Molecule Details

FUN-UNK-4860b43a-15 View Submission
[Y]
Molecular Properties
SMILES:
[Y]
MW: 88.91
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=C1NCN1

MAK-UNK-4b073b5c-4
0.100

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c1ccncc1

KTA-UNK-dac325de-3
0.100

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O=C1NCO1

ASH-UNK-e28bb067-4
0.083

View
Sc1ncc[nH]1

JOH-UNI-163e1b3e-2
0.059

View
N#Cc1ncccn1

AAR-POS-f650c5f2-3
0.056

View
Oc1ccccn1

AAR-POS-0daf6b7e-37
0.056

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Brc1cccnc1

MAK-UNK-2c1752f0-3
0.053

View
N=C(S)c1ncccn1

AAR-POS-5507155c-3
0.050

View
N#Cc1ncc[nH]1

AAR-POS-f650c5f2-2
0.048

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N=C(S)c1ncc[nH]1

AAR-POS-5507155c-4
0.043

View
N#CC1CNC(=O)C1

SAD-SAT-edc8a235-2
0.043

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N#Cc1cccnc1

MAK-UNK-ca11b4f7-4
0.043

View
N#Cc1nccc(Cl)n1

AAR-RCN-37d0aa00-1
0.040

View
Cc1ccnc(C#N)n1

MAK-UNK-ed378e62-1
0.038

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N#Cc1nccc(O)n1

MAK-UNK-ed378e62-3
0.038

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CC(C)Nc1cccnc1

MAK-UNK-2c1752f0-4
0.037

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O=C1CN(C(=O)CCl)CN1

SAD-SAT-edc8a235-10
0.034

View
CNc1ccnc(C#N)n1

MAK-UNK-ed378e62-9
0.033

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NS(=O)(=O)c1ccc(-c2ccncc2)cc1

WAR-XCH-b72a1bbc-2
0.033

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COc1cc(NC(=O)C(=O)Nc2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC

ANT-LOU-17aa1493-2
0.033

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Nc1cncc2ccncc12

EDJ-MED-305b0cb7-1
0.032

View
COc1ccnc(C#N)n1

MAK-UNK-ed378e62-5
0.032

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CC(=O)Nc1cnccc1C

MAK-UNK-6435e6c2-8
0.032

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CSc1ccnc(C#N)n1

MAK-UNK-ed378e62-7
0.032

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CC(=O)C(C)c1cccnc1

MAK-UNK-2c1752f0-2
0.032

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CC(=O)Nc1cnccc1C

AAR-POS-d2a4d1df-3
0.032

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Cc1ccncc1NS(C)(=O)=O

IND-SYN-2c708b29-2
0.031

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O=C(CC(=O)Nc1cccnc1)Nc1cccnc1

MAR-TRE-67513f76-81
0.031

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N#CC1CCN(C(=O)CCl)C1

SAD-SAT-edc8a235-7
0.030

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Cc1ccncc1-n1ccnc1C

IND-SYN-2c708b29-1
0.030

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C=CC(=O)Nc1cccnc1

MAK-UNK-ca11b4f7-2
0.030

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OCC1(c2ccccn2)CCCC1

AAR-POS-0daf6b7e-22
0.030

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CCC(C)SSc1ncc[nH]1

JOH-UNI-163e1b3e-1
0.030

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CC(=O)C(=O)Nc1cccnc1

MAK-UNK-ca11b4f7-3
0.030

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

MAK-UNK-1bb0b7ee-6
0.029

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O=C(CCl)Nc1cccnc1

MAK-UNK-ca11b4f7-1
0.029

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CCC(=O)Nc1cccnc1

JOH-IMS-62aeb97d-5
0.029

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NS(=O)(=O)c1ccc(-c2ncco2)cc1

IND-SYN-a2b2ab0e-1
0.029

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ON(Cc1ccncc1)c1cncnc1

MAR-TRE-85681e92-79
0.029

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O=C(CC(=O)Nc1ccncc1)Nc1ccccc1

GIA-UNK-3f36037a-7
0.029

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CN(c1nccnc1C#N)S(C)(=O)=O

DRV-UNK-7620afc8-1
0.029

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NS(=O)(=O)c1ccc(-c2ncco2)cc1

IND-SYN-5e5c1c3e-2
0.029

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CC(=O)Nc1ccc(Oc2ncccn2)cc1

AAR-POS-0daf6b7e-33
0.028

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O=C(CCl)Nc1cccnc1Cl

AAR-POS-0daf6b7e-20
0.028

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C=CC(=O)Nc1cnccc1C

MAK-UNK-6ca90168-27
0.028

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Cn1ccnc1-c1ccc(S(N)(=O)=O)cc1

IND-SYN-a2b2ab0e-2
0.028

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NC(=O)C1CCCN(C(=O)CCl)C1

SAD-SAT-65574d3f-6
0.028

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Oc1c(Cl)cc(Cl)c2cccnc12

CAL-UNK-89ac5983-1
0.028

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CN1CCCC1c1cccnc1

KTA-UNK-dac325de-1
0.028

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Cn1ccnc1-c1ccc(S(N)(=O)=O)cc1

IND-SYN-830dcead-1
0.028

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Cn1ccnc1-c1ccc(S(N)(=O)=O)cc1

IND-SYN-5e5c1c3e-1
0.028

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N#Cc1nccn1-c1ccsc1

MAK-UNK-7732b35b-17
0.027

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COc1ccc2c(c1F)NC(=O)C2=O

LOR-NOR-f9b26152-1
0.027

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COc1cc(Cn2ccn(Cc3cc(OC)cc(OC)c3)c2=[Au+]Cl)cc(OC)c1

MAR-TRE-d3c2bf0e-31
0.027

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N#Cc1nccc(-c2ccncn2)n1

MAK-UNK-ed378e62-11
0.027

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Cc1ccncc1NC(=O)CCl

MAK-UNK-6ca90168-26
0.027

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N#CC1CCCN(C(=O)CCl)C1

MAK-UNK-6c8f5f75-2
0.027

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O=C(Nc1ccccc1)Nc1cccnc1

AAR-POS-d2a4d1df-11
0.027

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CS(=O)(=O)NCCc1cccnc1

ANT-DIA-b7f58f21-1
0.027

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N#Cc1nccn1-c1cccs1

MAK-UNK-7732b35b-15
0.027

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Cl[Au+]=c1n(Cc2ccccn2)ccn1Cc1ccccn1

MAR-TRE-d3c2bf0e-57
0.027

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N#Cc1nccc(-c2cccs2)n1

MAK-UNK-ed378e62-17
0.026

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N#Cc1ccc(CSc2ncccn2)cc1

MAR-TRE-14ce9fd6-29
0.026

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O=C(CCl)N1CCN(c2ncccn2)CC1

VIK-SYN-bf9c9ac8-7
0.026

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O=C(CCl)N1CCN(c2ncccn2)CC1

MAR-TRE-6a44bbf2-87
0.026

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N#Cc1nccc(-c2ccsc2)n1

MAK-UNK-ed378e62-18
0.026

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

MAR-TRE-1c920f6f-48
0.026

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O=C(CCl)N1CCN(c2ncccn2)CC1

VIK-SYN-9a3d118a-4
0.026

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CS(=O)(=O)Nc1cnccc1C1CC1

IND-SYN-2c708b29-3
0.026

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O=c1n(-c2ccccc2)ccn1-c1cccnc1

DAR-DIA-fc970077-3
0.026

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ON(Cc1cccnc1)c1cncnc1

MAR-TRE-85681e92-95
0.026

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Cl[Au+]=c1n(Cc2cccnc2)ccn1Cc1cccnc1

MAR-TRE-d3c2bf0e-55
0.026

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N#Cc1cc(C2CCCCC2)ccn1

ABI-SAT-aa268ad7-7
0.026

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Oc1nc(C2(O)CCNCC2)c(CCl)s1

MAR-TRE-aca67d11-98
0.026

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N#Cc1nccc(NC(=O)CCl)n1

MAK-UNK-72659d64-1
0.026

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O=C1c2ccncc2C(=O)N1c1cncnc1

MAR-TRE-85681e92-27
0.026

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Cc1ccncc1-c1ccc(S(N)(=O)=O)cc1

WAR-XCH-b72a1bbc-4
0.026

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Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1

AAR-POS-0daf6b7e-42
0.026

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Cl[Au+]=c1n(CCCn2ccnc2)ccn1CCCn1ccnc1

MAR-TRE-d3c2bf0e-34
0.026

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N#Cc1nccc(Nc2ccncn2)n1

MAK-UNK-ed378e62-14
0.025

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C=CC(=O)NC(C(N)=O)c1cccnc1

NIM-UNI-bb9030bf-16
0.025

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Cc1ccncc1NC(=O)CC#N

ASH-SAT-43770c7d-9
0.025

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CO[C@@H](C)C(=O)Nc1cnccc1C

MAT-POS-590ac91e-2
0.025

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CCOC(=O)C(=O)Nc1cc(OC)c(OC)c(OC)c1

ANT-LOU-17aa1493-3
0.025

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Cc1cc(Cc2cnccc2C)n[nH]1

STE-UNK-dfade101-2
0.025

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O=C1N(c2ccccc2)CCN1c1cccnc1

DAR-DIA-fc970077-1
0.025

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C=CC(=O)Nc1cnccc1C#N

MAK-UNK-6ca90168-28
0.025

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O=C(NCCBr)Nc1cccnc1

ALE-HEI-f28a35b5-15
0.025

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CO[C@H](C)C(=O)Nc1cnccc1C

MAT-POS-590ac91e-1
0.025

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CO[C@H](C)C(=O)Nc1cnccc1C

ERI-UCB-5b47150d-1
0.025

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O[C@@H](CNc1ccccn1)c1ccccc1

SRE-UNK-d6ec0668-1
0.025

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O[C@H](CNc1ccccn1)c1ccccc1

SRE-UNK-f31cebfc-1
0.025

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c1ccc(CCSSc2ncc[nH]2)cc1

ANT-OPE-7b1b1664-1
0.025

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O=C(CCCBr)Nc1cccnc1

ALE-HEI-f28a35b5-14
0.025

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O=C(Nc1cccnc1)N(c1ccccc1)c1ccccc1

WIL-UNI-5578df48-2
0.025

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Cc1ccncc1N1C(=O)CCNC1=O

KIM-UNI-60f168f5-2
0.025

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Cl[Au+]=c1n(CCc2ccccn2)ccn1CCc1ccccn1

MAR-TRE-d3c2bf0e-62
0.025

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

PAU-UNI-8cdd41c7-1
0.025

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O=C(CCl)N1CCN(Cc2ccncc2)CC1

DRR-IMP-38dce17f-6
0.025

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Clc1ccc(-c2ccnc3ncnn23)cc1

MAT-POS-b5746674-120
0.024

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Discussion:

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