Molecule Details

FUN-UNK-4860b43a-13 View Submission
[V]
Molecular Properties
SMILES:
[V]
MW: 49.95
Fraction sp3: 0.0
HBA: 0
HBD: 0
Rotatable Bonds: 0
TPSA: 0.0
cLogP: 0.0
Covalent Warhead: ✗
Covalent Fragment: ✗

contains_metal

Any atoms except organogens, halogens, P, S, K, Na, Mg, Ca

unacceptable atoms

Undesirable_Elements_Salts

O=S1(=O)CC(O)C1

AAR-POS-0daf6b7e-24
0.077

View
NC1CC1C(F)(F)F

ABI-SAT-2adc218e-2
0.071

View
NC1=CS(=O)(=O)C1

ABI-SAT-4a04da85-1
0.067

View
C1CCCC2CCCCCCC(CC1)C1CCC2CC1

DYE-UNK-7d027605-2
0.062

View
N#CC1CC(C(F)(F)F)C1O

ABI-SAT-2adc218e-10
0.040

View
O=C(CCl)N1CCS(=O)(=O)CC1

SAD-SAT-bc31ec01-2
0.038

View
N#CCC1CCS(=O)(=O)C1

MAR-TRE-14ce9fd6-99
0.037

View
O=C(CCl)N1C=CCS1(=O)=O

MAK-UNK-6c8f5f75-6
0.034

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O=S1(=O)C=CC(c2ccccc2)C1

MAK-UNK-752736de-8
0.032

View
O=S1(=O)CC(c2ccccc2)C=N1

MAK-UNK-942dcb71-13
0.031

View
C=C(C)C(CC=C(C)C)COC(C)=O

BET-COM-8a5969bb-2
0.031

View
O=S1(=O)C=NC(c2ccccc2)C1

MAK-UNK-942dcb71-14
0.031

View
CCNC(=O)N1CCN(C(=O)CCl)CC1

VIK-SYN-bf9c9ac8-2
0.030

View
N[C@@H](Cc1cc(O)c(O)cc1O)C(=O)O

MAR-TRE-e86a56b5-51
0.030

View
O=S1(=O)CC(Oc2ccccn2)C1

MAK-UNK-1bb0b7ee-6
0.029

View
Nc1cncc2cccc(Cl)c12

EDJ-MED-305b0cb7-4
0.029

View
N#CC1CCCC(C(F)(F)F)C(O)CC1

ABI-SAT-128a7dc3-9
0.029

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N#Cc1ccc2c(n1)S(=O)(=O)N2

ABI-SAT-aa268ad7-5
0.029

View
O=C(CCl)NNS(=O)(=O)c1ccccc1

SAD-SAT-65574d3f-3
0.029

View
O=S1(=O)C=CC(Nc2ccccc2)C1

MAK-UNK-752736de-10
0.029

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

MAK-UNK-6c8f5f75-5
0.029

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O=S1(=O)C=NC(Nc2ccccc2)C1

MAK-UNK-942dcb71-16
0.028

View
O=S1(=O)CC(Nc2ccccc2)C=N1

MAK-UNK-942dcb71-15
0.028

View
CS(=O)(=O)NCCc1cccnc1

ANT-DIA-b7f58f21-1
0.027

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CN1CCN(C(=O)CN2CCNCC2)CC1

MAK-UNK-b1917cc8-3
0.027

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

MAT-POS-162a9720-12
0.027

View
O=C(Nc1ccc(Cl)cc1)Nc1cc[nH]c1

CAS-DEP-751a2458-4
0.027

View
CN1CCN(C(O)Cc2cncnc2)CC1

AND-WAB-bfd3647f-2
0.026

View
CN1CCN(C(=O)CCN2CCNCC2)CC1

MAK-UNK-b1917cc8-2
0.026

View
N#CCN1C(=O)c2ccccc2S1(=O)=O

MAR-TRE-1c920f6f-48
0.026

View
CN1CCN(C(=O)Nc2ccccc2)CC1

AAR-POS-0daf6b7e-44
0.026

View
CN1CCN(C(O)CC2CNCNC2)CC1

AND-WAB-9085730e-1
0.026

View
O=S1(=O)C=CC(NCc2ccccc2)C1

MAK-UNK-752736de-12
0.026

View
O=S1(=O)C=NC(NCc2ccccc2)C1

MAK-UNK-942dcb71-18
0.026

View
O=CCc1c[nH]c2ccc(O)cc12

JOH-MEM-5e386bbd-7
0.026

View
O=C(CCl)N1CCN(C2CCS(=O)(=O)C2)CC1

SAD-SAT-5b1897b2-6
0.026

View
Oc1cc(O)c(CCn2ccn(CCc3cc(O)c(O)cc3O)c2=[Au+]Cl)cc1O

MAR-TRE-d3c2bf0e-1
0.025

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O=S1(=O)CC(NCc2ccccc2)C=N1

MAK-UNK-942dcb71-17
0.025

View
C/C(O)=C(\C#N)C(=O)Nc1ccc(S(F)(F)(F)(F)F)cc1

JOH-UNI-c7afdb96-17
0.024

View
Cc1cccc(NC2C=NS(=O)(=O)C2)c1

MAK-UNK-942dcb71-11
0.024

View
NC(=O)C1=NCC(C2=CS(=O)(=O)CN2)=N1

ABI-SAT-27442b71-4
0.024

View
CN1CCC(C(=O)NC2CCCCC2NC(=O)C2CCCCC2)CC1

GIA-UNK-d2defdc3-3
0.024

View
O=S1(=O)C=CC(Nc2cccc(Cl)c2)C1

MAK-UNK-752736de-3
0.024

View
Cc1cccc(NC2C=CS(=O)(=O)C2)c1

MAK-UNK-752736de-6
0.024

View
O=S1(=O)CC(Nc2cccc(Cl)c2)C=N1

MAK-UNK-942dcb71-5
0.024

View
CCCN(CC)C(=O)C1CCN(C(=O)CCl)CC1

YOI-UNK-15f562e8-5
0.024

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O=C1c2ccccc2S(=O)(=O)N1c1cncnc1

MAR-TRE-85681e92-63
0.024

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N=C(N)CCN(C(=O)CCl)C1CCS(=O)(=O)C1

DAN-PUR-6788a628-1
0.024

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NC(=O)CCN(C(=O)CCl)C1CCS(=O)(=O)C1

DAN-PUR-6788a628-2
0.024

View
O=C(CCl)N1CCN(S(=O)(=O)C2CCCC2F)CC1

KAT-UNK-c8a6cb16-1
0.024

View
Cc1cccc(NC2CS(=O)(=O)C=N2)c1

MAK-UNK-942dcb71-12
0.024

View
Cn1ccn(CC(O)C(O)C(O)C(O)CO)c1=[Au+]Cl

MAR-TRE-4f39ef4a-87
0.023

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COc1cccc(Cn2ccn(Cc3cccc(OC)c3OC)c2=[Au+]Cl)c1OC

MAR-TRE-d3c2bf0e-68
0.023

View
Cc1ccc(OCC(=O)N2CCN(C)CC2)cc1

AAR-POS-d2a4d1df-6
0.023

View
CN(C)CCc1c[nH]c2ccc(O)cc12

JOH-MSK-a63bdd1d-9
0.023

View
O=S1(=O)C=NC(Nc2cccc(Cl)c2)C1

MAK-UNK-942dcb71-6
0.023

View
COc1cccc(C(=O)N2CCN(C(C)=O)CC2)c1OC

JON-UNI-bb9dc649-16
0.023

View
CN(C)CCc1c[nH]c2ccc(O)cc12

MAR-UCB-195bc32d-19
0.023

View
O=C(Nc1cc[nH]c1)Nc1cccc(F)c1

CAS-DEP-751a2458-3
0.023

View
OC[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)C1O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H]1O

PIF-HER-318f5060-1
0.023

View
CC1CN(C)CCN1c1ccc(C#N)nc1

JOH-UNI-522b0723-4
0.023

View
CN1CCN(C(=O)Nc2cccnc2)CC1

ALE-HEI-f28a35b5-16
0.023

View
NS(=O)(=O)c1cc2c(cc1Cl)N=CNS2(=O)=O

MAR-TRE-fffca54f-91
0.023

View
O=C(NC1(C(=O)O)CCS(=O)(=O)C1)c1cncnc1

MAR-TRE-c317dd82-68
0.023

View
CN1CCS(=O)(=O)c2ccc(S(N)(=O)=O)cc21

IND-SYN-8f867502-1
0.023

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

ALE-SYG-bac15da4-1
0.023

View
O=C(CCl)N(c1ccccc1)C1C=CS(=O)(=O)C1

AAR-POS-0daf6b7e-1
0.023

View
Cc1oncc1C(=O)Nc1ccc(S(F)(F)(F)(F)F)cc1

JOH-UNI-9b01dc72-1
0.022

View
O=C(CCl)N1CS(=O)(=O)CC2CSC=C21

SAD-SAT-1b030f84-7
0.022

View
Cc1ccncc1NC(=O)N1CCN(C)CC1

SCO-VAN-260d9628-1
0.022

View
Cc1ccncc1NC(=O)N1CCN(C)CC1

ALE-HEI-f28a35b5-17
0.022

View
N#CN1CCN(CN2CCOCCS2(=O)=O)CC1

JOH-UNI-27ac80fd-21
0.022

View
CN1CCN(c2ccc(CN3CCC(O)CC3)cc2)CC1

MAK-UNK-acefcb18-27
0.022

View
Cc1ccc(N(C(=O)CCl)C2C=CS(=O)(=O)C2)cc1

AAR-POS-0daf6b7e-7
0.022

View
CS1(=O)=CCC=C1CN(C(N)=O)c1ccccc1

JAL-FNM-0d3e14c0-1
0.022

View
CC[C@H](C(=O)Nc1cccnc1)[C@H](O)N(C)C

JOH-IMS-62aeb97d-2
0.022

View
Cn1ccn(CCc2cc(O)c(O)cc2O)c1=[Au+]Cl

MAR-TRE-4f39ef4a-12
0.022

View
NC(Cc1c[nH]c2ccc(O)cc12)C(=O)O

MAR-UCB-195bc32d-4
0.022

View
CC(CNCC1CCCO1)N1CCN(C)CC1

MAK-UNK-b1917cc8-4
0.022

View
COCCOc1cnc(NS(=O)(=O)c2ccccc2)nc1

MAR-TRE-3724962b-32
0.022

View
O=C(NCc1ccccc1)N1CCN(S(=O)(=O)F)CC1

SAD-SAT-2fd372d1-2
0.022

View
O=C(C1CCN(c2ccncc2)CC1)N1CCS(=O)(=O)CC1

GIA-UNK-30c7cb75-3
0.022

View
C=C(O)C(=O)C1=CC2=C(C1)C(=O)N=[S@]2(=O)C(C)=O

WIL-LEE-364b6ea8-19
0.022

View
COC(=O)C1(NC(=O)c2cncnc2)CCS(=O)(=O)CC1

MAR-TRE-e82e6c98-41
0.022

View
C[C@H](OCC1CCCCC1)C(=O)N1CCN(C)CC1

JOH-IMS-cc7b4c67-7
0.022

View
CC(CNCCCO)CC(=O)N1CCN(C)CC1

MAK-UNK-b1917cc8-1
0.022

View
O=C(CCl)N(c1ccc(F)cc1)C1C=CS(=O)(=O)C1

AAR-POS-0daf6b7e-8
0.022

View
O=S1(=O)CC(OCC2(c3ccccn3)CCCC2)C1

MAK-UNK-1bb0b7ee-2
0.021

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O=S1(=O)CCC(N2CCN(S(=O)(=O)c3ccccc3)CC2)CC1

GIA-UNK-eaadd1d4-2
0.021

View
O=C(CCl)N(c1ccc(CO)cc1)C1C=CS(=O)(=O)C1

THO-SYG-98fc3427-2
0.021

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NS(=O)(=O)c1cc2c(cc1Cl)NC(C(Cl)Cl)NS2(=O)=O

MAR-UCB-195bc32d-6
0.021

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C#Cc1ccc(CNC(=O)N2CCOCC2)cc1

PAT-GYR-359dbb24-1
0.021

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CN1CCN(CC(=O)C(C#N)c2ccccc2)CC1

MAR-TRE-0fda4e82-27
0.021

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O=S1(=O)c2ccccc2CN1CCN1CCCCC1

JAR-KUA-672ec752-5
0.021

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Oc1cc(O)c(CCNc2cnc(CCl)[nH]2)cc1O

MAR-TRE-87acfbcc-54
0.021

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N#Cc1ccc(CNC(=O)N2CCOCC2)cc1

AAR-POS-d2a4d1df-21
0.021

View
Cc1nc(C#N)c(NCc2ccco2)o1

MAR-TRE-6c5ef77a-53
0.021

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O=C(CCl)N(C[C@@H]1CCCO1)[C@H]1CCS(=O)(=O)C1

MAR-TRE-6a44bbf2-37
0.021

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N#Cc1ccccc1OCCN1CCN(CCO)CC1

MAR-TRE-a3327163-64
0.021

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O=c1cc(C2CCCCC2)oc2ccc(O)cc12

LYN-UNI-7bb260d6-4
0.021

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Discussion:

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