Mrv1909 09302015112D 87 88 0 0 0 0 999 V2000 2.8408 -1.8043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5565 -1.3867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2728 -1.7960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5528 -0.5618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8806 -4.1003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5963 -3.6828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3125 -4.0921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5926 -2.8579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4352 -0.7291 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9501 -0.0618 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9502 -1.3968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1655 -0.3168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1655 -1.1419 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7126 0.6527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1252 1.3670 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9501 1.3671 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3626 0.6527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1252 2.7960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7126 2.0815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9501 2.7960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3626 2.0815 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9501 4.2251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3626 3.5106 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3626 4.9395 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1862 4.9405 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5979 5.6556 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5996 4.2266 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9496 5.6538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4247 4.2275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8380 3.5135 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8363 4.9425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8363 2.6842 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1077 3.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6227 3.7687 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6228 2.4337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4238 1.9696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8363 1.2552 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6615 1.2552 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0738 1.9697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5988 1.9696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4238 0.5406 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0740 0.5409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8989 1.9697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3114 2.6842 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8364 -0.1737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6613 -0.1784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4218 -0.8870 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8323 -1.6026 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8064 -0.4730 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0904 -0.8830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0874 -1.7080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6613 -1.5998 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.0763 -2.3130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0714 -0.8840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4200 -2.3173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9013 -2.3101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6662 -3.0288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0811 -3.7419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9061 -3.7391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3162 -3.0233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3211 -4.4523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8775 4.5533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4188 5.6562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8308 6.3711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6514 6.3720 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5660 3.7179 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8504 4.1355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1341 3.7261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8541 4.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2949 3.7261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2949 2.9010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5803 4.1386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5803 2.4885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7239 3.7261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7239 2.9010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0094 4.1386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0094 2.4885 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1530 3.7261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1530 2.9010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4385 4.1386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4385 2.4885 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0093 1.6635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4383 1.6635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4981 -1.6269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1876 0.6527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0172 -0.1387 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1862 3.5093 0.0000 H 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 2 4 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 10 9 1 0 0 0 0 11 9 1 0 0 0 0 12 10 1 0 0 0 0 13 11 1 0 0 0 0 13 12 1 0 0 0 0 15 14 1 0 0 0 0 17 10 1 0 0 0 0 16 17 1 1 0 0 0 20 18 2 0 0 0 0 15 19 1 6 0 0 0 21 20 1 0 0 0 0 16 15 1 0 0 0 0 16 21 1 0 0 0 0 23 20 1 0 0 0 0 23 22 1 6 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 6 0 0 0 25 27 1 0 0 0 0 24 28 1 6 0 0 0 27 29 1 0 0 0 0 30 29 1 1 0 0 0 29 31 2 0 0 0 0 34 33 1 0 0 0 0 35 33 1 0 0 0 0 30 34 1 0 0 0 0 32 35 1 0 0 0 0 32 30 1 0 0 0 0 37 36 1 1 0 0 0 32 36 1 0 0 0 0 38 37 1 0 0 0 0 39 38 1 0 0 0 0 36 40 2 0 0 0 0 37 41 1 0 0 0 0 38 42 1 6 0 0 0 39 43 1 0 0 0 0 43 44 1 0 0 0 0 41 45 1 0 0 0 0 45 46 2 0 0 0 0 47 45 1 1 0 0 0 47 48 1 0 0 0 0 49 50 1 0 0 0 0 50 51 2 0 0 0 0 9 50 1 0 0 0 0 49 47 1 0 0 0 0 48 52 1 0 0 0 0 52 53 1 0 0 0 0 52 54 1 6 0 0 0 48 55 1 6 0 0 0 53 56 2 0 0 0 0 53 57 1 0 0 0 0 57 58 2 0 0 0 0 58 59 1 0 0 0 0 59 60 2 0 0 0 0 56 60 1 0 0 0 0 59 61 1 0 0 0 0 34 62 1 6 0 0 0 26 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 23 66 1 1 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 67 69 2 0 0 0 0 72 70 1 0 0 0 0 73 71 1 0 0 0 0 68 72 1 0 0 0 0 76 74 1 0 0 0 0 77 75 1 0 0 0 0 70 76 1 0 0 0 0 71 77 1 0 0 0 0 79 78 1 0 0 0 0 80 78 1 0 0 0 0 81 79 1 0 0 0 0 74 80 1 0 0 0 0 75 81 1 0 0 0 0 77 82 1 1 0 0 0 81 83 1 1 0 0 0 13 84 1 6 0 0 0 17 85 2 0 0 0 0 9 86 1 6 0 0 0 23 87 1 0 0 0 0 M END > DBSALT000020 > drugbank > CC(O)=O.CC(O)=O.[H][C@@]12C[C@@H](O)CN1C(=O)[C@@H](NC(=O)[C@]([H])(C[C@@H](O)[C@@H](NCCN)NC(=O)[C@@H]1[C@@H](O)CCN1C(=O)[C@@H](NC(=O)[C@@H](NC2=O)[C@H](O)[C@@H](O)C1=CC=C(O)C=C1)[C@H](O)CCN)NC(=O)CCCCCCCC[C@@H](C)C[C@@H](C)CC)[C@@H](C)O > InChI=1S/C52H88N10O15.2C2H4O2/c1-5-28(2)24-29(3)12-10-8-6-7-9-11-13-39(69)56-34-26-38(68)46(55-22-21-54)60-50(75)43-37(67)19-23-61(43)52(77)41(36(66)18-20-53)58-49(74)42(45(71)44(70)31-14-16-32(64)17-15-31)59-48(73)35-25-33(65)27-62(35)51(76)40(30(4)63)57-47(34)72;2*1-2(3)4/h14-17,28-30,33-38,40-46,55,63-68,70-71H,5-13,18-27,53-54H2,1-4H3,(H,56,69)(H,57,72)(H,58,74)(H,59,73)(H,60,75);2*1H3,(H,3,4)/t28-,29+,30+,33+,34-,35-,36+,37-,38+,40-,41-,42-,43-,44-,45-,46-;;/m0../s1 > OGUJBRYAAJYXQP-IJFZAWIJSA-N > C56H96N10O19 > 1213.435 > 1212.685320911 > 18 > 181 > 1.989641179248313 > 115.02505994515184 > 0 > 16 > 0 > 0 > (10R,12S)-N-[(3S,6S,9S,11R,15S,18S,20R,21S,24S,25S)-3-[(1R)-3-amino-1-hydroxypropyl]-21-[(2-aminoethyl)amino]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexaazatricyclo[22.3.0.0^{9,13}]heptacosan-18-yl]-10,12-dimethyltetradecanamide; bis(acetic acid) > 0.17 > -4.824428610646292 > -3.47 > 1 > 2 > 4 > 2 > 11.287310993586564 > 8.752074792557577 > 9.75694406706686 > 412.03000000000003 > 278.77970000000005 > 23 > 0 > 3.67e-01 g/l > (1R,2R,4S,5S,7S)-7-{[(2S)-3-hydroxy-2-phenylpropanoyl]oxy}-9,9-dimethyl-3-oxa-9-azatricyclo[3.3.1.0^{2,4}]nonan-9-ium bromide > 0 > DBSALT000020 > Caspofungin acetate > DB00520 > Caspofungin > 179463-17-3 > VUW370O5QE $$$$