73774610 -OEChem-10051722543D 75 80 0 1 0 0 0 0 0999 V2000 0.0000 1.0723 0.0001 S 0 0 0 0 0 0 0 0 0 0 0 0 -11.5636 2.8265 0.8108 F 0 0 0 0 0 0 0 0 0 0 0 0 11.5636 2.8265 -0.8109 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.2390 -0.9895 -1.1642 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2390 -0.9895 1.1642 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9078 1.3363 1.1513 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9078 1.3363 -1.1513 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6847 -0.6303 -2.6106 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6847 -0.6303 2.6106 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8559 -3.8003 -1.9664 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8559 -3.8003 1.9665 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2742 0.2262 -0.2845 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2742 0.2261 0.2844 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4560 1.4250 -0.8616 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4560 1.4250 0.8616 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.7519 1.7075 -0.7842 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7518 1.7075 0.7842 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8857 -0.3959 0.2055 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8857 -0.3960 -0.2055 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7254 0.6157 -0.0671 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7254 0.6157 0.0671 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3797 -0.1291 -0.0340 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3797 -0.1292 0.0339 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6314 -1.3576 1.3828 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6314 -1.3577 -1.3828 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2469 -2.0039 -1.2274 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2469 -2.0040 1.2275 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8890 -2.9270 -2.3863 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8890 -2.9270 2.3864 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4452 -0.2913 0.1773 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4452 -0.2912 -0.1773 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3717 0.6664 -0.1507 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3718 0.6665 0.1507 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7714 0.5978 0.1225 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7713 0.5977 -0.1225 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4981 1.7688 -0.3374 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4981 1.7688 0.3374 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4121 -0.6403 0.1746 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4121 -0.6402 -0.1746 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8656 1.7020 -0.6042 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8656 1.7021 0.6042 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7796 -0.7070 0.4417 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7796 -0.7070 -0.4416 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5064 0.4641 0.6563 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5064 0.4640 -0.6562 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9465 -0.9820 -0.7237 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9465 -0.9819 0.7238 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7535 1.3336 0.8952 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7539 1.3295 -0.8993 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3104 -0.7216 0.8864 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3103 -0.7216 -0.8865 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4114 -2.1259 1.4234 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4141 -2.1247 -1.4159 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2101 -2.5779 -0.2916 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2102 -2.5780 0.2916 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5305 -2.3664 -3.2557 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7456 -3.5440 -2.6750 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5330 -2.3655 3.2562 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7461 -3.5436 2.6746 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8670 0.7010 -1.8863 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8669 0.7010 1.8863 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8931 -0.0692 2.6672 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6707 -1.2749 -3.3379 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5006 -1.2483 -0.6773 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5006 -1.2484 0.6773 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6470 -4.3804 2.7183 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6471 -4.3806 -2.7182 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0193 2.7445 0.3052 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0193 2.7445 -0.3052 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8776 -1.5710 0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8777 -1.5709 -0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2795 -1.6705 0.4798 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2794 -1.6706 -0.4798 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5712 0.4124 0.8635 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5712 0.4123 -0.8635 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 2 41 1 0 0 0 0 3 40 1 0 0 0 0 4 22 1 0 0 0 0 4 26 1 0 0 0 0 5 23 1 0 0 0 0 5 27 1 0 0 0 0 6 20 1 0 0 0 0 6 61 1 0 0 0 0 7 21 1 0 0 0 0 7 60 1 0 0 0 0 8 25 1 0 0 0 0 8 63 1 0 0 0 0 9 24 1 0 0 0 0 9 62 1 0 0 0 0 10 28 1 0 0 0 0 10 67 1 0 0 0 0 11 29 1 0 0 0 0 11 66 1 0 0 0 0 12 14 1 0 0 0 0 12 19 1 0 0 0 0 12 30 1 0 0 0 0 13 15 1 0 0 0 0 13 18 1 0 0 0 0 13 31 1 0 0 0 0 14 16 2 0 0 0 0 15 17 2 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 18 21 1 0 0 0 0 18 24 1 0 0 0 0 18 46 1 0 0 0 0 19 20 1 0 0 0 0 19 25 1 0 0 0 0 19 47 1 0 0 0 0 20 22 1 0 0 0 0 20 49 1 0 0 0 0 21 23 1 0 0 0 0 21 48 1 0 0 0 0 22 50 1 0 0 0 0 23 51 1 0 0 0 0 24 27 1 0 0 0 0 24 52 1 0 0 0 0 25 26 1 0 0 0 0 25 53 1 0 0 0 0 26 28 1 0 0 0 0 26 54 1 0 0 0 0 27 29 1 0 0 0 0 27 55 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 30 32 2 0 0 0 0 30 65 1 0 0 0 0 31 33 2 0 0 0 0 31 64 1 0 0 0 0 32 34 1 0 0 0 0 33 35 1 0 0 0 0 34 37 2 0 0 0 0 34 38 1 0 0 0 0 35 36 2 0 0 0 0 35 39 1 0 0 0 0 36 40 1 0 0 0 0 36 69 1 0 0 0 0 37 41 1 0 0 0 0 37 68 1 0 0 0 0 38 42 2 0 0 0 0 38 70 1 0 0 0 0 39 43 2 0 0 0 0 39 71 1 0 0 0 0 40 45 2 0 0 0 0 41 44 2 0 0 0 0 42 44 1 0 0 0 0 42 72 1 0 0 0 0 43 45 1 0 0 0 0 43 73 1 0 0 0 0 44 74 1 0 0 0 0 45 75 1 0 0 0 0 M END > DB12895 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/YGIDGBAHDZEYMT-MQFIMZJJSA-N/SDF?record_type=3d > OC[C@H]1O[C@@H](S[C@@H]2O[C@H](CO)[C@H](O)[C@@H]([C@H]2O)N2C=C(N=N2)C2=CC=CC(F)=C2)[C@H](O)[C@H]([C@H]1O)N1C=C(N=N1)C1=CC(F)=CC=C1 > InChI=1S/C28H30F2N6O8S/c29-15-5-1-3-13(7-15)17-9-35(33-31-17)21-23(39)19(11-37)43-27(25(21)41)45-28-26(42)22(24(40)20(12-38)44-28)36-10-18(32-34-36)14-4-2-6-16(30)8-14/h1-10,19-28,37-42H,11-12H2/t19-,20-,21+,22+,23+,24+,25-,26-,27+,28+/m1/s1 > YGIDGBAHDZEYMT-MQFIMZJJSA-N > C28H30F2N6O8S > 648.64 > 648.18138945 > 12 > 75 > 64.92867357260641 > 0 > 6 > 0 > 0 > (2S,3R,4S,5R,6R)-4-[4-(3-fluorophenyl)-1H-1,2,3-triazol-1-yl]-2-{[(2S,3R,4S,5R,6R)-4-[4-(3-fluorophenyl)-1H-1,2,3-triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}-6-(hydroxymethyl)oxane-3,5-diol > 0.58 > 1.048746941 > -2.92 > 1 > 6 > 0 > 12.997429949717201 > 12.537499610188956 > 0.020659622852211013 > 201.26 > 174.77329999999995 > 8 > 0 > 7.74e-01 g/l > (2S,3R,4S,5R,6R)-4-[4-(3-fluorophenyl)-1,2,3-triazol-1-yl]-2-{[(2S,3R,4S,5R,6R)-4-[4-(3-fluorophenyl)-1,2,3-triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}-6-(hydroxymethyl)oxane-3,5-diol > 0 $$$$