9829523 -OEChem-10051723543D 73 81 0 1 0 0 0 0 0999 V2000 0.0174 -0.1452 -2.4125 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1846 0.5491 0.6249 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0723 -1.7361 1.4458 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5251 1.2865 -0.9619 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7738 1.4708 -0.9193 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1167 -1.5104 -0.8842 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5375 -0.7566 -0.3970 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1877 0.5940 1.6255 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3897 0.9974 -1.6543 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6140 0.7374 -0.7308 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0340 -1.3840 -1.7486 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3495 -0.5217 -1.1796 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3884 -1.7039 -1.0999 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8803 0.8031 -0.4479 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0399 -0.6137 -0.4224 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9719 1.5406 0.1467 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2734 -1.0853 0.1859 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0333 2.7760 -0.4759 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8033 1.9397 -2.8092 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7026 -2.7311 -0.5345 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3530 2.8585 0.0625 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1761 1.0731 0.6629 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3181 -0.3057 0.6775 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9696 -2.5179 0.0849 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3611 1.7327 1.2847 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2111 3.9222 -0.4819 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6084 -0.6244 1.2850 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2054 -4.0352 -0.7425 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8281 4.1239 0.4926 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5922 -2.0314 0.3269 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6925 -3.6688 0.4913 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5543 0.2122 -0.3625 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2849 0.3202 1.4964 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7149 5.1479 -0.0392 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0136 5.2537 0.4275 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9562 -5.1339 -0.3269 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1851 -4.9546 0.2841 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7649 -0.0591 0.4287 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8071 0.3240 1.7604 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8422 -0.6925 -0.1717 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9547 0.0671 2.5104 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9898 -0.9493 0.5785 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0461 -0.5694 1.9195 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2364 1.6369 -0.7307 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1280 -2.1253 -2.5415 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6824 -0.3888 -2.2174 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1567 -2.0167 -0.0791 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8225 -2.5764 -1.6054 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4695 1.4216 -3.5110 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3346 2.8344 -2.4831 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0713 2.2543 -3.3920 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9019 2.3687 0.5800 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1068 2.2721 2.2001 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8218 3.8786 -0.8061 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2433 -4.1975 -1.2197 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8301 4.2215 0.9029 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7175 -2.3239 0.9034 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7969 -2.8157 -0.4111 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4299 -2.0539 1.0275 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6575 -3.5776 0.9767 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0979 0.6744 2.0677 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1228 0.9804 1.3082 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9236 0.7368 2.4497 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4299 -0.7025 1.8056 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0753 6.0264 -0.0577 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3922 6.2126 0.7695 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5715 -6.1377 -0.4846 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7614 -5.8176 0.6060 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9837 0.8343 2.2447 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8057 -0.9917 -1.2155 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0003 0.3659 3.5536 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8397 -1.4450 0.1185 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9399 -0.7687 2.5032 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 11 1 0 0 0 0 2 10 1 0 0 0 0 2 33 1 0 0 0 0 3 27 2 0 0 0 0 4 32 2 0 0 0 0 5 9 1 0 0 0 0 5 14 1 0 0 0 0 5 18 1 0 0 0 0 6 11 1 0 0 0 0 6 15 1 0 0 0 0 6 20 1 0 0 0 0 7 12 1 0 0 0 0 7 30 1 0 0 0 0 7 32 1 0 0 0 0 8 25 1 0 0 0 0 8 27 1 0 0 0 0 8 61 1 0 0 0 0 9 10 1 0 0 0 0 9 19 1 0 0 0 0 10 12 1 0 0 0 0 10 44 1 0 0 0 0 11 13 1 0 0 0 0 11 45 1 0 0 0 0 12 13 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 15 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 21 1 0 0 0 0 16 22 2 0 0 0 0 17 23 2 0 0 0 0 17 24 1 0 0 0 0 18 21 1 0 0 0 0 18 26 2 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 24 1 0 0 0 0 20 28 2 0 0 0 0 21 29 2 0 0 0 0 22 23 1 0 0 0 0 22 25 1 0 0 0 0 23 27 1 0 0 0 0 24 31 2 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 26 34 1 0 0 0 0 26 54 1 0 0 0 0 28 36 1 0 0 0 0 28 55 1 0 0 0 0 29 35 1 0 0 0 0 29 56 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 31 37 1 0 0 0 0 31 60 1 0 0 0 0 32 38 1 0 0 0 0 33 62 1 0 0 0 0 33 63 1 0 0 0 0 33 64 1 0 0 0 0 34 35 2 0 0 0 0 34 65 1 0 0 0 0 35 66 1 0 0 0 0 36 37 2 0 0 0 0 36 67 1 0 0 0 0 37 68 1 0 0 0 0 38 39 2 0 0 0 0 38 40 1 0 0 0 0 39 41 1 0 0 0 0 39 69 1 0 0 0 0 40 42 2 0 0 0 0 40 70 1 0 0 0 0 41 43 2 0 0 0 0 41 71 1 0 0 0 0 42 43 1 0 0 0 0 42 72 1 0 0 0 0 43 73 1 0 0 0 0 M END > DB06595 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/BMGQWWVMWDBQGC-IIFHNQTCSA-N/SDF?record_type=3d > CO[C@@H]1[C@@H](C[C@H]2O[C@]1(C)N1C3=C(C=CC=C3)C3=C1C1=C(C4=C(C=CC=C4)N21)C1=C3CNC1=O)N(C)C(=O)C1=CC=CC=C1 > InChI=1S/C35H30N4O4/c1-35-32(42-3)25(37(2)34(41)19-11-5-4-6-12-19)17-26(43-35)38-23-15-9-7-13-20(23)28-29-22(18-36-33(29)40)27-21-14-8-10-16-24(21)39(35)31(27)30(28)38/h4-16,25-26,32H,17-18H2,1-3H3,(H,36,40)/t25-,26-,32-,35+/m1/s1 > BMGQWWVMWDBQGC-IIFHNQTCSA-N > C35H30N4O4 > 570.649 > 570.226705462 > 4 > 73 > 60.581904630271765 > 0 > 1 > 0 > 0 > N-[(2S,3R,4R,6R)-3-methoxy-2-methyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.1^{2,6}.0^{7,28}.0^{8,13}.0^{15,19}.0^{20,27}.0^{21,26}]nonacosa-8(13),9,11,14(28),15(19),20(27),21(26),22,24-nonaen-4-yl]-N-methylbenzamide > 4.52 > 5.433789877666666 > -4.56 > 0 > 9 > 0 > 15.065738937255482 > 13.447765289163765 > -0.8340940415404176 > 77.72999999999999 > 162.60849999999996 > 3 > 0 > 1.57e-02 g/l > N-[(2S,3R,4R,6R)-3-methoxy-2-methyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.1^{2,6}.0^{7,28}.0^{8,13}.0^{15,19}.0^{20,27}.0^{21,26}]nonacosa-8(13),9,11,14(28),15(19),20(27),21(26),22,24-nonaen-4-yl]-N-methylbenzamide > 0 $$$$