Molecule Details

THE-UNK-833274f3-7 View Submission
CCCCC1C(CCC)C(CCCC)C(CCCC)C(CCCC)C(CCCC)C(CCCC)C(CCCC)C1CCCC
Molecular Properties
SMILES:
CCCCC1C(CCC)C(CCCC)C(CCCC)C(CCCC)C(CCCC)C(CCCC)C(CCCC)C1CCCC
MW: 616.69
Fraction sp3: 1.0
HBA: 0
HBD: 0
Rotatable Bonds: 26
TPSA: 0.0
cLogP: 15.87
Covalent Warhead: ✗
Covalent Fragment: ✗

CCCCC1C(CCC)C(CCCC)C(CCCC)C(CCCC)C(CCCC)C(CCCC)C(CCCC)C1CCCC

THE-UNK-833274f3-7
1.000

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CCCCC1C(CCCC)C(CCCC)C1CCCC

THE-UNK-833274f3-2
0.789

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CCCCC1C(CCCC)C(CCCC)C(CCCC)C(CCCC)C(CCCC)C(CCCC)C1CCCC

THE-UNK-833274f3-6
0.789

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CCCCC1C(CCCC)C1CCCC

THE-UNK-833274f3-1
0.789

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CCCCC1C(CCCC)C(CCCC)C(CCCC)C(CCCC)C(CCCC)C1CCCC

THE-UNK-833274f3-5
0.789

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CCCCC1C(CCCC)C(CCCC)C(CCCC)C(CCCC)C1CCCC

THE-UNK-833274f3-4
0.789

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CCCCC1C(CCCC)C(CCCC)C(CCCC)C1CCCC

THE-UNK-833274f3-3
0.789

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CCCCCCCOP(=S)(S)OCCCCCCC

MAK-UNK-0cb6a3ad-2
0.179

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CCCC1CCC(Oc2ccc(C)cc2)CC1

MAK-UNK-5e88aa6a-2
0.140

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CCO

JAM-UNK-fcc74568-1
0.136

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CCCCC(C(=O)Nn1cnnc1C1CC1)c1cccc(Cl)c1

JAN-GHE-f4ca5a00-19
0.132

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CCCCc1c(F)ccc(CS(N)(=O)=O)c1C

JOH-IMS-54aa76a2-2
0.130

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CCCCC(C(=O)O)c1nc(O)oc1CCl

MAR-TRE-8a25d817-58
0.127

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CCCCC(Nc1cnc(CCl)[nH]1)C(=O)O

MAR-TRE-87acfbcc-21
0.123

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CCCCCC(C)NC(=O)COc1ccccc1

ALE-UNK-fca05062-7
0.121

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CCCCCCC(C(=O)O)c1nc(O)oc1CCl

MAR-TRE-8a25d817-61
0.121

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CCCCCCCCCCCC(=O)OCC(O)CO

GIA-UNK-4c151a93-1
0.120

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CCCCC1CC(C(=O)O)[C@H](n2cnc3c(N)ncnc32)O1

LUK-UNK-02ef1050-1
0.120

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CCCC1Cc2c(ccc(O)c2O)C(CN)O1

MAK-UNK-c7aa8293-6
0.119

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CCCCCCC(Nc1cnc(CCl)[nH]1)C(=O)O

MAR-TRE-87acfbcc-22
0.117

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CCCC(O)N1CCC(O)CC1

MAK-UNK-5e88aa6a-11
0.116

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CCC(=N)N

AAR-POS-d2a4d1df-17
0.115

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CCCCC(C(=O)O)C(=O)Oc1csc(CCl)n1

MAR-TRE-36bf7dba-67
0.115

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CCCNCCCC1Cc2c(ccc(O)c2O)C(CN)O1

MAK-UNK-01147c51-14
0.114

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CCCCN(c1cnc(CCl)[nH]1)S(=O)(=O)c1cccc(N)c1

MAR-TRE-87acfbcc-40
0.113

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CCCCSc1nc2c(cc1C#N)CCCC2

MAR-TRE-14ce9fd6-81
0.111

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CCOC(=O)C(Nc1cnc(CCl)[nH]1)C(=O)OCC

MAR-TRE-87acfbcc-13
0.111

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CCCCOC(=O)C1CCC(=O)N1c1cnc(CCl)[nH]1

MAR-TRE-87acfbcc-84
0.110

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

YOI-UNK-15f562e8-5
0.109

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CCCCCCCCOC(=O)c1cc(O)c(O)c(O)c1

MAR-TRE-ebcc4ad6-32
0.109

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CCCCOc1ccc(Cl)cc1CC(=O)Nc1cnccc1C

EDG-MED-0da5ad92-7
0.108

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

SAD-SAT-29425be4-12
0.108

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CCCC1COCCN1C(=O)CN1CCN(c2ncccn2)CC1

MAR-TRE-dab8f6ea-44
0.108

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CCC1N=CNC1=O

MAK-UNK-4b073b5c-13
0.108

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CCCOC(=O)Cc1nc(O)oc1CCl

MAR-TRE-8a25d817-11
0.107

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CCC[C@H]1COc2ccc(Cl)cc2[C@@H]1C(=O)Nc1nncn1C1CC1

JAN-GHE-299e5c7e-4
0.107

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CCC[C@@H]1C[C@@H](C(=O)N[C@H]([C@H](C)O)[C@H]2O[C@H](SC)[C@@H](O)[C@H](O)[C@H]2O)N(C)C1

MAR-TRE-fffca54f-70
0.107

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CCCCN(C(=O)Nc1nncn1C1CC1)c1cccc(Cl)c1

JAN-GHE-f4ca5a00-11
0.107

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CCCC(C(=O)O)n1ccn(C(CCC)C(=O)O)c1=[Au+]Cl

MAR-TRE-d3c2bf0e-26
0.106

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CCS(=O)(=O)N1CCC(C(=O)Nc2cc(Cl)ccc2O)CC1

JAG-UCB-ef2c0e8e-6
0.106

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

DAR-DIA-eace69ff-25
0.106

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CCCCS(=N)(=O)CCC(C(=O)O)n1ccn(C)c1=[Au+]Cl

MAR-TRE-4f39ef4a-29
0.106

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

MAR-TRE-6a44bbf2-66
0.105

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CCCN1CC(C(=O)NCC#N)CC1=O

MAR-TRE-6c5ef77a-42
0.105

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

MAK-UNK-750cfbcc-4
0.105

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CCN(CCO)CCCC(C)Nc1ccnc2cc(Cl)ccc12

PAF-PIO-d312ccf6-1
0.105

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CCCCSC(C)C(=O)Nc1ccc(C(N)=O)cc1-n1ccnc1

TAT-ENA-80bfd3e5-38
0.104

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CCCC1CC(C(=O)NC(C(C)Cl)C2OC(SC)C(O)C(O)C2O)N(C)C1

MAR-UCB-195bc32d-31
0.104

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CCCc1cc(CC)cc2c(CN(C)C)c[nH]c12

DAR-DIA-eace69ff-34
0.103

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CCCCN1C(=O)C(=O)c2cc(Br)cc(C)c21

LOR-NOR-c954e7ad-2
0.103

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CCCCC(C(=O)O)C(=O)c1nc(O)sc1CCl

MAR-TRE-aca67d11-54
0.103

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CCCCC(C(=O)Nn1nncc1C1CC1)c1cccc(Cl)c1

JAN-GHE-f4ca5a00-20
0.103

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CCC[C@H]1COc2ccc(Cl)cc2[C@@H]1C(=O)Nc1cncc2ccccc12

EDJ-MED-e4b030d8-6
0.102

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

MAR-TRE-d3c2bf0e-80
0.102

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CCNc1ccc(C#N)c2ccc(S(N)(=O)=O)cc12

PET-SGC-6062269a-1
0.102

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

JAN-GHE-f4ca5a00-18
0.101

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CCCCn1c(=O)[nH]c(O)c(C2=NN(C(C)=O)C(c3ccc(C)s3)C2)c1=O

MAT-POS-b5746674-95
0.101

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CCCCSc1nc(C)c(C(C)=O)cc1C#N

MAR-TRE-14ce9fd6-86
0.100

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CCOC(=O)CCCc1nc(O)oc1CCl

MAR-TRE-8a25d817-90
0.100

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CN(C(=O)CCl)c1cc(N(C)C(=O)CCl)nc(C#N)n1

MAK-UNK-72659d64-14
0.100

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CCCCSc1nc(N)cc(N2CCC(C(=O)N3CCOCC3)CC2)n1

MAR-TRE-dab8f6ea-27
0.100

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CCCCC(C(=O)Nc1cnccc1C)c1cc(Cl)cc(OC2CC(=O)N2)c1

JAN-GHE-f4ca5a00-15
0.100

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CCCNCN1CCCOCC1

MAK-UNK-9955b1f3-2
0.100

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

JUL-TUD-06b2044f-114
0.099

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CCNc1ccc(C)cc1CN1CCC(O)CC1

CAM-STU-3ef21e73-1
0.098

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C[C@@H](NC(=O)CNI)c1cc(Cl)cc(S(N)(=O)=O)c1

JON-UIO-82a15e73-4
0.098

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

JOH-IMS-1436231f-3
0.098

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CCCCNC(=O)C1CCN(c2ccc(NC(=O)[C@@H]3CCCO3)cn2)CC1

MAR-TRE-d0525fbf-87
0.098

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CCCC1CCc2c(sc(NC(=O)CCC(=O)O)c2C#N)C1

MAR-TRE-14ce9fd6-82
0.097

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

MAT-POS-ea426761-32
0.097

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CCC(=O)NCC[C@@H]1CCc2ccccc21

ANT-OPE-7c194559-1
0.097

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N#CCCNCCN1CCCC1=O

MAR-TRE-6c5ef77a-63
0.096

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CCCCC(=O)N1CSC[C@H]1C(=O)Nc1ccc(N)nc1

MAR-TRE-74c6519b-50
0.096

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

MAK-UNK-0cb6a3ad-7
0.095

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CC1CCCC(C#N)CC1

ABI-SAT-95eab675-6
0.095

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CCCCSc1nc2c(cc1C#N)CCC2

MAR-TRE-14ce9fd6-80
0.095

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CCCOC(=O)CSc1nc(C)c(C)c(C)c1C#N

MAR-TRE-a3327163-10
0.095

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CCOC(=O)C(NC(=O)c1conc1CCl)C(C)=O

MAR-TRE-a78003aa-63
0.095

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CCNc1ccc(F)c(Cc2cc(C)cc(NCC(=O)Nc3ccc(F)nc3)c2)n1

BEN-VAN-ed886787-7
0.094

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CCNc1ccc(Cl)cc1CN1CCN(C(C)=O)CC1

KIM-UNI-7d12df64-1
0.094

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CCCCOC(=O)CCC(=O)c1nc(O)sc1CCl

MAR-TRE-aca67d11-44
0.094

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CCCc1c[nH]c2c(Oc3cc(C)ccn3)cc(F)c(Cl)c12

BEN-VAN-d8fd1356-4
0.093

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CCCCc1nc(CN(C)Cc2cccc3ncccc23)c[nH]1

MAT-POS-ea426761-73
0.093

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Oc1cc(O)cc(CC2CC(CC3CCNC3)C(C(O)CF)CN2)c1

VIT-UNK-6e6e7b8a-1
0.093

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CCC(NC(=O)c1cncnc1)c1nnc2n1CCCCC2

MAR-TRE-8190bb11-61
0.093

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

SUN-DEP-1496052a-1
0.093

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CC(NC(=O)CCl)C1CC1

MAK-UNK-f983951f-16
0.093

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CCCCSc1nc(N)cc(N2CCCC(C(=O)N3CCOCC3)C2)n1

MAR-TRE-dab8f6ea-8
0.093

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CCP(CC)(CC)=[Au]C1N(C(C)(C)C)C=CN1C(C)(C)C

ANT-OPE-5f377dcc-1
0.093

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CC(NC(=O)CCl)c1cc(O)cc(Cl)c1

DAV-CRI-3edb475e-2
0.093

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CCOC(=O)C(C(=O)OCC)c1nc(O)oc1CCl

MAR-TRE-8a25d817-37
0.093

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CCOC(=O)Cc1nc(O)oc1CCl

MAR-TRE-8a25d817-32
0.093

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CCCC(=O)NC(CC)Cc1ccccc1

ALE-UNK-fca05062-6
0.093

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CCCCOC(=O)CCC(=O)Oc1csc(CCl)n1

MAR-TRE-36bf7dba-95
0.092

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CCNc1ccc(C#N)cc1C(=O)N1CCN(C(C)=O)CC1

JAN-GHE-fd8d85a5-7
0.092

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CCOC(=O)C(Br)CNC(=O)c1conc1CCl

MAR-TRE-a78003aa-13
0.092

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CCCCc1nc(-c2nccn2CCc2c[nH]cn2)c(Cl)[nH]1

MAT-POS-ea426761-54
0.092

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CN(C)c1ccc2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1

MAT-POS-90fd5f68-7
0.092

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CCCCn1c(=O)[nH]c(O)c(C2=NNC(c3ccc4c(c3)OCO4)C2)c1=O

MAT-POS-b5746674-90
0.092

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CCCCN(CCCNC(=O)Nc1cn(CC(C)C)c(=O)c2ccccc12)c1ccccc1

LON-WEI-4d77710c-38
0.092

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Discussion:

Contributor: The QX - Thu, 13 Jan 2022 04:19:09 +0000