Mrv0541 02231214442D 77 80 0 0 0 0 999 V2000 -0.7403 3.8598 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5653 3.8598 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9778 3.1454 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3278 3.1454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8028 3.1454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7403 2.4309 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3278 1.7164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9096 1.0019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4971 0.2874 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3279 0.2874 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9096 -0.4271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2153 3.8598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9778 4.5743 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3278 4.5743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7403 1.0019 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4972 1.7164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7404 -0.4270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5654 -0.4270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3279 -1.1415 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4419 2.6064 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8028 4.5743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2153 5.2888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0403 5.2888 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2149 2.5830 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9538 2.9498 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5310 2.3603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1488 1.6293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3354 1.7668 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0914 3.7632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6429 -1.9040 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0151 -2.4392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6879 -2.0075 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4946 -1.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4504 -2.3225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4449 -2.0974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6785 -2.8886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0134 -1.4994 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0734 0.9676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4538 0.2356 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2492 1.0042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0101 -0.4599 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3905 -1.1920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9468 -1.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2147 -1.2285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1941 -2.6745 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9994 -2.8538 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2467 -3.6409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6362 -3.2822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5573 -2.2461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0694 -3.5790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5344 -4.2605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1766 -5.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3540 -5.0658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8890 -4.3843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6416 -5.6855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2780 0.1990 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7218 0.8945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5460 0.8580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9897 1.5535 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6585 -0.5330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4148 3.0496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7003 2.6371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7003 1.8121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4148 1.3996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1292 1.8121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1292 2.6371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9858 3.0496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2714 2.6371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2714 1.8121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9858 1.3996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5569 3.0496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8424 2.6371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5569 1.3996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1280 3.0496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4148 0.5746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9858 0.5746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1280 3.8746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 2 3 1 0 0 0 0 6 4 1 6 0 0 0 3 5 1 0 0 0 0 6 7 1 0 0 0 0 9 8 1 6 0 0 0 9 11 1 0 0 0 0 9 10 1 0 0 0 0 5 12 2 0 0 0 0 2 13 1 6 0 0 0 1 14 1 6 0 0 0 7 15 1 0 0 0 0 10 15 1 0 0 0 0 7 16 2 0 0 0 0 10 17 1 1 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 6 20 1 1 0 0 0 13 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 24 28 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 25 29 1 6 0 0 0 24 5 1 1 0 0 0 30 19 1 0 0 0 0 19 33 1 0 0 0 0 30 31 1 0 0 0 0 32 31 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 6 0 0 0 30 35 1 1 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 28 38 1 0 0 0 0 38 40 2 0 0 0 0 39 41 1 0 0 0 0 41 42 1 0 0 0 0 42 44 2 0 0 0 0 43 37 1 0 0 0 0 43 42 1 1 0 0 0 43 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 45 48 1 6 0 0 0 46 49 1 6 0 0 0 47 50 2 0 0 0 0 47 54 1 0 0 0 0 50 51 1 0 0 0 0 51 52 2 0 0 0 0 52 53 1 0 0 0 0 53 54 2 0 0 0 0 52 55 1 0 0 0 0 39 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 56 60 1 6 0 0 0 39 38 1 1 0 0 0 61 62 1 0 0 0 0 61 66 1 0 0 0 0 67 62 1 0 0 0 0 63 64 1 0 0 0 0 70 63 1 0 0 0 0 64 65 1 0 0 0 0 64 75 1 0 0 0 0 65 66 1 0 0 0 0 67 68 1 0 0 0 0 71 68 1 0 0 0 0 69 70 1 0 0 0 0 73 69 1 0 0 0 0 70 76 1 0 0 0 0 71 72 1 0 0 0 0 74 72 1 0 0 0 0 74 77 2 0 0 0 0 20 74 1 0 0 0 0 M END > DB00520 > drugbank > CCC(C)CC(C)CCCCCCCCC(=O)N[C@H]1C[C@@H](O)[C@@H](NCCN)NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC1=O)[C@@H](C)O)[C@H](O)[C@@H](O)C1=CC=C(O)C=C1)[C@H](O)CCN > InChI=1S/C52H88N10O15/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/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)/t28?,29?,30-,33-,34+,35+,36-,37+,38-,40+,41+,42+,43+,44+,45+,46+/m1/s1 > InChIKey=JYIKNQVWKBUSNH-OGZDCFRISA-N > 18 > 117.51790506775998 > 0 > 16 > 1092.643062196 > 0 > C52H88N10O15 > 0 > 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 > 0.17 > -4.824428610646292 > -3.47 > 1093.3131 > 1 > 4 > 2 > 11.287310993586567 > 8.752074792557577 > 9.75694406706686 > 412.03000000000003 > 278.7797 > 23 > 0 > 3.67e-01 g/l > 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 > 0 > DB00520 > approved > Caspofungin > Cancidas > Caspofungin acetate $$$$