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KB_Leish_45
Cc1nc2c(-c3ncn[nH]3)cc(NC(=O)Cc3ccccc3)cn2c1C
Formula: C19H18N6O
MW: 346.39 | LogP: 2.92
TPSA: 87.97
Patterns:
Z1939360435
CCOC(=O)c1cnc2ccc(-c3cncc(NS(=O)(=O)c4ccccc4)c3)cn12
Formula: C21H18N4O4S
MW: 422.47 | LogP: 3.37
TPSA: 102.66
Patterns:
Z226978722
Cc1nc2c3ccccc3nc(SCc3cn4ccccc4[nH+]3)n2n1
Formula: C18H15N6S+
MW: 347.43 | LogP: 2.95
TPSA: 61.63
Patterns:
KB_Leish_45
Cc1[nH+]c2c(-c3nc[nH]n3)cc(NC(=O)Cc3ccccc3)cn2c1C
Formula: C19H19N6O+
MW: 347.40 | LogP: 2.34
TPSA: 89.22
Patterns:
OHD_TC1_96
O=[N+](O)c1c(CS(=O)(=O)c2ccccc2)nc2c(Sc3ccc(Br)cc3)cc(Cl)cn12
Formula: C20H14BrClN3O4S2+
MW: 539.84 | LogP: 5.67
TPSA: 91.75
Patterns:
OHD_Leishmania_230
O=[N+](O)c1c(CS(=O)(=O)c2ccc(OC(F)(F)F)cc2)nc2c(S[C@@H]3C=CC(Cl)=CC3)cc(Cl)cn12
Formula: C21H15Cl2F3N3O5S2+
MW: 581.40 | LogP: 6.20
TPSA: 100.98
Patterns:
Z16042309
Nn1cc(-c2ccccc2)nc1SCc1cn2cc(Cl)ccc2n1
Formula: C17H14ClN5S
MW: 355.85 | LogP: 3.86
TPSA: 61.14
Patterns:
Z16042352
Nn1cc(-c2ccccc2)nc1SCc1cn2ccccc2n1
Formula: C17H15N5S
MW: 321.41 | LogP: 3.20
TPSA: 61.14
Patterns:
Z56776202
Cc1nc2ccccn2c1-c1csc(Nc2cccc(O)c2)n1
Formula: C17H14N4OS
MW: 322.39 | LogP: 4.22
TPSA: 62.45
Patterns:
Z226978722
Cc1nc2c3ccccc3nc(SCc3cn4ccccc4n3)n2n1
Formula: C18H14N6S
MW: 346.42 | LogP: 3.53
TPSA: 60.38
Patterns:
Z56880482
Cc1cccc2nc(COc3ccc4ccccc4c3Br)cn12
Formula: C19H15BrN2O
MW: 367.25 | LogP: 5.14
TPSA: 26.53
Patterns:
ulfkktlib_2310
O=C(NCc1ccccc1)c1cn2cccc(OCc3ccccc3)c2[nH+]1
Formula: C22H20N3O2+
MW: 358.42 | LogP: 3.26
TPSA: 56.88
Patterns:
ulfkktlib_2298
COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1cn2cccc(O)c2[nH+]1
Formula: C20H19N4O4+
MW: 379.40 | LogP: 1.45
TPSA: 109.97
Patterns:
ulfkktlib_2301
NNC(=O)c1cn2cccc(OCc3ccccc3)c2n1
Formula: C15H14N4O2
MW: 282.30 | LogP: 1.52
TPSA: 81.65
Patterns:
Z44915084
Cc1nc2ccccn2c1C(=O)N/N=C\c1ccc([N+](=O)O)o1
Formula: C14H12N5O4+
MW: 314.28 | LogP: 1.80
TPSA: 112.21
Patterns:
ulfkktlib_2309
O=C(NCc1ccccc1)c1cn2cccc(O)c2[nH+]1
Formula: C15H14N3O2+
MW: 268.30 | LogP: 1.39
TPSA: 67.88
Patterns:
ulfkktlib_2307
O=C(NCCCO)c1cn2cccc(OCc3ccccc3)c2[nH+]1
Formula: C18H20N3O3+
MW: 326.38 | LogP: 1.44
TPSA: 77.11
Patterns:
Z57009571
COc1ccc(-c2cc3[nH+]c4ccccc4n3c(N)c2C#N)cc1
Formula: C19H15N4O+
MW: 315.36 | LogP: 3.04
TPSA: 77.59
Patterns:
ulfkktlib_2308
COC(=O)CNC(=O)c1cn2cccc(O)c2[nH+]1
Formula: C11H12N3O4+
MW: 250.23 | LogP: -0.64
TPSA: 94.18
Patterns:
Z16042352
Nn1cc(-c2ccccc2)nc1SCc1cn2ccccc2[nH+]1
Formula: C17H16N5S+
MW: 322.42 | LogP: 2.62
TPSA: 62.39
Patterns: