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Jasen preklop med dedupliciranimi compounds in posameznimi samples.
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2388 results for Pattern / motif query
Pattern / motif 2388 results DB fairmol
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Query interpretation
Pattern registry Vnos: secondary_amine Secondary amine
ID 2 DB fairmol
2D structure

Z20253414

ID 2

Cn1c(SCC(=O)NC(=O)NCc2ccco2)nnc1-c1ccccc1

Formula: C17H17N5O3S

MW: 371.42 | LogP: 2.19

TPSA: 102.05

Patterns:

Secondary amine
Detail
ID 3 DB fairmol
2D structure

Z19597181

ID 3

Cc1ccc(-c2nnc(SCC(=O)NC(=O)Nc3ccc(C)cc3C)n2N)cc1

Formula: C20H22N6O2S

MW: 410.50 | LogP: 3.02

TPSA: 114.93

Patterns:

Secondary amine
Detail
ID 7 DB fairmol
2D structure

OSA_Lib_276

ID 7

CN[C@]12C[NH2+]C[C@H]([C@@H](c3ccccc3)C1)[C@@H](c1ccccc1)C2

Formula: C21H27N2+

MW: 307.46 | LogP: 2.50

TPSA: 28.64

Patterns:

Secondary amine
Detail
ID 8 DB fairmol
2D structure

Z46109754

ID 8

Cc1cccc(/C=C\C(=O)c2ccc(NC3=[NH+]CCCS3)cc2)c1

Formula: C20H21N2OS+

MW: 337.47 | LogP: 2.88

TPSA: 43.07

Patterns:

Secondary amine
Detail
ID 9 DB fairmol
2D structure

Z24314037

ID 9

Cn1c(SCC(=O)NCc2ccc3c(c2)OCO3)nnc1[C@H]1COc2ccccc2O1

Formula: C21H20N4O5S

MW: 440.48 | LogP: 2.46

TPSA: 96.73

Patterns:

Secondary amine
Detail
ID 11 DB fairmol
2D structure

KB_chagas_114

ID 11

CS(=O)(=O)c1ccc(CC(=O)Nc2nc(-c3ccc(Cl)s3)cs2)cc1

Formula: C16H13ClN2O3S3

MW: 412.95 | LogP: 4.11

TPSA: 76.13

Patterns:

Secondary amine
Detail
ID 12 DB fairmol
2D structure

Z45901653

ID 12

O=S(=O)(c1ccc(Br)cc1Cl)N1CCN(C(=S)NCc2ccccc2)CC1

Formula: C18H19BrClN3O2S2

MW: 488.86 | LogP: 3.48

TPSA: 52.65

Patterns:

Secondary amine
Detail
ID 13 DB fairmol
2D structure

Z235511374

ID 13

Cc1cc2c(SCC(=O)Nc3cccc(O)c3)ncnc2s1

Formula: C15H13N3O2S2

MW: 331.42 | LogP: 3.44

TPSA: 75.11

Patterns:

Secondary amine
Detail
ID 15 DB fairmol
2D structure

NMT-TY0601

ID 15

CC(=O)Nc1ccc(S(=O)(=O)Nc2c(N)[nH]c(SCc3ccccc3)nc2=O)cc1

Formula: C19H19N5O4S2

MW: 445.53 | LogP: 2.40

TPSA: 147.04

Patterns:

Secondary amine
Detail
ID 19 DB fairmol
2D structure

KB_HAT_186

ID 19

O=c1[nH]c(NCCC[NH2+]Cc2cc(Br)cc(Br)c2)nc2ccsc12

Formula: C16H17Br2N4OS+

MW: 473.21 | LogP: 3.08

TPSA: 74.39

Patterns:

Secondary amine
Detail
ID 20 DB fairmol
2D structure

Z2940609369

ID 20

Oc1ccc(C[C@@H]2NCCc3cc(O)c(O)cc32)cc1

Formula: C16H17NO3

MW: 271.32 | LogP: 2.23

TPSA: 72.72

Patterns:

Secondary amine
Detail
ID 27 DB fairmol
2D structure

Z1889837352

ID 27

c1cc(CN2CCC[NH2+]CCNCCC[NH2+]CC2)ccc1CN1CCCNCCNCCCNCC1

Formula: C28H56N8+2

MW: 504.81 | LogP: -1.64

TPSA: 87.82

Patterns:

Secondary amine
Detail
ID 28 DB fairmol
2D structure

Z56784505

ID 28

O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N/N=C\c1ccc(Br)cc1)c1cccs1

Formula: C23H19BrN4O2S

MW: 495.40 | LogP: 4.48

TPSA: 86.35

Patterns:

Secondary amine
Detail
ID 29 DB fairmol
2D structure

NMT-TY0558

ID 29

CC(=O)Nc1ccc(S(=O)(=O)Nc2c(O)[nH]c(N)nc2=O)cc1

Formula: C12H13N5O5S

MW: 339.33 | LogP: -0.18

TPSA: 167.27

Patterns:

Secondary amine
Detail
ID 30 DB fairmol
2D structure

KB_chagas_205

ID 30

O=C(CSc1ccc(-c2ccccn2)nn1)Nc1ccc(Cl)cc1

Formula: C17H13ClN4OS

MW: 356.84 | LogP: 3.92

TPSA: 67.77

Patterns:

Secondary amine
Detail
ID 31 DB fairmol
2D structure

OHD_TB2022_44

ID 31

Nc1nc(N)c2cc(CNc3cc(Cl)ccc3Cl)ccc2[nH+]1

Formula: C15H14Cl2N5+

MW: 335.22 | LogP: 3.13

TPSA: 91.10

Patterns:

Secondary amine
Detail
ID 33 DB fairmol
2D structure

OHD_TbNat_160

ID 33

Cc1cc(C)cc(NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2Cc3ccccc3C[NH2+]2)c1

Formula: C29H31N4O2+

MW: 467.59 | LogP: 3.14

TPSA: 90.60

Patterns:

Secondary amine
Detail
ID 37 DB fairmol
2D structure

OHD_Leishmania_3

ID 37

Nc1ccc(NCC[C@@H]2CCC[N@H+]3CCCC[C@H]23)c2c(=O)c3ccccc3sc12

Formula: C24H30N3OS+

MW: 408.59 | LogP: 3.65

TPSA: 59.56

Patterns:

Secondary amine
Detail
ID 50 DB fairmol
2D structure

Z24181579

ID 50

C=CCn1c(SCC(=O)NCc2ccc3c(c2)OCO3)nnc1[C@@H]1COc2ccccc2O1

Formula: C23H22N4O5S

MW: 466.52 | LogP: 3.11

TPSA: 96.73

Patterns:

Secondary amine
Detail
ID 53 DB fairmol
2D structure

KB_Leish_45

ID 53

Cc1nc2c(-c3ncn[nH]3)cc(NC(=O)Cc3ccccc3)cn2c1C

Formula: C19H18N6O

MW: 346.39 | LogP: 2.92

TPSA: 87.97

Patterns:

Secondary amine
Detail
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