Mrv1909 05201915282D 92 92 0 0 1 0 999 V2000 10.7188 -22.6169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4528 -22.2402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 -22.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8800 -22.3108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5732 -22.7581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3072 -22.3814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0004 -22.8288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7344 -22.4521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4276 -22.8994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1616 -22.5227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8548 -22.9700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5888 -22.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2820 -23.0406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0160 -22.6640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7092 -23.1113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4432 -22.7346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4839 -21.9106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.1364 -23.1819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.8704 -22.8052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5636 -23.2525 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 24.2976 -22.8758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9908 -23.3232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.7248 -22.9465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7655 -22.1225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.4180 -23.3938 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 26.3772 -24.2178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1519 -23.0171 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27.8452 -23.4644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8044 -24.2884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.5791 -23.0877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2724 -23.5350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0063 -23.1584 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 30.6995 -23.6057 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 31.4335 -23.2290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4743 -22.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.1267 -23.6763 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 32.0860 -24.5003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8607 -23.2996 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 33.5539 -23.7469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5132 -24.5709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34.2879 -23.3702 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 34.3287 -22.5462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9811 -23.8175 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.7151 -23.4409 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 35.7559 -22.6169 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 36.4899 -22.2402 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 36.5307 -21.4162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.2646 -21.0395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.8374 -20.9689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.0627 -22.1696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1035 -21.3456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.4083 -23.8882 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 36.3676 -24.7122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 37.0608 -25.1595 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 37.7947 -24.7828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.4880 -25.2301 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 39.2219 -24.8534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.2627 -24.0294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.4472 -26.0541 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 39.1404 -26.5014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 37.7132 -26.4308 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 37.6724 -27.2548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 37.0200 -25.9835 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 36.2860 -26.3601 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 36.2452 -27.1841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.5112 -27.5608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.9384 -27.6314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 37.1423 -23.5115 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 37.8355 -23.9588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 37.1831 -22.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.9171 -22.3108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.0471 -22.3344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7811 -21.9577 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 29.3539 -21.8871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.5228 -24.0765 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.2160 -24.5238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9500 -24.1471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.1752 -25.3478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8684 -25.7951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8277 -26.6191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5209 -27.0664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4801 -27.8904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1733 -28.3377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1325 -29.1617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8257 -29.6090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7850 -30.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4782 -30.8803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4374 -31.7043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1306 -32.1516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0898 -32.9756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7830 -33.4229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7422 -34.2469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 20 19 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 25 23 1 0 0 0 0 25 26 1 1 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 32 31 1 0 0 0 0 32 33 1 6 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 36 34 1 0 0 0 0 36 37 1 1 0 0 0 36 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 41 39 1 0 0 0 0 41 42 1 1 0 0 0 41 43 1 0 0 0 0 44 43 1 6 0 0 0 44 45 1 0 0 0 0 45 46 1 6 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 47 49 2 0 0 0 0 45 50 1 0 0 0 0 50 51 2 0 0 0 0 44 52 1 0 0 0 0 52 53 1 1 0 0 0 54 53 1 6 0 0 0 54 55 1 0 0 0 0 56 55 1 0 0 0 0 56 57 1 6 0 0 0 57 58 1 0 0 0 0 59 56 1 0 0 0 0 59 60 1 1 0 0 0 59 61 1 0 0 0 0 61 62 1 6 0 0 0 61 63 1 0 0 0 0 63 54 1 0 0 0 0 63 64 1 1 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 65 67 2 0 0 0 0 52 68 1 0 0 0 0 68 69 1 1 0 0 0 68 70 1 0 0 0 0 70 71 1 0 0 0 0 32 72 1 0 0 0 0 72 73 1 0 0 0 0 72 74 2 0 0 0 0 20 75 1 6 0 0 0 75 76 1 0 0 0 0 76 77 2 0 0 0 0 76 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 85 86 1 0 0 0 0 86 87 1 0 0 0 0 87 88 1 0 0 0 0 88 89 1 0 0 0 0 89 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 M END > DB15423 > drugbank > CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)[C@H](C)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@H]([C@@H](NC(C)=O)C=O)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)[C@H](O)CO)C(N)=O)OC(=O)CCCCCCCCCCCCCCC > InChI=1S/C65H116N6O21/c1-8-10-12-14-16-18-20-22-24-26-28-30-32-34-54(79)87-41-48(90-55(80)35-33-31-29-27-25-23-21-19-17-15-13-11-9-2)42-88-64(86)44(4)67-53(78)37-36-49(61(66)83)71-62(84)43(3)68-63(85)45(5)89-59(50(38-72)69-46(6)75)60(51(77)39-73)92-65-56(70-47(7)76)58(82)57(81)52(40-74)91-65/h38,43-45,48-52,56-60,65,73-74,77,81-82H,8-37,39-42H2,1-7H3,(H2,66,83)(H,67,78)(H,68,85)(H,69,75)(H,70,76)(H,71,84)/t43-,44-,45+,48+,49+,50-,51+,52+,56+,57+,58+,59+,60+,65-/m0/s1 > DNUXJWBKTMJNEP-JVSLBXKQSA-N > C65H116N6O21 > 1317.664 > 1316.819354779 > 18 > 208 > 147.72964571223795 > 0 > 11 > 0 > 0 > (2R)-1-{[(2S)-2-[(4R)-4-carbamoyl-4-[(2S)-2-[(2R)-2-{[(2R,3R,4R,5R)-2-acetamido-4-{[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,6-dihydroxy-1-oxohexan-3-yl]oxy}propanamido]propanamido]butanamido]propanoyl]oxy}-3-(hexadecanoyloxy)propan-2-yl hexadecanoate > 5.00 > 4.672522054333337 > -5.05 > 0 > 1 > 0 > 11.734484095317217 > 11.369769655930957 > -3.5178949240000184 > 413.3999999999999 > 336.0027000000001 > 58 > 0 > 1.18e-02 g/l > (2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one > 0 > DB15423 > investigational > Disaccharide tripeptide glycerol dipalmitoyl $$$$