Molecule Details

YEA-NON-83b188bc-1 View Submission
O1OOOOOOO1
Molecular Properties
SMILES:
O1OOOOOOO1
MW: 127.96
Fraction sp3: 0.0
HBA: 8
HBD: 0
Rotatable Bonds: 0
TPSA: 73.84
cLogP: -0.55
Covalent Warhead: ✗
Covalent Fragment: ✗

Peroxides

43

peroxide

C1CC2CCCC2C1

SWA-SWA-8fdb1140-3
0.071

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O=C1NCO1

ASH-UNK-e28bb067-4
0.067

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C1CCC2(CC1)CCCCC2

SUL-UNI-1ed2f1ed-1
0.062

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Cc1ccncc1NC(=O)[C@@H]1CNC(=O)O1

MAT-POS-590ac91e-12
0.061

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N#CC1ONO1

MAK-UNK-9b4e5ff2-10
0.059

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N#CC1OCO1

MAK-UNK-9b4e5ff2-11
0.059

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N#CC1CNO1

MAK-UNK-9b4e5ff2-9
0.056

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

ZAG-JUL-38438afa-1
0.056

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O=C(CCl)N1CCC(C(=O)N2CCCC2)CC1

MAK-UNK-750cfbcc-3
0.054

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O=C(CCl)N1CCC(C(=O)N2CCCC2)CC1

MAR-TRE-6a44bbf2-79
0.054

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NC(=O)C1CCN(C(=O)CCl)OC1

MAK-UNK-704ed37c-15
0.054

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CC(N)c1cn(-c2ccccc2)nn1

MAT-POS-162a9720-1
0.054

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CC(=O)Oc1ccc2c(c1)OCO2

JOH-IMS-0f19a540-3
0.053

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Nc1ccc(/N=N/c2ccccc2)c(N)n1

MAR-UCB-195bc32d-58
0.053

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C1CCCC2CCCCCCC(CC1)C1CCC2CC1

DYE-UNK-7d027605-2
0.053

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CC(=O)Oc1ccc2c(c1)OCO2

JOH-IMS-7e73aedd-9
0.053

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O=C(CCl)N1CCC(C(=O)N2CCCCCC2)CC1

MAK-UNK-750cfbcc-5
0.051

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O=S1(=O)CCN(Cc2ccco2)CC1

MAT-POS-162a9720-12
0.051

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O=C(CCl)N1CCC(C(=O)N2CCCCC2)CC1

AAR-POS-0daf6b7e-9
0.051

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O=C(CCl)N1CCC(C(=O)N2CCCCC2)CC1

VIR-GIT-7b3d3065-2
0.051

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CCc1cnc(C2(C3CC(F)=CN(CCNC)C3)CC2)s1

DAR-DIA-a80d16a0-8
0.050

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OCCOCCc1nc(O)oc1CCl

MAR-TRE-8a25d817-99
0.050

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CCc1nccc(CN2CCC(C(=O)N3CCOCC3)CC2)n1

MAR-TRE-dab8f6ea-45
0.050

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O=c1cc(C(F)(F)F)oc2cc(F)ccc12

LYN-UNI-7bb260d6-13
0.049

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CC1=N/C(=C\c2sccc2C)C(=O)O1

MAT-POS-ea426761-8
0.049

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Cc1ccncc1NC(=O)Cc1nc2ncccc2o1

GAB-REV-70cc3ca5-11
0.048

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Cc1ccncc1NC(=O)CC#N

ASH-SAT-43770c7d-9
0.048

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Cc1ccncc1C1c2noc(C)c2C(c2cccc(Cl)c2)[S+]1[O-]

MIC-UNK-4e776895-2
0.047

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O=C(CCl)N1CCC(C(=O)N2CCNO2)CC1

MAK-UNK-704ed37c-5
0.047

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O=C(CCl)N1CCC(C(=O)N2CCOC2)CC1

MAK-UNK-704ed37c-3
0.047

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OCCOCCOCCc1nc(O)oc1CCl

MAR-TRE-8a25d817-1
0.047

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Oc1nc(CCOCCOCCCl)c(CCl)o1

MAR-TRE-8a25d817-29
0.047

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Cc1[nH]ncc1C1c2noc(C)c2C(c2cccc(Cl)c2)[S+]1[O-]

MIC-UNK-4e776895-4
0.046

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CN1CCOc2ccc(S(N)(=O)=O)cc21

IND-SYN-8f867502-2
0.045

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COc1ccc([N+](=O)[O-])cc1COC(=O)c1cnc2ccccc2n1

RED-RED-10c9212c-30
0.045

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O=C(CCl)N1CCC(C(=O)N2CCCO2)CC1

MAK-UNK-704ed37c-2
0.045

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O=C(CCl)N1CCC(C(=O)N2CNOC2)CC1

MAK-UNK-704ed37c-7
0.045

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C=CC(=O)N1CCC1

SAD-SAT-6b5a89f0-9
0.045

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CN1CCN(c2ccc(CN3CCC(O)CC3)c[n+]2C2OCC(O)C2O)CC1

MAK-UNK-acefcb18-28
0.045

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Cc1cc(O)ncc1C1c2noc(C)c2C(c2cccc(Cl)c2)[S+]1[O-]

MIC-UNK-4e776895-5
0.045

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Oc1nc(CCOCCOCCI)c(CCl)o1

MAR-TRE-8a25d817-40
0.044

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O=C(CCl)N1CCC(C(=O)N2CNCO2)CC1

MAK-UNK-704ed37c-6
0.044

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C=CC(=O)N1CCN(Cc2cccs2)CC1

MAK-UNK-10dfa458-2
0.044

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Cc1ccncc1NC(=O)N(CCCNS(N)(=O)=O)C1CCCCC1

CHA-KIN-f512e507-1
0.044

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Oc1cc(CNc2cnc(CCl)[nH]2)on1

MAR-TRE-87acfbcc-33
0.043

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O=C(CCl)N1CCC(C(=O)N2CSCO2)CC1

MAK-UNK-704ed37c-9
0.043

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C=CC(=O)N1CCN(Cc2cncs2)CC1

AHN-SAT-02ef6d10-6
0.043

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O=C(CCl)N1CCC(C(=O)N2CONO2)CC1

MAK-UNK-704ed37c-8
0.043

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O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1O)C1CCN(C(=O)CCl)CC1

MAK-UNK-69bf97dd-5
0.043

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C=CC(=O)N1CCN(CN2CCCOCC2)CC1

JOH-UNI-27ac80fd-3
0.043

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CC1COCCN1c1ccc(C#N)nc1

JOH-UNI-522b0723-1
0.043

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O=C(CCl)N1COC1

MAK-UNK-95198336-7
0.043

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CN1CCN(C(=O)Nc2cccnc2)CC1

ALE-HEI-f28a35b5-16
0.043

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COC1(C(=O)Nc2c(C)ccnc2N)CCOc2ccc(Cl)cc21

ALP-POS-5de921e7-3
0.043

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COC(CNC(=O)c1conc1CCl)OC

MAR-TRE-a78003aa-99
0.043

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C=CC(=O)N1CCN(c2ccccc2[N+](=O)[O-])CC1

DAV-IMP-59dd6621-23
0.043

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N#Cc1ccc(N2CCCOCC2)cn1

AAR-POS-d2a4d1df-19
0.043

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C=CC(=O)N1CCN(Cc2ccc(CC)s2)CC1

SAD-SAT-b55127ae-10
0.043

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CC1OCCN(c2ccc(C#N)nc2)C1C

JOH-UNI-522b0723-2
0.043

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

BET-COM-8a5969bb-1
0.042

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O=C(CCl)N1CC2CC1CN2C(=O)c1ccco1

MAK-UNK-3f402c2b-7
0.042

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

MAK-UNK-0cb6a3ad-3
0.042

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CCCc1n[nH]c(C2CN(C(=O)C3CCN(C(=O)CCl)CC3)CCO2)n1

LON-WEI-120e5cf5-8
0.042

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CC(CNCC1CCCO1)N1CCN(C)CC1

MAK-UNK-b1917cc8-4
0.042

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Cc1ccncc1NC(=O)C1CC(C2CC2)C1

MAT-POS-590ac91e-18
0.042

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O=C(CCl)N1CCC(C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)CC1

SAD-SAT-f2e2579e-7
0.042

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CC(C)(C)N1C=CN(C(C)(C)C)C1[Au]Cl

JOH-UNI-44664832-1
0.042

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O=C(C1CCN(c2ccncc2)CC1)N1CCOCC1

GIA-UNK-30c7cb75-2
0.042

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O=C(CCl)N1CCO1

MAK-UNK-95198336-5
0.042

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

RAF-POL-950dada1-12
0.041

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O=C(c1ccccc1)N1CCN(C(=O)C2CCOCC2)CC1

GIA-UNK-eaadd1d4-1
0.041

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Cc1onc2c1C(c1cccc(Cl)c1)[S+]([O-])C2c1cncc2ccccc12

MIC-UNK-4e776895-3
0.041

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O=C(CCl)N1CNO1

MAK-UNK-95198336-8
0.040

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C=CC(=O)N1CCN(C2(c3ccc(Br)s3)CCO2)CC1

JOH-UNI-27ac80fd-34
0.040

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O=C(CCl)N1CCC(C(=O)N2CCCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)CC1

SAD-SAT-f2e2579e-2
0.040

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O=C(SCF)C1CCN(C(=O)c2ccco2)CC1

GIA-UNK-995df016-11
0.040

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O=C(CCl)N1CCC(C(=O)N2CCN(c3ccc(S(=O)(=O)N4CCOCC4)cc3[N+](=O)[O-])CC2)CC1

SAD-SAT-9a6c5cf3-1
0.039

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COc1ccccc1CNC(=O)Cn1ccc2ccc(N3CCOCC3)nc21

MAR-TRE-3159af1a-52
0.039

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Cc1ccncc1NC(=O)CN1CCOCC1

BEN-DND-93268d01-10
0.039

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Cc1ccncc1NC(=O)C12CC(CO1)C2

MAT-POS-590ac91e-4
0.039

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O=C(NCc1ccc(C#CBr)cc1)N1CCOCC1

PAT-GYR-359dbb24-2
0.039

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O=C1C=C(c2ccco2)Cc2ccc(F)cc21

LYN-UNI-7bb260d6-9
0.039

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COCCOCCNC(=O)c1conc1CCl

MAR-TRE-a78003aa-58
0.039

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COc1cc(O)c2c(=O)cc(-c3ccc(O)cc3)oc2c1

MAR-TRE-ebcc4ad6-36
0.039

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COc1ccc(Cl)cc1CNCCOCCO

MAR-TRE-fd17a9b8-94
0.039

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O=C(CCl)N1CCN(C2(c3ccc(Br)s3)CCO2)CC1

JOH-UNI-27ac80fd-33
0.039

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O=C(CCl)N1CCC(C(=O)N2CCN(Cc3ccc(-c4ccccc4[N+](=O)[O-])s3)CC2)CC1

SAD-SAT-9a6c5cf3-3
0.039

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

MAT-POS-590ac91e-3
0.038

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O=C(Nc1ncccc1O)c1conc1CCl

MAR-TRE-a78003aa-55
0.038

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CO[C@@]1(C(=O)Nc2[nH]nc3c2[C@H](C)CC3)CCOc2ccc(Cl)cc21

MAR-UCB-fd2e172f-39
0.038

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C[C@H](CS[C@H]1CCO[C@@H]1C)C(=O)N1CCN(C)CC1

JOH-IMS-cc7b4c67-5
0.038

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O=C(C1CCN(S(=O)(=O)c2ccccc2)CC1)N1CCOCC1

GIA-UNK-eaadd1d4-3
0.038

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CO[C@@]1(C(=O)Nc2cncc3nnc(C)n23)CCOc2ccc(Cl)cc21

EDJ-MED-d2def222-1
0.038

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CO[C@@]1(C(=O)Nc2cncc3nncn23)CCOc2ccc(Cl)cc21

EDJ-MED-d2def222-2
0.038

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C=CC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1

SAD-SAT-2ceae68f-8
0.038

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O=C(NCCc1ccc(-n2cccn2)cc1)NC[C@H]1CN2CCC[C@@H]2CO1

AAR-UNI-c25c2f1e-81
0.038

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NS(=O)(=O)c1ccccc1C(=O)NC[C@@H]1CCCO1

WIL-NOV-066c4001-1
0.038

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C=CC(=O)NCC1CN2CCCCC2CO1

DAV-IMP-59dd6621-20
0.038

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O=C(NC1(c2ccccc2)CCOC1)c1cncnc1

MAR-TRE-4f781e27-33
0.038

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COC(=O)c1ccc2oc(=O)n(CC#N)c2c1

MAR-TRE-a3327163-14
0.038

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Discussion:

Contributor: yeah, none - Thu, 21 Oct 2021 09:16:12 +0000