Molecule Details

MAK-UNK-0cb6a3ad-6 View Submission
CC(=O)OC1CC(C)CCC1C(C)C
Molecular Properties
SMILES:
CC(=O)OC1CC(C)CCC1C(C)C
MW: 198.306
Fraction sp3: 0.92
HBA: 2
HBD: 0
Rotatable Bonds: 2
TPSA: 26.3
cLogP: 3.0103
Covalent Warhead: ✗
Covalent Fragment: ✔️
Source
Mcule: MCULE-9774394174
Mcule Ultimate: XHXUANMFYXWVNG-UHFFFAOYSA-N
MolPort: MolPort-001-793-924

Carboxylic acid esters

Ester

O=C(CCl)N1CCCC(c2nc3ccccc3s2)C1

AAR-POS-d2a4d1df-30

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

MAK-UNK-0cb6a3ad-5
0.405

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C=CC(N)C1CCC(C)CC(CC(=C)C)OC1C

DUR-UNK-9c20be0f-1
0.250

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

TIM-UNK-7a1fe160-1
0.229

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

MAK-UNK-0cb6a3ad-7
0.224

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CC(Cl)C(=O)NC1CC1

MAK-UNK-f983951f-9
0.217

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CC(NC(=O)CCl)C1CC1

MAK-UNK-f983951f-16
0.196

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

RAF-POL-950dada1-1
0.190

View
CC(Cl)C(=O)NC(=O)NC1CC1

MAK-UNK-f983951f-19
0.189

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CCC(CC)C(NC(C)=O)C1C(NC(=N)N)CC(C(=O)O)C1O

KEI-TRE-fa9ada3e-14
0.186

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CC(Cl)C(=O)NC(C)C1CC2CCC1C2

MAK-UNK-f983951f-7
0.183

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CC1CCC2CCCCC2C1

___-UNK-d93d40ad-1
0.180

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CC/C(=C\C=O)C(NC(=O)NC1CC1)C(=O)NC(C)=O

JAL-FNM-6aee6781-1
0.176

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CC1CCN(C(=O)CCl)CC1

SAD-SAT-d8079f6f-4
0.176

View
CC1CCC(OCc2ccsc2)C(CN2CCN(C(=O)CCl)CC2)C1

MAK-UNK-e4a48a85-24
0.176

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C=CS(=O)(=O)NC1CCN(C(C)=O)CC1

DAV-IMP-59dd6621-21
0.175

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CC(=O)O[C@@H]1O[C@H](OC(C)=O)[C@H]2C=C([C@@]3(C)CCCC(C)(C)C3)CC[C@@H]12

KEN-UNK-444762e5-1
0.175

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CC(=O)O[C@@H]1O[C@H](OC(C)=O)[C@H]2C=C([C@]3(C)CCCC(C)(C)C3)CC[C@@H]12

KEN-BAY-d8ca960f-1
0.175

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C[C@H]1CC[C@H](CC(=O)Nc2cccnc2)CC1

MED-UNK-e6e8ef8a-3
0.174

View
CC(C)=C1CC[C@@H](C)CC1=O

AAR-POS-fca48359-17
0.173

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CC(C)=C1CCC(C)CC1=O

MAK-UNK-0cb6a3ad-9
0.173

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COc1cccc(C(F)C2CCN(C(C)=O)CC2)c1

JON-UNI-bb9dc649-6
0.169

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CN1[C@H]2CC[C@H]1CC(OC(=O)[C@@H](CO)c1ccccc1)C2

MAR-TRE-fffca54f-75
0.169

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CC(Cl)C(=O)NC12CC3CC(CC(C3)C1)C2

MAK-UNK-f983951f-3
0.167

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CC(=O)NC1CCC(Oc2cncnc2)C(C)C1CCNC(=O)NC1CCCCC1

MAK-UNK-f2409524-37
0.165

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CC(=O)O[C@H]1OC[C@@H]2C=C([C@@]3(C)CCCC(C)(C)C3)CC[C@@H]21

KEN-BAY-a5d2a46d-1
0.165

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CC(C)COc1ccc(C(C)NC(=O)C2CCN(C(=O)CCl)CC2)cc1

SAD-SAT-29425be4-28
0.165

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CCP(CC)(CC)=[Au]S[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O

JOH-UNI-44664832-2
0.164

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CC(NC(=O)NC(=O)CCl)C1CC2CCC1C2

MAK-UNK-f983951f-18
0.164

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CC(C)N(C)C(=O)C1CC2CC1CN2C(=O)CCl

MAK-UNK-3f402c2b-28
0.164

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CC1CCC2(CC1)OCC2C

MAK-UNK-0cb6a3ad-4
0.163

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

JOH-IMS-cc7b4c67-7
0.162

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CC1CCCC(C2CN(C(=O)CS)CCN2C2CCCCC2N2CCOCC2)C1

KAT-FAI-9b65c29e-3
0.161

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COC(=O)C(C)n1ccn(C(C)C(=O)OC)c1=[Au+]Cl

MAR-TRE-d3c2bf0e-71
0.161

View
CC(=O)N1CC2CC1CN2C(=O)CCl

MAK-UNK-3f402c2b-29
0.161

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C[C@@H]([C@H](NC(=O)c1cc(Cl)cc(Cl)c1CO)C(O)S(=O)(=O)O)[C@H]1C[C@H]1O

CLI-SEL-e6be0654-1
0.160

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CC(=O)O[C@@H]1OC[C@H]2C=C(C3(C)CCCCC3)CC[C@H]21

KEN-BAY-1e910e25-1
0.160

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CC(O)C1N=CNC1=O

ASH-UNK-e28bb067-10
0.160

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CC(=O)N[C@H](C(=O)NCC#CBr)[C@H](C)OC1CCCN(Cc2ccccc2)C1C

MAK-UNK-1bb0b7ee-13
0.160

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CC(=O)Nc1cnccc1CC(COC=O)OC(=O)NC1CCCCC1

MAK-UNK-f2409524-21
0.159

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CC(=O)O[C@@H]1OC2OC(=O)[C@H](C)C3=C([C@@]4(C)CCCC(C)(C)C4)CCC1C32

MAR-UNI-c84db004-1
0.159

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CC1C(O)CCCN1C(c1ccccc1)c1cc(CN(C)C(=O)NC2CC2)no1

IFT-SAT-023cfffe-4
0.158

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Cc1cc(O)ccc1NC(=O)[C@H](C)N1CC(C)C1

RAF-POL-b61b4b25-4
0.157

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CN(C)[C@H](C(=O)c1ccc2c(c1)OCO2)C1CCC1

JOH-IMS-0f19a540-7
0.157

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CCOC(=O)C(C(=O)OCC)N(C=O)c1c[nH]nc1CCl

MAR-TRE-423310b6-75
0.157

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CCCC(C)NC(=O)COc1ccccc1

ALE-UNK-fca05062-8
0.156

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

GIA-UNK-595fac82-1
0.156

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COc1ncc(Cl)cc1C(=O)[C@@H]1O[C@H](C)C[C@H]1C=O

CLI-TLC-e8bfb023-1
0.156

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

JOH-IMS-cc7b4c67-3
0.155

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

JOH-IMS-cc7b4c67-6
0.155

View
O=C(Cl)N1CCC(Nc2ccsc2)CC1

MAK-UNK-212f693e-20
0.154

View
CNS(=O)(=O)c1ccc(C(C)NC(=O)C(=O)NC2CCC(NS(C)(=O)=O)CC2)cc1

VIJ-CYC-1a381570-8
0.154

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

MAK-UNK-acefcb18-16
0.154

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

JOH-IMS-cc7b4c67-5
0.153

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CCOC(=O)C(C)n1ccn(C(C)C(=O)OCC)c1=[Au+]Cl

MAR-TRE-d3c2bf0e-80
0.153

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CC(=O)O[C@@H]1O[C@H](OC(C)=O)[C@H]2CC([C@]3(C)CCCC(C)(C)C3)=CC[C@@H]12

KEN-BAY-d83a0d65-1
0.152

View
CC(=O)O[C@@H]1O[C@H](OC(C)=O)[C@H]2CC([C@@]3(C)CCCC(C)(C)C3)=CC[C@@H]12

KEN-BAY-2a84be4b-1
0.152

View
C[C@H]1C[C@@H]1[C@@H](C)[C@H](NC(=O)c1cc(Cl)ccc1O)C(O)S(=O)(=O)O

CLI-SEL-8a9c31f1-1
0.152

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CC(Cl)C(=O)N1CCOCC1

MAK-UNK-f983951f-6
0.151

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O=C(CCl)NC1CCCCC1

SAD-SAT-edc8a235-1
0.151

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COc1ccnc(C(F)C2CCN(C(C)=O)CC2)c1

JON-UNI-bb9dc649-13
0.151

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COc1cccc(C(F)C2CCN(C(C)=O)CC2)c1OC

JON-UNI-bb9dc649-8
0.151

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CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)C(C)C

CLI-TLC-0c07150b-1
0.150

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CC(Cl)C(=O)NC(=O)NC12CC3CC(CC(C3)C1)C2

MAK-UNK-f983951f-4
0.150

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COc1ncc(NC(=O)[C@@H]2CCN[C@@H](C)C2)cc1C(N)=O

MAR-TRE-67513f76-57
0.150

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CS(=O)(=O)C1CCC(CF)C(C#N)C1

ABI-SAT-ddc50085-3
0.150

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Cc1cc(CN(C)C(=O)NC2CC2)no1

AAR-POS-d2a4d1df-9
0.149

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

MAR-TRE-6a44bbf2-66
0.149

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

MAK-UNK-750cfbcc-4
0.149

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CCC(C)C(Nc1c[nH]nc1CCl)C(=O)O

MAR-TRE-423310b6-83
0.149

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CCOC(=O)[C@@H](Cc1cc(I)c(O)c(I)c1)NC(C)=O

MAR-TRE-e86a56b5-9
0.149

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CSc1cccc(/C(Cl)=C/C2CCN(C(C)=O)CC2)c1SC

JON-UNI-bb9dc649-19
0.149

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COc1cccc(/C(F)=C/C2CCN(C(C)=O)CC2)c1

JON-UNI-bb9dc649-20
0.149

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CC(=O)N[C@H](C(=O)NCC#CBr)[C@@H](C)OC1CS(=O)(=O)C1

MAK-UNK-1bb0b7ee-10
0.149

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CCCCOC(=O)N1CCCC(c2nn(C)c(=O)n2CC)C1

MAT-POS-ea426761-32
0.148

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

VIK-SYN-9a3d118a-3
0.148

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COC(=O)CC(C)n1ccn(C(C)CC(=O)OC)c1=[Au+]Cl

MAR-TRE-d3c2bf0e-60
0.148

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

JOH-UNI-8a168a37-1
0.148

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CC1CCN(C(=O)c2cc[nH]n2)C(CNc2nc(C3CCC3)ns2)C1

KUS-THE-322b9b63-4
0.147

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CC1CCCC(OCc2cccc(NC(=O)NC(C)c3ccn[nH]3)c2)C1

BAR-COM-4e090d3a-63
0.147

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COc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(NC(C)=O)cc3)CC2)cc1

MAT-POS-b5746674-56
0.147

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CC(=O)N(C(=O)NC1CC1)C1=CNCC=C1C

SEL-UNI-8426c22c-3
0.147

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

DAV-CRI-e1c2b579-1
0.147

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CC1CC1C#N

MAK-UNK-9b4e5ff2-1
0.146

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CC(=O)Nc1cncc2c1CCN(C(=O)NC1CCCCC1)C2

DOU-UNK-b5326f8f-3
0.146

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O=C(CCl)NC1CC1

MAK-UNK-f983951f-25
0.146

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

GIA-UNK-995df016-1
0.145

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CC(=O)Nc1cccc(N2CC(C)CC2=O)c1

MAK-UNK-c8c8f7e2-43
0.145

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CNC(=O)OC1CCN(Cc2ccccc2)CC1

GIA-UNK-595fac82-5
0.145

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CCOC(=O)C(Nc1c[nH]nc1CCl)C(C)C

MAR-TRE-423310b6-23
0.145

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CNC(=O)OC1CCN(C(=O)c2ccccc2)CC1

GIA-UNK-595fac82-2
0.145

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C=C1CC1C(=O)NC(C)c1ccc(S(=O)(=O)NC)cc1

VIJ-CYC-1a381570-5
0.145

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C[C@@H]1CC(=O)N([C@H](Cc2ccc(O)cc2)C(=O)O)C1=O

MAR-TRE-e86a56b5-21
0.145

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COc1ccc(C#N)cc1C(=O)N[C@H](C=O)C1CC1

CLI-TLC-bf000c24-1
0.145

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CC(=O)CC1CCN(c2cccnc2)C(=O)N1c1cccnc1

EMI-TUK-6c6b371f-1
0.145

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CC(=O)CC1CCN(c2cccnc2)C(=O)N1c1cccnc1

EMI-TUK-b780fc43-1
0.145

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CC(C)Cn1cc(NC(=O)NC2CCCCCC2)c2ccccc2c1=O

LON-WEI-4d77710c-27
0.145

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CC(=O)Nc1cnccc1NC(C=O)NC(=O)NC1CCCCC1

MAK-UNK-f2409524-19
0.145

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CC(C)Cn1cc(NC(=O)NC2CCCCCC2)c2ccccc2c1=O

LON-WEI-5e7d1b3e-27
0.145

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

JOH-IMS-cc7b4c67-2
0.145

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CC(C)Cn1cc(NC(=O)NCCN2CCC(C)CC2)c2ccccc2c1=O

MAT-POS-2492181e-7
0.144

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Discussion:

Contributor: Maksym Voznyy - Fri, 03 Apr 2020 06:35:39 +0000