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Jasen preklop med dedupliciranimi compounds in posameznimi samples.
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12 results for Pattern / motif query
Pattern / motif 12 results DB fairmol
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Query interpretation
Pattern registry Vnos: thiol Thiol
ID 98 DB fairmol
2D structure

Z56802793

ID 98

C[n+]1c(S)n[nH]c1CSc1[nH+]c2ccccc2s1

Formula: C11H12N4S3+2

MW: 296.45 | LogP: 1.84

TPSA: 46.70

Patterns:

Thiol
Detail
ID 1160 DB fairmol
2D structure

OHD_TC1_88

ID 1160

Sc1nnc(CCc2ccc3c(c2)OCO3)n1C1CCCCC1

Formula: C17H21N3O2S

MW: 331.44 | LogP: 3.59

TPSA: 49.17

Patterns:

Thiol
Detail
ID 1467 DB fairmol
2D structure

NMT-TY0116

ID 1467

O=c1[nH]c(S)nc2n[nH]nc12

Formula: C4H3N5OS

MW: 169.17 | LogP: -0.67

TPSA: 87.32

Patterns:

Thiol
Detail
ID 1574 DB fairmol
2D structure

ulfkktlib_2902

ID 1574

Sc1nc2ccccc2nc1Cl

Formula: C8H5ClN2S

MW: 196.66 | LogP: 2.57

TPSA: 25.78

Patterns:

Thiol
Detail
ID 1690 DB fairmol
2D structure

NMT-TY0180

ID 1690

[H]/N=C1/N[C@@H](S)[C@@H](N)C(=O)/C1=N\C(=O)c1ccccc1

Formula: C12H12N4O2S

MW: 276.32 | LogP: 0.00

TPSA: 108.40

Patterns:

Thiol
Detail
ID 2143 DB fairmol
2D structure

ulfkktlib_3177

ID 2143

S=c1[nH]nc(S)c2c1nnn2-c1ccccc1

Formula: C10H7N5S2

MW: 261.33 | LogP: 2.16

TPSA: 59.39

Patterns:

Thiol
Detail
ID 2646 DB fairmol
2D structure

ulfkktlib_1371

ID 2646

CCOC(=O)[C@H](CS)N/C=C1\C(=O)CN(C(=O)CNC(=O)OCc2ccccc2)C1=O

Formula: C20H23N3O7S

MW: 449.49 | LogP: 0.19

TPSA: 131.11

Patterns:

Thiol
Detail
ID 3228 DB fairmol
2D structure

MK70

ID 3228

COc1ccc(-c2cnnn2CCCCC[C@@H](S)CCS)cc1OC

Formula: C18H27N3O2S2

MW: 381.57 | LogP: 4.14

TPSA: 49.17

Patterns:

Thiol
Detail
ID 3928 DB fairmol
2D structure

MK69

ID 3928

COc1ccc(Cn2nnnc2CCCCC[C@@H](S)CCS)cc1OC

Formula: C18H28N4O2S2

MW: 396.58 | LogP: 3.46

TPSA: 62.06

Patterns:

Thiol
Detail
ID 4096 DB fairmol
2D structure

ulfkktlib_3513

ID 4096

Nn1c(S)ccc1-c1ccncc1

Formula: C9H9N3S

MW: 191.26 | LogP: 1.55

TPSA: 43.84

Patterns:

Thiol
Detail
ID 4518 DB fairmol
2D structure

Z56845221

ID 4518

CC[n+]1c(S)n[nH]c1CSc1[nH+]c2ccccc2s1

Formula: C12H14N4S3+2

MW: 310.47 | LogP: 2.33

TPSA: 46.70

Patterns:

Thiol
Detail
ID 5225 DB fairmol
2D structure

NMT-TY0180

ID 5225

[H]/N=C1\N[C@@H](S)[C@H](N)C(=O)\C1=N/C(=O)c1ccccc1

Formula: C12H12N4O2S

MW: 276.32 | LogP: 0.00

TPSA: 108.40

Patterns:

Thiol
Detail