Molecule Details

JOH-IMS-7e73aedd-3 View Submission
C[C@H](CSC1CCCC1)N1CCCCCC1
Molecular Properties
SMILES:
C[C@H](CSC1CCCC1)N1CCCCCC1
MW: 241.19
Fraction sp3: 1.0
HBA: 2
HBD: 0
Rotatable Bonds: 4
TPSA: 3.24
cLogP: 3.93
Covalent Warhead: ✗
Covalent Fragment: ✗

O=C(c1ccc2c(c1)OCO2)N1CCCCCC1

AAR-POS-0daf6b7e-43

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Cc1ccc(OCC(=O)N2CCN([C@H](C)CSC3CCCC3)CC2)cc1

JOH-IMS-cc7b4c67-6
0.408

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C[C@H](CSC1CCCC1)c1ccc2c(c1)OCO2

JOH-IMS-0f19a540-11
0.284

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N[C@@H](C1CC1)N1CCCCCC1

JOH-IMS-0f19a540-5
0.277

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CC(CNCC1CCCO1)N1CCN(C)CC1

MAK-UNK-b1917cc8-4
0.224

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

WAR-XCH-b72a1bbc-33
0.222

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CCP(CC)(CC)=[Au]SC1CCCCC1

ANT-OPE-3ffdc102-1
0.204

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

BRU-LEF-cf996d6c-1
0.190

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

JOH-IMS-7e73aedd-5
0.186

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

MAR-TRE-1c920f6f-56
0.185

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

MAK-UNK-acefcb18-17
0.183

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N#Cc1cc2c(nc1SC1CCCCC1O)CCCC2

MAR-TRE-14ce9fd6-46
0.182

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C[C@@H](CC(=O)N1CCN(C)CC1)OCC1CCCCC1

JOH-IMS-cc7b4c67-3
0.181

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C[C@H](CS[C@H]1CCO[C@@H]1C)CN1CCC=C(F)C1

JOH-ILL-98f23d0b-2
0.179

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C[C@H](CS[C@H]1CCO[C@@H]1C)C(=O)N1CCN(C)CC1

JOH-IMS-cc7b4c67-5
0.178

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CC(CSC1CCCC1)OCCN(C(=O)C1CCSc2ccc(Cl)cc21)c1cccnc1

MAK-UNK-d508046f-5
0.178

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

VIK-SYN-9a3d118a-3
0.177

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

JOH-IMS-0f19a540-6
0.175

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

WAR-XCH-72a8c209-12
0.175

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CCOC(=O)CSc1nc2c(cc1C#N)CCCC2

MAR-TRE-1c920f6f-17
0.175

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

GIA-UNK-995df016-1
0.175

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CC(=O)NCCc1c[nH]c2c(N3CCCC3C(N)=O)cccc12

TAM-UNI-c140e31a-16
0.172

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CC1CCCCN1C(=O)CCl

MAK-UNK-f983951f-27
0.172

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

AAR-POS-0daf6b7e-19
0.172

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

VIR-GIT-7b3d3065-3
0.172

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C[C@H](OCC1CCCCC1)C(=O)N1CCN(C)CC1

JOH-IMS-cc7b4c67-7
0.171

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

MAX-MCD-98db36d7-1
0.171

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CCOC(=O)CSc1nc2c(cc1C#N)CCCCC2

MAR-TRE-1c920f6f-15
0.171

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C1CCCN(C2CCOCC2)CC1

JOH-IMS-0f19a540-4
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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C#CCSc1nc2c(cc1C#N)CCCC2

MAR-TRE-14ce9fd6-96
0.167

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C1CCCN(C2CCOCC2)CC1

JOH-IMS-7e73aedd-10
0.167

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C1CCCN(C2CCNCC2)CC1

JOH-IMS-7e73aedd-6
0.167

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

GIA-UNK-995df016-5
0.164

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

VIK-SYN-9a3d118a-5
0.164

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

SAD-SAT-65574d3f-6
0.161

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

DRV-UNK-dd7f8c68-8
0.161

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

DRV-UNK-64047f27-7
0.161

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CCC(C(=O)NC1C2CCCCN(C(=O)C3CCOC3C)C21)C(C)C

UNK-CYC-68f84b31-16
0.161

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CCCC(O)N1CCC(O)CC1

MAK-UNK-5e88aa6a-11
0.161

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

MAK-UNK-750cfbcc-5
0.159

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

JOH-UNI-8a168a37-1
0.159

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O=C(CC(CS[Au])C(=O)O[Na])O[Na]

JOH-UNI-42710746-1
0.158

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COC1CCN([C@H](C)Cc2ccc3c(c2)OCO3)CC1

JOH-IMS-7e73aedd-1
0.156

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

DAR-DIA-eace69ff-30
0.156

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

GIA-UNK-4de5abb1-3
0.156

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

DAR-DIA-eace69ff-31
0.156

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O=C(CCl)N1CCCCCC1

SAD-SAT-d8079f6f-5
0.154

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

DAR-DIA-eace69ff-25
0.154

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

DRR-IMP-11d47bff-1
0.154

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

DAR-DIA-eace69ff-22
0.154

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Nc1cncc(NC(=O)CC2CCCCC2)c1

SID-ELM-2583a2cd-16
0.153

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CN(C1CCCCC1)C1CCN(c2ccc(S(N)(=O)=O)cc2)CC1

WAR-XCH-b6889685-55
0.153

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C[C@H](C(=O)Nc1cccnc1)C1CCCCC1

MED-UNK-e6e8ef8a-1
0.153

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

DAR-DIA-eace69ff-23
0.152

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

DAR-DIA-eace69ff-21
0.152

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

GIA-UNK-995df016-13
0.152

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O=C(CCl)N1CCCCCCC1

SAD-SAT-d8079f6f-6
0.151

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

MAK-UNK-10dfa458-9
0.151

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

MAK-UNK-af83ef51-2
0.151

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

GIA-UNK-995df016-6
0.150

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

WAR-XCH-72a8c209-13
0.149

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

GIA-UNK-d2defdc3-3
0.149

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CCCC(Cl)C(=O)N1CCC(C(=O)N(C)C(C)C2=CCCC(C#N)=C2)CC1

ASH-SAT-43770c7d-6
0.149

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CNc1cncc(NC(=O)CC2CCCCC2)c1

SID-ELM-2583a2cd-19
0.149

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

GIA-UNK-5ec6c2b8-2
0.148

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

VIK-SYN-9a3d118a-1
0.148

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CNC(=O)N1C=CC(NC([C@@H]2CCCC[C@H]2N)S(N)(=O)=O)=CC1

JON-UNI-57097b3f-4
0.146

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

WAR-XCH-72a8c209-9
0.146

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

WAR-XCH-72a8c209-5
0.146

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CC(C)=CCN1CCC(O)CC1

MAK-UNK-5e88aa6a-12
0.145

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

MAK-UNK-0cb6a3ad-7
0.145

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

WAR-XCH-b6889685-23
0.145

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

MAR-TRE-14ce9fd6-20
0.145

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

RAF-POL-950dada1-10
0.145

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CC(=O)CSc1nc2c(cc1C#N)CCCC2

MAR-TRE-1c920f6f-25
0.145

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

GIA-UNK-20b63697-6
0.145

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C[C@H](CS[C@H]1CCO[C@@H]1C)c1cccc(Cl)c1

JOH-ILL-b8b12274-1
0.145

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CN(C)c1cncc(NC(=O)CC2CCCCC2)c1

SID-ELM-2583a2cd-15
0.145

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Cc1c(N)cncc1NC(=O)C(C)C1CCCCC1

TRY-UNI-714a760b-13
0.145

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

JUL-TUD-06b2044f-114
0.145

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CC(NC(=O)c1cncnc1)c1nnc2n1CCCCC2

MAR-TRE-4f781e27-38
0.145

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

MAR-TRE-fd17a9b8-4
0.145

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CCC(CC)[C@@H](O)CNC(=O)Nc1ccccc1SC1CCCC1

AAR-UNI-c25c2f1e-14
0.145

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CC(C)NC(=O)C1CCN(CCc2c[nH]c3ncccc23)CC1

MAR-TRE-3159af1a-84
0.144

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CC(C)CC(=O)Nc1ccc(N2CCC(C(=O)NC3CCCCC3)CC2)nc1

MAR-TRE-f6f5f473-76
0.144

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CC(=O)N1CCN(C(=O)CC[C@@H]2CCC[C@H]2C[C@@H]2CCC[C@H]2[C@H](C)C2CCOCC2)CC1

JON-UNI-2a110085-1
0.143

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CNC(=O)N1CCN(C(C)=C(CO)SC)CC1

JON-UNI-57097b3f-3
0.143

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

JAR-IMP-ed466bb3-20
0.143

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Cc1cc2c(cc1C)[C@H](C(=O)N1CCCC[C@@H]1c1cn[nH]c1)CO2

JAG-UCB-1d922829-7
0.143

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CC(Sc1nc2c(cc1C#N)CCCCC2)C(=O)O

MAR-TRE-14ce9fd6-5
0.143

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

ALE-SYG-bac15da4-1
0.143

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C/C(=C/CCNc1cncnc1)NC1CCCCC1

MAK-UNK-f2409524-13
0.143

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Cc1cc2c(cc1C)C(C(=O)N1CCCCC1c1cn[nH]c1)CO2

MAT-POS-6da3605a-1
0.143

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CC(C)[C@H](C(=O)Nc1ccc(N)nc1)S(=O)(=O)C1CCCCC1

MAR-TRE-f6f5f473-28
0.143

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CO[C@@H]1COC[C@H]1NC(=O)N1CCC[C@@H]1CN

RAF-POL-f691468c-2
0.143

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O=C(O)CNC(=O)C1C(=O)N(C2CCCCC2)C(=O)N(C2CCCCC2)C1=O

MAR-TRE-fffca54f-45
0.143

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

MAR-TRE-6a44bbf2-66
0.143

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

MAK-UNK-750cfbcc-4
0.143

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CC(CC1CCCCC1)C1Cc2c(ccc(O)c2O)C(CN)O1

MAK-UNK-01147c51-7
0.143

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Discussion:

Contributor: John Thurmond, IMSA - Fri, 05 Feb 2021 21:58:46 +0000