Mrv1909 06032104212D 68 73 0 0 1 0 999 V2000 0.0034 -3.5359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6912 -3.9643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6982 -3.9643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0034 -2.6688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6982 -3.1024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3929 -3.5359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3999 -3.5359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6912 -2.2404 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6982 -2.2404 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0946 -3.9643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3929 -2.6688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1017 -3.9643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3999 -2.6688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0491 -1.4696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0491 -0.6076 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3473 -0.1740 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7507 -0.1740 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7964 0.4308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3473 0.6825 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3403 -0.6076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4524 -0.6076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7507 0.6825 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6806 1.6997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3473 1.1162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0561 1.1162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3402 2.2672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0419 -0.1740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1543 -0.1740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1578 1.4321 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0419 0.6825 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3473 1.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8560 -0.6076 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3893 2.2350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8244 0.9021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7508 1.1162 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0491 2.4063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5507 -0.1740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8560 -1.4696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5507 -1.0412 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2033 2.2350 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6947 2.6688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4630 1.4321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7508 0.2543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7508 1.9781 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4455 0.6825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2525 -0.6076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9577 0.5647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1506 0.5647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6947 3.5306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9929 2.2350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7508 2.8400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4455 2.4063 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1471 1.1162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9929 3.9643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2911 2.6688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4455 3.2737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1471 1.9781 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2911 3.5306 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7508 3.7019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1471 3.7019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8489 2.4063 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1471 2.8400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5507 1.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8489 3.2737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2525 2.4063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5507 1.1162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3473 -1.0412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0419 1.5444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 6 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 7 13 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 1 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 16 67 1 6 0 0 0 17 21 1 1 0 0 0 17 22 1 0 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 19 25 1 0 0 0 0 19 26 1 1 0 0 0 20 27 1 0 0 0 0 21 28 1 0 0 0 0 22 25 1 0 0 0 0 22 29 1 6 0 0 0 23 26 1 0 0 0 0 24 30 1 0 0 0 0 24 31 2 0 0 0 0 27 30 1 0 0 0 0 28 32 1 0 0 0 0 29 33 1 0 0 0 0 29 34 1 0 0 0 0 30 35 1 0 0 0 0 30 68 1 6 0 0 0 31 36 1 0 0 0 0 32 37 1 0 0 0 0 32 38 1 0 0 0 0 32 39 1 6 0 0 0 33 40 2 0 0 0 0 33 41 1 0 0 0 0 34 42 2 0 0 0 0 35 43 1 1 0 0 0 35 44 1 0 0 0 0 35 45 1 0 0 0 0 36 44 1 0 0 0 0 37 46 1 0 0 0 0 37 47 1 0 0 0 0 37 48 1 0 0 0 0 40 42 1 0 0 0 0 41 49 1 0 0 0 0 41 50 2 0 0 0 0 44 51 1 6 0 0 0 44 52 1 0 0 0 0 45 53 1 0 0 0 0 49 54 2 0 0 0 0 50 55 1 0 0 0 0 52 56 1 6 0 0 0 52 57 1 0 0 0 0 53 57 1 0 0 0 0 54 58 1 0 0 0 0 55 58 2 0 0 0 0 56 59 1 0 0 0 0 56 60 2 0 0 0 0 57 61 1 0 0 0 0 57 62 1 6 0 0 0 61 63 1 0 0 0 0 61 64 1 6 0 0 0 63 65 1 0 0 0 0 63 66 1 0 0 0 0 M END > DBSALT003185 > drugbank > OC(=O)CC(O)(CC(O)=O)C(O)=O.[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.C6H8O7/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;7-3(8)1-6(13,5(11)12)2-4(9)10/h14-16,20-21,26-28,30,32-35H,12-13,17-19,22-25,45H2,1-11H3,(H,50,51);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t28-,30+,32-,33+,34-,35+,39-,40-,41-,42+,43+,44+;/m1./s1 > WKIRTJACGBEXBZ-FQGZCCSZSA-N > C50H75N5O11 > 922.174 > 921.546308255 > 8 > 141 > 0.0023189691289155477 > 84.71375437915837 > 0 > 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; 2-hydroxypropane-1,2,3-tricarboxylic acid > 3.28 > 4.899913244665163 > -6.32 > 1 > 0 > 7 > 0 > 4.389594362946544 > 9.75226134862815 > 125.38 > 230.84570000000014 > 14 > 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 > DBSALT003185 > Ibrexafungerp citrate > DB12471 > Ibrexafungerp > 1965291-08-0 > M4NU2SDX3E $$$$