Molecule Details

FUN-UNK-4860b43a-2 View Submission
B
Molecular Properties
SMILES:
B
MW: 14.03
Fraction sp3: 0.0
HBA: 0
HBD: 0
Rotatable Bonds: 0
TPSA: 0.0
cLogP: -1.18
Covalent Warhead: ✗
Covalent Fragment: ✗

bad_boron

heavy metal

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

Si,B,Se atoms

unacceptable atoms

N#Cc1nccc(Cl)n1

AAR-RCN-37d0aa00-1
0.040

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CC(Cl)C(=O)N1CCOCC1

MAK-UNK-f983951f-6
0.036

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O=C(Nc1ccccc1)c1ccccc1

CHR-SOS-7098f804-9
0.034

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O=P(O)(O)C(F)(F)c1ccc2ccc(C(F)(F)P(=O)(O)O)cc2c1

MAR-UCB-195bc32d-40
0.032

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CC(C)(O)c1ccc(/C=C/c2cc(O)cc(O)c2)cc1

VIT-UNK-026187e6-1
0.029

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COc1ccc(C(=O)NCC#N)cc1

MAR-TRE-0fda4e82-74
0.029

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

MAK-UNK-704ed37c-15
0.029

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COc1ccc(C(=O)NCC(N)=O)cc1

MAT-POS-162a9720-11
0.028

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

AAR-POS-d2a4d1df-42
0.028

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

MAT-POS-59e2c5d7-1
0.028

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C=C1CCN(c2ccc(C(F)(F)F)cc2)C1=O

MAR-UNK-2ebea07b-1
0.027

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

GIA-UNK-995df016-1
0.026

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N#Cc1ccc2c(n1)C(C(F)(F)F)N2

ABI-SAT-aa268ad7-6
0.026

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CCC(=O)S1=CN(C(=O)C#N)CC=C1

ABI-SAT-897caeb8-3
0.026

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CC(Cl)C(=O)N1CCC(C(=O)N2CCCCC2)CC1

BRU-LEF-cf996d6c-1
0.026

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CC(=O)NC(CC(N)=O)C(=O)NCC#CBr

AAR-POS-d2a4d1df-43
0.026

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O=C(Nc1ccc([N+](=O)[O-])cc1)c1ccccc1

CHR-SOS-7098f804-6
0.026

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CC(C)(O)c1ccc2cncc(N)c2c1

EDJ-MED-305b0cb7-3
0.026

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

LYN-UNI-7bb260d6-13
0.026

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N#Cc1c[nH]c2ccc(C(F)(F)F)cc12

ABI-SAT-aa268ad7-1
0.026

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N#CCSc1nc2ccccc2s1

MAR-TRE-1c920f6f-99
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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C/C(O)=C(\C#N)C(=O)Nc1ccc(C(F)(F)F)cc1

JOH-UNI-c7afdb96-16
0.024

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

GIA-UNK-995df016-2
0.024

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

GIA-UNK-995df016-9
0.024

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N#CN1CCN(C(F)N2CCCOCC2)CC1

JOH-UNI-27ac80fd-22
0.024

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

LON-WEI-1908424e-12
0.024

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O=C(Oc1cncc(Cl)c1)c1ccco1

OLE-CAR-5b17bec5-1
0.024

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O=C(NC(=O)c1ccccc1)NC1CCCCC1

ZAC-WAB-b0242612-1
0.024

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COc1ccc(Cn2ccn(Cc3ccc(OC)c(OC)c3)c2=[Au+]Cl)cc1OC

MAR-TRE-d3c2bf0e-69
0.024

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C=CC(=O)N1CCCc2cc(C(=O)O)ccc21

DAV-IMP-59dd6621-9
0.023

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O=c1cc(-c2ccc(F)cc2)oc2cc(F)ccc12

LYN-UNI-b265e4fd-5
0.023

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CC(=O)N1CCN(C(=O)C(F)c2ccccn2)CC1

JON-UIO-066ce08b-1
0.023

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CSCC(=O)N1CCN(c2ccc(C(F)(F)F)cc2)CC1

LAV-MCD-880a620a-1
0.023

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COc1ccc(C[C@@](C)(NC(N)=O)C(=O)O)cc1OC

MAR-TRE-e86a56b5-91
0.023

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Cc1oncc1C(=O)Nc1ccc(C(F)(F)F)cc1

JOH-UNI-c7afdb96-18
0.023

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Cn1c(O)c(/N=N/C(N)=O)c2ccccc21

SAN-PRS-3c4a6997-7
0.023

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O=C(NC1CCCCC1NC(=O)c1ccncc1)c1ccccc1

GIA-UNK-d2defdc3-2
0.023

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C(#Cc1cncnc1)CNCCc1ccccc1

MAK-UNK-194150d3-13
0.022

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

SAD-SAT-89668ff1-8
0.022

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O=C(NC1CCN(C(=O)CCl)CC1)c1ccccc1

AAR-POS-0daf6b7e-5
0.022

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O=c1cc(-c2ccccc2)oc2cc(F)ccc12

LYN-UNI-7bb260d6-5
0.022

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COC(=O)C1CCC(=O)N1c1cncnc1

MAR-TRE-85681e92-58
0.022

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Cc1cc(SCC#N)nc2ccccc12

MAR-TRE-14ce9fd6-95
0.022

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C=CC(=O)N1CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1

SAD-SAT-b55127ae-5
0.022

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NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)c1ccccc1

MAR-TRE-e86a56b5-69
0.022

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

JOH-IMS-cc7b4c67-7
0.022

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CC(C)(O)c1ccc(CNC(=O)c2cncnc2)cc1

MAR-TRE-8190bb11-85
0.022

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CCNC(=O)c1ccc(CNc2ccc(C(=O)NC)cc2)cc1

JON-UNI-4b544d07-6
0.022

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COc1ccc(-c2nnn(CC#N)n2)cc1OC

MAR-TRE-a3327163-99
0.022

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CC(NC(=O)c1cncnc1)(C(=O)O)c1ccc(O)cc1

MAR-TRE-66ac689e-75
0.022

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CC(=O)N(C)CCCN1c2ccccc2CCc2ccccc21

KEN-UNI-c79d77dd-1
0.022

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CC(NC(=O)c1cncnc1)(C(=O)O)c1ccc(Br)cc1

MAR-TRE-4f781e27-78
0.022

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Nc1nc(N)c(N=O)c(OCC2CCCCC2)n1

MAR-TRE-3724962b-9
0.022

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CNC(=O)c1ccc(CNC(=O)NCc2ccc(NC(C)C)cc2)cc1

AAR-UNI-c25c2f1e-27
0.021

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O=C(Oc1cncc(Cl)c1)c1cccc(O)c1

GIA-UNK-3883fa4f-1
0.021

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COc1ccc(Cc2cnc(N)nc2N)cc1OC

MAR-TRE-3724962b-28
0.021

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O=c1cc(-c2ccc(Cl)cc2)oc2cc(F)ccc12

LYN-UNI-7bb260d6-2
0.021

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O=C(Br)C(=O)C(Nc1ccccc1)C(O)(O)c1ccc(Br)cc1

GGM-FNM-12cd6902-2
0.021

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O=C(CCl)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1

DRR-IMP-dff87f5e-6
0.021

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CC(NC(=O)c1cncnc1)C(=O)N1CCOCC1

MAR-TRE-c317dd82-96
0.021

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C=CC(=O)N1CCCc2cc(C(N)=O)ccc21

DAV-IMP-59dd6621-30
0.021

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C1=CC2N=C(c3cnc4ccccc4n3)OC2C=C1

DRV-DNY-5c7d8ee8-1
0.021

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COc1cccc(C(F)C(=O)N2CCN(C(C)=O)CC2)c1

JON-UNI-bb9dc649-11
0.021

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Cc1cc2c(c(O)c1-c1c(C)cc(O)c3c1C(=O)C=CC3=O)C(=O)C=CC2=O

MAR-UNI-c84db004-17
0.021

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O=C(/C=C/c1cnc2ccccc2n1)c1ccccc1

DRV-DNY-ae159ed1-1
0.021

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O=c1cc(-c2ccc(C(F)(F)F)cc2)oc2cc(F)ccc12

LYN-UNI-b265e4fd-10
0.021

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O=c1cc(C2CCCCC2)oc2cc(F)ccc12

LYN-UNI-c2dd631d-3
0.021

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CC(=O)N1CCN(C(=O)C(F)c2ncccc2Cl)CC1

JON-UIO-066ce08b-4
0.021

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O=C(NCCN1CCN(C(=O)CCl)CC1)c1ccccc1

STE-KUL-2e0d2e88-1
0.020

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CC(NC(=O)c1cncnc1)(C(=O)O)c1ccc(S(C)(=O)=O)cc1

MAR-TRE-66ac689e-14
0.020

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O=C(Oc1cncc(Cl)c1)c1cccc(Cl)c1P

JON-UIO-25071d63-5
0.020

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CC(=O)NC(Cc1ccc(O)cc1)c1nnc(C(C)C)o1

VOL-CHA-d666e5ae-5
0.020

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COc1ccc(C(C)(NC(=O)c2cncnc2)C(=O)O)cc1

MAR-TRE-66ac689e-23
0.020

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COC(=O)C(C)(NC(=O)c1cncnc1)c1ccc(F)cc1

MAR-TRE-66ac689e-86
0.020

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Nc1cccc(C(=O)Oc2cncc(Cl)c2)c1Cl

JON-UIO-25071d63-6
0.020

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N#Cc1ccc(CSc2nc3ccccc3s2)cc1

MAR-TRE-14ce9fd6-84
0.020

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O=C(Nc1nnc(-c2ccc(Br)s2)s1)c1ccccc1

DRA-CSI-13f611db-2
0.020

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O=C(Nc1nnc(-c2ccc(Br)s2)s1)c1ccccc1

DRA-CSI-3ab97369-14
0.020

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O=c1cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)oc2cc(F)ccc12

LYN-UNI-b265e4fd-3
0.020

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Cc1c(O)cccc1C(=O)Oc1cncc(Cl)c1

GIA-UNK-3883fa4f-2
0.020

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CN1C(=O)C(=O)N(CCCNC(=O)c2cncnc2)C1=O

MAR-TRE-e82e6c98-26
0.020

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COc1ccc(N(C)C(=O)c2ccccn2)cc1OC

JON-UNI-93996c9d-1
0.020

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CC(=O)NC(Cc1ccc(O)cc1)C(=O)NCC#CBr

AAR-POS-d2a4d1df-16
0.020

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

PAT-GYR-359dbb24-2
0.020

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COc1ccc(C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)O)cc1

MAR-TRE-e86a56b5-46
0.020

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Cn1c(=O)n(C)c2nc(NC(=O)CCC(=O)O)ccc21

MAR-TRE-67513f76-58
0.020

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CCC(=O)N1CCN(Cc2ccccc2CN2CCN(C(=O)C(O)F)CC2)CC1

JON-UIO-066ce08b-11
0.020

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O=C(Oc1cncc(Cl)c1)c1cccc(P)c1P

JON-UIO-25071d63-3
0.020

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CC(C)(C(=O)O)c1ccc2c(c1)[nH]c1ccc(Cl)cc12

MAK-UNK-0d6072ac-23
0.020

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

JOH-IMS-cc7b4c67-5
0.020

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O=C(Nc1nnc(-c2ccc(Br)s2)s1)c1ccc(F)cc1

DRA-CSI-57d71107-2
0.020

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O=C(Nc1nnc(-c2ccc(Br)s2)s1)c1ccc(F)cc1

DRA-CSI-3ab97369-16
0.020

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COC(=O)C(C)(NC(=O)c1cncnc1)c1ccc(OC)cc1

MAR-TRE-799db12b-41
0.020

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O=C(Oc1cncc(Cl)c1)c1cccc(O)c1F

JON-UIO-e1edb2d8-1
0.020

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O=C(/C=C/c1cnc2ccccc2n1)c1ccc(O)cc1

DRV-DNY-ae159ed1-11
0.020

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O=C(Nc1cc(NC(=O)c2ccccc2)cc(C(=O)Nc2ccc([N+](=O)[O-])cc2)c1)c1ccccc1

AAR-POS-fca48359-1
0.020

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COC(=O)C(NC(=O)c1cncnc1)c1ccc(C(C)(C)C)cc1

MAR-TRE-9d18ae8c-85
0.020

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O=C1c2ccc(O)cc2O[C@@H](c2ccc(O)c(O)c2)[C@@H]1O

TIM-UNK-489d6f60-1
0.020

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O=c1cc(-c2ccc(C(F)(F)F)cc2)oc2ccc(Br)cc12

LYN-UNI-b265e4fd-9
0.020

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Discussion:

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