Mrv1909 06032104182D 55 61 0 0 1 0 999 V2000 -2.1432 -0.1647 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4272 0.2523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7114 -0.1647 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7114 -0.9851 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4272 -1.4022 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1432 -0.9851 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8546 -1.4022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5706 -0.9851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2865 -1.4022 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0025 -0.9851 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2865 -2.2226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5706 -2.6350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0025 -2.6350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3570 -3.0329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4872 -1.6127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8194 -0.8180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8194 -0.3362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4055 -0.0554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4272 -2.2304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.4022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7157 -0.9852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7157 -0.1648 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 0.2522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7159 1.4851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4272 1.0726 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4272 0.2522 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1431 -0.1648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8547 0.2521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8547 1.0725 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1432 1.4850 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1432 2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4273 2.7225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8547 2.7225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5707 1.4849 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2865 1.0725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0025 1.4849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2865 0.2521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5707 2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8547 1.9020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4272 -0.5726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4272 1.9021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7157 0.6647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7114 -1.7091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8546 0.2523 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9437 1.0695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7362 1.2842 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1613 0.5264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5790 -0.0558 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3600 1.6533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5748 2.4483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9930 3.0329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1934 2.8177 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9819 2.0251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5600 1.4366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 4 1 0 0 0 0 6 5 1 0 0 0 0 1 6 1 0 0 0 0 6 7 1 1 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 1 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 9 15 1 6 0 0 0 5 16 1 1 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 3 18 1 1 0 0 0 5 19 1 0 0 0 0 4 20 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 3 23 1 0 0 0 0 23 24 2 0 0 0 0 25 24 1 0 0 0 0 26 25 1 0 0 0 0 27 26 1 0 0 0 0 22 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 26 31 1 0 0 0 0 31 32 1 6 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 30 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 35 39 1 6 0 0 0 30 40 1 6 0 0 0 27 41 1 1 0 0 0 26 42 1 6 0 0 0 22 43 1 6 0 0 0 4 44 1 6 0 0 0 1 45 1 6 0 0 0 46 45 1 0 0 0 0 46 47 2 0 0 0 0 47 48 1 0 0 0 0 48 49 2 0 0 0 0 49 45 1 0 0 0 0 46 50 1 0 0 0 0 51 50 2 0 0 0 0 52 51 1 0 0 0 0 53 52 2 0 0 0 0 54 53 1 0 0 0 0 55 54 2 0 0 0 0 50 55 1 0 0 0 0 M END > DB12471 > drugbank > [H][C@]12CC[C@@]3([H])[C@@]4(C)COC[C@@]3(C[C@H]([C@@H]4OC[C@](C)(N)C(C)(C)C)N3N=CN=C3C3=CC=NC=C3)C1=CC[C@@]1(C)[C@H](C(O)=O)[C@](C)(CC[C@]21C)[C@H](C)C(C)C > InChI=1S/C44H67N5O4/c1-27(2)28(3)39(7)18-19-41(9)30-12-13-33-40(8)23-52-25-44(33,31(30)14-17-42(41,10)34(39)37(50)51)22-32(35(40)53-24-43(11,45)38(4,5)6)49-36(47-26-48-49)29-15-20-46-21-16-29/h14-16,20-21,26-28,30,32-35H,12-13,17-19,22-25,45H2,1-11H3,(H,50,51)/t28-,30+,32-,33+,34-,35+,39-,40-,41-,42+,43+,44+/m1/s1 > BODYFEUFKHPRCK-ZCZMVWJSSA-N > C44H67N5O4 > 730.051 > 729.519305657 > 8 > 120 > 2.6609963208796734 > 84.63982519601673 > 1 > 2 > 0 > 0 > (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-21-[(2R)-2-amino-2,3,3-trimethylbutoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-[5-(pyridin-4-yl)-1H-1,2,4-triazol-1-yl]-17-oxapentacyclo[13.3.3.0^{1,14}.0^{2,11}.0^{5,10}]henicos-2-ene-6-carboxylic acid > 3.28 > 4.899913244665163 > -6.32 > 1 > 0 > 7 > 0 > 4.389594362946544 > 9.75226134862815 > 125.38000000000001 > 230.84570000000005 > 9 > 0 > 3.46e-04 g/l > (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-21-[(2R)-2-amino-2,3,3-trimethylbutoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-[5-(pyridin-4-yl)-1,2,4-triazol-1-yl]-17-oxapentacyclo[13.3.3.0^{1,14}.0^{2,11}.0^{5,10}]henicos-2-ene-6-carboxylic acid > 0 > DB12471 > approved; investigational > Ibrexafungerp > (1S,4AR,6AS,7R,8R,10AR,10BR,12AR,14R,15R)-15-((2R)- 2-AMINO-2,3,3-TRIMETHYLBUTOXY)-1,6A,8,10A-TETRAMETHYL-8- ((2R)-3-METHYLBUTAN-2-YL)-14-(5-(PYRIDIN-4-YL)-1H-1,2,4- TRIAZOL-1-YL)-1,6,6A,7,8,9,10,10A,10B,11,12,12A-DODECAHYDRO-2H,4H-1,4A-PROPANOPHENANTHRO; enfumafungin derivative B-(1,3)-D-glucan synthestis inhibitor; Ibrexafungerp > Brexafemme > Brexafemme > Ibrexafungerp citrate; Ibrexafungerp phosphate $$$$