Mrv1909 06032104212D 60 65 0 0 1 0 999 V2000 -3.1705 -0.1608 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4560 0.2517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7415 -0.1608 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7415 -0.9857 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4560 -1.3983 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1705 -0.9857 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0270 0.2516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3126 -0.1608 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3126 -0.9858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0270 -1.3983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0270 1.0767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3126 1.4891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4019 1.0766 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4019 0.2516 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1163 1.4891 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8308 1.0765 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8308 0.2515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1163 -0.1608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5453 1.4890 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2597 1.0765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9742 1.4890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2597 0.2515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8849 -1.3983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5993 -0.9857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3139 -1.3983 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.0283 -0.9857 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3139 -2.2233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5993 -2.6357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0283 -2.6357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3852 -3.0331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8849 0.2517 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9711 1.0717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7665 1.2848 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1900 0.5290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6077 -0.0532 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3878 1.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6010 2.4521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0189 3.0331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2218 2.8195 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0078 2.0269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5874 1.4406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8467 -0.8148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8467 -0.3346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4334 -0.0530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7415 -1.7084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4019 -0.5733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3126 0.6641 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4019 1.9016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1163 2.3141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4019 2.7266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8308 2.7266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8308 1.9015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5453 2.3141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5170 -1.6117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4560 -2.2233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2033 -1.8271 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 6.0283 -1.8271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7908 -2.5416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7908 -1.1126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6158 -2.5416 0.0000 O 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 1 6 1 0 0 0 0 6 5 1 0 0 0 0 3 7 1 0 0 0 0 8 7 1 0 0 0 0 9 8 1 0 0 0 0 10 9 1 0 0 0 0 4 10 1 0 0 0 0 7 11 2 0 0 0 0 12 11 1 0 0 0 0 13 12 1 0 0 0 0 14 13 1 0 0 0 0 8 14 1 0 0 0 0 13 15 1 0 0 0 0 16 15 1 0 0 0 0 17 16 1 0 0 0 0 18 17 1 0 0 0 0 14 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 6 23 1 1 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 1 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 1 31 1 6 0 0 0 32 31 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 31 1 0 0 0 0 32 36 1 0 0 0 0 37 36 2 0 0 0 0 38 37 1 0 0 0 0 39 38 2 0 0 0 0 40 39 1 0 0 0 0 41 40 2 0 0 0 0 36 41 1 0 0 0 0 5 42 1 1 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 3 44 1 1 0 0 0 4 45 1 6 0 0 0 14 46 1 1 0 0 0 8 47 1 6 0 0 0 13 48 1 6 0 0 0 15 49 1 6 0 0 0 49 50 2 0 0 0 0 49 51 1 0 0 0 0 16 52 1 6 0 0 0 19 53 1 6 0 0 0 25 54 1 6 0 0 0 5 55 1 6 0 0 0 56 57 2 0 0 0 0 56 58 1 0 0 0 0 56 59 1 0 0 0 0 56 60 1 0 0 0 0 M END > DBSALT003184 > drugbank > OP(O)(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.H3O4P/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;1-5(2,3)4/h14-16,20-21,26-28,30,32-35H,12-13,17-19,22-25,45H2,1-11H3,(H,50,51);(H3,1,2,3,4)/t28-,30+,32-,33+,34-,35+,39-,40-,41-,42+,43+,44+;/m1./s1 > OAKUEXTYOMFKTF-FQGZCCSZSA-N > C44H70N5O8P > 828.045 > 827.496201232 > 8 > 128 > 2.6609963208796734 > 0.0 > 1 > 2 > 0 > 0 > (1R,5S,6R,7R,10R,11R,14R,15R,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; phosphoric 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,15R,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; phosphoric acid > 0 > DBSALT003184 > Ibrexafungerp phosphate > DB12471 > Ibrexafungerp > 1965291-14-8 > 76HJ8T68WO $$$$