Molecule Details

BET-COM-8a5969bb-1 View Submission
CC12CCC(CC1)C(C)(C)O2
Molecular Properties
SMILES:
CC12CCC(CC1)C(C)(C)O2
MW: 154.253
Fraction sp3: 1.0
HBA: 1
HBD: 0
Rotatable Bonds: 0
TPSA: 9.23
cLogP: 2.7441
Covalent Warhead: ✗
Covalent Fragment: ✔️
Source
Mcule: MCULE-7113552635
MolPort: MolPort-039-339-173

CS(=O)(=O)NCCc1ccccc1

AAR-POS-d2a4d1df-1

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CC12CCC(CC1)C(C)(C)O2

BET-COM-8a5969bb-1
1.000

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CC1CCC2(CC1)OCC2C

MAK-UNK-0cb6a3ad-4
0.184

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CC1(C)CC(=O)C(CCC#N)C(=O)C1

MAR-TRE-14ce9fd6-98
0.178

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CC12C3C4C5C6C7C8C5C3C3C8C5C7C7C6C4C1C7C5C32

SWA-SWA-8fdb1140-2
0.156

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CC1(C)O[C@H]2CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@H]3[C@H]2O1

MAR-TRE-fffca54f-72
0.154

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

MAK-UNK-be3f299e-3
0.146

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CC1CCC2CCCCC2C1

___-UNK-d93d40ad-1
0.146

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CNC(=O)N[C@H]1CCOC(N)(CO)O1

JON-UIO-cc955e79-4
0.145

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C1CCCN(C2CCOCC2)CC1

JOH-IMS-0f19a540-4
0.143

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C1CCCN(C2CCOCC2)CC1

JOH-IMS-7e73aedd-10
0.143

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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
0.139

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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
0.139

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N#CC12CC1C2

MAK-UNK-95198336-2
0.138

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CC1(c2nc(O)sc2CCl)CCOC(=O)C1

MAR-TRE-aca67d11-88
0.133

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C1CCC2(CC1)CCCCC2

SUL-UNI-1ed2f1ed-1
0.133

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CC1(C(=O)Nc2nncn2C2CC2)CCOc2ccccc21

BRU-THA-a358fbdd-2
0.133

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CCc1ccc(C2(C3CC(F)=CN(CCNC)C3)CC2)s1

DAR-DIA-a80d16a0-7
0.130

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CC1(C)c2ccc([S@@](C)(=N)=O)cc2N(C2CCOCC2)CC1(F)F

DAV-AUT-fa25ac7f-3
0.130

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C[C@@H]1OCCN[C@@H]1C(=O)Nc1ccc(NC(=O)C2CC2)nc1

MAR-TRE-d0525fbf-63
0.130

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CC1CC1C#N

MAK-UNK-9b4e5ff2-1
0.129

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

ZHA-UNK-6154d07a-2
0.128

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O=C(N1CCOCC1)N1C[C@@H]2C[C@]2(C(=O)O)C1

RAF-POL-b61b4b25-1
0.127

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O=C(CCl)N1CCC(C(=O)N2CCOC2)CC1

MAK-UNK-704ed37c-3
0.127

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CC1(C)CC(NC(=O)Nc2cccnc2)CC(C)(C)O1

SAD-SAT-689b7d5a-9
0.127

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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
0.127

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C[C@]1(C(=O)Nc2nncn2C2CC2)CCOc2ccc(Cl)cc21

EDG-MED-fe7487f8-6
0.127

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CC1(C(=O)Nc2nncn2C2CC2)CCOc2ccc(Cl)cc21

MIK-NEW-9ae4bfeb-1
0.127

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CC1(C(=O)Nc2nncn2C2CC2)CCOc2ccc(Cl)cc21

BRU-THA-a358fbdd-4
0.127

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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
0.127

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N#CC1(O)CC2CCC1C2

MAK-UNK-be3f299e-11
0.125

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CC12C3(C)C4(C)C1(C)C1(C)C2(C)C3(C)C41C

BUT-UNK-efbf8c2c-2
0.125

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CC(=O)OC1CCC2(C)C(CCC3(C)C2CCC2C(C4(C)CCC(O)C(C)(C)O4)CCC23C)C1(C)C

ZHA-UNK-6154d07a-7
0.123

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C[C@H](CN1CCC=C(F)C1)N(C)C1CCOCC1

JOH-ILL-98f23d0b-1
0.123

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C[C@@H]1CC[C@H]2[C@@H](C)C(=O)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@]32OO4

VLA-UNK-f2075094-1
0.121

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C1CCCC2CCCCCCC(CC1)C1CCC2CC1

DYE-UNK-7d027605-2
0.121

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C[C@@H]1CCC2CO[C@@](O)(CC(CC3C=CN=C3)C3=NC4N=CN=C4C=C3)C[C@@]21C

CHL-FNM-5b866f78-1
0.121

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CC1=C2CC[C@H]3[C@@](C)(CC[C@@]4(C)[C@@H]5C[C@@H](C)C(=O)[C@@H](O)[C@]5(C)CC[C@]34C)[C@@H]2C[C@H](O)C1=O

BRU-UNI-248b30bc-42
0.120

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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
0.119

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N#CCC1(O)CCOCC1

MAK-UNK-be3f299e-9
0.119

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

MAK-UNK-0cb6a3ad-5
0.119

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Cc1nc(C2(NC(=O)CCl)CCCCC2)no1

MAR-TRE-6a44bbf2-25
0.119

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N#CC(F)C1CC1

ABI-SAT-128a7dc3-4
0.118

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CNC1CCC(C2Cc3c(ccc(O)c3O)C(CN)O2)CC1

MAK-UNK-01147c51-4
0.118

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CC(C)C(C)C1OC1C(C)C1CCC2(O)C3=CC(=O)C4CC(O)C(O)CC4(C)C3CCC12C

ZHA-UNK-6154d07a-4
0.118

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CC1(O)CCC23COC(=O)C4OC45CCO/C(=C/C/C=C\C(=O)OC4CC6OC2C1CC6(O)C43C)C5O

JUR-SOU-0920801e-2
0.118

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CC1(C)O[C@H]2CC(=O)OC[C@@]23[C@H]1CC(=O)[C@]1(C)[C@@H]3CC[C@@]2(C)[C@H](C3=C[C@@H](O)OC3=O)OC(=O)[C@H]3O[C@]321

BRU-UNI-248b30bc-3
0.117

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CC1CCCC(C#N)CC1

ABI-SAT-95eab675-6
0.116

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OCC1OC(O)CC(O)C1O

MAR-TRE-ebcc4ad6-31
0.116

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N#CC(N)C1CCOC1

MAK-UNK-be3f299e-10
0.116

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CCNC1NCCCC1N(CNS(C)(O)O)C(O)NC1CCOCC1

TJS-FNM-87ae0f72-1
0.115

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C1CC23CC2CC2C4C5CC6C7C8CC9CC9(C1)C1C3C(C1C867)C254

FAY-UNK-1ba33a02-1
0.115

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CC(=O)N1CCN(C(=O)N2CCCOCC2)CC1

JOH-UNI-27ac80fd-19
0.115

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Cn1c(=O)c2cc(NC(=O)[C@H](N)C3CCOCC3)cnc2n(C)c1=O

MAR-TRE-9c797165-43
0.115

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CC1(C)OCC2(COC(OCC3OC(OCC4C5CCC(C5)C4(C)C)C(O)C(O)C3O)C2O)O1

ZHA-UNK-6154d07a-16
0.115

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CC12OC=C3CCC4C(CC=C5CC(O)CCC54C)C(=O)OC(CO1)C32

ZHA-UNK-6154d07a-14
0.115

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Cn1c(=O)c2c(ncn2CC2OCCO2)n(C)c1=O

MAR-TRE-fffca54f-33
0.115

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C[C@H](c1cccc(CN2CCOCC2)c1)N(C)C1CCOCC1

JOH-ILL-da934517-4
0.114

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C[C@H]1c2ccc([S@@](C)(=N)=O)cc2N(C2CCOCC2)CC1(F)F

DAV-AUT-fa25ac7f-4
0.114

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C[C@@H]1OCCN[C@@H]1C(=O)Nc1cnc2c(c1)c(=O)n(C)c(=O)n2C

MAR-TRE-67513f76-41
0.114

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

AAR-POS-fca48359-17
0.114

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

MAK-UNK-0cb6a3ad-9
0.114

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

MAK-UNK-f983951f-7
0.113

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Cc1ccncc1NC(=O)C1CCC12CCC2

MAT-POS-590ac91e-22
0.113

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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
0.113

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CN(CC1CCN(c2ccc(S(N)(=O)=O)cc2)CC1)c1ccc(Br)s1

WAR-XCH-b6889685-1
0.113

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C[C@H]1c2cnc([S@@](C)(=N)=O)cc2N(C2CCOCC2)CC1(F)F

DAV-AUT-fa25ac7f-1
0.113

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Cc1noc(C(NC(=O)c2cncnc2)C2CCOCC2)n1

MAR-TRE-be9ff7d2-29
0.113

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O=C(NC1CCOC2(CCS(=O)(=O)CC2)C1)c1cncnc1

MAR-TRE-e82e6c98-99
0.113

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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-2a84be4b-1
0.113

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CC12CCC(O)CC1(O)CCC1C2CCC2(C)C(c3ccc(=O)oc3)CCC12O

ZHA-UNK-6154d07a-13
0.113

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Cc1cc2ncn(C3(C#CC4CCCCC4)CCCCC3)c2cc1C

WAR-XCH-b0339bbe-11
0.111

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N#CC12CC3CC(CC(C3)C1)C2

MAK-UNK-be3f299e-8
0.111

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CC1(F)C(O)C(CO)OC1n1ccc(=O)[nH]c1=O

MAR-TRE-ebcc4ad6-5
0.111

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CCc1cnc(C2(C3CC(F)=CN(CCNC)C3)CC2)s1

DAR-DIA-a80d16a0-8
0.111

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CC1(C)OC(=O)C=CC2(C)C1CC(=O)C1(C)C2CCC2(C)C(c3ccoc3)OC(=O)C3OC321

ZHA-UNK-6154d07a-17
0.111

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C[C@H](C/C=C/C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3C=C[C@@]45OC[C@]3(CC[C@]12C)[C@@H]4CC[C@H](O)C5(C)C

SAL-UNI-60119594-7
0.111

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C[C@@H]1CC[C@@H](c2ccoc2)N2C1CC[C@@]1(CS[C@@]3(CC[C@H]4[C@H](C)CC[C@@H](c5ccoc5)N4[C@@H]3O)C1)[C@@H]2O

LON-WEI-1908424e-18
0.111

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N#CC1(NC(=O)CCl)CCC1

MAK-UNK-f983951f-17
0.111

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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
0.111

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

ANT-OPE-3ffdc102-1
0.111

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CCCC(O)N1CCC(O)CC1

MAK-UNK-5e88aa6a-11
0.111

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CC12CCCC(O1)c1c(cc3c(c1O)C(=O)c1c(O)cc(O)cc1C3=O)O2

MAR-UNI-c84db004-19
0.111

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C[C@]12CCC[C@H](O1)c1c(cc3c(c1O)C(=O)c1c(O)cc(O)cc1C3=O)O2

BRU-UNI-248b30bc-49
0.111

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C=C(CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@H](C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C)C(C)C

MIC-FED-19b1f86d-2
0.110

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C[C@H]1c2c(F)cc([S@@](C)(=N)=O)cc2N(C2CCOCC2)CC1(F)F

DAV-AUT-fa25ac7f-5
0.110

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C[C@H]1COC2=C1C(=O)C(=O)c1c2ccc2c1CCCC2(C)C

OLE-CAR-5b17bec5-13
0.110

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CC1COC2=C1C(=O)C(=O)c1c2ccc2c1CCCC2(C)C

AAR-POS-fca48359-22
0.110

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COC(=O)CC1(NC(=O)c2cncnc2)CCOC1

MAR-TRE-e82e6c98-55
0.109

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OC(NC1CCOCC1)NC1CCCNC1

TJS-FNM-7071dcd1-1
0.109

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

MAK-UNK-f983951f-3
0.109

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C[C@H]1c2c(cc([S@@](C)(=N)=O)nc2F)N(C2CCOCC2)CC1(F)F

DAV-AUT-fa25ac7f-2
0.108

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CC(=O)NC1CCC(C2Cc3c(ccc(O)c3O)C(CN)O2)CC1

MAK-UNK-c7aa8293-15
0.108

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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
0.108

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COC(=O)C(CC1OCCO1)NC(=O)c1cncnc1

MAR-TRE-e82e6c98-71
0.108

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CC(=O)Nc1cccc(N2CCCC2CO)c1

MAK-UNK-c8c8f7e2-25
0.108

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CC1CC(=O)C(C)(CCC#N)CN1C

MAR-TRE-0fda4e82-51
0.107

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C=CC(=O)N(c1cc(C2CC2)on1)C(C(=O)NC(C)(C)C)c1cccnc1

ERI-UCB-fbdd3ea1-30
0.107

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Cc1ncc(NC(=O)C2(F)CCOc3ccc(Cl)cc32)n1C1CC1

JOH-UNI-04a01eac-4
0.107

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

WAR-XCH-b6889685-53
0.107

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CC1(C)CCc2cncc(NC(=O)C3CCOc4ccc(Cl)cc43)c21

MIC-UNK-b904ca85-2
0.107

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Discussion:

Contributor: Bethany Lachele Foley, Complex Carbohydrate Research Center - Sat, 28 Mar 2020 08:34:54 +0000