Molecule Details

YOU-UNK-1da9fbc5-1 View Submission
[N][Ar][W]
Molecular Properties
SMILES:
[N][Ar][W]
MW: 237.92
Fraction sp3: 0.0
HBA: 0
HBD: 0
Rotatable Bonds: 0
TPSA: 22.3
cLogP: -0.48
Covalent Warhead: ✗
Covalent Fragment: ✗

contains_metal

C, N, O, P and S atoms in unusual valence states

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

Filter9_metal

unacceptable atoms

Undesirable_Elements_Salts

N#Cc1cs[nH]1

ABI-SAT-f7794817-1
0.100

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CC#N

MAK-UNK-4b073b5c-7
0.091

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N#CCl

MAK-UNK-4b073b5c-9
0.091

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CS(#N)=O

MAK-UNK-95198336-16
0.077

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N#Cc1cccnc1

MAK-UNK-ca11b4f7-4
0.074

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N#CCF

ABI-SAT-2adc218e-7
0.071

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N#CC1C=NN=S1C(F)(F)F

ABI-SAT-2adc218e-1
0.065

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N#CC(C(F)(F)F)S(=O)(=O)C1CC1

ABI-SAT-e641dd33-5
0.065

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Cc1nc(SCC#N)c2c(C)c(C)sc2n1

MAR-TRE-1c920f6f-40
0.064

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N#CC1CC1

MAK-UNK-95198336-1
0.062

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CC(F)C#N

ABI-SAT-128a7dc3-3
0.062

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CS(=O)(=O)C1=C(Cl)CC(C#N)C1

ABI-SAT-128a7dc3-7
0.061

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N#Cc1ccc(S(=O)(=O)CCn2c(C(F)(F)F)ccc(C(N)=O)c2=O)nc1

UNK-CYC-68f84b31-91
0.061

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

MAK-UNK-6ca90168-17
0.059

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CC1C(C)C1C#N

MAK-UNK-9b4e5ff2-2
0.059

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Cc1cc(C)[n+](C)c(C#N)n1

AAR-RCN-9f0de475-1
0.059

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N#CC12CC1C2

MAK-UNK-95198336-2
0.059

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N#CCC(F)(F)F

ABI-SAT-3cb25904-3
0.056

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N#CC1CC1O

MAK-UNK-9b4e5ff2-4
0.056

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N#CC1C2CC12

MAK-UNK-9b4e5ff2-3
0.056

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N#CC1CCC1

MAK-UNK-9b4e5ff2-6
0.056

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CCNc1ccc(C#N)cn1

AAR-POS-d2a4d1df-5
0.056

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N#Cc1ncc(-c2cnc[nH]2)[nH]1

MAK-UNK-7732b35b-13
0.054

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Cc1nc(SCC#N)c2c3c(sc2n1)CCC3

MAR-TRE-1c920f6f-18
0.054

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N#Cc1nc1=O

MAK-UNK-4b073b5c-6
0.053

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N#CCNS(=O)(=O)c1ccc(Cl)cc1

MAR-TRE-1c920f6f-71
0.053

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N#Cc1ccc2c(n1)S(=O)(=O)N2

ABI-SAT-aa268ad7-5
0.053

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N#CC1CNC1

MAK-UNK-9b4e5ff2-8
0.053

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N#CC1ONO1

MAK-UNK-9b4e5ff2-10
0.053

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N#CC1OCO1

MAK-UNK-9b4e5ff2-11
0.053

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Cc1nc(SCC#N)c2c3c(sc2n1)CCCC3

MAR-TRE-1c920f6f-66
0.053

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CC1CC1C#N

MAK-UNK-9b4e5ff2-1
0.053

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N#CC1CC1F

ABI-SAT-3cb25904-6
0.053

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Cc1ncc(Cc2cnc(C#N)[nH]2)[nH]1

MAK-UNK-7732b35b-11
0.051

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

MAR-TRE-0fda4e82-41
0.051

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

DRV-UNK-7620afc8-1
0.051

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CS(=O)(=O)CC#N

MAK-UNK-95198336-15
0.050

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N#CCC(N)=O

MAK-UNK-4b073b5c-24
0.050

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N#CCS(N)(=O)=O

SAD-SAT-edc8a235-9
0.050

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N#CC1CNO1

MAK-UNK-9b4e5ff2-9
0.050

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N#CCC(O)(F)F

ABI-SAT-128a7dc3-2
0.050

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N#Cc1c(Cl)c1=O

ABI-SAT-f7794817-3
0.050

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CC1C(O)C1C#N

ASH-UNK-e28bb067-1
0.050

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N#CC1=NCC1

ABI-SAT-95eab675-4
0.050

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Nc1cncnc1

AAR-POS-d2a4d1df-18
0.050

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CC(N)CC#N

ABI-SAT-3cb25904-1
0.050

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CC1C(N)C1C#N

ABI-SAT-95eab675-5
0.050

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N#CC1(CS(=O)(=O)NC2Cc3cnccc3NC2=O)CC1

NEE-PAC-882c416c-1
0.049

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N#Cc1cnc2ncnn2c1N

MAR-TRE-6c5ef77a-95
0.049

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N#Cc1ncc(Cc2cnc[nH]2)[nH]1

MAK-UNK-7732b35b-12
0.049

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N#CCN(CC#N)S(=O)(=O)Cc1ccc(Cl)cc1

MAR-TRE-1c920f6f-28
0.049

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N#Cc1c[nH]c2c(O)cc(F)cc12

ABI-SAT-30e287c1-3
0.049

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CC1CC(C#N)C1

ABI-SAT-128a7dc3-1
0.048

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N#CC1C=NC1

MAK-UNK-9b4e5ff2-7
0.048

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C#CCN(CC#N)S(=O)(=O)c1ccccc1

MAK-UNK-be3f299e-4
0.048

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CC(C#N)S(C)(=O)=O

ABI-SAT-e641dd33-1
0.048

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Cc1nc(N(CCC#N)CCC#N)sc1C(C)(C)C

MAR-TRE-0fda4e82-28
0.047

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N#Cc1ccc(CNC(=O)Cc2c[nH]c3ncccc23)nc1

TRY-UNI-1fd04853-12
0.046

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N#Cc1ccc2[nH]c(S(N)(=O)=O)cc2c1

JOH-MSK-1fa17de7-1
0.045

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N#CC(F)C(N)=O

ASH-UNK-e28bb067-2
0.045

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CCc1nc(C)c(C#N)c2cc(OC)c(OC)cc12

MAR-TRE-a3327163-39
0.045

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N#S1=NC=CN1

MAK-UNK-4b073b5c-2
0.045

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N#CC(F)C1CC1

ABI-SAT-128a7dc3-4
0.045

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N#CN1CCN(C(F)(F)c2ccc(Br)s2)CC1

JOH-UNI-27ac80fd-36
0.045

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N#CN1CCN(C(F)(F)N2CCCOCC2)CC1

JOH-UNI-27ac80fd-16
0.044

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COc1cc(C2(C#N)CCCC2)ccc1O

MAR-TRE-14ce9fd6-32
0.044

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O=C(O)c1c[nH]c2c(F)c(F)c(F)cc2c1=O

DEN-EUR-293438d2-2
0.044

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Cn1c(=O)c2cc(C#N)c(N)nc2n(C)c1=O

MAR-TRE-6c5ef77a-72
0.043

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CS(=O)(=O)CCC#N

MAK-UNK-95198336-14
0.043

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Cc1cccc(NC(=O)[C@@H](c2ccccc2)N2Cc3ccccc3C2=O)n1

LON-WEI-b2874fec-17
0.043

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N#Cc1ncccn1

AAR-POS-f650c5f2-3
0.043

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N#CC1=C(CO)S1

ABI-SAT-f7794817-2
0.043

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O=C(O)[C@@H](Cc1ccc(O)cc1)n1cnnn1

MAR-TRE-e86a56b5-39
0.043

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Cc1[nH]sc1C#N

ABI-SAT-27442b71-1
0.043

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N#CCCN(CCC#N)c1nc2c(s1)CCCC2

MAR-TRE-1c920f6f-9
0.043

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

DAV-IMP-59dd6621-9
0.043

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N#CC(=O)N1CCN(Cc2ccsc2)CC1

MAK-UNK-10dfa458-20
0.043

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N#CC(=O)N1CCN(Cc2cccs2)CC1

MAK-UNK-10dfa458-21
0.042

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N#CC(=O)N1CCN(S(=O)(=O)C2=CC[SH]=C2)CC1

MAK-UNK-10dfa458-30
0.042

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N#CC1=NCC1F

ABI-SAT-95eab675-3
0.042

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CC(=O)NCCc1c[nH]c2c(CN3CCN(C(=O)C#N)CC3)cc(F)cc12

NAU-LAT-f723e322-2
0.042

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N#C/N=C(\Nc1ccccc1)Nc1cccnc1

SWA-SYN-59528602-3
0.042

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N#CC12CC3CC(CC(C3)C1)C2

MAK-UNK-be3f299e-8
0.042

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CC1CN(C)CCN1c1ccc(C#N)nc1

JOH-UNI-522b0723-4
0.042

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N#CC(=O)N1CCN(S(=O)(=O)c2ccsc2)CC1

MAK-UNK-10dfa458-46
0.042

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CNC1CC1C#N

MAK-UNK-9b4e5ff2-5
0.042

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COC1CC1C#N

ASH-UNK-e28bb067-6
0.042

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CC(Cl)C(=O)Nc1ncnc2[nH]cnc12

MAK-UNK-f983951f-10
0.042

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N#CCC1C(O)C1F

ABI-SAT-2adc218e-8
0.042

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CS(=O)(=O)C(C#N)C(F)(F)F

ABI-SAT-e641dd33-3
0.042

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Cc1cc2c(SCC#N)ncnc2s1

MAR-TRE-1c920f6f-63
0.042

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CSC1CC1C#N

ASH-UNK-e28bb067-7
0.042

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Cn1cc(C#N)s1

ABI-SAT-95eab675-1
0.042

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N#CC1=NNC1O

ABI-SAT-95eab675-2
0.042

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CCOC(=O)C(Sc1cc(C)nc(N)n1)C(C)=O

MAR-TRE-f5c2d31c-77
0.042

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N#CC(=O)N1CCN(S(=O)(=O)c2cccs2)CC1

MAK-UNK-10dfa458-26
0.041

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N#Cc1ccccc1COc1ccc(C(=O)O)cc1

MAR-TRE-14ce9fd6-63
0.041

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CCC(CC)c1cc(=O)c2ccc(OC)cc2o1

LYN-UNI-c2dd631d-1
0.041

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Cn1c(=O)c2c(ncn2CCCC#N)n(C)c1=O

MAR-TRE-6c5ef77a-41
0.041

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O=C(CCl)N1CCN(S(=O)(=O)C2=CN[SH]=C2)CC1

MAK-UNK-d4768348-2
0.041

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Discussion:

Contributor: Your name - Thu, 17 Mar 2022 08:04:07 +0000