@COMMENT
LIGANDBOX_ID = KSH2210-02215883-01
SOURCE = Kishida2210
IDNUMBER = S454-0728
SALTDATA = -
SUPPLIER = ChemDiv
SOURCE_ID = KS151-4306821
LIB = 1
MOLECULAR_FORMULA = C17H19N7O2
MOLECULAR_WEIGHT = 353.386
MOLECULAR_CHARGE = 0
NUM_OF_DONOR = 1
NUM_OF_ACCEPTOR = 6
NUM_OF_CHIRAL_ATOMS = 0
TPSA = 105.7300
HOMO = -9.3852
LUMO = -0.7296
mLOGS = -3.627
mLOGD = 2.186
mLOGPA = -5.524
@MOLECULE
KSH2210-02215883-01
45 49 0 0 0
SMALL
MOPAC_AM1BCC
@ATOM
1 C1 2.2620 -0.7500 0.3400 C.ar 1 LGD 0.1821
2 N1 4.5670 -1.0420 0.8100 N.ar 1 LGD -0.6612
3 C2 3.6450 -0.7350 -0.0570 C.ar 1 LGD 0.5018
4 N2 0.4760 -0.9550 1.4710 N.ar 1 LGD -0.1782
5 N3 1.7840 -1.0530 1.5760 N.ar 1 LGD -0.2641
6 N4 0.1770 -0.5940 0.1670 N.ar 1 LGD 0.0607
7 C3 5.6800 -0.9330 0.0350 C.ar 1 LGD 0.5866
8 C4 1.3250 -0.4490 -0.5850 C.ar 1 LGD -0.1618
9 N5 5.4950 -0.5770 -1.2310 N.ar 1 LGD -0.3643
10 C5 -5.0330 0.3680 -1.7720 C.2 1 LGD 0.7318
11 O1 4.0660 -0.4360 -1.3160 O.co2 1 LGD -0.1641
12 N6 -3.6460 0.1850 -1.6470 N.am 1 LGD -0.5348
13 C6 6.9980 -1.2050 0.6470 C.3 1 LGD -0.1729
14 C7 -5.6400 1.5700 -1.1270 C.ar 1 LGD -0.1857
15 C8 7.2650 -2.5370 1.3030 C.3 1 LGD -0.1135
16 C9 7.9370 -2.1940 0.0020 C.3 1 LGD -0.1135
17 N7 -5.0530 2.4460 -0.2100 N.ar 1 LGD -0.1871
18 C10 -1.2190 -0.4260 -0.2710 C.3 1 LGD 0.0575
19 C11 -1.5590 -1.2670 -1.5300 C.3 1 LGD -0.1015
20 C12 -1.6140 1.0690 -0.4650 C.3 1 LGD -0.1015
21 C13 -2.6340 1.2700 -1.6140 C.3 1 LGD 0.1084
22 C14 -3.0730 -1.1700 -1.8630 C.3 1 LGD 0.1084
23 O2 -5.7300 -0.4520 -2.3460 O.2 1 LGD -0.5604
24 C15 -6.9510 1.9540 -1.2320 C.ar 1 LGD -0.1190
25 C16 -5.9790 3.3960 0.2130 C.ar 1 LGD -0.1213
26 C17 -7.1550 3.0880 -0.4160 C.ar 1 LGD -0.2122
27 H1 1.3570 -0.1730 -1.6310 H 1 LGD 0.2107
28 H2 7.4450 -0.3280 1.1080 H 1 LGD 0.1042
29 H3 7.8760 -2.5430 2.2020 H 1 LGD 0.0802
30 H4 6.4780 -3.2870 1.2800 H 1 LGD 0.0802
31 H5 7.5980 -2.7130 -0.8920 H 1 LGD 0.0802
32 H6 9.0000 -1.9700 0.0250 H 1 LGD 0.0802
33 H7 -4.0950 2.3900 0.1060 H 1 LGD 0.2929
34 H8 -1.8580 -0.8170 0.5330 H 1 LGD 0.0966
35 H9 -0.9710 -0.9080 -2.3840 H 1 LGD 0.0593
36 H10 -1.2850 -2.3170 -1.3720 H 1 LGD 0.0593
37 H11 -2.0380 1.4480 0.4740 H 1 LGD 0.0593
38 H12 -0.7250 1.6770 -0.6760 H 1 LGD 0.0593
39 H13 -2.0870 1.2400 -2.5650 H 1 LGD 0.0561
40 H14 -3.0870 2.2640 -1.5680 H 1 LGD 0.0561
41 H15 -3.2390 -1.4740 -2.9040 H 1 LGD 0.0561
42 H16 -3.6160 -1.8730 -1.2180 H 1 LGD 0.0561
43 H17 -7.7110 1.4710 -1.8370 H 1 LGD 0.1657
44 H18 -5.7330 4.1800 0.9170 H 1 LGD 0.1732
45 H19 -8.0950 3.6170 -0.3010 H 1 LGD 0.1541
@BOND
1 2 3 2
2 1 3 1
3 4 5 2
4 1 5 1
5 6 8 1
6 2 7 1
7 1 8 2
8 9 11 1
9 10 12 am
10 3 11 1
11 12 21 1
12 7 13 1
13 10 14 1
14 13 15 1
15 13 16 1
16 14 17 1
17 6 18 1
18 18 19 1
19 18 20 1
20 20 21 1
21 19 22 1
22 10 23 2
23 14 24 2
24 17 25 1
25 24 26 1
26 4 6 1
27 7 9 2
28 12 22 1
29 15 16 1
30 25 26 2
31 8 27 1
32 13 28 1
33 15 29 1
34 15 30 1
35 16 31 1
36 16 32 1
37 17 33 1
38 18 34 1
39 19 35 1
40 19 36 1
41 20 37 1
42 20 38 1
43 21 39 1
44 21 40 1
45 22 41 1
46 22 42 1
47 24 43 1
48 25 44 1
49 26 45 1