Molecule Details

AXE-UNK-07f5a69f-3 View Submission
BO[Y]
Molecular Properties
SMILES:
BO[Y]
MW: 117.93
Fraction sp3: 0.0
HBA: 1
HBD: 0
Rotatable Bonds: 0
TPSA: 9.23
cLogP: -0.99
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

BOSS

AXE-UNK-07f5a69f-1
0.250

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B[U][Y]

AXE-UNK-07f5a69f-2
0.200

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[Y][Es]

BEE-UNK-9b775b86-1
0.125

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B[U]S

AXE-UNK-07f5a69f-4
0.091

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COc1cc(OC)nc(C#N)n1

AAR-RCN-748c104b-1
0.069

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O=C(O)CNC(=O)C1C(=O)N(C2CCCCC2)C(=O)N(C2CCCCC2)C1=O

MAR-TRE-fffca54f-45
0.064

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

MAR-TRE-36bf7dba-53
0.060

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CCOC(=O)CCCc1nc(O)oc1CCl

MAR-TRE-8a25d817-90
0.060

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

MAR-TRE-36bf7dba-51
0.059

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CCOC(=O)CCCCc1nc(O)oc1CCl

MAR-TRE-8a25d817-35
0.059

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COc1ccnc(C#N)n1

MAK-UNK-ed378e62-5
0.057

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O=C(Cc1nc(O)oc1CCl)OCc1ccccc1

MAR-TRE-8a25d817-83
0.056

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

BET-COM-8a5969bb-2
0.056

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CO[C@H]1CN(C(=O)CCl)CCN1Cc1cc(Cl)cc(Cl)c1

PAT-MCD-fb0933e5-1
0.055

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CC(=O)Nc1ccc(-n2cnc(C(=O)NC(C)C)c2)nc1

MAR-TRE-9c797165-67
0.054

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

SEL-UNI-49ab05bd-2
0.053

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O=C(O)CC(C(=O)Oc1csc(CCl)n1)C1CCCCC1

MAR-TRE-36bf7dba-68
0.052

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O=C(CF)Oc1cncc(Br)c1

JON-UIO-d041ac75-12
0.051

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O=C(CCCC(=O)C(=O)OO)CC(=O)C(=O)C(=O)O

WIL-LEE-364b6ea8-35
0.050

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COC(=O)N1CC(N2CCC(c3ccc(Cl)c(Cl)c3)C2=O)C1

JUL-TUD-06b2044f-48
0.050

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CCOC(=O)c1c(NC(=O)CC#N)sc2c1CCCCC2

MAR-TRE-1c920f6f-69
0.050

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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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O=C(NCC1CC1)N(Cc1cccnc1)C(=O)c1ccccc1

MIC-SGC-657978c3-4
0.049

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O=C(Oc1csc(CCl)n1)C1Cc2ccccc2CN1

MAR-TRE-36bf7dba-63
0.049

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COC(=O)Cc1nc(O)oc1CCl

MAR-TRE-8a25d817-51
0.049

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CCOC(=O)c1sc(C)c(C#N)c1N

MAR-TRE-0fda4e82-66
0.049

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O=C(Cc1ccccc1)N(Cc1cccnc1)C(=O)NCC1CC1

MIC-SGC-657978c3-3
0.048

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COC(C)(Cc1nc(O)oc1CCl)OC

MAR-TRE-8a25d817-63
0.048

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OCCOCCc1nc(O)oc1CCl

MAR-TRE-8a25d817-99
0.048

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CC(=O)Nc1ccc(OCC(=O)NCc2cccc(F)c2)nc1

MAR-TRE-4b834d9a-75
0.047

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Cl[Au+]=c1n(CCCn2ccnc2)ccn1CCCn1ccnc1

MAR-TRE-d3c2bf0e-34
0.047

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COC(=O)CCc1nc(O)oc1CCl

MAR-TRE-8a25d817-23
0.047

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

EDJ-MED-28b38b9b-3
0.046

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COC(CCc1nc(O)oc1CCl)OC

MAR-TRE-8a25d817-93
0.045

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COCc1cc(C)nc(SC)c1C#N

MAR-TRE-6c5ef77a-60
0.045

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COC1C(O)C(O)C(O)C(O)C1O

MAR-TRE-ebcc4ad6-27
0.045

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CCOC(=O)Cc1nc(O)oc1CCl

MAR-TRE-8a25d817-32
0.045

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CC(=O)OCCc1nc(O)oc1CCl

MAR-TRE-8a25d817-91
0.045

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O=S(=O)(COc1cncc(Br)c1)NP

JON-UIO-d041ac75-13
0.045

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N#Cc1ncc(Oc2ccsc2)[nH]1

MAK-UNK-7732b35b-21
0.045

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OCCOCCOCCc1nc(O)oc1CCl

MAR-TRE-8a25d817-1
0.044

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COC(=O)CC(=O)Cc1nc(O)oc1CCl

MAR-TRE-8a25d817-27
0.044

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COCCOCc1nc(O)oc1CCl

MAR-TRE-8a25d817-85
0.044

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O=C(COc1ccccc1)NCCc1ccccc1

ALE-UNK-fca05062-4
0.044

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N#Cc1nccc(Oc2ccncn2)n1

MAK-UNK-ed378e62-13
0.044

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N#Cc1ncc(Oc2cccs2)[nH]1

MAK-UNK-7732b35b-20
0.044

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C=CCOC(=O)c1nc(O)oc1CCl

MAR-TRE-8a25d817-97
0.044

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Oc1nc(CCOCCOCCCl)c(CCl)o1

MAR-TRE-8a25d817-29
0.044

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CC(=O)N1CCN2[C@H](C(=O)Nc3cnccc3C)COC[C@H]2C1

BEN-DND-6de5dfa0-12
0.044

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O=C(O)C(Nc1cncnc1)C(O)c1ccccc1

MAR-TRE-85681e92-49
0.043

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CCOC(CCc1nc(O)oc1CCl)OCC

MAR-TRE-8a25d817-43
0.043

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N#Cc1nccc(Oc2ccsc2)n1

MAK-UNK-ed378e62-23
0.043

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COC(=O)C(Cl)Cc1nc(O)oc1CCl

MAR-TRE-8a25d817-30
0.043

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C=C(Cc1nc(O)oc1CCl)C(=O)OC

MAR-TRE-8a25d817-92
0.043

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COC(=O)C(C)Cc1nc(O)oc1CCl

MAR-TRE-8a25d817-8
0.043

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Oc1nc(CCOCCOCCI)c(CCl)o1

MAR-TRE-8a25d817-40
0.043

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CCOC(=O)CCc1nc(O)oc1CCl

MAR-TRE-8a25d817-15
0.043

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Cn1c(O)c(ONC(N)=S)c2ccccc21

SAN-PRS-3c4a6997-6
0.043

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N#Cc1nccc(Oc2cccs2)n1

MAK-UNK-ed378e62-20
0.043

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CCCOC(=O)Cc1nc(O)oc1CCl

MAR-TRE-8a25d817-11
0.043

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CC(=O)OCCCc1nc(O)oc1CCl

MAR-TRE-8a25d817-68
0.043

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C=CCOC(=O)Cc1nc(O)oc1CCl

MAR-TRE-8a25d817-16
0.043

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O=C1C(c2cccc(Cl)c2)N(Cc2ccccc2)CCN1c1cccnc1

ERI-UCB-ce40166b-24
0.042

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O=C(CN1CCOc2ccc(Cl)cc21)Nc1nncn1C1CC1

JAG-UCB-c61058a9-12
0.042

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O=C(CCl)N1CCCC(n2cc(COCc3ccccc3)nn2)C1

STE-KUL-2e0d2e88-6
0.042

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COc1ccc(NC(=O)C[C@@H]2NC(=O)N(Cc3ccccc3)C2=O)cn1

MAR-TRE-3e4e6814-74
0.042

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CCc1ccncc1NC(=O)[C@](C)(O)C(C)C

JOH-IMS-d6628593-3
0.042

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COC(=O)CSc1nc(C)c(C)c(C)c1C#N

MAR-TRE-0fda4e82-19
0.042

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CC(=O)O[C@@H]1OC2OC(=O)[C@H](C)C3=C([C@@]4(C)CCCC(C)(C)C4)CCC1C32

MAR-UNI-c84db004-1
0.042

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

MAR-TRE-36bf7dba-90
0.042

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CCOC(=O)C(Br)Cc1nc(O)oc1CCl

MAR-TRE-8a25d817-62
0.042

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

MAR-TRE-36bf7dba-99
0.042

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O=C(O)CCC(=O)CNc1c[nH]nc1CCl

MAR-TRE-423310b6-40
0.042

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COC(=O)CCCCc1nc(O)oc1CCl

MAR-TRE-8a25d817-47
0.042

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

MAR-TRE-36bf7dba-43
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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CC(=O)OCC(COC(C)=O)Oc1csc(CCl)n1

MAR-TRE-36bf7dba-48
0.042

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COC1CC1C#N

ASH-UNK-e28bb067-6
0.042

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COC(=O)Nc1sc(C)nc1-c1ccccc1

AAR-POS-0daf6b7e-35
0.042

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Brc1cccnc1

MAK-UNK-2c1752f0-3
0.042

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N#CS(=O)(=O)Nc1cccc(C(=O)Oc2cccc(N3CCCC3=O)c2)c1

MAK-UNK-10dfa458-23
0.041

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

GIA-UNK-c4371e97-2
0.041

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

MAR-TRE-36bf7dba-9
0.041

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COC(=O)CCSc1cc(Cl)ccc1N(C(=O)c1ccco1)C(C(=O)NCCc1cccc(F)c1)c1cccnc1

ALP-POS-b0bc6a46-17
0.041

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COC(=O)CCSc1cc(Cl)ccc1N(C(=O)c1ccco1)C(C(=O)NCCc1cccc(F)c1)c1cccnc1

ALP-POS-02c6a514-28
0.041

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COC(=O)CSc1nsc(SCC(=O)OC)c1C#N

MAR-TRE-a3327163-7
0.041

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CCOC(=O)CC(=O)Cc1nc(O)oc1CCl

MAR-TRE-8a25d817-19
0.041

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O=C(Oc1cncc(Br)c1)c1ccccn1

MAR-LAB-ca4662a6-10
0.041

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

MAR-TRE-36bf7dba-69
0.041

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

MAR-TRE-36bf7dba-97
0.041

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O=C(Oc1cncc(F)c1)c1cncc(P)c1

JON-UIO-56032f80-8
0.041

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O=CC(=S)N1CCC(Oc2ccsc2)CC1

MAK-UNK-212f693e-30
0.041

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CC(Oc1csc(CCl)n1)c1ccncc1

MAR-TRE-36bf7dba-79
0.041

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CC(/N=C1\CN=CCC1C)OOS(C)(=O)=C1CCC(N2CC=NCC2)CC1

SOF-EST-b129b0f2-1
0.041

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O=C1C(c2cccc(Cl)c2)N(CC2CCCCC2)CCN1c1cccnc1

ERI-UCB-ce40166b-22
0.040

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CO[C@@]1(C(=O)Nc2cnn(C)c2C(F)F)CCOc2ccc(Cl)cc21

MAR-UCB-fd2e172f-19
0.040

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COC1(C(=O)Nc2cnccc2C(F)(F)F)CCOc2ccc(Cl)cc21

EDJ-MED-ee742daa-1
0.040

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COc1ccc2[nH]c3c(c2c1)CCNC3

JOH-MSK-a63bdd1d-8
0.040

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COC(=O)C1(O)CCOc2ccc(Cl)cc21

EDG-MED-21720aac-1
0.040

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COC(=O)C(CBr)Cc1nc(O)oc1CCl

MAR-TRE-8a25d817-3
0.040

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Discussion:

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