Molecule Details

FUN-UNK-4860b43a-5 View Submission
[K]
Molecular Properties
SMILES:
[K]
MW: 38.96
Fraction sp3: 0.0
HBA: 0
HBD: 0
Rotatable Bonds: 0
TPSA: 0.0
cLogP: -0.38
Covalent Warhead: ✗
Covalent Fragment: ✗

COC1C(O)C(O)C(O)C(O)C1O

MAR-TRE-ebcc4ad6-27
0.059

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NC(=O)Cc1cncnc1

JOH-IMS-4b4cc7e6-3
0.040

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O=C(CCl)N1C=COC1

MAK-UNK-4b073b5c-22
0.036

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OCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO

MAR-TRE-fffca54f-54
0.032

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CS(=O)(=O)C1=C(Cl)CC(CCN)=C1

ABI-SAT-128a7dc3-6
0.029

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Cc1cc(O)nc(Cc2cc(C)c(Cc3nc(C)cc(O)n3)cc2C)n1

MAR-TRE-fd17a9b8-71
0.029

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Nc1cccc(OCc2ccccc2)c1

MAT-POS-162a9720-7
0.027

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O=C1CC[C@H](N2C(=O)c3ccccc3C2=O)C(=O)N1

MAR-TRE-fffca54f-28
0.026

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CS(=O)(=O)NCCc1cccc(O)c1

ANT-DIA-b7f58f21-2
0.026

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CCNc1sc(C(C)=O)c(N)c1C#N

MAR-TRE-6c5ef77a-79
0.026

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COC1C(C)OC(c2ccsc2)C1O

MAK-UNK-acefcb18-9
0.026

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CCC(C)C1OC2CCC(C)C2C1OC

JON-UNK-8b39a781-1
0.025

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CC(C)[C@H](NCC#N)C(=O)N1CCOCC1

MAK-UNK-be3f299e-5
0.025

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CCC(CC)C(=O)N1CCC(C(=O)SCF)CC1

GIA-UNK-995df016-2
0.024

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CC(=O)N1CCN(Cc2cc(O)cc(Cl)c2)CC1

KIM-UNI-2ee5d8f9-1
0.024

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O=C1OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21

MAR-TRE-fffca54f-81
0.024

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O=S(=O)(O)CC(O)Cc1nc(O)oc1CCl

MAR-TRE-8a25d817-22
0.024

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Cn1c(=O)c2ccccc2n(CC#N)c1=O

MAR-TRE-0fda4e82-64
0.023

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OB(O)c1cc(OCc2ccccc2)ccc1F

SER-UNI-400afb01-5
0.023

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O=C(CCl)N1CCN(Cc2cc(O)cc(Cl)c2)CC1

SAD-SAT-581007d4-7
0.022

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CCC(CC)C(=O)C(C#N)C(=O)Nc1ccc(F)cc1

JOH-UNI-c7afdb96-14
0.022

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O=C(CCl)N1CCN(Cc2cc(O)cc(Cl)c2)CC1

MAT-POS-2db6411e-2
0.022

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c1ccc(CCNCSc2cnccn2)cc1

MAK-UNK-194150d3-2
0.022

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Nc1ccn(C2CCC(CO)O2)c(=O)n1

MAR-TRE-ebcc4ad6-34
0.022

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C=CC(=O)N1CCN(Cc2cc(O)cc(Cl)c2)CC1

SAD-SAT-581007d4-8
0.022

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N#Cc1c(NC(=O)CCl)sc2c1CCCC2

PRO-INS-c91ddbbd-1
0.022

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O=C(Nc1ccc(NC(=O)C2CC2)nc1)C1CCNCC1

MAR-TRE-4b834d9a-56
0.022

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CC(=O)N(C)CCCN1c2ccccc2CCc2ccccc21

KEN-UNI-c79d77dd-1
0.022

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Cn1c2ccccc2c(=O)n2c(=O)c3ccccc3cc12

MAT-POS-b5746674-44
0.021

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CC(=O)NC(CC(=O)n1ccn(C)c1=[Au+]Cl)C(=O)O

MAR-TRE-4f39ef4a-69
0.021

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O=C1Nc2c(cc(-c3ccncc3)cc2C(F)(F)F)C1=O

NAU-LAT-ec9c7557-2
0.021

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O=C(Nc1cccnc1)C1=CS(=O)(=O)CCC1

JAN-GHE-4287bd1a-9
0.021

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N#Cc1cccc(NC(=O)Nc2cccnc2)c1

ANN-UNI-26382800-4
0.021

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COc1cccc(NC(=O)Nc2cccc(C#N)c2)c1

ANN-UNI-26382800-6
0.021

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N#Cc1cccc(NC(=O)Nc2cccnc2)c1

WAR-XCH-eb7b662f-1
0.021

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N#Cc1cccc(NC(=O)Nc2cccnc2)c1

JOR-UNI-61e7b1d5-2
0.021

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Cc1ccncc1NC(=O)CC1CC2CC2C1

MAT-POS-590ac91e-23
0.021

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N#Cc1cccc(NC(=O)Nc2cccnc2)c1

DAR-DIA-23aa0b97-5
0.021

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O=C(c1cc(-n2nc3ccc(O)cc3n2)c(O)cc1O)c1cc(-n2nc3ccc(O)cc3n2)c(O)cc1O

HOL-KAN-545e4d08-1
0.020

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CC(=O)Nc1ccc(NC(=O)CSc2nccc(O)n2)cc1

MAR-TRE-f5c2d31c-10
0.020

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Nc1cccc2c1C(=O)N([C@H]1CCC(=O)NC1=O)C2=O

MAR-TRE-fffca54f-18
0.020

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N#CC(C(=O)Nc1ccccc1)C(=O)c1cccc(Cl)c1

JOH-UNI-c7afdb96-4
0.020

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N#CCCn1c(CC(N)=O)nc2ccccc21

MAR-TRE-a3327163-28
0.020

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O=C1CC(c2cccnc2)CCN1c1ccccc1

DAR-DIA-fc970077-4
0.020

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O=C(CCl)Nc1cccc(N2CCCS2(=O)=O)c1

IND-SYN-6c8299e8-8
0.020

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O=C(CCc1cccc(O)c1)c1nc(O)sc1CCl

MAR-TRE-aca67d11-76
0.020

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Cc1ccncc1NC(=O)Cc1ccccc1N

ANN-UNI-98d2bf15-1
0.020

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Cc1ccc2c(=O)c3cccc(CC(=O)O)c3oc2c1C

MAR-TRE-ebcc4ad6-44
0.020

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Cc1ccncc1NC(=O)Cc1ccccc1N

JOH-UNI-abfda500-6
0.020

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O=C(CCl)Nc1cccc(N2CCCS2(=O)=O)c1

SWA-SYN-d2e6fa14-10
0.020

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O=C(CCl)Nc1cccc(N2CCCS2(=O)=O)c1

SWA-SYN-6423ea73-9
0.020

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CCC1(c2ccc(O)cc2)C(=O)NC(=O)N(c2cncnc2)C1=O

MAR-TRE-85681e92-99
0.020

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C#Cc1cccc(NC(=O)CC(=O)Nc2cccnc2)c1

MAR-TRE-2fd8122f-57
0.020

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N#Cc1cc(O)cc(COC(=O)c2ccc(S(N)(=O)=O)cc2)c1

ANG-FNM-4baa7e20-1
0.020

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N#Cc1cccc(NC(=O)Cc2cccnc2)c1

DAR-DIA-23aa0b97-4
0.020

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N#Cc1cccc(NC(=O)Nc2cncc(N)c2)c1

DAR-DIA-23aa0b97-8
0.020

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Cc1ccncc1NC(=O)Cc1cccc(O)c1

ALP-POS-95b75b4d-2
0.020

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O=C(CCl)N1CC2CC1CN2Cc1cc(O)cc(Cl)c1

MAK-UNK-df1a028e-6
0.020

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O=C1NC(=O)C(c2ccccc2)(c2ccc(O)cc2)N1c1cncnc1

MAR-TRE-85681e92-36
0.020

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Cc1ccc2nn(-c3cc(C(=O)c4cc(-n5nc6ccc(C)cc6n5)c(O)cc4O)c(O)cc3O)nc2c1

HOL-KAN-2ecfe6d5-1
0.020

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N#Cc1c(NC(=O)CCC(=O)O)sc2c1CCCCC2

MAR-TRE-14ce9fd6-71
0.020

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O=S(=O)(Cc1cc(O)cc(Cl)c1)Nc1cccnc1

AGN-NEW-891393a6-3
0.019

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CC(CCO)(C1=C(O)COC(O)=C1)[C@H]1CC[C@@H](CO)O1

JON-UIO-cc955e79-5
0.019

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Cn1ccn(C(Cc2cccc(O)c2)C(=O)O)c1=[Au+]Cl

MAR-TRE-4f39ef4a-10
0.019

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

DAV-IMP-59dd6621-7
0.019

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O=C(CCl)N1CCN(C(=O)CC(CCc2ccccc2)N2CCN(C(=O)CCl)CC2)CC1

AHN-SAT-de2502ba-1
0.019

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C[C@H]1CC[C@@H](CCC(=O)Nc2ccc(N)nc2)O1

MAR-TRE-67513f76-14
0.019

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O=C(CCl)N1CC2CC1CN2Cc1cc(O)cc(F)c1

SAD-SAT-581007d4-9
0.019

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O=c1[nH]cnc2c1ncn2[C@@H]1CC[C@H](CO)O1

MAR-TRE-fffca54f-48
0.019

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O=c1[nH]cnc2c1ncn2C1CCC(CO)O1

MAR-TRE-ebcc4ad6-13
0.019

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O=C(Cc1cccc(O)c1)Oc1csc(CCl)n1

MAR-TRE-36bf7dba-74
0.019

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NCCNC(=O)N1CC(=O)Nc2ccccc2C1

RAF-POL-9fce0577-2
0.019

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O=C(NCc1c(O)ccc2ccccc12)c1cncnc1

MAR-TRE-9d18ae8c-74
0.019

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Cc1ccncc1NC(=O)Nc1cccc(C#N)c1

TRY-UNI-714a760b-24
0.019

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O=C(CSc1nccc(O)n1)Nc1ccccc1Cl

MAR-TRE-f5c2d31c-67
0.019

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NC[C@H]1CC[C@@H](C(=O)Nc2cc(Br)cnc2O)O1

MAR-TRE-9c797165-88
0.019

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CS(=O)(=O)c1ccc(NC(=O)[C@@H]2CC[C@H](CN)O2)cn1

MAR-TRE-9c797165-86
0.019

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COc1ncc(NC(=O)C2CCNCC2)cc1C(N)=O

MAR-TRE-67513f76-17
0.019

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O=C(CSc1ccccn1)C(O)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-43
0.019

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Cc1ccncc1-c1nc(-c2cccc(Cl)c2)no1

JAN-GHE-83b26c96-25
0.019

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Nc1ccc(NC(=O)C2(S(=O)(=O)c3ccc(Cl)cc3)CCCC2)cn1

MAR-TRE-f6f5f473-97
0.019

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O=C(Oc1cncc(Cl)c1)c1cccc2[nH]ncc12

NAU-LAT-356bd3c2-10
0.018

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N#Cc1cccc(NC(=O)Cc2cncc(N)c2)c1

DAR-DIA-23aa0b97-3
0.018

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CNS(=O)(=O)c1cc2c(cc1OCc1ccccc1)OCO2

ROD-UFR-d767f115-1
0.018

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COc1c(F)cc(Br)cc1S(=O)(=O)NC(=O)c1cncnc1

MAR-TRE-799db12b-77
0.018

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C#Cc1cccc(NC(=O)CNC(=O)c2cncnc2)c1

MAR-TRE-92684b97-89
0.018

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CN(C)CC(=O)Nc1ccc(OC2CCNCC2)nc1

MAR-TRE-67513f76-85
0.018

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O=C(CSc1ccccn1)C(CO)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-44
0.018

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O=C(Nc1ccc(N2CCCC2=O)cn1)C1CCNCC1

MAR-TRE-7f7bb9f0-54
0.018

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

MAR-TRE-7f7bb9f0-95
0.018

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O=C(NCC(Cc1cccc(O)c1)C(=O)O)c1cncnc1

MAR-TRE-92684b97-47
0.018

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COC(C(=O)CSc1ccccn1)C1CCS(=O)(=O)C1

NJA-MAN-b8640440-46
0.018

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O=C(Cc1cc(Cl)co1)Nc1cncc2ccccc12

NAU-LAT-2fed8305-9
0.018

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Cc1ccncc1NC(C)C(CNS(C)(O)O)c1ccccc1

MAR-UNA-df66f71a-1
0.018

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COC(=O)CCc1cccc(CNC(=O)c2cncnc2)c1

MAR-TRE-92684b97-82
0.018

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CSc1ccc(NC(=O)c2conc2CCl)c(C(=O)O)c1

MAR-TRE-a78003aa-53
0.018

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N#CC(Cc1cccc(O)c1)C(=O)c1nc(O)sc1CCl

MAR-TRE-aca67d11-84
0.018

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Cc1c(N)cncc1NC(=O)Nc1cccc(C#N)c1

TRY-UNI-714a760b-23
0.018

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c1ccc(CN2CCOC(COc3ccccn3)C2)cc1

MAK-UNK-a7992eb3-23
0.018

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NC(=O)[C@H]1CCCC1N1CCCc2ccc(S(N)(=O)=O)cc21

PET-SGC-481b48b7-1
0.018

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Discussion:

Contributor: Funt Vagg - Thu, 13 Jan 2022 08:32:02 +0000