Molecule Details

AXE-UNK-07f5a69f-4 View Submission
B[U]S
Molecular Properties
SMILES:
B[U]S
MW: 284.06
Fraction sp3: 0.0
HBA: 1
HBD: 1
Rotatable Bonds: 0
TPSA: 0.0
cLogP: -0.54
Covalent Warhead: ✗
Covalent Fragment: ✗

bad_boron

contains_metal

heavy metal

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

Filter9_metal

Filter74_thiol

Si,B,Se atoms

thiols

thiol

unacceptable atoms

thioles_(not_aromatic)

Undesirable_Elements_Salts

B[U][Y]

AXE-UNK-07f5a69f-2
0.333

View
BOSS

AXE-UNK-07f5a69f-1
0.154

View
BO[Y]

AXE-UNK-07f5a69f-3
0.091

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

MAK-UNK-f481d203-7
0.077

View
F[U]C[K]

YES-UNK-ce40b8c9-2
0.071

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

MAT-POS-2bb0cf2b-2
0.065

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

EDJ-MED-fb4b7746-1
0.065

View
CCCCCCCOP(=S)(S)OCCCCCCC

MAK-UNK-0cb6a3ad-2
0.065

View
O=C(Nc1nncn1C1CC1)C1COc2ccc(Cl)cc21

NAU-LAT-8502cac5-2
0.062

View
O=C(Nc1nncn1C1CC1)C1COc2ccc(Cl)cc21

MIC-UNK-deda7a44-5
0.062

View
O=C(Nc1nncn1C1CC1)[C@@H]1COc2ccc(Cl)cc21

JAG-UCB-c61058a9-18
0.062

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

MAK-UNK-4b073b5c-10
0.062

View
Cn1ccc(NC(=O)C2CCOc3ccc(Cl)cc32)cc1=O

NAU-LAT-b7d8c353-7
0.060

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

JAG-UCB-c61058a9-3
0.060

View
CN1C(=O)NC1=O

MAK-UNK-4b073b5c-11
0.059

View
Cc1c(C)c(F)c(-c2cc(O)c(Cl)cc2S)c(-c2cc(O)c(Cl)cc2P)c1F

NIC-UNK-a897473f-1
0.057

View
CC(=O)N1CCN(CNC(=N)Nc2csc(Cl)c2)CC1

ISA-SCH-8e98219b-3
0.057

View
O=C(CCl)NC1CCOc2ccc(Cl)cc21

IND-SYN-6c8299e8-6
0.057

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

MAK-UNK-0d6072ac-10
0.054

View
O=C(Nc1nncn1C1CCNCC1)[C@@H]1CCOc2ccc(Cl)cc21

ADA-UCB-b1b30a00-7
0.053

View
O=C(Nc1nncn1C1CCNCC1)[C@@H]1CCOc2ccc(Cl)cc21

ROB-UNI-569bc02e-1
0.053

View
OCC(COc1csc(CCl)n1)OCc1ccccc1

MAR-TRE-36bf7dba-94
0.053

View
C=CCC1(C(=O)OC)CCOc2ccc(Cl)cc21

EDG-MED-21720aac-4
0.052

View
Cc1c(N2CCN(C)CC2)cc(-c2cncc3ccccc23)c(=O)n1-c1cccc(Cl)c1

DAR-DIA-5d6f1b43-17
0.051

View
COCCn1ccc(Br)cc1=O

MAT-POS-162a9720-13
0.051

View
N#CCCS(=O)(=O)c1ccc(Cl)c(Cl)c1

MAR-TRE-0fda4e82-55
0.050

View
Fc1ccc(Cl)cc1

BUT-UNK-efbf8c2c-1
0.050

View
N#Cc1c(Cl)c1=O

ABI-SAT-f7794817-3
0.050

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

CAS-DEP-751a2458-4
0.049

View
CC[C@H](c1cccc(Cl)c1)[C@H](O)N(C)C

JOH-IMS-1436231f-3
0.049

View
CC(C)n1ncnc1NC(=O)[C@@H]1COc2ccc(Cl)cc21

JAG-UCB-c61058a9-5
0.048

View
N#Cc1cs[nH]1

ABI-SAT-f7794817-1
0.048

View
O=C(Nc1nncn1C1CC1)[C@@H]1CC[C@@H](O)c2ccc(Cl)cc21

JAN-GHE-299e5c7e-3
0.047

View
N#CCC(=O)N[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDG-MED-90036822-56
0.047

View
CC(C)n1cc(NC(=O)[C@@H]2COc3ccc(Cl)cc32)nn1

JAG-UCB-c61058a9-14
0.046

View
COCCn1c(C)cnc1CCNS(=O)(=O)c1cccnc1

MAT-POS-b5746674-31
0.046

View
CNC(COC(C)C)C(C)c1ccc2c([nH]c3ccc(Cl)cc32)c1C

MAK-UNK-230cdef2-1
0.046

View
Sc1ncc[nH]1

JOH-UNI-163e1b3e-2
0.045

View
CN1C(=O)CN=C1NC(=O)C1CCOc2ccc(Cl)cc21

NAU-LAT-8502cac5-10
0.045

View
Cn1cnnc1NC(=O)C1CCOc2ccc(Cl)cc21

RAL-THA-b74298ba-1
0.045

View
Cn1cncc1NC(=O)C1CCOc2ccc(Cl)cc21

RAL-THA-3d7a794f-4
0.045

View
O=C(Nc1cnnn1C1CC1)[C@@H]1COc2ccc(Cl)cc21

JAG-UCB-c61058a9-27
0.045

View
O=C(Nc1cnccc1CO)[C@@H]1COc2ccc(Cl)cc21

JAG-UCB-a3ef7265-3
0.045

View
O=C1CN=CN1

MAK-UNK-4b073b5c-8
0.045

View
O=C(Nc1nncn1C1CC1)N1CCOc2ccc(Cl)cc21

ERI-UCB-9c7ec71b-1
0.045

View
O=C(Nc1nncn1C1CC1)N1CCOc2ccc(Cl)cc21

JAN-GHE-f4ca5a00-4
0.045

View
O=C(Nc1nncn1C1CC1)N1CCOc2ccc(Cl)cc21

JOH-UNI-9ad7e798-1
0.045

View
CCCCc1nc(-c2nccn2CCc2c[nH]cn2)c(Cl)[nH]1

MAT-POS-ea426761-54
0.045

View
Cn1ncc(NC(=O)C2COc3cc(Cl)c(Cl)cc32)c1C1CC1

JUL-TUD-06b2044f-10
0.045

View
O=C(Nc1nncn1C1CC1)[C@@H]1CCOc2ccc(Cl)cc21

JAG-UCB-119787ef-1
0.044

View
O=C(Nc1nncn1C1CC1)[C@H]1CCOc2ccc(Cl)cc21

MAT-POS-968e8d9c-1
0.044

View
O=C(NCc1ccno1)c1ccccc1Oc1ccc(Cl)cc1Cl

BAR-COM-4e090d3a-42
0.044

View
O=C(Nc1nncn1C1CC1)C1COc2ccc(Cl)cc2C1

NAU-LAT-8502cac5-3
0.044

View
O=C(Nc1ncn(C2CC2)n1)C1CCOc2ccc(Cl)cc21

NAU-LAT-8502cac5-15
0.044

View
CC(C)n1ncnc1NC(=O)C1CCOc2ccc(Cl)cc21

NAU-LAT-8502cac5-16
0.044

View
Cc1nnc(NC(=O)[C@@H]2COc3ccc(Cl)cc32)n1C1CC1

JAG-UCB-c61058a9-1
0.044

View
O=C(C[C@H]1Cc2cc(Cl)ccc2O1)Nc1nncn1C1CC1

JAG-UCB-c61058a9-8
0.044

View
O=C(Nc1nncn1C1CC1O)C1CCOc2ccc(Cl)cc21

JAG-UCB-c61058a9-21
0.044

View
O=C(NCCN1CCc2c(Cl)cccc2C1=O)c1cncnc1

MAR-TRE-8190bb11-64
0.044

View
Cc1cc(CN(C)C(=O)C2CCOc3ccc(Cl)cc32)on1

DAR-DIA-6a508060-15
0.044

View
Cc1nnc(NC(=O)C2COc3ccc(Cl)cc32)n1C1CC1

JAG-UCB-47403a7c-1
0.044

View
O=C(Nc1nncn1C1CC1)C1CCOc2ccc(Cl)cc21

JAG-UCB-a3ef7265-20
0.044

View
O=C(Nc1cncc2ccccc12)C1COc2ccc(Cl)cc21

MAT-POS-f7918075-2
0.043

View
CN1CC(C(=O)Nc2cnn(C)c2C2CC2)Cc2cc(Cl)c(Cl)cc21

JUL-TUD-06b2044f-11
0.043

View
O=C(Nc1nncn1C1CC1)C1CCOc2ccc(Cl)c(F)c21

JOH-UNI-04a01eac-1
0.043

View
O=C(Nc1cncc2ccccc12)[C@@H]1COc2ccc(Cl)cc21

EDJ-MED-12c115cc-1
0.043

View
O=C(Nc1cncc2ccccc12)[C@H]1COc2ccc(Cl)cc21

EDJ-MED-12c115cc-2
0.043

View
O=C(Nc1cncc2ccccc12)C1COc2ccc(Cl)cc21

MAT-POS-bbbbc21a-2
0.043

View
O=C(Nc1nncn1C1COC1)[C@H]1CCOc2ccc(Cl)cc21

EDG-MED-fe7487f8-8
0.043

View
O=C(Nc1nncn1C1CCC1)[C@@H]1CCOc2ccc(Cl)cc21

ERI-UCB-9c7ec71b-4
0.043

View
CN1CC(C(=O)Nc2nncn2C2CC2)c2cc(Cl)ccc2C1=O

RAL-THA-5ed3c24e-2
0.043

View
O=C(Nc1nncn1C1CC1F)C1CCOc2ccc(Cl)cc21

JOH-UNI-d0d90dc1-3
0.043

View
O=C(Nn1cncc1C1CC1)C1CCOc2ccc(Cl)cc21

JAN-GHE-f4ca5a00-21
0.043

View
Cn1nncc1NC(=O)Cc1c(Cl)ccc(Cl)c1OCC1CCO1

JUL-TUD-06b2044f-94
0.043

View
O=S(=O)(NCCc1ccccc1)c1ccoc1

MIH-UNI-6b9ca91a-6
0.043

View
O=C(Cc1ccc(Cl)cc1)Nc1cccnc1

MAK-UNK-a7b37c5e-4
0.043

View
CC1(C(=O)Nc2nncn2C2CC2)CCOc2ccc(Cl)cc21

MIK-NEW-9ae4bfeb-1
0.042

View
O=C(Nc1nncn1C1CC1)[C@]1(F)CCOc2ccc(Cl)cc21

JOH-UNI-766085ab-1
0.042

View
O=C1CC(c2nnc(C3CCOc4ccc(Cl)cc43)o2)c2ccccc21

NAU-LAT-28398581-6
0.042

View
Cc1c(C(C)C(=O)CCCOC(C)C)ccc2c1[nH]c1ccc(Cl)cc12

MAK-UNK-230cdef2-9
0.042

View
C[C@H]1Oc2ccc(Cl)cc2[C@H]1C(=O)Nc1cncc2ccccc12

DAR-DIA-0d514e7d-34
0.042

View
C[C@@H]1Oc2ccc(Cl)cc2[C@H]1C(=O)Nc1cncc2ccccc12

DAR-DIA-0d514e7d-35
0.042

View
C[C@@H]1COc2ccc(Cl)cc2[C@H]1C(=O)Nc1nncn1C1CC1

EDG-MED-fe7487f8-2
0.042

View
C[C@]1(C(=O)Nc2nncn2C2CC2)CCOc2ccc(Cl)cc21

EDG-MED-fe7487f8-6
0.042

View
CC1(C)Oc2ccc(Cl)cc2[C@@H](C(=O)Nc2nncn2C2CC2)O1

EDG-MED-fe7487f8-11
0.042

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

JAG-UCB-c61058a9-2
0.042

View
O=C(CN1CCOc2ccc(Cl)cc21)Nc1nncn1C1CC1

JAG-UCB-c61058a9-12
0.042

View
CC1(C(=O)Nc2nncn2C2CC2)CCOc2ccc(Cl)cc21

BRU-THA-a358fbdd-4
0.042

View
CC1COc2ccc(Cl)cc2C1C(=O)Nc1nncn1C1CC1

EDG-MED-4b32601a-1
0.042

View
C[C@H]1C[C@H](C(=O)Nc2nncn2C2CC2)c2cc(Cl)ccc2O1

RAL-THA-f8a0f917-3
0.042

View
O=C(Nc1nncn1C1CC1F)C1CCOc2ccc(Cl)c(F)c21

JOH-UNI-d0d90dc1-1
0.042

View
O=C(Nc1cncc2ccc(F)cc12)[C@@H]1COc2ccc(Cl)cc21

MAR-UCB-6ab2ec87-5
0.042

View
COC1(c2cccc(Cl)c2)CCN(c2cncc3ccccc23)C1=O

ALP-UNI-dbb9503d-1
0.042

View
C[C@@H]1C[C@@H](C(=O)Nc2nncn2C2CC2)c2cc(Cl)ccc2O1

MIK-NEW-7f99bfc4-1
0.042

View
Cn1ccn(-c2ncnc3c2ncn3C2OC(CO)C(O)C2O)c1=[Au+]Cl

MAR-TRE-4f39ef4a-85
0.042

View
O=C(Nc1nncn1-c1ccccc1)C1COc2ccc(Cl)cc21

NAU-LAT-8502cac5-6
0.042

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

MAR-TRE-4f39ef4a-89
0.042

View
Cn1cc(C#N)s1

ABI-SAT-95eab675-1
0.042

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

SAD-SAT-3a925b8b-2
0.042

View
O=C(Nc1nncn1C1CC1)[C@H]1CCN(CCO)c2ccc(Cl)cc21

EDG-MED-fe7487f8-5
0.042

View

Discussion:

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