Molecule Details

Molecular Properties
SMILES:
O
MW: 18.01
Fraction sp3: 0.0
HBA: 0
HBD: 0
Rotatable Bonds: 0
TPSA: 31.5
cLogP: -0.82
Covalent Warhead:
Covalent Fragment:

O

NIC-UNK-a1379f79-1
1.000

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N#CCl

MAK-UNK-4b073b5c-9
0.167

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CC#N

MAK-UNK-4b073b5c-7
0.167

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N#CCF

ABI-SAT-2adc218e-7
0.111

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CC(F)C#N

ABI-SAT-128a7dc3-3
0.091

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N#CC1CC1

MAK-UNK-95198336-1
0.091

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CC1C(C)C1C#N

MAK-UNK-9b4e5ff2-2
0.083

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N#CC12CC1C2

MAK-UNK-95198336-2
0.083

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N#CC1CC1O

MAK-UNK-9b4e5ff2-4
0.077

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N#CCC(F)(F)F

ABI-SAT-3cb25904-3
0.077

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N#CC1CCC1

MAK-UNK-9b4e5ff2-6
0.077

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N#CC1C2CC12

MAK-UNK-9b4e5ff2-3
0.077

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N#CC1OCO1

MAK-UNK-9b4e5ff2-11
0.071

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N#CC1CC1F

ABI-SAT-3cb25904-6
0.071

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N#Cc1nc1=O

MAK-UNK-4b073b5c-6
0.071

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N#CC1CNC1

MAK-UNK-9b4e5ff2-8
0.071

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N#CC1ONO1

MAK-UNK-9b4e5ff2-10
0.071

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CC1CC1C#N

MAK-UNK-9b4e5ff2-1
0.071

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N#CCC(N)=O

MAK-UNK-4b073b5c-24
0.067

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CC1C(N)C1C#N

ABI-SAT-95eab675-5
0.067

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N#CC1CNO1

MAK-UNK-9b4e5ff2-9
0.067

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

MAK-UNK-95198336-15
0.067

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N#CCC(O)(F)F

ABI-SAT-128a7dc3-2
0.067

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CC(N)CC#N

ABI-SAT-3cb25904-1
0.067

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

SAD-SAT-edc8a235-9
0.067

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CC1C(O)C1C#N

ASH-UNK-e28bb067-1
0.067

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N#CC1=NCC1

ABI-SAT-95eab675-4
0.067

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N#Cc1c(Cl)c1=O

ABI-SAT-f7794817-3
0.067

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N#CC1C=NC1

MAK-UNK-9b4e5ff2-7
0.062

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

ABI-SAT-e641dd33-1
0.062

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N#Cc1cs[nH]1

ABI-SAT-f7794817-1
0.062

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CC1CC(C#N)C1

ABI-SAT-128a7dc3-1
0.062

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N#CC(F)C1CC1

ABI-SAT-128a7dc3-4
0.059

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

ASH-UNK-e28bb067-2
0.059

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N#Cc1ncccn1

AAR-POS-f650c5f2-3
0.056

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Cc1[nH]sc1C#N

ABI-SAT-27442b71-1
0.056

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N#CC1=C(CO)S1

ABI-SAT-f7794817-2
0.056

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

MAK-UNK-95198336-14
0.056

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N#CC1=NCC1F

ABI-SAT-95eab675-3
0.053

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N#CCC1C(O)C1F

ABI-SAT-2adc218e-8
0.053

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N#CC1=NNC1O

ABI-SAT-95eab675-2
0.053

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CNC1CC1C#N

MAK-UNK-9b4e5ff2-5
0.053

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

ABI-SAT-e641dd33-3
0.053

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Cn1cc(C#N)s1

ABI-SAT-95eab675-1
0.053

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CSC1CC1C#N

ASH-UNK-e28bb067-7
0.053

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N#CC12CC3CC(CC(C3)C1)C2

MAK-UNK-be3f299e-8
0.053

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COC1CC1C#N

ASH-UNK-e28bb067-6
0.053

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N#CC1C2C1C2C(F)(F)F

ABI-SAT-2adc218e-4
0.050

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CC1C(C#N)C1C(F)(F)F

ABI-SAT-3cb25904-4
0.050

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

ABI-SAT-e641dd33-2
0.050

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N#CCC1C=CC=C1

AHN-ATE-25a8153f-1
0.050

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N#CC1C(F)C1CN

ABI-SAT-128a7dc3-5
0.050

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N#CC1C(F)C1CO

ABI-SAT-f7794817-4
0.050

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

MAK-UNK-95198336-17
0.048

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N#Cc1ncc[nH]1

AAR-POS-f650c5f2-2
0.048

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N#CC1CC1C(O)(F)F

ABI-SAT-128a7dc3-8
0.048

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CC1C(C#N)C1S(C)(=O)=O

ABI-SAT-3cb25904-5
0.048

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CS(=O)(=O)C1CC1C#N

MAK-UNK-95198336-13
0.048

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N#Cc1nncs1

MAK-UNK-987948f6-14
0.048

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

ABI-SAT-2adc218e-9
0.048

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

MAR-TRE-6c5ef77a-6
0.048

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Cc1nnc(C#N)s1

ABI-SAT-aa268ad7-11
0.048

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N#Cc1ncc(Br)cn1

AAR-RCN-98de6bc7-1
0.045

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N#Cc1ncc(F)cn1

AAR-RCN-ec065b93-1
0.045

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N#Cc1ncc(O)cn1

MAK-UNK-ed378e62-4
0.045

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N#Cc1ncc(F)s1

ABI-SAT-aa268ad7-10
0.045

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N#Cc1ncc(Cl)cn1

AAR-RCN-934be69e-1
0.045

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Cc1cc(C)nc(C#N)n1

AAR-RCN-8752a6eb-1
0.045

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N#CC1C=CC=CS1

SAD-SAT-edc8a235-4
0.045

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

ABI-SAT-2adc218e-5
0.045

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Cc1cnc(C#N)nc1

MAK-UNK-ed378e62-2
0.045

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Cc1cnc(C#N)[nH]1

MAK-UNK-7732b35b-1
0.043

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N#Cc1nc(O)c[nH]1

MAK-UNK-7732b35b-3
0.043

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CS(=O)(=O)C1CC(C#N)C1

MAK-UNK-95198336-12
0.043

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N#CC1CNC(=O)C1

SAD-SAT-edc8a235-2
0.043

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N#Cc1cccnc1

MAK-UNK-ca11b4f7-4
0.043

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N#CC1(O)CC2CCC1C2

MAK-UNK-be3f299e-11
0.042

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COc1cc(OC)nc(C#N)n1

AAR-RCN-748c104b-1
0.040

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COc1cnc(C#N)nc1

MAK-UNK-ed378e62-6
0.040

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COc1cnc(C#N)nc1

AAR-RCN-9c8a34f0-1
0.040

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CSc1cnc(C#N)nc1

MAK-UNK-ed378e62-8
0.040

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N#Cc1nccc(Cl)n1

AAR-RCN-37d0aa00-1
0.040

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N#CC1CC(C(F)(F)F)C1O

ABI-SAT-2adc218e-10
0.040

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CNc1cnc(C#N)nc1

MAK-UNK-ed378e62-10
0.040

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N#CCn1ccn(CC#N)c1=[Au+]Cl

MAR-TRE-d3c2bf0e-72
0.038

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N#Cc1nccc(O)n1

MAK-UNK-ed378e62-3
0.038

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N#CCC1(O)CCOCC1

MAK-UNK-be3f299e-9
0.038

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N#C[C@@H](N)C1CCOCC1

MAK-UNK-be3f299e-3
0.038

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N#CCC(=O)NC1CC1

SAD-SAT-edc8a235-5
0.038

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CC(C)(C#N)N1CCOCC1

MAK-UNK-be3f299e-7
0.038

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Cc1ccnc(C#N)n1

MAK-UNK-ed378e62-1
0.038

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N#CCC1CCS(=O)(=O)C1

MAR-TRE-14ce9fd6-99
0.037

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COc1c[nH]c(C#N)n1

MAK-UNK-7732b35b-5
0.037

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O=C(CCl)N1CCSC1

MAK-UNK-4b073b5c-17
0.037

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

ABI-SAT-e641dd33-5
0.037

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N#CC1=C(C=S)N=NC1=O

ABI-SAT-897caeb8-1
0.037

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CNc1c[nH]c(C#N)n1

MAK-UNK-7732b35b-9
0.037

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CSc1c[nH]c(C#N)n1

MAK-UNK-7732b35b-7
0.037

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N#CC(N)C1CCOC1

MAK-UNK-be3f299e-10
0.037

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

ABI-SAT-2adc218e-1
0.037

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