126715974 -OEChem-05082317333D 63 67 0 1 0 0 0 0 0999 V2000 5.5585 -2.7415 -1.4228 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4949 -0.9606 -2.6429 F 0 0 0 0 0 0 0 0 0 0 0 0 7.1960 1.1331 -2.2642 F 0 0 0 0 0 0 0 0 0 0 0 0 5.0884 4.8697 -0.2680 F 0 0 0 0 0 0 0 0 0 0 0 0 7.4444 -0.9023 -0.8901 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0711 -0.1139 0.4401 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0913 -0.8598 2.0391 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0544 -0.2634 -1.7163 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7213 -0.0442 3.0362 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9119 -0.4442 3.1414 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8388 0.2065 3.7072 N 0 0 0 0 0 0 0 0 0 0 0 0 -14.4424 0.8450 1.1604 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1125 -0.6968 -0.3711 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1545 -1.4226 -1.3880 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0869 -1.3845 1.0297 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8368 0.8098 -0.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6873 -1.3098 -1.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4061 1.6423 -1.3086 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0151 1.3489 0.6448 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0572 -2.2575 -0.3496 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1536 3.0138 -1.2825 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7624 2.7203 0.6711 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4268 -1.0978 2.1109 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3316 3.5528 -0.2927 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6897 -2.1227 -0.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7256 -0.1651 -1.4873 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0037 -1.0591 -0.7132 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4028 -0.8934 -0.5124 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5841 -0.7544 -0.3437 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9890 -0.5892 -0.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9055 -0.1960 -0.7145 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3313 0.0311 -0.3056 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7324 -0.2691 0.2487 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4885 -0.3603 1.1392 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8613 -0.6579 -1.2292 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8601 -0.2003 1.3351 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2330 -0.4980 -1.0335 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0357 -0.9747 0.3562 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9523 1.2479 -0.5873 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3609 -0.7637 0.7363 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2776 1.4589 -0.2072 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9820 0.4532 0.4548 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3397 0.6694 0.8441 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3605 -2.4440 0.9408 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1158 -1.3342 1.5319 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5835 -1.8608 -0.9801 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5250 0.7340 1.3915 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5980 -3.0846 0.0974 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5963 3.6618 -2.0329 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1163 3.1397 1.4367 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9716 -1.7272 1.4230 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1722 -2.8532 0.4797 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2493 0.6868 -1.9642 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6242 0.5689 -1.4500 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8372 -1.1896 -1.1770 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8213 -0.3043 1.9961 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4861 -0.8368 -2.2342 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2436 -0.0224 2.3361 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8501 -0.5679 -1.9224 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5613 -1.9263 0.5813 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4158 2.0417 -1.1002 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8968 -1.5572 1.2516 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7479 2.4129 -0.4333 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 14 1 0 0 0 0 3 18 1 0 0 0 0 4 24 1 0 0 0 0 5 13 1 0 0 0 0 5 46 1 0 0 0 0 6 31 1 0 0 0 0 6 33 1 0 0 0 0 7 9 1 0 0 0 0 7 15 1 0 0 0 0 7 23 1 0 0 0 0 8 17 2 0 0 0 0 8 26 1 0 0 0 0 9 11 2 0 0 0 0 10 11 1 0 0 0 0 10 23 2 0 0 0 0 12 43 3 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 19 22 2 0 0 0 0 19 47 1 0 0 0 0 20 25 2 0 0 0 0 20 48 1 0 0 0 0 21 24 2 0 0 0 0 21 49 1 0 0 0 0 22 24 1 0 0 0 0 22 50 1 0 0 0 0 23 51 1 0 0 0 0 25 27 1 0 0 0 0 25 52 1 0 0 0 0 26 27 2 0 0 0 0 26 53 1 0 0 0 0 27 28 1 0 0 0 0 28 29 3 0 0 0 0 29 30 1 0 0 0 0 30 34 2 0 0 0 0 30 35 1 0 0 0 0 31 32 1 0 0 0 0 31 54 1 0 0 0 0 31 55 1 0 0 0 0 32 38 2 0 0 0 0 32 39 1 0 0 0 0 33 36 2 0 0 0 0 33 37 1 0 0 0 0 34 36 1 0 0 0 0 34 56 1 0 0 0 0 35 37 2 0 0 0 0 35 57 1 0 0 0 0 36 58 1 0 0 0 0 37 59 1 0 0 0 0 38 40 1 0 0 0 0 38 60 1 0 0 0 0 39 41 2 0 0 0 0 39 61 1 0 0 0 0 40 42 2 0 0 0 0 40 62 1 0 0 0 0 41 42 1 0 0 0 0 41 63 1 0 0 0 0 42 43 1 0 0 0 0 M END > DB17757 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/UDGASIIGNCBLSI-PMERELPUSA-N/SDF?record_type=3d > O[C@@](CN1C=NN=N1)(C1=CC=C(F)C=C1F)C(F)(F)C1=CC=C(C=N1)C#CC1=CC=C(OCC2=CC=C(C=C2)C#N)C=C1 > InChI=1S/C31H20F4N6O2/c32-25-10-13-27(28(33)15-25)30(42,19-41-20-38-39-40-41)31(34,35)29-14-9-23(17-37-29)4-1-21-7-11-26(12-8-21)43-18-24-5-2-22(16-36)3-6-24/h2-3,5-15,17,20,42H,18-19H2/t30-/m1/s1 > UDGASIIGNCBLSI-PMERELPUSA-N > C31H20F4N6O2 > 584.535 > 584.15838656 > 7 > 63 > 0.7102024416494732 > 56.92207768533382 > 0 > 1 > 0 > 0 > 4-{[4-(2-{6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(1H-1,2,3,4-tetrazol-1-yl)propyl]pyridin-3-yl}ethynyl)phenoxy]methyl}benzonitrile > 5.793283594 > 1 > 0 > 5 > 0 > 109.74000000000001 > 155.81779999999992 > 10 > 0 > 4-[4-(2-{6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(1,2,3,4-tetrazol-1-yl)propyl]pyridin-3-yl}ethynyl)phenoxymethyl]benzonitrile > 0 $$$$