11243969 -OEChem-03102018313D 48 52 0 1 0 0 0 0 0999 V2000 2.0261 2.8051 1.0211 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8923 -0.7763 -1.9706 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2709 -0.5611 -0.1259 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1756 -2.9271 -0.4040 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8168 2.5725 -1.4439 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2337 -0.7719 0.0768 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2763 1.4850 0.5599 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6114 -0.6147 0.9450 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0822 0.1329 -1.4053 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9764 0.6628 0.5909 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3079 -1.4325 0.9737 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7805 -0.6875 -1.3685 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3269 0.8064 1.4553 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8002 1.5507 -0.8849 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1298 -0.5393 -0.5012 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0608 -1.5883 0.1082 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5832 -0.7645 1.2654 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0153 -0.3789 1.5017 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9115 0.3791 2.1858 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5924 0.0260 0.1727 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1025 -0.9390 -0.7676 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4053 0.0846 -0.8172 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0761 1.4758 -1.1676 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3625 -1.0933 1.5831 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4608 0.1846 -2.4325 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2187 1.1819 -0.0099 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5746 0.6430 1.6131 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9459 -1.5077 2.0074 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5291 -2.4547 0.6424 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9916 -1.6767 -1.7898 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1180 -0.1672 -2.0599 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9756 0.7790 2.4949 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2513 1.3982 1.4707 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7117 2.1610 -0.9304 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0714 2.0599 -1.5289 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0691 0.0265 -0.5326 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3528 -1.5473 -0.8721 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3228 -1.7332 1.6751 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3643 -1.6840 1.1501 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6531 -1.0199 2.0923 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6956 1.3890 1.8605 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7741 0.2196 3.2487 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1494 0.9663 0.2457 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2936 -0.7521 -0.1527 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6275 -0.4786 -1.7307 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8655 3.2955 0.9991 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3478 -2.9114 -1.4078 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6610 -3.4955 -0.2753 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 46 1 0 0 0 0 2 21 2 0 0 0 0 3 17 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 16 1 0 0 0 0 4 47 1 0 0 0 0 4 48 1 0 0 0 0 5 23 3 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 16 1 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 11 1 0 0 0 0 8 13 1 0 0 0 0 8 15 1 0 0 0 0 8 24 1 0 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 21 1 0 0 0 0 16 39 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 38 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 22 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 22 23 1 0 0 0 0 22 45 1 0 0 0 0 M END > DB06335 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/QGJUIPDUBHWZPV-SGTAVMJGSA-N/SDF?record_type=3d > [H][C@@]12C[C@]1([H])N([C@@H](C2)C#N)C(=O)[C@@H](N)C12CC3CC(CC(O)(C3)C1)C2 > InChI=1S/C18H25N3O2/c19-8-13-2-12-3-14(12)21(13)16(22)15(20)17-4-10-1-11(5-17)7-18(23,6-10)9-17/h10-15,23H,1-7,9,20H2/t10?,11?,12-,13+,14+,15-,17?,18?/m1/s1 > QGJUIPDUBHWZPV-SGTAVMJGSA-N > C18H25N3O2 > 315.41 > 315.194677059 > 4 > 48 > 1.0013566983217967 > 34.22115150468458 > 1 > 2 > 0 > 1 > (1S,3S,5S)-2-[(2S)-2-amino-2-(3-hydroxyadamantan-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile > 0.88 > -0.07953443200000038 > -2.14 > 0 > 1 > 5 > 1 > 14.743205216079474 > 7.8981657875150555 > 90.35 > 83.9913 > 2 > 1 > 2.26e+00 g/l > saxagliptin > 0 $$$$