71798 -OEChem-10061700263D 84 89 0 1 0 0 0 0 0999 V2000 -1.5307 -3.9066 0.2170 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9569 -1.4851 0.6745 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5702 -3.7248 -0.3998 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6673 -4.0785 -1.6610 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5813 -0.5851 2.6991 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1686 1.9599 0.5311 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1080 1.3179 1.1838 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2166 1.3520 -2.6343 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6367 2.0078 -1.4569 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3600 1.5931 0.2932 N 0 0 1 0 0 0 0 0 0 0 0 0 4.3787 -0.0650 -1.2223 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2888 -1.3631 0.4313 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5902 -0.4788 1.4825 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3726 -0.6107 -0.9118 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5810 -2.7315 0.3371 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9977 0.7889 -0.7861 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2887 0.8855 1.5807 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9124 -0.3322 1.1974 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9256 -2.6166 0.0728 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6046 -1.6887 1.0845 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4931 0.7985 -0.6426 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0271 2.9106 0.4408 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2117 1.7479 0.0559 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5320 2.8444 0.8025 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2475 -3.5890 -0.7013 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5906 1.4317 -0.0779 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6674 0.2907 -0.8835 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3356 -4.4196 1.5238 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7855 2.0015 0.4054 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7119 -0.7035 1.4907 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8851 -0.3060 -1.2302 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0094 1.4134 0.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3301 -4.5234 -1.3124 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0562 0.2776 -0.7386 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7519 0.0131 0.7100 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4892 0.3441 -0.6037 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9476 0.3277 1.3225 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9235 1.0028 0.5892 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4651 1.0192 -1.3369 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0540 3.1213 1.3504 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6823 1.3484 -0.7405 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1863 2.5798 1.8439 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6124 2.6216 -2.8734 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5748 1.2086 -2.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3194 -1.5297 0.7757 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6925 -0.9682 2.4614 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9280 -1.2052 -1.6458 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3659 -0.4961 -1.3330 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7901 -3.2070 1.2973 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7836 1.3038 -1.7341 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2878 0.7235 2.0036 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7437 1.5062 2.3035 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0899 0.2451 0.2812 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3555 0.2698 1.9994 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1365 -2.2856 -0.9507 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6085 -2.0896 2.0993 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9158 3.4514 -0.5091 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4983 3.5196 1.1844 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0028 3.8075 0.5752 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6477 2.6677 1.8784 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1367 -0.8502 -1.8107 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9200 -3.9245 2.3004 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7680 -5.4286 1.4932 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3041 -4.6007 1.8222 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6885 2.8838 1.0264 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9231 -1.1904 -1.8574 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3636 -4.5543 -0.9575 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9371 -5.5441 -1.3409 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3151 -4.0742 -2.3101 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0152 -0.1676 -0.9932 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5426 0.1078 -1.0816 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1417 0.0574 2.3568 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6148 3.9609 0.8010 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5180 2.9070 2.2814 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0696 3.4207 1.6298 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0102 3.3964 1.1366 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1922 2.6874 2.2589 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4622 2.6293 2.6632 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2512 3.4289 -2.5014 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6273 2.6726 -2.3987 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4873 2.7438 -3.9527 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0640 0.5891 -2.9179 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2678 1.8767 -2.6925 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1465 0.5763 -1.4876 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 28 1 0 0 0 0 2 20 1 0 0 0 0 2 30 1 0 0 0 0 3 25 1 0 0 0 0 3 33 1 0 0 0 0 4 25 2 0 0 0 0 5 30 2 0 0 0 0 6 32 1 0 0 0 0 6 40 1 0 0 0 0 7 38 1 0 0 0 0 7 42 1 0 0 0 0 8 39 1 0 0 0 0 8 43 1 0 0 0 0 9 41 1 0 0 0 0 9 44 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 10 22 1 0 0 0 0 11 21 1 0 0 0 0 11 27 1 0 0 0 0 11 61 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 45 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 13 46 1 0 0 0 0 14 16 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 15 19 1 0 0 0 0 15 25 1 0 0 0 0 15 49 1 0 0 0 0 16 21 1 0 0 0 0 16 50 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 18 20 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 19 20 1 0 0 0 0 19 55 1 0 0 0 0 20 56 1 0 0 0 0 21 23 2 0 0 0 0 22 24 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 23 24 1 0 0 0 0 23 26 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 26 27 2 0 0 0 0 26 29 1 0 0 0 0 27 31 1 0 0 0 0 28 62 1 0 0 0 0 28 63 1 0 0 0 0 28 64 1 0 0 0 0 29 32 2 0 0 0 0 29 65 1 0 0 0 0 30 35 1 0 0 0 0 31 34 2 0 0 0 0 31 66 1 0 0 0 0 32 34 1 0 0 0 0 33 67 1 0 0 0 0 33 68 1 0 0 0 0 33 69 1 0 0 0 0 34 70 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 36 39 1 0 0 0 0 36 71 1 0 0 0 0 37 38 2 0 0 0 0 37 72 1 0 0 0 0 38 41 1 0 0 0 0 39 41 2 0 0 0 0 40 73 1 0 0 0 0 40 74 1 0 0 0 0 40 75 1 0 0 0 0 42 76 1 0 0 0 0 42 77 1 0 0 0 0 42 78 1 0 0 0 0 43 79 1 0 0 0 0 43 80 1 0 0 0 0 43 81 1 0 0 0 0 44 82 1 0 0 0 0 44 83 1 0 0 0 0 44 84 1 0 0 0 0 M END > DB13631 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/ULBNWNUHGJLQHO-VKMIBBQISA-N/SDF?record_type=3d > CO[C@H]1[C@@H](C[C@@H]2CN3CCC4=C(NC5=CC=C(OC)C=C45)[C@H]3C[C@@H]2[C@@H]1C(=O)OC)OC(=O)C1=CC(OC)=C(OC)C(OC)=C1 > InChI=1S/C33H40N2O9/c1-38-19-7-8-23-22(14-19)20-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)21(18)15-24(35)29(20)34-23/h7-8,11-12,14,18,21,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,21+,24-,27-,28+,31+/m1/s1 > ULBNWNUHGJLQHO-VKMIBBQISA-N > C33H40N2O9 > 608.688 > 608.273380876 > 8 > 84 > 66.18422561898997 > 1 > 1 > 0 > 0 > methyl (1R,15S,17R,18R,19S,20S)-7,18-dimethoxy-17-(3,4,5-trimethoxybenzoyloxy)-3,13-diazapentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{15,20}]henicosa-2(10),4,6,8-tetraene-19-carboxylate > 4.05 > 3.531495942666668 > -4.73 > 1 > 6 > 1 > 16.650626593436932 > 7.026246101158265 > 117.78000000000003 > 161.4184999999999 > 10 > 0 > 1.13e-02 g/l > methyl (1R,15S,17R,18R,19S,20S)-7,18-dimethoxy-17-(3,4,5-trimethoxybenzoyloxy)-3,13-diazapentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{15,20}]henicosa-2(10),4,6,8-tetraene-19-carboxylate > 0 $$$$