Molecule Details

BUT-UNK-efbf8c2c-2 View Submission
CC12C3(C)C4(C)C1(C)C1(C)C2(C)C3(C)C41C
Molecular Properties
SMILES:
CC12C3(C)C4(C)C1(C)C1(C)C2(C)C3(C)C41C
MW: 216.19
Fraction sp3: 1.0
HBA: 0
HBD: 0
Rotatable Bonds: 0
TPSA: 0.0
cLogP: 4.1
Covalent Warhead: ✗
Covalent Fragment: ✗

CC12C3C4C5C6C7C8C5C3C3C8C5C7C7C6C4C1C7C5C32

SWA-SWA-8fdb1140-2
0.158

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CN1C(=O)N(C)C1=O

MAK-UNK-4b073b5c-10
0.133

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CN1C(=O)NC1=O

MAK-UNK-4b073b5c-11
0.125

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

MAK-UNK-0cb6a3ad-3
0.125

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

BET-COM-8a5969bb-1
0.125

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CO

NIC-UNK-a1379f79-2
0.125

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CCl

NIC-UNK-a1379f79-3
0.125

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CC1(C)OB(c2cnc(C#N)nc2)OC1(C)C

AAR-RCN-67438d21-1
0.111

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Cc1cc(F)ccc1COC1(C)CNC1

JOH-IMS-54aa76a2-7
0.095

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

MAR-TRE-0fda4e82-51
0.093

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CCO

JAM-UNK-fcc74568-1
0.091

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CC#N

MAK-UNK-4b073b5c-7
0.091

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CC1(OCC(=O)Cc2cncnc2)CNC1

MAK-UNK-748f8b7a-8
0.089

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CC1(c2cccc(NC(=O)c3cncnc3)c2)NC(=O)NC1=O

MAR-TRE-66ac689e-8
0.088

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Cn1cc(C#N)s1

ABI-SAT-95eab675-1
0.087

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

MAR-TRE-14ce9fd6-98
0.086

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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
0.081

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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
0.081

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CC1(C)OC(=O)N(c2cncnc2)C1=O

MAR-TRE-85681e92-43
0.079

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CS(#N)=O

MAK-UNK-95198336-16
0.077

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CC1C(=O)N(c2cncnc2)C(=O)C1(C)C

MAR-TRE-85681e92-82
0.077

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O=C1NC(=O)N1

MAK-UNK-4b073b5c-3
0.077

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CC1(c2ccc(C(=O)NC(=O)c3cncnc3)cc2)NC(=O)NC1=O

MAR-TRE-66ac689e-38
0.075

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CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)[C@@]1(C)Cc1ccc(Br)cc1

HAO-BIO-c9aafde3-10
0.074

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Cc1ncncc1C#CCNCCc1ccccc1

MAK-UNK-194150d3-17
0.073

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CC1CCC2(CC1)OCC2C

MAK-UNK-0cb6a3ad-4
0.071

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Cc1nc(N(C)C(=O)C2CCN(C(=O)CCl)CC2)sc1C(=O)O

YOI-UNK-a533afbc-2
0.071

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Cc1nc(N(C)C(=O)C2CCN(C(=O)CCl)CC2)sc1C(=O)O

YOI-UNK-12211982-2
0.071

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COCC1(C(=O)Nc2cc(Br)cnc2O)CCNCC1

MAR-TRE-9c797165-30
0.070

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Cc1nc(SCC(N)=O)c(C#N)c(C)c1C

MAR-TRE-0fda4e82-22
0.070

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CC1(C)CC(=O)c2cc(C#N)c(SCC(N)=O)nc2C1

MAR-TRE-14ce9fd6-15
0.069

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Cc1ncccc1NC(=O)C[C@]1(C(=O)Nc2cccnc2C)CCNC1

MAR-TRE-7f7bb9f0-95
0.069

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CCC(=N)N

AAR-POS-d2a4d1df-17
0.067

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

MAK-UNK-0cb6a3ad-5
0.067

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CC1(C)CCC(NC(=O)c2cncnc2)(C(=O)O)CC1

MAR-TRE-9d18ae8c-96
0.067

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CC1CCC2CCCCC2C1

___-UNK-d93d40ad-1
0.067

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CC1(C(=O)O)CC1(Cl)c1nc(O)oc1CCl

MAR-TRE-8a25d817-71
0.065

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Cc1cncc(NC(=O)CNC(=O)CN)c1

MAR-TRE-67513f76-6
0.065

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Cc1ccc(NC(=O)CNC(=O)CN)c(C)n1

MAR-TRE-9c797165-82
0.065

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CC1(C)CCc2onc(CNC(=O)c3cncnc3)c2C1

MAR-TRE-9d18ae8c-55
0.065

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Cc1nc(C)c(CC#N)s1

MAR-TRE-6c5ef77a-97
0.065

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CC1(C)CN(S(=O)(=O)c2c[nH]c3nccc(Cl)c23)CCC1N

MAR-TRE-3159af1a-48
0.065

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CC1(C)OC(=O)N(c2c[nH]nc2CCl)C1=O

MAR-TRE-423310b6-48
0.064

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CC1(c2cccc(CNC(=O)c3cncnc3)c2)NC(=O)NC1=O

MAR-TRE-66ac689e-1
0.063

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C(#Cc1cncnc1)CNCCc1ccccc1

MAK-UNK-194150d3-13
0.062

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CC1(C)CC(C(=O)Nc2cncnc2)C(C)(C)N1O

MAR-TRE-85681e92-76
0.062

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CC(F)C#N

ABI-SAT-128a7dc3-3
0.062

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CSc1nc(SCC(N)=O)c2sc3c(c2n1)COC(C)(C)C3

MAR-TRE-f5c2d31c-41
0.062

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CC1(C)CN(C(=O)C2CCN(C(=O)CCl)CC2)CC1N

YOI-UNK-15f562e8-2
0.062

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

MAR-TRE-6a44bbf2-25
0.062

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

SUN-DEP-1496052a-2
0.062

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CC1(C)COC(C)(CCc2nc(O)oc2CCl)OC1

MAR-TRE-8a25d817-25
0.061

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CC(=O)c1cc(C#N)c(SCC(N)=O)nc1C

MAR-TRE-6c5ef77a-31
0.061

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C/C=C1\C(C2(C)CCCC(C)(C)C2)=CCC2C1[C@@H](OC(C)=O)O[C@H]2OC(C)=O

MAR-UNI-c84db004-10
0.061

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

MAR-TRE-9d18ae8c-95
0.060

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CC1(CC(=O)Nc2cccnc2)CCCCC1

MED-UNK-e6e8ef8a-6
0.060

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COC(=O)CN1C(=O)CN(c2nc(C)cc(C)n2)C1=O

MAR-TRE-f5c2d31c-62
0.060

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

MAR-TRE-aca67d11-88
0.060

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CCSc1nc(SCC(N)=O)c2sc3c(c2n1)COC(C)(C)C3

MAR-TRE-f5c2d31c-40
0.060

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Cc1ccc(-c2cc(C(=O)NCc3cccc([C@@]4(C)NC(=O)NC4=O)c3)c3c(C)noc3n2)cc1

VLA-UNK-c3e99b7a-10
0.060

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COc1ccc(Cl)cc1OCCNC(=O)C1(C)C(=O)Nc2cccc(OC)c21

VLA-UNK-eaa804fd-2
0.059

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COc1cc(Cl)c(Cl)cc1OCCNC(=O)C1(C)C(=O)Nc2cccc(OC)c21

VLA-UNK-eaa804fd-5
0.059

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N#CC12CC1C2

MAK-UNK-95198336-2
0.059

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CC1C(C)C1C#N

MAK-UNK-9b4e5ff2-2
0.059

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CC1(C)C(=O)NC(=O)N1CC(=O)NC(=O)c1cncnc1

MAR-TRE-e82e6c98-7
0.059

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

MAK-UNK-f983951f-3
0.059

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CC12CC3(C)CC(NC(=O)c4cncnc4)(C1)CC(C(=O)O)(C2)C3

MAR-TRE-9d18ae8c-71
0.058

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

MAR-TRE-ebcc4ad6-5
0.058

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Cc1ccc(N(C)C2CCN(c3ccc(S(N)(=O)=O)cc3)CC2)cc1

WAR-XCH-b6889685-56
0.058

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CC(=O)N1[C@@H](CC(N)=O)C2C[C@]1(C(C)=O)CN2C(=O)CCl

MAK-UNK-ec98eaf6-30
0.058

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CC(=O)[C@@H]1C2C[C@@](CC(N)=O)(CN2C(=O)CCl)N1C(C)=O

MAK-UNK-ec98eaf6-31
0.058

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Cc1cc(-c2cc(C(=O)NCc3cccc([C@@]4(C)NC(=O)NC4=O)c3)c3c(C)noc3n2)c(C)o1

VLA-UNK-c3e99b7a-2
0.057

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Cc1noc2nc(-c3ccc(F)cc3)cc(C(=O)NCc3cccc([C@@]4(C)NC(=O)NC4=O)c3)c12

VLA-UNK-c3e99b7a-6
0.057

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COc1ncc(Cl)cc1C1=N[C@@](C)(C=O)CC1

CLI-TLC-c624b5b9-1
0.057

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

SAD-SAT-689b7d5a-9
0.057

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CN(c1ccc(F)cc1)C1CCN(c2ccc(S(N)(=O)=O)cc2)CC1

WAR-XCH-b6889685-57
0.057

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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
0.056

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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
0.056

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

MAR-UNI-c84db004-19
0.056

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CCNc1ccc(C#N)cn1

AAR-POS-d2a4d1df-5
0.056

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C1CCC2(CC1)CCCCC2

SUL-UNI-1ed2f1ed-1
0.056

View
Cc1ccnc(C)c1NC(=O)C(C)c1ccc(F)c(F)c1

BAR-COM-0f94fc3d-46
0.056

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C1CCCC2(CCC1)CCCCCCC21CCCCCCC1

DYE-UNK-7d027605-1
0.056

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CC1(NC(=O)Cc2cccc(Cl)c2)CCNC1=O

MAT-POS-0bc33984-2
0.056

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

MAR-UNI-c84db004-11
0.056

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Cc1ccncc1N1C(=O)CCN(CC(N)=O)C1=O

KIM-UNI-60f168f5-4
0.056

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CC1(C)C(=O)NC(=O)N1CC(=O)Nc1ccc(N)nc1

MAR-TRE-7f7bb9f0-20
0.056

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CCNCC1(C(=O)Nc2cccnc2)CCCCC1

PET-SGC-1fc12be1-1
0.056

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CN(Cc1cccnc1Cl)C(=O)CC1(C)C(=O)N=C2C=CC=CN21

MAR-TRE-c8530538-61
0.055

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COc1cccc(-c2nc3c(c(SCC(N)=O)n2)COC(C)(C)C3)c1

MAR-TRE-f5c2d31c-82
0.055

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

MAR-TRE-92684b97-95
0.055

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COCc1cc(C2(N3CCN(C#N)CC3)CC2)sc1Br

JOH-UNI-27ac80fd-40
0.055

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CC1(C)CCC(NC(=O)c2cncnc2)(C(=O)O)c2ccccc21

MAR-TRE-9d18ae8c-42
0.055

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C=CC(=O)NC1CC(OCc2ccccc2)C1(C)C

DAV-IMP-59dd6621-7
0.055

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Cc1noc(C)c1CCC(=O)Nc1ccc(N)nc1

MAR-TRE-4b834d9a-89
0.055

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

WAR-XCH-79d12f6e-9
0.055

View
Cc1nc(CCNC(=O)c2cncnc2)sc1C(=O)O

MAR-TRE-e82e6c98-75
0.055

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COC(=O)CC(NC(=O)c1cncnc1)c1ccc(F)cc1

MAR-TRE-66ac689e-95
0.055

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CC1(C)CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2

LOR-NEU-c8f11034-8
0.055

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Cc1ccncc1N1C(=O)CCN(CCC(N)=O)C1=O

KIM-UNI-60f168f5-6
0.055

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Discussion:

Contributor: Butto - Thu, 17 Mar 2022 07:18:57 +0000