@COMMENT LIGANDBOX_ID = HTS1710-03159555-01 SOURCE = Namiki1710 SOURCE_ID = NS-016291768-0000 DONOR = NAMIKI_SHOJI_Co_Ltd AVAILABILITY = Purchasable_from_NAMIKI_SHOJI_Co_Ltd URL = https://www.namiki-s.co.jp/compound/chemcupid/ MOLECULAR_FORMULA = C19H16N2O MOLECULAR_WEIGHT = 288.350 MOLECULAR_CHARGE = 0 NUM_OF_DONOR = 2 NUM_OF_ACCEPTOR = 3 NUM_OF_CHIRAL_ATOMS = 1 TPSA = 56.9700 HOMO = -9.6710 LUMO = -0.1223 LOGP = 3.894 LOGS = -5.064 INCHI = 'InChI=1S/C19H16N2O/c20-18(15-8-3-1-4-9-15)19(22,16-10-5-2-6-11-16)17-12-7-13-21-14-17/h1-14,20,22H/b20-18-/t19-/m0/s1' INCHI_KEY = 'InChIKey=PHUZSAJDONRRRM-HQMFNGAOSA-N' @MOLECULE HTS1710-03159555-01 38 40 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.3972 0.5459 0.3931 C.3 1 LGD 0.1740 2 C2 1.1418 0.3719 0.4531 C.2 1 LGD 0.4556 3 C3 -0.7722 2.0319 0.1731 C.ar 1 LGD -0.2114 4 N1 1.9228 1.3609 0.1611 N.2 1 LGD -0.7409 5 C4 -1.0292 -0.3271 -0.7159 C.ar 1 LGD -0.1257 6 C5 1.7638 -0.9301 0.9041 C.ar 1 LGD -0.1470 7 N2 -1.4562 3.8239 -1.3249 N.ar 1 LGD -0.6638 8 O1 -0.9392 0.1499 1.6581 O.3 1 LGD -0.5886 9 C6 -1.1472 2.5309 -1.0969 C.ar 1 LGD 0.3975 10 C7 -0.7082 2.9549 1.2401 C.ar 1 LGD -0.0556 11 C8 -1.4002 4.6879 -0.2929 C.ar 1 LGD 0.3991 12 C9 -0.2792 -0.7431 -1.8399 C.ar 1 LGD -0.1169 13 C10 -2.3912 -0.6951 -0.6429 C.ar 1 LGD -0.1169 14 C11 1.0068 -2.1181 1.0571 C.ar 1 LGD -0.1067 15 C12 3.1518 -0.9941 1.1801 C.ar 1 LGD -0.1067 16 C13 -1.0302 4.2989 1.0031 C.ar 1 LGD -0.2516 17 C14 1.6138 -3.3131 1.4761 C.ar 1 LGD -0.1338 18 C15 -2.9782 -1.4781 -1.6489 C.ar 1 LGD -0.1305 19 C16 -0.8692 -1.5251 -2.8449 C.ar 1 LGD -0.1305 20 C17 3.7538 -2.1901 1.6011 C.ar 1 LGD -0.1338 21 C18 -2.2172 -1.8961 -2.7489 C.ar 1 LGD -0.1201 22 C19 2.9858 -3.3511 1.7511 C.ar 1 LGD -0.1186 23 H1 1.3858 2.1889 -0.1089 H 1 LGD 0.3973 24 H2 -0.6562 -0.7661 1.8201 H 1 LGD 0.4198 25 H3 -1.1972 1.8839 -1.9709 H 1 LGD 0.0290 26 H4 -0.4062 2.6419 2.2351 H 1 LGD 0.1614 27 H5 -1.6552 5.7229 -0.5149 H 1 LGD 0.0237 28 H6 0.7638 -0.4601 -1.9499 H 1 LGD 0.1456 29 H7 -3.0052 -0.3721 0.1931 H 1 LGD 0.1456 30 H8 -0.0552 -2.1441 0.8471 H 1 LGD 0.1453 31 H9 3.7808 -0.1151 1.0801 H 1 LGD 0.1453 32 H10 -0.9882 5.0269 1.8071 H 1 LGD 0.1461 33 H11 1.0148 -4.2131 1.5861 H 1 LGD 0.1356 34 H12 -4.0262 -1.7571 -1.5769 H 1 LGD 0.1367 35 H13 -0.2802 -1.8401 -3.7019 H 1 LGD 0.1367 36 H14 4.8188 -2.2151 1.8131 H 1 LGD 0.1356 37 H15 -2.6722 -2.5001 -3.5289 H 1 LGD 0.1353 38 H16 3.4518 -4.2761 2.0771 H 1 LGD 0.1339 @BOND 1 1 2 1 2 1 3 1 3 1 5 1 4 1 8 1 5 2 4 2 6 2 6 1 7 3 9 ar 8 3 10 ar 9 5 12 ar 10 5 13 ar 11 6 14 ar 12 6 15 ar 13 7 9 ar 14 7 11 ar 15 10 16 ar 16 11 16 ar 17 12 19 ar 18 13 18 ar 19 14 17 ar 20 15 20 ar 21 17 22 ar 22 18 21 ar 23 19 21 ar 24 20 22 ar 25 4 23 1 26 8 24 1 27 9 25 1 28 10 26 1 29 11 27 1 30 12 28 1 31 13 29 1 32 14 30 1 33 15 31 1 34 16 32 1 35 17 33 1 36 18 34 1 37 19 35 1 38 20 36 1 39 21 37 1 40 22 38 1