@COMMENT
LIGANDBOX_ID = KSH2016-00534309-02
SOURCE = Kishida2016
SOURCE_ID = KS122-0581994
SUPPLIER = ChemDiv
IDNUMBER = 7752-0230
MOLECULAR_FORMULA = C18H16N3OCl
MOLECULAR_WEIGHT = 325.799
MOLECULAR_CHARGE = 0
NUM_OF_DONOR = 0
NUM_OF_ACCEPTOR = 3
HOMO = -8.4448
LUMO = -1.1137
NUM_OF_CHIRAL_ATOMS = 1
LOGS = -5.4471
LOGP = 4.3915
NOTE = ChemDiv_7752-0230;IBS_STOCK5S-38833;VitasMLab_STK210658;
@MOLECULE
KSH2016-00534309-02
39 42 0 0 0
SMALL
USER_CHARGES
@ATOM
1 N1 -1.7321 -0.6534 0.0467 N.ar 1 LGD -0.0318
2 C1 -0.3903 -0.5133 -0.0207 C.ar 1 LGD 0.0148
3 C2 -2.4790 0.4862 0.1494 C.ar 1 LGD 0.1353
4 N2 -2.1625 -1.9282 0.0158 N.ar 1 LGD -0.1115
5 C3 0.1097 -1.8120 -0.0855 C.ar 1 LGD -0.1747
6 C4 -1.7826 1.7092 0.1799 C.ar 1 LGD -0.2607
7 N3 0.4111 0.5791 -0.0026 N.ar 1 LGD -0.1009
8 C5 -1.0709 -2.7279 -0.0634 C.ar 1 LGD -0.0401
9 C6 -0.2747 1.7552 0.0767 C.ar 1 LGD 0.0085
10 C7 -2.5330 3.0025 0.3234 C.2 1 LGD 0.2773
11 C8 1.5534 -2.2391 -0.1051 C.ar 1 LGD 0.0167
12 C9 -3.9968 0.4329 0.2436 C.3 1 LGD -0.1256
13 C10 -4.0378 2.9257 0.5204 C.3 1 LGD -0.1944
14 O1 -1.9452 4.1177 0.2960 O.2 1 LGD -0.2985
15 C11 -4.6702 1.7352 -0.2241 C.3 1 LGD -0.0989
16 C12 2.5062 -1.5214 -0.8414 C.ar 1 LGD -0.1098
17 C13 1.9465 -3.3647 0.6299 C.ar 1 LGD -0.1098
18 C14 4.2254 -3.0404 -0.0916 C.ar 1 LGD -0.0668
19 C15 -1.1285 -4.2323 -0.2176 C.3 1 LGD -0.1378
20 C16 3.2834 -3.7687 0.6361 C.ar 1 LGD -0.1254
21 C17 3.8453 -1.9193 -0.8309 C.ar 1 LGD -0.1254
22 Cl1 5.8757 -3.5301 -0.0753 Cl 1 LGD -0.0281
23 C18 -6.1862 1.6825 0.0359 C.3 1 LGD -0.2122
24 H1 0.3326 2.6523 0.0822 H 1 LGD 0.1986
25 H2 -4.3812 -0.3890 -0.3619 H 1 LGD 0.1200
26 H3 -4.2622 0.2374 1.2829 H 1 LGD 0.1200
27 H4 -4.2354 2.8330 1.5882 H 1 LGD 0.1157
28 H5 -4.4862 3.8542 0.1671 H 1 LGD 0.1157
29 H6 -4.5002 1.8570 -1.2947 H 1 LGD 0.1054
30 H7 2.2171 -0.6639 -1.4296 H 1 LGD 0.1442
31 H8 1.2259 -3.9181 1.2121 H 1 LGD 0.1442
32 H9 -0.3075 -4.5690 -0.8489 H 1 LGD 0.0986
33 H10 -2.0720 -4.5178 -0.6812 H 1 LGD 0.0986
34 H11 -1.0544 -4.7024 0.7617 H 1 LGD 0.0986
35 H12 3.5848 -4.6351 1.2069 H 1 LGD 0.1459
36 H13 4.5803 -1.3621 -1.3936 H 1 LGD 0.1459
37 H14 -6.6577 2.5990 -0.3172 H 1 LGD 0.0828
38 H15 -6.3878 1.5723 1.1014 H 1 LGD 0.0828
39 H16 -6.6281 0.8395 -0.4944 H 1 LGD 0.0828
@BOND
1 1 2 1
2 1 3 1
3 1 4 1
4 2 5 2
5 3 6 2
6 2 7 1
7 4 8 2
8 6 9 1
9 6 10 1
10 5 11 1
11 3 12 1
12 13 15 1
13 10 14 2
14 12 15 1
15 11 16 ar
16 11 17 ar
17 18 20 ar
18 8 19 1
19 17 20 ar
20 16 21 ar
21 18 22 1
22 15 23 1
23 5 8 1
24 7 9 2
25 10 13 1
26 18 21 ar
27 9 24 1
28 12 25 1
29 12 26 1
30 13 27 1
31 13 28 1
32 15 29 1
33 16 30 1
34 17 31 1
35 19 32 1
36 19 33 1
37 19 34 1
38 20 35 1
39 21 36 1
40 23 37 1
41 23 38 1
42 23 39 1