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Regex Pattern / motif 187 results

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187 results for Pattern / motif query

Cards

Pattern / motif 187 results DB fairmol

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Query interpretation

Pattern registry Vnos: nitrile Nitrile

Select ID 23 DB fairmol

ulfkktlib_975

ID 23

N#Cc1ccc(-c2ccsc2-c2cc3ccccc3c[nH+]2)cc1

Formula: C20H13N2S+

MW: 313.41 | LogP: 4.92

TPSA: 37.93

Patterns:

Nitrile

Detail

Select ID 24 DB fairmol

OHD_ACDS_29

ID 24

N#Cc1ccc2[nH]cc(C(C[NH3+])c3c[nH]c4ccc(C#N)cc34)c2c1

Formula: C20H16N5+

MW: 326.38 | LogP: 2.77

TPSA: 106.80

Patterns:

Nitrile

Detail

Select ID 77 DB fairmol

Z55700194

ID 77

N#Cc1c(N)n(CCc2ccc(Cl)cc2Cl)c2nc3ccccc3nc12

Formula: C19H13Cl2N5

MW: 382.25 | LogP: 4.59

TPSA: 80.52

Patterns:

Nitrile

Detail

Select ID 108 DB fairmol

KB_HAT_25

ID 108

Cc1ccc(S(=O)(=O)Nc2ccc(C[NH+]3CCN(C(=O)c4cccc(C#N)c4)CC3)cc2)cc1

Formula: C26H27N4O3S+

MW: 475.59 | LogP: 2.21

TPSA: 94.71

Patterns:

Nitrile

Detail

Select ID 161 DB fairmol

Z44349777

ID 161

COc1ccc(/C=C(/C#N)C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1OC

Formula: C18H17N3O5S

MW: 387.42 | LogP: 1.90

TPSA: 131.51

Patterns:

Nitrile

Detail

Select ID 164 DB fairmol

Z1157834224

ID 164

N#CCSc1nc2ccccc2c2nc(CCc3c[nH]c4ccccc34)nn12

Formula: C21H16N6S

MW: 384.47 | LogP: 4.16

TPSA: 82.66

Patterns:

Nitrile

Detail

Select ID 198 DB fairmol

KB_HAT_38

ID 198

N#Cc1ccc(C(=O)Nc2cccc(-c3cccc(CN4CCC(O)CC4)c3)c2)cc1

Formula: C26H25N3O2

MW: 411.51 | LogP: 4.43

TPSA: 76.36

Patterns:

Nitrile

Detail

Select ID 204 DB fairmol

Z26548007

ID 204

N#Cc1cccc(NC(=O)CSc2ccc3c4c(cccc24)C(=O)c2ccccc2-3)c1

Formula: C26H16N2O2S

MW: 420.49 | LogP: 5.65

TPSA: 69.96

Patterns:

Nitrile

Detail

Select ID 218 DB fairmol

OHD_TB2022_23

ID 218

N#C[C@H](CCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1F

Formula: C26H24FN3O2

MW: 429.50 | LogP: 3.81

TPSA: 81.99

Patterns:

Nitrile

Detail

Select ID 227 DB fairmol

KB_Leish_41

ID 227

N#Cc1cc(-c2ccnc(Nc3cccc(C[NH+]4CCOCC4)c3)n2)ccc1NCC[NH3+]

Formula: C24H29N7O+2

MW: 431.54 | LogP: 0.83

TPSA: 114.94

Patterns:

Nitrile

Detail

Select ID 244 DB fairmol

OHD_TC1_235

ID 244

COc1ccc(C2=NN([C@H]3CC[N@@H+](C(C)C)CC3)C(=O)C2(C)C)cc1-c1cccc(C#N)c1

Formula: C27H33N4O2+

MW: 445.59 | LogP: 3.26

TPSA: 70.13

Patterns:

Nitrile

Detail

Select ID 285 DB fairmol

Z237995644

ID 285

N#Cc1ccccc1-c1ccc(CSc2nnc(-c3ccc4c(c3)OCO4)o2)cc1

Formula: C23H15N3O3S

MW: 413.46 | LogP: 5.30

TPSA: 81.17

Patterns:

Nitrile

Detail

Select ID 357 DB fairmol

Z92330171

ID 357

CCCCn1nnnc1CSc1nc(C)cc(C)c1C#N

Formula: C14H18N6S

MW: 302.41 | LogP: 2.65

TPSA: 80.28

Patterns:

Nitrile

Detail

Select ID 387 DB fairmol

KB_Leish_33

ID 387

N#Cc1cccc(Nc2nccc(N3CCC(NS(=O)(=O)c4cccc(C#N)c4)CC3)n2)c1

Formula: C23H21N7O2S

MW: 459.54 | LogP: 2.91

TPSA: 134.80

Patterns:

Nitrile

Detail

Select ID 400 DB fairmol

KB_Leish_40

ID 400

CN(C)Cc1cccc(Nc2nccc(-c3ccc(NCC[NH3+])c(C#N)c3)n2)c1

Formula: C22H26N7+

MW: 388.50 | LogP: 2.47

TPSA: 104.51

Patterns:

Nitrile

Detail

Select ID 420 DB fairmol

Z46080221

ID 420

N#C/C(=C/c1ccc(-c2ccccc2Cl)o1)C(=O)Nc1cccc2ncccc12

Formula: C23H14ClN3O2

MW: 399.84 | LogP: 5.69

TPSA: 78.92

Patterns:

Nitrile

Detail

Select ID 422 DB fairmol

KB_HAT_96

ID 422

N#Cc1cccc(Cc2cc(Nc3cc(C4CC4)n[nH]3)nc(N3CC[C@H]3C(N)=O)n2)c1

Formula: C22H22N8O

MW: 414.47 | LogP: 2.35

TPSA: 136.61

Patterns:

Nitrile

Detail

Select ID 448 DB fairmol

OHD_Leishmania_493

ID 448

N#CC1=CC2(c3ccccc3Nc3ccccc32)N(/N=C/c2ccc(F)cc2)C1=O

Formula: C24H15FN4O

MW: 394.41 | LogP: 4.45

TPSA: 68.49

Patterns:

Nitrile

Detail

Select ID 452 DB fairmol

OHD_Leishmania_494

ID 452

N#CC1=CC2(c3ccccc3Nc3ccccc32)N(/N=C\c2ccc(Cl)cc2Cl)C1=O

Formula: C24H14Cl2N4O

MW: 445.31 | LogP: 5.62

TPSA: 68.49

Patterns:

Nitrile

Detail

Select ID 461 DB fairmol

Z2216296999

ID 461

Cn1cc(C#N)cc1-c1c2c(=O)n(C)c(=O)n(CC3CC3)c2nn1Cc1ccnc2ccc(Cl)cc12

Formula: C26H22ClN7O2

MW: 499.96 | LogP: 3.43

TPSA: 103.43

Patterns:

Nitrile

Detail

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