Molecule Details

AXE-UNK-07f5a69f-2 View Submission
B[U][Y]
Molecular Properties
SMILES:
B[U][Y]
MW: 339.98
Fraction sp3: 0.0
HBA: 0
HBD: 0
Rotatable Bonds: 0
TPSA: 0.0
cLogP: -0.92
Covalent Warhead: ✗
Covalent Fragment: ✗

bad_boron

contains_metal

heavy metal

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

Filter9_metal

Si,B,Se atoms

unacceptable atoms

Undesirable_Elements_Salts

B[U]S

AXE-UNK-07f5a69f-4
0.333

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BO[Y]

AXE-UNK-07f5a69f-3
0.200

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[Y][Es]

BEE-UNK-9b775b86-1
0.125

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F[U]C[K]

YES-UNK-ce40b8c9-2
0.071

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BOSS

AXE-UNK-07f5a69f-1
0.071

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

MAK-UNK-4b073b5c-10
0.062

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O=C(O)CCC(=O)CC(=O)Oc1csc(CCl)n1

MAR-TRE-36bf7dba-53
0.060

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CN1C(=O)NC1=O

MAK-UNK-4b073b5c-11
0.059

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Cc1cc(F)ccc1CS(N)(=O)=O

AAR-POS-0daf6b7e-46
0.056

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CC(NC(=O)c1cncnc1)(C(=O)O)c1cccc(Br)c1

MAR-TRE-4f781e27-74
0.055

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

MAR-TRE-d3c2bf0e-74
0.050

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CN1C(=O)[C@H](Cc2cc(O)cc(F)c2)c2cc(F)cc([C@@H]3CN(C(=O)CCl)CCO3)c21

BOG-INS-da52c1c2-1
0.049

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Cc1cc(CC(C)C)ccc1CS(N)(=O)=O

JOH-IMS-54aa76a2-4
0.049

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Cc1c(CS(N)(=O)=O)ccc(F)c1C(F)F

JOH-IMS-54aa76a2-1
0.048

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O=C1C2C=CC=CC2[Se]N1CCO

AMI-CSI-2ea5bed6-5
0.048

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Cc1c(CS(N)(=O)=O)ccc(F)c1CO

JOH-IMS-54aa76a2-3
0.048

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Cc1cc(Br)cc2c1N(CCBr)C(=O)C2=O

LOR-NEU-c8f11034-7
0.044

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Cn1c(NC(=O)[C@@H]2COc3ccc(Cl)cc32)nnc1C1CC1

JAG-UCB-c61058a9-3
0.044

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Cn1c(SCC(=O)Nc2nccs2)nnc1C(O)c1ccccc1

MAR-TRE-fd17a9b8-43
0.044

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CCCCc1c(F)ccc(CS(N)(=O)=O)c1C

JOH-IMS-54aa76a2-2
0.043

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Cn1cc([C@H]2CNC[C@H]2C(=O)NCCC(=O)Nc2cccnc2)cn1

MAR-TRE-7f7bb9f0-15
0.043

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O=C(O)CCCNC(=O)N[C@H]1CCCN(c2cccnc2)C1=O

MAR-TRE-9c797165-7
0.043

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CNC(=S)NCCCCc1c[nH]cn1

KEI-TRE-6cfd789b-4
0.043

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Cn1c(O)c(CCC(N)=O)c2ccccc21

SAN-PRS-3c4a6997-12
0.043

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Cn1c(NC(=O)[C@@H]2CCOc3ccc(Cl)cc32)nnc1C1CC1

JAG-UCB-c61058a9-2
0.042

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Cc1ccc(C(Cc2ccn(C)c2)C(=O)Nc2nnn3ccccc23)cc1

ALP-POS-bad7201a-11
0.042

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O=C(O)CC(=O)CC(=O)Oc1csc(CCl)n1

MAR-TRE-36bf7dba-91
0.042

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Cn1ccn(C(C(=O)O)c2ccc(O)cc2)c1=[Au+]Cl

MAR-TRE-4f39ef4a-66
0.042

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Cn1cc(C#N)s1

ABI-SAT-95eab675-1
0.042

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Brc1cccnc1

MAK-UNK-2c1752f0-3
0.042

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Cc1ccc(C(Cc2cnn(C)c2)C(=O)Nc2n[nH]c3ccccc23)cc1

ALP-POS-a3de0cb1-5
0.042

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O=C(CCl)N1CCN(S(=O)(=O)c2ccoc2)CC1

SAD-SAT-3a925b8b-2
0.042

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Cn1c(SCC(=O)Nc2cccnc2Cl)nnc1-c1ccc(Br)o1

MAR-TRE-9c797165-27
0.042

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

MAR-TRE-4f39ef4a-89
0.042

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Cn1c(O)c(CNC(N)=O)c2ccccc21

SAN-PRS-3c4a6997-10
0.041

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CCCCN1C(=O)C(=O)c2cc(Br)cc(C)c21

LOR-NOR-c954e7ad-2
0.041

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O=C(CCl)N1CC2CCC(C1)N2C(c1ccccc1)c1ccccc1

GIA-UNK-c4371e97-2
0.041

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C=CC(=O)N1CCN(C)c2ncccc21

DAV-IMP-59dd6621-14
0.041

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CC1(C)COc2ccc(Cl)cc2[C@]1(C)C(=O)Nc1cncc2ccccc12

DAR-DIA-0d514e7d-30
0.041

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

MAR-TRE-66ac689e-75
0.040

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O=C(CCl)N1CCN(S(=O)(=O)Cc2cc(F)cc(F)c2)CC1

KAI-MCD-cb49037b-1
0.040

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

JOH-IMS-cc7b4c67-7
0.040

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

MAR-TRE-4f781e27-78
0.040

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CC(C)Cn1cc(NC(=O)NCCCN2CCCC2=O)c2ccccc2c1=O

LON-WEI-5e7d1b3e-15
0.039

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CC(C)Cn1cc(NC(=O)NCCCN2CCCC2=O)c2ccccc2c1=O

LON-WEI-4d77710c-15
0.039

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CC(C)Cn1cc(NC(=O)NCCCN2CCCC2=O)c2ccccc2c1=O

MAT-POS-b5746674-100
0.039

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O=C(O)CCCC(=O)C(=O)Oc1csc(CCl)n1

MAR-TRE-36bf7dba-4
0.039

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OCCCCC(O)COc1csc(CCl)n1

MAR-TRE-36bf7dba-50
0.039

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Cn1cncc1CC(C(=O)O)n1ccn(C(Cc2cncn2C)C(=O)O)c1=[Au+]Cl

MAR-TRE-d3c2bf0e-12
0.039

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CC(NC(=O)c1cncnc1)(C(=O)O)c1cc(Cl)cc(Cl)c1

MAR-TRE-be9ff7d2-65
0.039

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CC(=O)CC(=O)CCC(=O)Oc1csc(CCl)n1

MAR-TRE-36bf7dba-51
0.038

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N#CCCn1c(=O)n(CCC#N)c(=O)n(CCC#N)c1=O

MAR-TRE-6c5ef77a-6
0.038

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CCC(=O)Nc1ccc(C(Cc2ccn(C)c2)C(=O)Nc2nnn3ccccc23)cc1

ALP-POS-8ed8d9ec-5
0.038

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NC(CCN1CCN(C(=O)CCl)CC1)N1CCC(O)CC1

MAK-UNK-e4a48a85-13
0.038

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Cn1cnc2cncc(NC(=O)C3CCOc4ccc(Cl)cc43)c21

MAT-POS-2bb0cf2b-2
0.038

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Cn1cnc2cncc(NC(=O)[C@@H]3CCOc4ccc(Cl)cc43)c21

EDJ-MED-fb4b7746-1
0.038

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Cc1nn(C)cc1-c1cc(-c2cncc3ccccc23)c(=O)n(-c2cccc(Cl)c2)c1

DAR-DIA-5d6f1b43-26
0.038

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

MAR-TRE-66ac689e-14
0.038

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

JOH-IMS-cc7b4c67-3
0.038

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

MAR-TRE-66ac689e-23
0.038

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CC1COC(c2ccc([S@](C)(=N)=O)cc2)CN(C)C1=O

MIK-CHE-f7b1aeed-1
0.037

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CC1C(C#N)C1C(N)=O

ABI-SAT-2adc218e-5
0.037

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O=C(CCl)NC1CC1

MAK-UNK-f983951f-25
0.037

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O=C1C(c2ccccc2)C=CCN1c1cccnc1

DAR-DIA-fc970077-12
0.037

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C[C](N)C(=O)N[C]1CCOc2ccc(Cl)cc21

MAK-UNK-f481d203-7
0.037

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O=C(CCl)NC1CCOc2ccc(Cl)cc21

IND-SYN-6c8299e8-6
0.037

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NCc1nnn(CCCO[C@@]2(C(=O)Nc3cncc4ccccc34)CCOc3ccc(Cl)cc32)c1C(F)F

ED_-GRI-5b13fbe2-54
0.037

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CO[C@@]1(C(=O)Nc2cnc(N)c3ncsc23)CCOc2ccc(Cl)cc21

MAR-UCB-fd2e172f-3
0.037

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O=C1C(c2ccccc2)OCCN1c1cccnc1

DAR-DIA-fc970077-8
0.036

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O=C1C(c2ccccc2)CCCN1c1cccnc1

DAR-DIA-fc970077-7
0.036

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Cc1cc([C@H](C)CNCCCO)ccc1CS(N)(=O)=O

JOH-IMS-54aa76a2-5
0.036

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NS(=O)(=O)Cc1cn(CC(=O)N2CCC(O)CC2)nn1

MAK-UNK-1cb0e944-1
0.036

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NS(=O)(=O)Cc1cn(CC(=O)N2CCC(O)CC2)nn1

MAK-UNK-5e88aa6a-6
0.036

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CN(C)CCc1c[nH]c2ccc(CS(N)(=O)=O)cc12

ANT-OPE-47f3bb65-2
0.036

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CCNC(=O)c1cccc(NC(=O)NCCNC(=O)Nc2ccccc2)c1

AAR-UNI-c25c2f1e-30
0.036

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C#Cc1c(Cc2cc(C)cc3ccnnc23)nc(-c2cnccc2C)c2n[nH]c(C)c12

STE-UNK-a3cce3f2-1
0.036

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C1CCC2CCC(C1)CC(CCC1CC3CCCCC(CC3)C1)C2

BUT-UNK-efbf8c2c-3
0.036

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CN(C)CCN1C(=O)c2cccc3cc(N)cc(c23)C1=O

MAR-TRE-fffca54f-17
0.036

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CC(NC(=O)c1cncnc1)(C(=O)O)c1cccc(F)c1

MAR-TRE-8190bb11-36
0.036

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CC1=C[C@@H](c2c(O)cc(-c3cc4ccc(O)cc4o3)cc2O)[C@@H](C(=O)c2ccc(O)cc2O)[C@H](c2ccc(O)cc2O)C1

SAL-UNI-60119594-5
0.035

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Cc1nc(SCC#N)c2oc3ccccc3c2n1

MAR-TRE-0fda4e82-15
0.035

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COC(=O)[C@@H](C)c1ccc2c(c1)[nH]c1ccc(Cl)cc12

MAK-UNK-0d6072ac-24
0.035

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CC1CCCC(NCS(N)(=O)=O)N1CC/C(F)=C/CO

JON-UIO-f971c856-8
0.035

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CCCN1C(=O)[C@@H](CC(=O)O)Sc2ncccc21

MAR-TRE-7f7bb9f0-60
0.035

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C[C@H](C(=O)O)c1ccc2c(n1)[nH]c1ccc(Cl)cc12

MAK-UNK-0d6072ac-10
0.035

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O=C(CCl)N1C=CC(N(C(=O)CCl)C2C=CS(=O)(=O)C2)=CC1

SEL-UNI-49ab05bd-2
0.034

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OCC(COc1csc(CCl)n1)OCc1ccccc1

MAR-TRE-36bf7dba-94
0.034

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NS(=O)(=O)c1ccc(N2CCC(COc3ccsc3)CC2)cc1

WAR-XCH-b6889685-19
0.034

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NS(=O)(=O)Cc1cccc(CC(=O)Nc2cccnc2)c1

CHA-MCP-85291e1d-5
0.034

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CC(=O)N1CCN(CC(=O)c2cccc(CS(N)(=O)=O)c2)CC1

JAN-GHE-1d98ec1c-6
0.034

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CNC(=O)CN(C)C(=O)c1ccc(Cl)cc1C1CCN(c2cncc3ccccc23)C1=O

EDJ-MED-28b38b9b-3
0.034

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CN1CCN(C(=O)c2ccc3c(c2)CCN(C(=O)CCl)C3)CC1

ALE-SYG-bac15da4-2
0.034

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O=C(NCc1cn(CCO)c(=O)[nH]c1=O)c1cncnc1

MAR-TRE-be9ff7d2-18
0.034

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O=C1c2cc(F)c(Cl)cc2N(c2ccccc2)C(=O)C1c1ccccc1

MAK-UNK-9e4a73aa-4
0.034

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Cn1cc2c(n1)C(=O)N(C[C@@H]1CCCO1)CN2

PAU-UNI-6d15a9f5-2
0.034

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CC(=O)Nc1ccc(CCNC(=O)NCc2nc(C)c(C)s2)cc1

AAR-UNI-c25c2f1e-90
0.034

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CCCCc1nc(-c2nccn2CCN(C)C)c[nH]1

MAT-POS-ea426761-51
0.034

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Cc1cc(C(=O)CSc2ncccc2C#N)c(C)n1C

MAR-TRE-6c5ef77a-93
0.033

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CCc1nc(SCC#N)c2oc3ccccc3c2n1

MAR-TRE-a3327163-13
0.033

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O=C1c2cc(F)c(Cl)cc2C(c2ccccc2)C(=O)N1c1ccccc1

MAK-UNK-9e4a73aa-6
0.033

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Discussion:

Contributor: Axe Cyou - Thu, 13 Jan 2022 08:03:18 +0000