Mrv1909 09232118432D 65 71 0 0 0 0 999 V2000 3.0231 -5.2195 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2859 -5.6607 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2859 -6.4848 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0085 -4.3709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7018 -5.6171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4678 -1.9078 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7018 -6.4848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4909 -6.7710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4909 -5.4280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0133 -1.8206 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0231 -6.8825 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2195 -2.3442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5456 -2.2425 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3600 -1.8206 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7018 -3.9928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7721 -1.1079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9527 -1.5297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7721 -2.5333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9527 -2.9552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5963 -2.5333 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.1940 -2.2425 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1137 -1.8545 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5963 -1.1079 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4678 -2.7467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7260 -1.4956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7769 -2.9552 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8546 -1.9273 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7018 -3.1537 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.7769 -1.5297 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8557 -1.4472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8327 -1.8255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6522 -1.4036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5731 -1.8545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0157 -6.0438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4909 -4.5891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2859 -3.9491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9381 -4.1818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0231 -2.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0231 -1.8692 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1137 -2.7467 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8546 -1.1466 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9381 -3.2847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3006 -4.8218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4777 -1.1466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2195 -0.7297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3006 -1.4472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5091 -2.3056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0374 -7.7067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0183 -2.2425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0086 -3.2461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1891 -3.6678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4000 -6.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8557 -0.6278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0086 -0.3951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1891 -0.8120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6037 -3.1537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5528 -0.7152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5091 -3.0619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1638 -1.9273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5914 -3.9588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0464 -0.7057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6993 -3.7532 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8877 -3.0904 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1992 -7.6454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0276 -4.6321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 1 4 1 0 0 0 0 5 1 1 0 0 0 0 6 24 1 1 0 0 0 7 5 2 0 0 0 0 8 3 1 0 0 0 0 9 2 1 0 0 0 0 10 23 1 0 0 0 0 11 7 1 0 0 0 0 6 12 1 0 0 0 0 13 31 1 1 0 0 0 14 32 1 1 0 0 0 15 4 1 0 0 0 0 16 14 1 0 0 0 0 17 13 1 0 0 0 0 18 14 1 0 0 0 0 19 13 1 0 0 0 0 20 18 1 0 0 0 0 21 29 1 0 0 0 0 22 40 1 0 0 0 0 23 16 1 0 0 0 0 24 28 1 0 0 0 0 25 39 1 0 0 0 0 26 19 1 0 0 0 0 27 12 1 0 0 0 0 28 15 1 0 0 0 0 29 17 1 0 0 0 0 30 33 2 0 0 0 0 10 31 1 1 0 0 0 22 32 1 6 0 0 0 33 46 1 0 0 0 0 34 9 1 0 0 0 0 35 9 2 0 0 0 0 36 4 2 0 0 0 0 37 35 1 0 0 0 0 38 28 1 0 0 0 0 39 38 1 0 0 0 0 40 42 1 0 0 0 0 41 45 1 0 0 0 0 42 37 2 0 0 0 0 2 43 1 6 0 0 0 44 6 1 0 0 0 0 45 44 1 0 0 0 0 39 46 1 0 0 0 0 47 27 1 0 0 0 0 11 48 1 1 0 0 0 21 49 1 1 0 0 0 20 50 1 6 0 0 0 26 51 1 6 0 0 0 52 7 1 0 0 0 0 53 30 1 0 0 0 0 23 54 1 6 0 0 0 29 55 1 6 0 0 0 40 56 1 6 0 0 0 41 57 1 6 0 0 0 47 58 1 0 0 0 0 59 47 1 0 0 0 0 60 50 1 0 0 0 0 11 3 1 0 0 0 0 34 8 1 0 0 0 0 25 6 1 0 0 0 0 30 22 1 0 0 0 0 41 27 1 0 0 0 0 10 20 1 0 0 0 0 21 26 1 0 0 0 0 39 61 1 6 0 0 0 28 62 1 6 0 0 0 27 63 1 6 0 0 0 3 64 1 6 0 0 0 1 65 1 1 0 0 0 M END > DBMET03415 > drugbank > [H][C@@]12OC\C3=C/C=C/[C@H](C)[C@H](O[C@H]4C[C@H](OC)[C@@H](O[C@H]5C[C@H](O)[C@@H](O)[C@H](C)O5)[C@H](C)O4)\C(C)=C\C[C@]4([H])C[C@@]([H])(C[C@]5(CC[C@H](C)[C@]([H])(O5)C(C)C)O4)OC(=O)[C@]([H])(C=C(C)[C@H]1O)[C@@]23O > InChI=1S/C46H70O14/c1-23(2)40-26(5)15-16-45(60-40)21-32-18-31(59-45)14-13-25(4)41(57-37-20-35(52-9)42(29(8)55-37)58-36-19-34(47)39(49)28(7)54-36)24(3)11-10-12-30-22-53-43-38(48)27(6)17-33(44(50)56-32)46(30,43)51/h10-13,17,23-24,26,28-29,31-43,47-49,51H,14-16,18-22H2,1-9H3/b11-10+,25-13+,30-12+/t24-,26-,28-,29-,31+,32-,33-,34-,35-,36-,37-,38+,39-,40+,41-,42-,43+,45+,46+/m0/s1 > FUXJVOKMEQOBGK-HPKHOCSBSA-N > C46H70O14 > 847.052 > 846.476556934 > 13 > 130 > -4.652813118763152e-06 > 91.55290402241579 > 0 > 4 > 0 > 0 > (1'R,2R,4'S,5S,6R,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-12'-{[(2R,4S,5S,6S)-5-{[(2S,4S,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-21',24'-dihydroxy-5,11',13',22'-tetramethyl-6-(propan-2-yl)-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1^{4,8}.0^{20,24}]pentacosane]-10',14',16',22'-tetraen-2'-one > 3.74 > 4.7380504870000015 > -4.79 > 1 > 0 > 7 > 0 > 13.131559862572612 > 12.45574931276423 > -3.2525606463964585 > 181.06 > 220.97540000000015 > 6 > 0 > 1.36e-02 g/l > (1'R,2R,4'S,5S,6R,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-6-[(2S)-butan-2-yl]-12'-{[(2R,4S,5S,6S)-5-{[(2S,4S,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-21',24'-dihydroxy-5,11',13',22'-tetramethyl-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1^{4,8}.0^{20,24}]pentacosane]-10',14',16',22'-tetraen-2'-one > 0 > DBMET03415 > 3''-o-Desmethyl-ivermectin B1b > UH82EL4ASQ $$$$