Molecule Details

MAK-UNK-0cb6a3ad-5 View Submission
CC1CCC(C(C)C)C(O)C1
Molecular Properties
SMILES:
CC1CCC(C(C)C)C(O)C1
MW: 156.269
Fraction sp3: 1.0
HBA: 1
HBD: 1
Rotatable Bonds: 1
TPSA: 20.23
cLogP: 2.4395
Covalent Warhead: ✗
Covalent Fragment: ✔️
Source
Enamine BB: EN300-92163
Enamine SCR: Z1255438640
Mcule: MCULE-3070949324
MolPort: MolPort-000-849-729

O=C(CCl)N1CCCC(c2nc3ccccc3s2)C1

AAR-POS-d2a4d1df-30

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

TIM-UNK-7a1fe160-1
0.405

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CC(=O)OC1CC(C)CCC1C(C)C

MAK-UNK-0cb6a3ad-6
0.405

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CC1CCC2CCCCC2C1

___-UNK-d93d40ad-1
0.238

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

DUR-UNK-9c20be0f-1
0.237

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

MAK-UNK-0cb6a3ad-7
0.233

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

MAK-UNK-acefcb18-17
0.194

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

RAF-POL-950dada1-1
0.192

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

MAK-UNK-f983951f-3
0.191

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CC1CCC2(CC1)OCC2C

MAK-UNK-0cb6a3ad-4
0.190

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N#CC1CC1O

MAK-UNK-9b4e5ff2-4
0.182

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CC1CCCC(C#N)CC1

ABI-SAT-95eab675-6
0.178

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

MED-UNK-e6e8ef8a-3
0.175

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CC1=CCC(O)(C(C)C)CC1

SUN-DEP-1496052a-2
0.174

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CCCC(O)N1CCC(O)CC1

MAK-UNK-5e88aa6a-11
0.170

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CC1CC(C#N)C1

ABI-SAT-128a7dc3-1
0.167

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CC(Cl)C(=O)NC1CC1

MAK-UNK-f983951f-9
0.167

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

JON-UNI-4b544d07-4
0.167

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

MAK-UNK-f983951f-7
0.164

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CC1CCC(c2ccsc2)CC1

MAK-UNK-acefcb18-10
0.163

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COC1C(C)OC(c2ccsc2)C1O

MAK-UNK-acefcb18-9
0.161

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CC(O)C1N=CNC1=O

ASH-UNK-e28bb067-10
0.159

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CC1CC(CN(CCO)Cc2ccc(Cl)c(Cl)c2)C1

UNK-UNK-2ede4078-89
0.159

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

MAK-UNK-af83ef51-2
0.156

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

MAK-UNK-10dfa458-9
0.156

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CC1C(O)CCCN1Cc1ccccc1

MAK-UNK-6435e6c2-9
0.155

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CC1C(O)CCCN1Cc1ccccc1

AAR-POS-0daf6b7e-26
0.155

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CC(NC(=O)Cc1cncnc1)NC1COCC1O

MAK-UNK-748f8b7a-10
0.154

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CC(C)C(NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)NCc1ccoc1

NJA-MAN-b8640440-4
0.153

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CC(C(=O)N(C(=O)C(C)c1ccccc1)C1CCC(O)CC1)c1ccccc1

WAR-XCH-bdd24732-1
0.153

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O=C(O)C1=C[C@@H](O)[C@@H](O)[C@H](O)C1

NAA-THE-6df3c070-1
0.152

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O=C(O)C1=CC(O)C(O)C(O)C1

AAR-POS-fca48359-21
0.152

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CC1CCN(C(=O)CCl)CC1

SAD-SAT-d8079f6f-4
0.152

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

JOH-ILL-b8b12274-1
0.149

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C=C(C)C1CC=C(C)CC1

MAN-UNK-e04cca0d-1
0.149

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CC(NC(=O)CCl)C1CC1

MAK-UNK-f983951f-16
0.149

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

AAR-POS-fca48359-17
0.149

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

MAK-UNK-0cb6a3ad-9
0.149

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CC(NC(=O)C12CC3CC(CC(C3)C1)C2)C(c1ccccc1)N1CCN(C)CC1

NJA-MAN-b9fb953f-8
0.149

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

MAK-UNK-e4a48a85-24
0.148

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CC(C)C(C)/C=C/C(C)C1CCC2C1(C)CCC1C23C=CC2(CC(O)CCC12C)OO3

ZHA-UNK-6154d07a-2
0.148

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

MAK-UNK-f983951f-4
0.148

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CCCCC(C(=O)Nn1cncc1C1CC1)c1cccc(Cl)c1

JAN-GHE-f4ca5a00-18
0.146

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N#CC1CC1C(O)(F)F

ABI-SAT-128a7dc3-8
0.146

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

BAR-COM-4e090d3a-63
0.146

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COc1ccc(N(c2ccc(OC)cc2)C2CCC(O)CC2)cc1

WAR-XCH-bdd24732-6
0.145

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

WES-WAB-adc860f2-1
0.145

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

MAK-UNK-f983951f-18
0.145

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C[C@H](N[C@@H]1COC[C@H]1O)c1cccc(Cl)c1

JOH-IMS-1436231f-1
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
0.143

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CC(C)N(C)CC1CCN(c2ccc(S(N)(=O)=O)cc2)CC1

WAR-XCH-b72a1bbc-48
0.143

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

MAK-UNK-f983951f-19
0.143

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CN(C)C(NC(=O)Cc1cncnc1)C1CCC1

MAK-UNK-748f8b7a-3
0.143

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CC1CC1C#N

MAK-UNK-9b4e5ff2-1
0.143

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CS(=O)(=O)C1=NC=CC(O)N1

ABI-SAT-27442b71-2
0.143

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CCCCc1ccc(C(NC(=O)C2CCN(C(=O)CCl)CC2)C(C)C)cc1

SAD-SAT-29425be4-12
0.141

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CN(Cc1ccc(Cl)c(Cl)c1)C(=O)CC1CCNC1=O

JUL-TUD-06b2044f-65
0.141

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CC(CCc1ccccc1)N1CC2CC1CN2C(=O)CCl

MAK-UNK-df1a028e-4
0.141

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CNC(=O)c1ccc(CNC(=O)NCc2ccc(NC(C)C)cc2)cc1

AAR-UNI-c25c2f1e-27
0.141

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CC1COC(c2ccsc2)C(O)C1O

MAK-UNK-acefcb18-11
0.140

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

JOH-IMS-cc7b4c67-6
0.139

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CC(C)[C@@H]1CN(Cc2cccc(Cl)c2)CCN1C(=O)CCl

DAN-LON-a5fc619e-4
0.139

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COc1ccc(N(C(=O)C(C)c2ccccc2)C2CCC(O)CC2)cc1

WAR-XCH-bdd24732-2
0.139

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CC1C(O)C1C#N

ASH-UNK-e28bb067-1
0.139

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

RAF-POL-b61b4b25-4
0.138

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Cc1ccncc1NC(=O)C1CCC12CCC2

MAT-POS-590ac91e-22
0.138

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

MAK-UNK-acefcb18-16
0.137

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N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(NC(=O)C2CC2)nc1

MAR-TRE-f6f5f473-80
0.137

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CC1CCCC(C2Cc3c(ccc(O)c3O)C(CN)O2)C1

MAK-UNK-c7aa8293-17
0.137

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CC(C)Cn1cc(NC(=O)Nc2ccc(N3CCC(C)CC3)cc2)c2ccccc2c1=O

MAT-POS-2492181e-8
0.136

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N#CC1(O)CC2CCC1C2

MAK-UNK-be3f299e-11
0.136

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C[C@H](C1=C(O)CC(O)=C1)C1(C(=O)O)CC=C(O)CC1C(=O)O

JON-UIO-cc955e79-6
0.136

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Cc1cc(CN(C(=O)NC2CC2)C(=O)C(C)c2cccc(Cl)c2)no1

TRY-UNI-9f475305-8
0.136

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NC(NC(=O)Cc1cncnc1)C1CC1

MAK-UNK-748f8b7a-16
0.136

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

WAR-XCH-b6889685-53
0.136

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O=C(Cl)N1CCC(Oc2ccsc2)CC1

MAK-UNK-212f693e-21
0.136

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C[C@@H](CC(=O)Nc1ccc(NC(=O)C2CC2)nc1)C1CCNCC1

MAR-TRE-f6f5f473-37
0.135

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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
0.135

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CCCCN(C(=O)CC1CCCC(C(F)F)C1O)c1cncc2ccccc12

MAK-UNK-c749d764-21
0.135

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CC1CCN(c2ccsc2)CC1

MAK-UNK-acefcb18-12
0.135

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

MAR-TRE-fffca54f-75
0.134

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

JOH-IMS-0f19a540-14
0.134

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

KEI-TRE-fa9ada3e-14
0.134

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

JOH-IMS-cc7b4c67-5
0.134

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C/C1=C/C(=O)OC2CC(CCC(C)/C=C\C=C/CC1)OC(O)(C1CSC(=O)N1)C2

MAR-UCB-195bc32d-46
0.133

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

VIK-SYN-9a3d118a-5
0.133

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C[C@H](O)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O

MAR-TRE-e86a56b5-42
0.133

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

KUS-THE-322b9b63-4
0.133

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N#CC1CC(C(F)(F)F)C1O

ABI-SAT-2adc218e-10
0.133

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

SAD-SAT-29425be4-28
0.133

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CC(C)Cn1cc(NC(=O)Nc2ccc(CN3CCC(C)CC3)cc2)c2ccccc2c1=O

MAT-POS-2492181e-9
0.133

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CC(O)N(C(=O)CC1CCCC(C(F)F)C1O)c1cncc2ccccc12

MAK-UNK-c749d764-16
0.133

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

KAT-FAI-9b65c29e-3
0.133

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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
0.133

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C[C@H]1C[C@H](C(=O)Nc2ccc(NC(=O)C3CC3)nc2)CCN1

MAR-TRE-d0525fbf-53
0.132

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CC(C)C1=C(O)C(=O)C2=C(CC[C@H]3C(C)(C)CCC[C@]23C)C1=O

MAR-UNI-c84db004-11
0.132

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N#CC1CCCC(C(F)(F)F)C(O)CC1

ABI-SAT-128a7dc3-9
0.132

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

IFT-SAT-023cfffe-4
0.132

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COC1C(O)C(O)C(O)C(O)C1O

MAR-TRE-ebcc4ad6-27
0.132

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

MAK-UNK-01147c51-7
0.132

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

WAR-XCH-b6889685-23
0.131

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Discussion:

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