Mrv1572004251617572D 93 96 0 0 1 0 999 V2000 -10.4787 -0.5056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0498 -1.3306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6209 -1.3306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3318 -2.5632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7643 -0.0931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7630 -0.5056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0485 -0.0931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4774 -0.0931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3340 -0.5056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1919 -0.5056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6196 -0.0931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9064 -0.0931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9051 -0.5056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9700 0.2576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8632 1.6825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7927 0.3192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6859 1.7442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4817 4.1975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0381 5.2523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8397 3.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1221 2.3903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3541 2.0889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7703 4.8723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3353 -0.0931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1703 -1.2428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0631 0.6749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0674 -1.9947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0498 -0.5056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6209 -0.5056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0997 -2.2618 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.5052 0.9392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1506 1.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8920 -2.0194 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2383 -0.0931 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5177 -0.7381 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6590 4.2591 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4504 4.6733 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1247 1.4976 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1906 -0.0931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2227 -1.4460 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1943 3.5775 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3951 1.4976 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8194 3.9355 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6826 0.8776 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2178 1.5592 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0588 2.3019 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7527 -0.7381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0321 -0.0931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2115 2.3019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0761 3.5775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0477 -1.4460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4510 3.9355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6624 3.3925 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7671 1.8759 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7091 2.6033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4762 -0.5056 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4343 -1.2028 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7990 3.0164 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3335 0.6749 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4713 3.0164 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6352 4.0584 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8360 -1.2028 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7447 -2.7762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9733 1.1242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3568 -2.7011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3011 5.0024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6365 4.8085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9474 1.5592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1906 0.7319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3246 0.1343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5758 2.3025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1916 -1.3429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7465 -0.5056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9795 2.6033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6114 4.2591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1707 -2.2618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 4.7238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.7643 -0.9181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9064 -0.9181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4547 -1.7474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4957 -2.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9528 0.3194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9565 -0.1333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0170 3.5158 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2013 5.4598 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6980 1.4359 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3457 -0.6302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7295 2.8959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5724 1.4359 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0626 3.1471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0405 1.6209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8599 0.8159 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8268 2.0005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5 1 1 0 0 0 0 7 6 1 0 0 0 0 8 6 1 0 0 0 0 9 7 1 0 0 0 0 10 8 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 16 14 1 0 0 0 0 17 15 2 0 0 0 0 20 18 1 0 0 0 0 22 21 1 0 0 0 0 23 19 1 0 0 0 0 28 2 1 0 0 0 0 28 5 1 0 0 0 0 28 24 1 0 0 0 0 29 3 1 0 0 0 0 29 12 1 0 0 0 0 29 24 1 0 0 0 0 30 4 1 0 0 0 0 31 14 2 0 0 0 0 31 15 1 0 0 0 0 32 16 2 0 0 0 0 32 17 1 0 0 0 0 33 25 1 0 0 0 0 33 27 1 0 0 0 0 34 26 1 0 0 0 0 35 25 1 0 0 0 0 36 18 1 0 0 0 0 37 19 1 0 0 0 0 38 26 1 0 0 0 0 39 13 1 0 0 0 0 40 30 1 1 0 0 0 41 36 1 1 0 0 0 43 37 1 0 0 0 0 44 31 1 0 0 0 0 42 45 1 1 0 0 0 45 44 1 0 0 0 0 46 38 1 0 0 0 0 47 34 1 0 0 0 0 48 35 1 0 0 0 0 49 42 1 0 0 0 0 50 43 1 0 0 0 0 51 40 1 0 0 0 0 52 41 1 0 0 0 0 53 20 1 0 0 0 0 54 21 1 0 0 0 0 55 22 1 0 0 0 0 46 55 1 6 0 0 0 34 56 1 6 0 0 0 56 39 2 0 0 0 0 57 40 1 0 0 0 0 57 47 2 0 0 0 0 58 41 1 0 0 0 0 58 49 2 0 0 0 0 59 42 1 0 0 0 0 59 48 2 0 0 0 0 60 46 1 0 0 0 0 60 50 2 0 0 0 0 61 23 1 0 0 0 0 61 43 1 0 0 0 0 61 52 1 0 0 0 0 62 27 1 0 0 0 0 62 35 1 0 0 0 0 62 51 1 0 0 0 0 30 63 1 1 0 0 0 64 32 1 0 0 0 0 33 65 1 1 0 0 0 36 66 1 1 0 0 0 37 67 1 1 0 0 0 38 68 1 6 0 0 0 39 69 1 4 0 0 0 44 70 1 1 0 0 0 45 71 1 1 0 0 0 47 72 1 4 0 0 0 48 73 1 4 0 0 0 49 74 1 4 0 0 0 50 75 1 4 0 0 0 76 51 2 0 0 0 0 77 52 2 0 0 0 0 78 28 1 0 0 0 0 79 29 1 0 0 0 0 30 80 1 1 0 0 0 33 81 1 6 0 0 0 34 82 1 6 0 0 0 35 83 1 1 0 0 0 36 84 1 1 0 0 0 37 85 1 6 0 0 0 38 86 1 6 0 0 0 40 87 1 1 0 0 0 41 88 1 1 0 0 0 42 89 1 1 0 0 0 43 90 1 1 0 0 0 44 91 1 1 0 0 0 45 92 1 1 0 0 0 46 93 1 6 0 0 0 M END > CHEM022126 > chemdb > [H]C(C)(CC)CC([H])(C)CCCCCCCCC(O)=N[C@@]1([H])C[C@@]([H])(O)[C@@]([H])(NCCN)N=C(O)[C@@]2([H])N(CC[C@]2([H])O)C(=O)[C@@]([H])(N=C(O)[C@@]([H])(N=C(O)[C@]2([H])C[C@@]([H])(O)CN2C(=O)[C@@]([H])(N=C1O)[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 > JYIKNQVWKBUSNH-OGZDCFRISA-N > C52H88N10O15 > 1093.331 > 1092.643062174 > 23 > 165 > 116.45859270140858 > 0 > 16 > 0 > 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]-5,8,11,17,20,23,25-heptahydroxy-15-[(1R)-1-hydroxyethyl]-2,14-dioxo-1,4,7,13,16,22-hexaazatricyclo[22.3.0.0⁹,¹³]heptacosa-4,7,16,22-tetraen-18-yl]-10,12-dimethyltetradecanimidic acid > 0.67 > -4.947535383345368 > -4.09 > 1 > 4 > 2 > 3.4953102425343556 > 2.8865107475496443 > 9.94017169719943 > 429.48 > 281.3881999999999 > 23 > 0 > 8.84e-02 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]-5,8,11,17,20,23,25-heptahydroxy-15-[(1R)-1-hydroxyethyl]-2,14-dioxo-1,4,7,13,16,22-hexaazatricyclo[22.3.0.0⁹,¹³]heptacosa-4,7,16,22-tetraen-18-yl]-10,12-dimethyltetradecanimidic acid > 0 > Caspofungin > 179463-17-3 $$$$