccc(N2CCCC2O)c1

MAK-UNK-7a704a63-13
0.131

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OCC1CCCN1c1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-80
0.131

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O=C(c1ccc2c(c1)OCO2)N1CCCCCC1

AAR-POS-0daf6b7e-43
0.131

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CC(C)CN1CCN(c2ccc(C3NC(=O)c4ccccc43)cc2S(N)(=O)=O)CC1

DRV-UNK-dd7f8c68-6
0.131

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Discussion:

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