118910268 -OEChem-11222217553D 83 88 0 1 0 0 0 0 0999 V2000 8.2802 -2.6349 0.6244 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.8484 2.0310 -0.1301 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.9516 -4.8750 -0.9531 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0871 2.5527 1.0646 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5631 2.6010 0.9950 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1945 2.4172 -1.4856 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3952 1.5141 -1.9696 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4032 0.1919 -0.6454 N 0 0 1 0 0 0 0 0 0 0 0 0 -4.1776 2.2919 0.1058 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1951 -1.8587 0.1552 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3265 -3.2984 -0.1660 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0755 -2.5205 1.2521 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0543 -3.6725 1.2975 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9348 -1.1604 -0.9927 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6866 1.2512 -0.2989 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7513 -3.4846 -0.6912 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6246 0.6901 -1.2997 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1993 2.5856 -0.9232 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8676 0.2847 -0.0879 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0472 1.5029 1.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4908 1.1884 -0.2665 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4254 3.1347 -0.2101 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8047 -3.0686 0.2933 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2074 0.7312 -0.0905 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5852 2.1641 -0.3672 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8510 2.2897 0.5352 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6291 -1.0755 0.1771 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8496 1.1419 -0.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7860 -2.1871 0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2529 -0.1865 0.1226 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8870 -1.8912 1.0264 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0024 -5.0821 -1.8863 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0961 3.2746 0.8733 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2094 -0.3846 1.2102 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7894 2.1178 -0.3598 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6729 -1.9750 0.3980 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9872 -1.5307 0.3665 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9373 0.2165 -0.0291 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4157 3.1867 0.4426 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1708 1.9509 -0.8488 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9995 -0.2135 2.5157 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4014 -0.2109 -0.1712 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5952 -1.2382 0.5971 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3533 -3.8019 -0.8753 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1888 -1.9487 2.1766 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0623 -2.8549 0.9168 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4769 -4.6720 1.4318 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7208 -3.5164 2.0541 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3026 -1.1191 -1.8877 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7926 -1.7802 -1.2823 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8388 -2.9193 -1.6286 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3242 1.4596 -2.0259 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0742 -0.0957 -1.9209 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4095 3.3462 -0.9233 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4622 2.4231 -1.9786 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6159 0.5977 1.5410 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8170 1.8185 1.8063 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2120 3.3086 0.8502 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7036 4.1056 -0.6363 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8095 -3.5782 1.2540 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9694 2.2205 -1.3937 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3949 2.4750 0.3041 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6148 -1.4514 0.2200 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1824 0.3265 -1.3505 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8277 -1.7097 -0.9355 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2832 0.1644 0.0965 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7860 -2.4303 0.7071 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6113 -2.3147 2.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0672 -6.1553 -2.0874 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7917 -4.5726 -2.8319 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9669 -4.7574 -1.4860 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1980 4.1207 1.4916 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2515 0.1276 1.3547 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4400 -3.0184 0.5938 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4180 -0.1118 -0.9371 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1187 3.9652 0.7227 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9357 -0.7806 2.5018 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2321 0.8340 2.7178 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4118 -0.5768 3.3666 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8908 2.5297 1.0641 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0241 0.1985 0.6305 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5073 -1.2991 -0.1699 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8181 0.1553 -1.1161 H 0 0 0 0 0 0 0 0 0 0 0 0 1 37 1 0 0 0 0 2 5 2 0 0 0 0 2 6 2 0 0 0 0 2 9 1 0 0 0 0 2 38 1 0 0 0 0 3 16 1 0 0 0 0 3 32 1 0 0 0 0 4 20 1 0 0 0 0 4 26 1 0 0 0 0 7 40 2 0 0 0 0 8 14 1 0 0 0 0 8 17 1 0 0 0 0 8 21 1 0 0 0 0 9 40 1 0 0 0 0 9 80 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 14 1 0 0 0 0 10 43 1 0 0 0 0 11 13 1 0 0 0 0 11 16 1 0 0 0 0 11 44 1 0 0 0 0 12 13 1 0 0 0 0 12 45 1 0 0 0 0 12 46 1 0 0 0 0 13 47 1 0 0 0 0 13 48 1 0 0 0 0 14 49 1 0 0 0 0 14 50 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 15 20 1 0 0 0 0 16 23 1 0 0 0 0 16 51 1 0 0 0 0 17 52 1 0 0 0 0 17 53 1 0 0 0 0 18 22 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 19 24 2 0 0 0 0 19 27 1 0 0 0 0 20 56 1 0 0 0 0 20 57 1 0 0 0 0 21 26 2 0 0 0 0 21 28 1 0 0 0 0 22 25 1 0 0 0 0 22 58 1 0 0 0 0 22 59 1 0 0 0 0 23 29 2 0 0 0 0 23 60 1 0 0 0 0 24 25 1 0 0 0 0 24 30 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 26 33 1 0 0 0 0 27 36 2 0 0 0 0 27 63 1 0 0 0 0 28 35 2 0 0 0 0 28 64 1 0 0 0 0 29 31 1 0 0 0 0 29 65 1 0 0 0 0 30 37 2 0 0 0 0 30 66 1 0 0 0 0 31 34 1 0 0 0 0 31 67 1 0 0 0 0 31 68 1 0 0 0 0 32 69 1 0 0 0 0 32 70 1 0 0 0 0 32 71 1 0 0 0 0 33 39 2 0 0 0 0 33 72 1 0 0 0 0 34 38 1 0 0 0 0 34 41 1 0 0 0 0 34 73 1 0 0 0 0 35 39 1 0 0 0 0 35 40 1 0 0 0 0 36 37 1 0 0 0 0 36 74 1 0 0 0 0 38 42 1 0 0 0 0 38 75 1 0 0 0 0 39 76 1 0 0 0 0 41 77 1 0 0 0 0 41 78 1 0 0 0 0 41 79 1 0 0 0 0 42 81 1 0 0 0 0 42 82 1 0 0 0 0 42 83 1 0 0 0 0 M END > DB17166 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/JQNINBDKGLWYMU-GEAQBIRJSA-N/SDF?record_type=3d > CO[C@H]1\C=C\C[C@H](C)[C@@H](C)S(=O)(=O)NC(=O)C2=CC3=C(OC[C@]4(CCCC5=C4C=CC(Cl)=C5)CN3C[C@@H]3CC[C@@H]13)C=C2 > InChI=1S/C33H41ClN2O5S/c1-21-6-4-8-30(40-3)27-12-9-25(27)18-36-19-33(15-5-7-23-16-26(34)11-13-28(23)33)20-41-31-14-10-24(17-29(31)36)32(37)35-42(38,39)22(21)2/h4,8,10-11,13-14,16-17,21-22,25,27,30H,5-7,9,12,15,18-20H2,1-3H3,(H,35,37)/b8-4+/t21-,22+,25-,27+,30-,33-/m0/s1 > JQNINBDKGLWYMU-GEAQBIRJSA-N > C33H41ClN2O5S > 613.21 > 612.2424713 > 6 > 83 > -0.9983755002717085 > 66.7755897800788 > 0 > 1 > 0 > 0 > (1S,3'R,6'R,7'S,8'E,11'S,12'R)-6-chloro-7'-methoxy-11',12'-dimethyl-3,4-dihydro-2H-20'-oxa-13'lambda6-thia-1',14'-diazaspiro[naphthalene-1,22'-tetracyclo[14.7.2.0^{3,6}.0^{19,24}]pentacosane]-8',16'(25'),17',19'(24')-tetraene-13',13',15'-trione > 5.52 > 5.953786620582321 > -6.78 > 0 > -1 > 6 > -1 > 4.283079059019479 > 3.6338270642734267 > 84.94 > 167.79890000000006 > 1 > 0 > 1.01e-04 g/l > (1S,3'R,6'R,7'S,8'E,11'S,12'R)-6-chloro-7'-methoxy-11',12'-dimethyl-3,4-dihydro-2H-20'-oxa-13'lambda6-thia-1',14'-diazaspiro[naphthalene-1,22'-tetracyclo[14.7.2.0^{3,6}.0^{19,24}]pentacosane]-8',16'(25'),17',19'(24')-tetraene-13',13',15'-trione > 0 $$$$