Molecule Details

SUL-UNI-1ed2f1ed-1 View Submission
C1CCC2(CC1)CCCCC2
Molecular Properties
SMILES:
C1CCC2(CC1)CCCCC2
MW: 152.16
Fraction sp3: 1.0
HBA: 0
HBD: 0
Rotatable Bonds: 0
TPSA: 0.0
cLogP: 3.9
Covalent Warhead: ✗
Covalent Fragment: ✗

C1CCCC2(CCC1)CCCCCCC21CCCCCCC1

DYE-UNK-7d027605-1
0.300

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

MAK-UNK-f983951f-14
0.179

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

MAK-UNK-f983951f-20
0.179

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C1CC23C4(C1)C15CCCC16C17CCCC18C19CCCC1%10C1%11CCCC1%12C1%13CCCC21C31C45C67C89C%11%10C%13%121

JUL-NON-ff38eb21-1
0.174

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

MAK-UNK-f983951f-8
0.171

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

MAR-TRE-d3c2bf0e-20
0.167

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

MAR-TRE-6a44bbf2-25
0.160

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O=C(CCl)N1CCN(C2(c3ccccc3)CCCCC2)CC1

WAR-XCH-79d12f6e-7
0.151

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O=C1N(c2cccc(Cl)c2)CC2(CCCCC2)CN1c1cncc2ccccc12

DAR-DIA-5d6f1b43-12
0.151

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

MAK-UNK-f983951f-15
0.150

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Cc1ccnc2[nH]c(CC3(c4cccnc4)CCCCC3)nc12

WAR-XCH-b0339bbe-1
0.141

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Cc1ncc(C2(N3CCN(C(=O)CCl)CC3)CCCCC2)s1

WAR-XCH-79d12f6e-9
0.140

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

WAR-XCH-79d12f6e-8
0.138

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Cc1ncc(C2(Cc3nc4c(C)ccnc4[nH]3)CCCCC2)s1

WAR-XCH-b0339bbe-2
0.136

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Cc1ccnc2[nH]c(C3(C#CC4CCCCC4)CCCCC3)nc12

WAR-XCH-79d12f6e-14
0.136

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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
0.136

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

BET-COM-8a5969bb-1
0.133

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

MAK-UNK-0cb6a3ad-3
0.133

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

RAF-POL-950dada1-12
0.132

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CC1(CC(=O)Nc2cccnc2)CCCCC1

MED-UNK-e6e8ef8a-6
0.132

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O=C(CCl)Nc1ccc2c(c1)OC1(CCCCC1)O2

MAR-TRE-6a44bbf2-35
0.127

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Cc1ccncc1NC(=O)NC1(c2cccnc2)CCCCC1

WAR-XCH-e55cba98-9
0.127

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Cc1ccncc1NC(=O)NC1(Oc2ccc(S(N)(=O)=O)cc2)CCCCC1

CHR-SOS-1f323c23-3
0.127

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Cc1ncc(C2(CC(=O)Nc3cccnc3)CCCCC2)s1

CHR-SOS-f7373dd1-3
0.125

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Cc1ccnc2[nH]c(C3(C#CC4CCC[N]C4)CCCCC3)nc12

WAR-XCH-bdd24732-10
0.125

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Cc1ccncc1NC(=O)C1(CCNS(C)(=O)=O)CCCCC1

ASH-UNK-40b46b30-11
0.125

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Cc1ccncc1NC(=O)NC1(Oc2ccccc2)CCCCC1

CHR-SOS-1f323c23-1
0.123

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CSC1=C(C#N)C2(CCCCC2)C(C#N)=C(NC(=O)CCl)N1

TAT-ENA-80bfd3e5-7
0.123

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CCNCC1(C(=O)Nc2cccnc2)CCCCC1

PET-SGC-1fc12be1-1
0.123

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O=C(CC1(c2cccnc2)CCCCC1)Nc1cccnc1

CHR-SOS-f7373dd1-2
0.123

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CSC1=C(C#N)C2(CCCCC2)C(C#N)=C(NC(=O)CCl)N1

MAT-POS-fa06b69f-2
0.123

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OCC1(c2ccccn2)CCCC1

AAR-POS-0daf6b7e-22
0.122

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C=CC(=O)N(C1CCC2(CCCC2)CC1)C(C(=O)NC(C)(C)C)c1cccnc1

LON-WEI-adc59df6-94
0.122

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O=C(CCl)N1CCCCC1

SAD-SAT-d8079f6f-3
0.121

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O=C(O)c1nc(Cl)[nH]c1CCC1(C#CC2CCCC2)CCCCC1

WAR-XCH-b0339bbe-10
0.121

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O=C(CCl)N1CCCCCC1

SAD-SAT-d8079f6f-5
0.121

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Cc1ccncc1NC(=O)CNC1(c2ccccc2)CCCCC1

WAR-XCH-e55cba98-11
0.121

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

MAR-TRE-92684b97-95
0.121

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CN1CCN(C(=O)C2(c3c[nH]c4ncccc34)CCCCC2)CC1

NIC-BIO-174c9b04-3
0.119

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O=C(Nc1cccnc1)C1(n2cnnn2)CCCCC1

MAR-TRE-04c86cea-86
0.119

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O=C(CC1(Cc2cccnc2)CCCCC1)Nc1cccnc1

CHR-SOS-59746812-6
0.119

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O=C(CCl)N1CCCCCCC1

SAD-SAT-d8079f6f-6
0.118

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

MAT-POS-ea426761-42
0.118

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O=C(CC1(c2ccccc2)CCCCC1)Nc1cccnc1

CHR-SOS-f7373dd1-1
0.117

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

CHR-SOS-6c45c019-3
0.116

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Cc1ccncc1NCc1ccncc1NC1(C#Cc2ccccn2)CCCCC1

WAR-XCH-bdd24732-45
0.115

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C1CCCC2CCCCCCC(CC1)C1CCC2CC1

DYE-UNK-7d027605-2
0.115

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O=C(CC1(Cc2ccccc2)CCCCC1)Nc1cccnc1

CHR-SOS-59746812-5
0.115

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N#CC1(CC(=O)Nc2cnccc2CO)CCCCC1

CHA-KIN-ceadbd93-5
0.115

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O=C(CCl)N1CC2CC1CN2C1(c2ccccc2)CCCCC1

MAK-UNK-5d2caa6f-12
0.115

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NS(=O)(=O)c1ccc(OC2(CC(=O)Nc3cccnc3)CCCCC2)cc1

CHR-SOS-70e4c98a-2
0.114

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

CHR-SOS-6c45c019-2
0.114

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O=C(CC1(C#Cc2ccncn2)CCCCC1)Nc1cccnc1

CHR-SOS-b301fc01-7
0.114

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O=C(NC1(C(=O)O)CCCCc2ccccc21)c1cncnc1

MAR-TRE-9d18ae8c-27
0.113

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NS(=O)(=O)c1cccc(C2(c3ccc4ccccc4c3)CCCCC2)c1

WAR-XCH-b0339bbe-4
0.113

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O=C(CCl)N1CCC(NC2(C#CC3CCCCC3)CCCCC2)CC1

WAR-XCH-b0339bbe-7
0.113

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NCC1(CC(=O)NCC(=O)Nc2cccnc2)CCCCC1

MAR-TRE-04c86cea-81
0.113

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CC1CCCC(C#N)CC1

ABI-SAT-95eab675-6
0.111

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Cc1ccncc1NC(=O)NC1(C#Cc2ccccn2)CCCCC1

CHR-SOS-6c45c019-1
0.111

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O=C(CC1(Oc2ccccc2)CCCCC1)Nc1cccnc1

CHR-SOS-70e4c98a-1
0.111

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O=C(NCCCN1C(=O)NC2(CCCCC2)C1=O)c1cncnc1

MAR-TRE-4f781e27-7
0.111

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Cc1ccncc1NC(=O)NC1(C#Cc2cn(C)cn2)CCCCC1

CHR-SOS-6c45c019-13
0.110

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CCOC1CC(NC(=O)NC(C)Cn2cncn2)C12CCCCC2

NJA-MAN-b9fb953f-9
0.110

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Nc1ccc(NC(=O)CN2C(=O)NC3(CCCCC3)C2=O)cn1

MAR-TRE-b77b7921-63
0.109

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N#Cc1ccccc1CNC1(C#CC2CCCC2)CCCCC1

WAR-XCH-b0339bbe-8
0.109

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Cc1cc2ncn(C3(c4cccnc4)CCCCC3)c2cc1C

WAR-XCH-79d12f6e-12
0.109

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Nc1nccc(C#CC2(CC(=O)Nc3cccnc3)CCCCC2)n1

CHR-SOS-54d5cf3e-5
0.108

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O=C(CC1(Cn2cnnn2)CCCCC1)Nc1cccnc1

MAR-TRE-f6f5f473-52
0.108

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O=C(Nc1ccccc1O)C1(C#Cc2ccccn2)CCCCC1

WAR-XCH-b0339bbe-17
0.108

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O=C(CC1(C#Cc2cccnc2)CCCCC1)Nc1cccnc1

CHR-SOS-b301fc01-2
0.108

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COc1ccc(C2(CC(=O)N3CCC(C(N)=O)CC3)CCCCC2)cc1

WAR-XCH-72a8c209-3
0.108

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Cc1cc2ncn(C3(C#CC4CCCCC4)CCCCC3)c2cc1C

WAR-XCH-b0339bbe-11
0.108

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CS(=O)(=O)NCCC1(CC(=O)Nc2cccnc2)CCCCC1

PET-SGC-d0156db4-2
0.108

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O=C(CCl)N1CCC(NC2(c3cccnc3)CCCCC2)CC1

WAR-XCH-79d12f6e-5
0.106

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Cc1nn(-c2ccccc2)c2c1C1(CCCCC1)SCC(=O)N2

CHR-GRO-51f79798-1
0.106

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N#Cc1ccc(NCC2(C#Cc3ccccn3)CCCCC2)nc1

WAR-XCH-b0339bbe-16
0.106

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O=C(CC1(C#Cc2ccncc2)CCCCC1)Nc1cccnc1

CHR-SOS-b301fc01-3
0.106

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Cc1ncc(C2(N3CC4CC3CN4C(=O)CCl)CCCCC2)s1

MAK-UNK-10799360-1
0.106

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NC(=O)C1CC2(CCCN(C(=O)CCl)C2)CC1c1ccccc1

MED-COV-4280ac29-27
0.106

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

MAK-UNK-f983951f-17
0.105

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Cc1ccncc1NC(=O)Cc1cc(N2CCCCC2)cc(C2(I)CC2)c1

DAR-DIA-0cde14eb-19
0.105

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Cc1ccncc1NC(=O)CC1(c2cccc(S(N)(=O)=O)c2)CCCCC1

CHR-SOS-e960e883-4
0.105

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N#Cc1ccccc1CNC1(C#Cc2ccccn2)CCCCC1

WAR-XCH-b0339bbe-13
0.104

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NS(=O)(=O)c1cccc(C2(Cc3ccc4ccccc4c3)CCCCC2)c1

WAR-XCH-b0339bbe-5
0.104

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Cc1nn(-c2ccc(F)cc2)c2c1C1(CCCCC1)SCC(=O)N2

CHR-GRO-51f79798-4
0.104

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

MAR-TRE-2fd8122f-32
0.104

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O=C(Nc1nncn1C1CC1)C1(c2cccc(Cl)c2)CCCCC1

NAU-LAT-e1818702-6
0.104

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Cc1ccncc1NC(=O)NC1(Oc2cccc(S(N)(=O)=O)c2)CCCCC1

CHR-SOS-1f323c23-2
0.104

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C=CC(=O)N1CCC1

SAD-SAT-6b5a89f0-9
0.103

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O=C(CCl)N1CCC1

MAK-UNK-95198336-3
0.103

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Cc1nn(-c2ccc(Cl)cc2)c2c1C1(CCCCC1)SCC(=O)N2

CHR-GRO-51f79798-2
0.103

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NC(=O)C1CC2(CCCN(C(=O)CCl)C2)CC1c1ccsc1

NIR-THE-99f25457-2
0.103

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OCc1ccncc1-c1cc(C2(c3ccccc3)CCCCC2)ccn1

WAR-XCH-79d12f6e-13
0.103

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Cc1ncc(CC2(CC(=O)Nc3cccnc3)CCCCC2)s1

CHR-SOS-59746812-4
0.103

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O=C(CC1(C#Cc2ccnnc2)CCCCC1)Nc1cccnc1

CHR-SOS-b301fc01-5
0.103

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CN1C(=O)N(CC(=O)Nc2cccnc2)C(=O)C12CCCCC2

MAR-TRE-b77b7921-52
0.103

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Cn1ccc2cccc(C3(C#Cc4ccccn4)CCCCC3)c21

WAR-XCH-79d12f6e-16
0.103

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O=C(CCl)N1CCC(NC2(C#CC3CCCCN3)CCCCC2)CC1

WAR-XCH-e55cba98-6
0.103

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O=C(Cc1c[nH]c2ncccc12)NCC1(C(=O)O)CCCCC1

MAR-TRE-3159af1a-41
0.103

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O=C1N(c2cncc3ccccc23)CCC2(CCCCC2)N1c1cccc(Cl)c1

DAR-DIA-5d6f1b43-10
0.103

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Discussion:

Contributor: sul, University of Maryland - Wed, 19 May 2021 17:14:24 +0000