Molecule Details

SWA-SWA-8fdb1140-2 View Submission
CC12C3C4C5C6C7C8C5C3C3C8C5C7C7C6C4C1C7C5C32
Molecular Properties
SMILES:
CC12C3C4C5C6C7C8C5C3C3C8C5C7C7C6C4C1C7C5C32
MW: 274.17
Fraction sp3: 1.0
HBA: 0
HBD: 0
Rotatable Bonds: 0
TPSA: 0.0
cLogP: 2.85
Covalent Warhead: ✗
Covalent Fragment: ✗

N#CC12CC1C2

MAK-UNK-95198336-2
0.167

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

BUT-UNK-efbf8c2c-2
0.158

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

MAK-UNK-0cb6a3ad-3
0.156

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

BET-COM-8a5969bb-1
0.156

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CNC1CC1C#N

MAK-UNK-9b4e5ff2-5
0.129

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CC1C(C)C1C#N

MAK-UNK-9b4e5ff2-2
0.120

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

MAR-TRE-14ce9fd6-98
0.116

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Cc1cnc(C#N)[nH]1

MAK-UNK-7732b35b-1
0.114

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CC1CC1C#N

MAK-UNK-9b4e5ff2-1
0.111

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N#CC1(O)CC2CCC1C2

MAK-UNK-be3f299e-11
0.111

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

DAN-PUR-3907f623-2
0.111

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CC(=O)N1C2CC([C@@H]1CC(N)=O)N(C(=O)CCl)C2

MAK-UNK-ec98eaf6-29
0.111

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

YOI-UNK-15f562e8-2
0.109

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

AAR-POS-0daf6b7e-21
0.108

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CNc1cnc(C#N)nc1

MAK-UNK-ed378e62-10
0.108

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CS(=O)(=O)CC#N

MAK-UNK-95198336-15
0.107

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CC1C(O)C1C#N

ASH-UNK-e28bb067-1
0.107

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CC1C(N)C1C#N

ABI-SAT-95eab675-5
0.107

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CC1CCC2CCCCC2C1

___-UNK-d93d40ad-1
0.105

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CC1CC(C#N)C1

ABI-SAT-128a7dc3-1
0.103

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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
0.102

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CC#N

MAK-UNK-4b073b5c-7
0.100

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CS(=O)(=O)C1=C(Cl)CC(C#N)C1

ABI-SAT-128a7dc3-7
0.098

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CC1CN(C(=O)CCl)C(C)O1

SAD-SAT-d8079f6f-1
0.098

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

MAR-TRE-0fda4e82-51
0.096

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CC(=O)N1CCN(C(=O)CCl)C[C@@H]1CC(N)=O

DAN-PUR-3907f623-1
0.094

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CSC1CC1C#N

ASH-UNK-e28bb067-7
0.094

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COC1CC1C#N

ASH-UNK-e28bb067-6
0.094

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CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)[C@H](C(C)=O)C(=O)[C@]12C

MAR-TRE-fffca54f-50
0.094

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CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(C(C)=O)C(=O)C12C

MAR-TRE-ebcc4ad6-14
0.094

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Cn1cc(C#N)s1

ABI-SAT-95eab675-1
0.094

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N#CC12CC3CC(CC(C3)C1)C2

MAK-UNK-be3f299e-8
0.094

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COc1ccnc(C#N)n1

MAK-UNK-ed378e62-5
0.093

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CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C#N)C[C@@H]1NCNC1=O)C2(C)C

ALE-ALC-f14a0fae-1
0.093

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CS1=NC(CC(=O)N2CCN(C(=O)CCl)CC2)C=C1

SAD-SAT-1b030f84-4
0.093

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COC1=CN(CCN(C)C)CC(C2(c3ccccc3)CC2)C1

DAR-DIA-a80d16a0-10
0.092

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

ZHA-UNK-6154d07a-2
0.092

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CC(=O)N1CC2CC1CN2C(=O)CCl

MAK-UNK-3f402c2b-29
0.091

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N#CC1C2C1C2C(F)(F)F

ABI-SAT-2adc218e-4
0.091

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CC1C(C#N)C1C(F)(F)F

ABI-SAT-3cb25904-4
0.091

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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
0.091

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CC1(C)OCC(C(Oc2csc(CCl)n2)C(=O)O)O1

MAR-TRE-36bf7dba-71
0.091

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CN1CCN(C(=O)C2C[C@@H]3CC[C@H](C2)N3C(=O)CCl)CC1

ALE-SYG-bac15da4-1
0.091

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CC1(C)[C@H]2CN(C(=O)[C@@H](NC(=O)C(F)(F)Cl)S(C)(C)C)[C@H](C(=O)N[C@H](C#N)C[C@@H]3NCNC3=O)[C@H]21

JAK-UCS-5a86e276-1
0.090

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COC1=CN(CCN(C)C)CC(C2(c3ccc(Cl)cc3)CC2)C1

DAR-DIA-a80d16a0-5
0.090

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Cc1ccncc1NC(=O)Nc1cccc(C2(C)CC2)c1

DAR-DIA-0cde14eb-5
0.090

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

MAR-TRE-85681e92-76
0.089

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CC1CNCCN1c1ccc(C#N)nc1

JOH-UNI-522b0723-3
0.089

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CC1OCCN(c2ccc(C#N)nc2)C1C

JOH-UNI-522b0723-2
0.089

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Cc1ccccc1C(=O)C(=O)N1CCN(C(=O)CCl)CC1

MAK-UNK-6ca90168-4
0.089

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CS(=O)(=O)C1CC1C#N

MAK-UNK-95198336-13
0.088

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CC1C(C#N)C1S(C)(=O)=O

ABI-SAT-3cb25904-5
0.088

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CC(C)C(=O)OCC(=O)[C@@]12O[C@H](C3CCCCC3)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]12C

PRA-UNK-b610212c-1
0.088

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N#CC1CC1C(O)(F)F

ABI-SAT-128a7dc3-8
0.088

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CC1NCCN(c2ccc(C#N)nc2)C1C

JOH-UNI-522b0723-5
0.088

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

AAR-RCN-67438d21-1
0.087

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CCC(=O)N1COC(C#N)C1

SAD-SAT-6b5a89f0-7
0.087

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Cc1ccncc1NC1C(c2ccccc2)c2ccccc2CN1C(=O)CCl

MIH-UNI-e573136b-13
0.086

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N#Cc1ccc(NC(=O)Nc2cccnc2)s1

DAR-DIA-842b4336-5
0.086

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CC1C(C#N)C1C(N)=O

ABI-SAT-2adc218e-5
0.086

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C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@@H]3[C@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC(=O)[C@]3(C)[C@H]1[C@@H]2C

BRU-UNI-418e22dc-4
0.085

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N#CC1C=CN(C(=O)CCl)S1(=O)=O

MAK-UNK-6c8f5f75-5
0.085

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CN(CCCCNC(=O)/C=C/c1ccccc1)CCCNC(=O)/C=C/c1ccccc1

MIC-FED-19b1f86d-4
0.085

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Cc1ccncc1NC(=O)C1CCC12CCC2

MAT-POS-590ac91e-22
0.085

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Cc1ccncc1NC(=O)[C@H]1C[C@](O)(C#N)C1

MAT-POS-590ac91e-26
0.083

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CCC1=CN(CCN(C)C)CC(C2(c3ccc(Cl)cn3)CC2)C1

DAR-DIA-a80d16a0-1
0.083

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

MAK-UNK-ec98eaf6-31
0.083

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CS(=O)(=O)C1CCC(CF)C(C#N)C1

ABI-SAT-ddc50085-3
0.083

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N#Cc1cn(C2C=C(F)C=N2)s1

YOI-UNK-4c10088f-3
0.083

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CC(=O)N1CCC(C(=O)NCC#N)CC1

MAR-TRE-6c5ef77a-34
0.083

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C=C[C@@H]1C=C(C)[C@@H]2[C@@H]3[C@H](Oc4ccc(cc4)C[C@@]4(O)C[C@@H](C(=O)N4)C(=O)[C@@H]31)[C@@H]1[C@H](C)C[C@@H](C)C[C@]21C

BRU-UNI-248b30bc-35
0.083

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C#Cc1ccccc1C(=O)C(=O)N1CCN(C(=O)CCl)CC1

MAK-UNK-6ca90168-5
0.083

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CS(=O)(=O)C1CC(C#N)C1

MAK-UNK-95198336-12
0.083

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

MAR-TRE-85681e92-82
0.083

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CC(C)(C)NC(=O)NC(C(=O)N1CC2C(C1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C

KEI-TRE-fa9ada3e-6
0.083

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CC(=O)N1CCN(C(=O)Cc2ccc3c(c2)C(=O)C(C(=O)Nc2cccc(Cl)c2)C3)CC1

RIT-AID-d1f3f5d2-1
0.082

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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
0.082

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CC1CN(CC(=O)C(C#N)c2ccccc2)CC(C)O1

MAR-TRE-0fda4e82-57
0.082

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Cc1ccncc1NC(=O)[C@@]12COC[C@@H]1C2

MAT-POS-590ac91e-3
0.082

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

SAD-SAT-689b7d5a-9
0.082

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CC(C)=CCC[C@@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C

SAL-UNI-60119594-4
0.082

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C1CC23CC2CC2C4C5CC6C7C8CC9CC9(C1)C1C3C(C1C867)C254

FAY-UNK-1ba33a02-1
0.082

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C1CN[C@H](C2=NC([C@@H]3CCCN3)=N2)C1

BUT-SEX-9e782cc8-4
0.081

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CC(C)N1CCN(C(=O)CCl)[C@H](CC(=O)Nc2cccnc2)C1

THO-SYG-f9b2970d-1
0.081

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CC1CCC2(CC1)OCC2C

MAK-UNK-0cb6a3ad-4
0.081

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N#CC1CC1

MAK-UNK-95198336-1
0.080

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C1CC2CCCC2C1

SWA-SWA-8fdb1140-3
0.080

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CC(F)C#N

ABI-SAT-128a7dc3-3
0.080

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

MAK-UNK-f983951f-7
0.080

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Cn1cnc(C#CC2(NC3CCN(C(=O)CCl)CC3)CCCCC2)c1

WAR-XCH-e55cba98-7
0.080

View
CC1(C)[C@H]2CN(C(=O)[C@@H](NC(=O)C(F)(F)F)C(F)(F)F)[C@H](C(=O)N[C@H](C#N)C[C@H]3C(=O)NCC3N)[C@H]21

ALE-ALC-890838c9-1
0.080

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CNS(=O)(=O)N1CC(C(=O)Nc2cnccc2C(F)(F)F)c2cc(Cl)ccc2C1=O

EDJ-MED-343bb62d-2
0.080

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CC1(C)[C@H]2CN(C(=O)[C@@H](NC(=O)C(F)(F)F)C(F)(F)F)[C@H](C(=O)N[C@H](C#N)C[C@H]3C(=O)NCC3N)[C@H]21

ALE-ALC-9a85a81e-1
0.080

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Cc1cccc(CC2CC3CCC(C2)N3C(=O)CCl)c1

MAK-UNK-af83ef51-8
0.079

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CC(C)C[C@@H]1CN(C(=O)CCl)CCN1Cc1cccc(C#N)c1

SAD-SAT-c989feaa-2
0.079

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CC(O)C1N=CNC1=O

ASH-UNK-e28bb067-10
0.079

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C[C@@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CC[C@@](O)(C(=O)CO)[C@]3(C)C[C@H](O)[C@H]12

MAR-TRE-fffca54f-29
0.079

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CC1(C)OC(C(O)CO)C(C(CO)c2nc(O)sc2CCl)O1

MAR-TRE-aca67d11-51
0.078

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CC(C(=O)N1CCN(C(=O)CCl)CC1)c1ccccc1C#N

MAK-UNK-6ca90168-7
0.078

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C[C@@]1(F)/C(=C2/CC(c3nn[nH]n3)=NC2=O)O[C@@H](CO[P@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)[C@H]1C#N

ASH-IND-65ab4b99-4
0.078

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Discussion:

Contributor: swag?, swag? - Mon, 07 Sep 2020 08:57:00 +0000