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Z29514151
Cc1ccc2c(CC(=O)N3CCN(S(=O)(=O)c4ccc5c(c4)OCCO5)CC3)coc2c1
Formula: C23H24N2O6S
MW: 456.52 | LogP: 2.59
TPSA: 89.29
Patterns:
KB_Leish_39
CC[N@@H+](Cc1nc2ccc(C(=O)N3CCN(c4ncccn4)CC3)cc2[nH]1)[C@H]1CCCc2cccnc21
Formula: C28H33N8O+
MW: 497.63 | LogP: 2.19
TPSA: 95.34
Patterns:
OHD_Leishmania_480
O=C(c1cccnc1)N1N=C(c2cccc(NS(=O)(=O)c3cc(Cl)ccc3Cl)c2)C[C@@H]1c1cccnc1
Formula: C26H19Cl2N5O3S
MW: 552.44 | LogP: 5.58
TPSA: 104.62
Patterns:
OHD_Leishmania_257
C[NH2+]CCNC(=O)CN1C(=O)Cc2c([nH]c3ccc(Cl)cc23)-c2ccc(Cl)cc21
Formula: C21H21Cl2N4O2+
MW: 432.33 | LogP: 2.34
TPSA: 81.81
Patterns:
OHD_TC1_194
COc1ccc(C2=NN(C3CCN(S(=O)(=O)c4cccc5cccnc45)CC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OC
Formula: C30H32N4O5S
MW: 560.68 | LogP: 4.23
TPSA: 101.40
Patterns:
Z56811592
CN(C)c1ccc(/C=C2\SC(=O)N(CCc3nnc(N)s3)C2=O)cc1
Formula: C16H17N5O2S2
MW: 375.48 | LogP: 2.47
TPSA: 92.42
Patterns:
Z31287542
O=C1/C(=C\N/N=C(\O)[C@H]2COc3ccccc3O2)c2ccccc2C(=O)N1c1ccccc1Cl
Formula: C25H18ClN3O5
MW: 475.89 | LogP: 4.17
TPSA: 100.46
Patterns:
ulfkktlib_901
O=C(CNC(=O)c1ccccc1)N/C=C1\SC(=S)NC1=O
Formula: C13H11N3O3S2
MW: 321.38 | LogP: 0.52
TPSA: 87.30
Patterns:
Z166606608
O=C1CCC(=O)N1c1cc(Cc2[nH+]nc(O)c3ccccc23)ccc1F
Formula: C19H15FN3O3+
MW: 352.35 | LogP: 2.14
TPSA: 84.64
Patterns:
Z28652141
O=C(Nc1nnc(SCc2ccc(F)cc2)s1)c1ccc2c(c1)C(=O)N(c1ccccc1Cl)C2=O
Formula: C24H14ClFN4O3S2
MW: 524.99 | LogP: 5.68
TPSA: 92.26
Patterns:
MK15
Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(C(=O)NCC[NH+]1CCN(C(=O)/C=C/c3ccc(O)c(O)c3)CC1)O2
Formula: C29H38N3O6+
MW: 524.64 | LogP: 1.37
TPSA: 123.77
Patterns:
ulfkktlib_2320
O=C(N[C@@H]1CN(/C=C2\C(=O)N[C@@H](Cc3ccccc3)C2=O)NC1=O)OCc1ccccc1
Formula: C23H22N4O5
MW: 434.45 | LogP: 0.82
TPSA: 116.84
Patterns:
KB_chagas_167
CNc1cc(C)[nH+]c([C@@H]2CN(C(=O)c3n[nH]c4ccccc34)CCO2)c1
Formula: C19H22N5O2+
MW: 352.42 | LogP: 1.94
TPSA: 84.39
Patterns:
ulfkktlib_3457
O=C(NCCCO)[C@@H]1C[C@H](NS(=O)(=O)c2ccccc2)C(=O)N1
Formula: C14H19N3O5S
MW: 341.39 | LogP: -1.28
TPSA: 124.60
Patterns:
Z432415022
Cc1nn2c(N3CCN(C(=O)c4ccco4)CC3)cc(C(C)(C)C)nc2c1-c1ccc(Cl)cc1
Formula: C26H28ClN5O2
MW: 478.00 | LogP: 5.21
TPSA: 66.88
Patterns:
OHD_DCM_44
O=C1c2cccc3c(N4CCNCC4)ccc(c23)C(=O)N1c1ccc2c(c1)OCCOCCOCCOCCO2
Formula: C30H33N3O7
MW: 547.61 | LogP: 2.87
TPSA: 98.80
Patterns: