Molecule Details

JUL-NON-ff38eb21-1 View Submission
C1CC23C4(C1)C15CCCC16C17CCCC18C19CCCC1%10C1%11CCCC1%12C1%13CCCC21C31C45C67C89C%11%10C%13%121
Molecular Properties
SMILES:
C1CC23C4(C1)C15CCCC16C17CCCC18C19CCCC1%10C1%11CCCC1%12C1%13CCCC21C31C45C67C89C%11%10C%13%121
MW: 468.28
Fraction sp3: 1.0
HBA: 0
HBD: 0
Rotatable Bonds: 0
TPSA: 0.0
cLogP: 7.02
Covalent Warhead: ✗
Covalent Fragment: ✗

C1OCC23C14C15COCC16C17COCC18C19COCC1%10C1%11COCC1%12C1%13COCC21C31C45C67C89C%11%10C%13%121

ZAG-JUL-38438afa-1

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C1OCC23C14C15COCC16C17COCC18C19COCC1%10C1%11COCC1%12C1%13COCC21C31C45C67C89C%11%10C%13%121

ZAG-JUL-38438afa-1
0.208

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C1CCCC2(CCC1)CCCCCCC21CCCCCCC1

DYE-UNK-7d027605-1
0.174

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C1CCC2(CC1)CCCCC2

SUL-UNI-1ed2f1ed-1
0.174

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

MAK-UNK-f983951f-17
0.132

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OCC1(c2ccccn2)CCCC1

AAR-POS-0daf6b7e-22
0.119

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CC1(C)CCCC(NC(=O)c2cncnc2)(C(=O)O)C1

MAR-TRE-9d18ae8c-95
0.109

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C1CC23CC2CC2C4C5CC6C7C8CC9CC9(C1)C1C3C(C1C867)C254

FAY-UNK-1ba33a02-1
0.109

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Cc1ccncc1NC(=O)C1CCC12CCC2

MAT-POS-590ac91e-22
0.107

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Cc1ccncc1NC(=O)NC1(C#Cc2cncnc2)CCC1

CHR-SOS-6c45c019-9
0.104

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Cc1ccncc1NC(=O)CC1(C#N)CCC1

MAT-POS-590ac91e-15
0.103

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O=C(NC12CC3CC(C1)CC(C(=O)O)(C3)C2)c1cncnc1

MAR-TRE-9d18ae8c-31
0.103

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Cc1ccncc1NC(=O)NC1(C#Cc2cccnc2)CCC1

CHR-SOS-6c45c019-8
0.103

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CCNCC1(C(=O)Nc2cccnc2)CCCCC1

PET-SGC-1fc12be1-1
0.102

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CO[C@@]1(C(=O)Nc2cncc(C3CC3)c2Cl)CCOc2ccc(Cl)cc21

MAR-UCB-fd2e172f-21
0.101

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COc1cc(C2(C#N)CCCC2)ccc1O

MAR-TRE-14ce9fd6-32
0.100

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Cc1ccncc1NC(=O)NC1(C#Cc2ccccn2)CCC1

CHR-SOS-6c45c019-7
0.100

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N#CC12CC3CC(CC(C3)C1)C2

MAK-UNK-be3f299e-8
0.100

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N#CN1CCN(C2(N3CCCOCC3)CC2)CC1

JOH-UNI-27ac80fd-15
0.100

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Cc1ccncc1NC(=O)NC1(C#Cc2cn(C)cn2)CCC1

CHR-SOS-6c45c019-15
0.099

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O=C(Nc1cccnc1)C1(n2cnnn2)CCCCC1

MAR-TRE-04c86cea-86
0.098

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O=C(CC1(Oc2ccccc2)CCC1)Nc1cccnc1

CHR-SOS-70e4c98a-8
0.098

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N#CN1CCN(C2(N3CCCOCC3)CCO2)CC1

JOH-UNI-27ac80fd-18
0.098

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Nc1cncc2c1CCCC2

EDJ-MED-305b0cb7-2
0.098

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

MAK-UNK-0cb6a3ad-3
0.094

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

BET-COM-8a5969bb-1
0.094

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N#CC1(NC(=O)CCl)CCCCC1

MAK-UNK-f983951f-14
0.093

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N#CC1(NC(=O)CCl)CCCCCC1

MAK-UNK-f983951f-15
0.093

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COC(=O)C1(NC(=O)CCl)CCCCC1

MAK-UNK-f983951f-20
0.093

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Cc1ccncc1NC(=O)NC1(Oc2ccccc2)CCC1

CHR-SOS-1f323c23-7
0.092

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Cc1ccncc1NC(=O)Cc1cnn(C2(Cl)CC2)c1

DAR-DIA-0cde14eb-62
0.090

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c1cncc(N2CCC3(CCOC3)C2)c1

SAN-PRI-c9355cc8-2
0.089

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CC1(CC(=O)Nc2cccnc2)CCCCC1

MED-UNK-e6e8ef8a-6
0.089

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CC(=O)NCC(=O)N1CC[C@]2(CCCNC2)C1

RAF-POL-950dada1-12
0.089

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CC(Cl)C(=O)NC1(C#N)CCCCC1

MAK-UNK-f983951f-8
0.089

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O=C(COC(=O)C1(c2ccccc2)CCC1)c1c[nH]c2ccccc12

RED-RED-10c9212c-9
0.088

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O=C(NCC1(F)CCC(C(=O)O)CC1)c1cncnc1

MAR-TRE-92684b97-52
0.088

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O=C(O)C1(n2ccn(C3(C(=O)O)CCCCC3)c2=[Au+]Cl)CCCCC1

MAR-TRE-d3c2bf0e-20
0.087

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Cc1ccncc1NC(=O)C(C)c1cnn(C2(Cl)CC2)c1

DAR-DIA-0cde14eb-71
0.087

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O=C(CC1(CC(=O)Nc2nccs2)CCCCC1)Nc1cccnc1

MAR-TRE-2fd8122f-32
0.087

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

MAK-UNK-f983951f-4
0.087

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N[C@H](CF)CO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

ED_-GRI-5b13fbe2-43
0.087

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C1CC2CCCC2C1

SWA-SWA-8fdb1140-3
0.087

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N[C@@H](CF)CO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

ED_-GRI-5b13fbe2-42
0.087

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CCCNCN1CCCOCC1

MAK-UNK-9955b1f3-2
0.087

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COC1(C(=O)Nc2cncc3ccccc23)CCOc2cc(Cl)c(Cl)cc21

EDJ-MED-37aac4bd-1
0.086

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CO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2cc(Cl)c(Cl)cc21

MAT-POS-78e1d523-3
0.086

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CO[C@]1(C(=O)Nc2cncc3ccccc23)CCOc2cc(Cl)c(Cl)cc21

EDJ-MED-d08626de-3
0.086

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CO[C@]1(C(=O)Nc2cncc3ccccc23)CCOc2cc(Cl)c(Cl)cc21

MAT-POS-78e1d523-4
0.086

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CO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2cc(Cl)c(Cl)cc21

EDJ-MED-d08626de-4
0.086

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COC1(C(=O)Nc2cncc3ccccc23)CCOc2cc(Cl)c(Cl)cc21

EDJ-MED-d08626de-5
0.086

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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
0.086

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Cc1ccncc1NC(=O)Nc1cc(N2CCCCC2)cc(C2(C#N)CC2)c1

DAR-DIA-0cde14eb-24
0.086

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Cc1ccncc1NC(=O)CC1CC2(CC2)C1

MAT-POS-590ac91e-24
0.086

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O=C(CC1(c2cccnc2)CCCC1)Nc1cccnc1

CHR-SOS-f7373dd1-5
0.086

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O=C(Nc1cncc2ccccc12)[C@]1(OCC2CCCC2)CCOc2ccc(Cl)cc21

MIC-UNK-5d22d78d-4
0.086

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O=C(CC1CCCCC1)Nc1cnccc1CNC(=O)NCO

CHA-KIN-ceadbd93-6
0.086

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CC1CCC2(CC1)OCC2C

MAK-UNK-0cb6a3ad-4
0.086

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NS(=O)(=O)c1cccc(C2(CC(=O)Nc3cccnc3)CCC2)c1

CHR-SOS-e960e883-3
0.086

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Cc1ccncc1NC(=O)NC1(C#Cc2cncnc2)CCCC1

CHR-SOS-6c45c019-6
0.086

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COC1(C(=O)Nc2cncc3c2CCC3)CCOc2ccc(Cl)cc21

ALP-POS-e6e0c683-2
0.085

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CO[C@@]1(C(=O)Nc2cncc3ccn(C)c23)CCOc2ccc(Cl)cc21

PET-UNK-c761fc18-5
0.085

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O=C(CCNCNc1cncnc1)C1CCCCC1

MAK-UNK-f2409524-10
0.085

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O=C1CC2(CCCCC2)C(=O)N1Cc1nc(=O)c2ccsc2[nH]1

MAT-POS-ea426761-42
0.085

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Cc1ccncc1NC(=O)NC1(C#Cc2cccnc2)CCCC1

CHR-SOS-6c45c019-5
0.085

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CO[C@@]1(C(=O)Nc2cncc3cccn23)CCOc2ccc(Cl)cc21

MAR-UCB-fd2e172f-8
0.084

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COC1(C(=O)Nc2cncc3c2CCCC3)CCOc2ccc(Cl)cc21

ALP-POS-e6e0c683-1
0.084

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CO[C@@]1(C(=O)Nc2cncc3c2CC[C@@H]3O)CCOc2ccc(Cl)cc21

MAR-UCB-fd2e172f-27
0.084

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O=C(CO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CCC1

CHO-MSK-5891c1ff-10
0.084

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N#CC12CC1C2

MAK-UNK-95198336-2
0.083

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O=C(NC1(c2ccccc2)CCOC1)c1cncnc1

MAR-TRE-4f781e27-33
0.083

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O=C(CC1(c2cccnc2)CCCCC1)Nc1cccnc1

CHR-SOS-f7373dd1-2
0.083

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Cc1ccncc1NC(=O)NC1(Oc2ccc(S(N)(=O)=O)cc2)CCC1

CHR-SOS-1f323c23-9
0.083

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Cc1ccncc1NC(=O)NC1(C#Cc2cncnc2)CCCCC1

CHR-SOS-6c45c019-3
0.083

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N#CC1(CCc2cccc(NC(=O)Nc3cccnc3)c2)CCC1

BAR-COM-21d20d65-7
0.083

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O=C(CCO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CCC1

PET-UNK-49566573-2
0.083

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COC1(C(=O)Nc2cncc3ccc(Cl)cc23)CCCOc2ccc(Cl)cc21

ALF-EVA-82cf4849-4
0.083

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CO[C@@]1(C(=O)Nc2cncc3c2CC[C@H]3N)CCOc2ccc(Cl)cc21

MAR-UCB-fd2e172f-14
0.083

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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
0.083

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O=C(Nc1cncc2c1CCC2)C1Cc2c(Cl)cc(Cl)cc21

JUL-TUD-06b2044f-49
0.083

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O=C(Nc1cncc2ccccc12)[C@@]1(OCC2CCCS2(=O)=O)CCOc2ccc(Cl)cc21

MIC-UNK-d58dbb53-1
0.082

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Nc1cncc2c1CCCC21CCN(c2cccc(Cl)c2)C1=O

DAR-DIA-5a24bef0-12
0.082

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Cc1ccncc1NC(=O)NC1(C#Cc2cccnc2)CCCCC1

CHR-SOS-6c45c019-2
0.082

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Cc1ccncc1NC(=O)NC1(C#Cc2ccccn2)CCCC1

CHR-SOS-6c45c019-4
0.082

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NS(=O)(=O)c1cccc(OC2(CC(=O)Nc3cccnc3)CCC2)c1

CHR-SOS-70e4c98a-9
0.082

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O=C(CC1(c2ccccc2)CCCC1)Nc1cccnc1

CHR-SOS-f7373dd1-4
0.082

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O=C(CC1(Cc2cccnc2)CCCC1)Nc1cccnc1

CHR-SOS-59746812-2
0.082

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Cc1nc(C2(NC(=O)c3cncnc3)CCCCC2)no1

MAR-TRE-92684b97-95
0.082

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O=C(CCO[C@@]1(C(=O)Nc2cncc3ccc(F)cc23)CCOc2ccc(Cl)cc21)N1CCC1

PET-UNK-49566573-4
0.082

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O=C(Nc1cncc2c1CCCC2)C1(OC(F)(F)F)CCOc2ccc(Cl)cc21

ALP-POS-93b3621f-2
0.081

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CCO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

PET-UNK-824b5c6a-1
0.081

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Cc1ccncc1NC(=O)NC1(C#Cc2cn(C)cn2)CCCC1

CHR-SOS-6c45c019-14
0.081

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

MAK-UNK-0cb6a3ad-5
0.081

View
N#CCC1(O)CCOCC1

MAK-UNK-be3f299e-9
0.081

View
CC1CCC2CCCCC2C1

___-UNK-d93d40ad-1
0.081

View
Cc1ccncc1NC(=O)C12CCC(CO1)C2

MAT-POS-590ac91e-29
0.081

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COC(=O)CC1(NC(=O)c2cncnc2)CCCOC1

MAR-TRE-e82e6c98-1
0.081

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O=C(CCl)N1CCN(C2(c3cccnc3)CCCCC2)CC1

WAR-XCH-79d12f6e-8
0.081

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O=C(CC1(Cc2cccnc2)CCCCC1)Nc1cccnc1

CHR-SOS-59746812-6
0.081

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CN[C@@H]1CCc2c(NC(=O)[C@]3(OC)CCOc4ccc(Cl)cc43)cncc21

MAR-UCB-fd2e172f-18
0.080

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Nc1cncc2c1CCCC21CCCN(c2cccc(Cl)c2)C1=O

DAR-DIA-5a24bef0-11
0.080

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Discussion:

Contributor: Juliano D Zago, None - Tue, 27 Apr 2021 13:38:49 +0000