Mrv1909 12141900422D 84 89 0 0 0 0 999 V2000 -9.7813 6.3938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7953 -5.9813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0668 7.6314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.9248 5.9813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.9248 7.6314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2242 -5.9813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3663 -7.6314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7953 -8.4564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.4957 8.4564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2242 -7.6314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.2102 4.7438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3663 -5.1563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0794 6.3938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2228 5.1563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2089 8.4564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0808 -3.9188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3649 5.1563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6518 5.1563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9233 4.7438 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -8.3523 4.7438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6532 -2.6813 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 12.3677 -3.9188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6364 7.2189 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3663 -0.2062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2074 6.3938 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3663 1.4437 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4943 7.2189 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7953 -2.6813 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6504 6.3938 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9374 3.9188 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.6378 5.1563 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 11.6532 -3.5063 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.5083 7.2189 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6364 6.3938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9219 7.6314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6518 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0808 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9219 5.9813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2074 7.2189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6518 1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0808 1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2102 6.3938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2102 7.2189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3509 7.6314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3663 -1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0808 -7.2189 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.7953 -7.6314 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4930 5.9813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3663 2.2687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4957 5.9813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4957 7.6314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0808 -6.3938 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.5098 -7.2189 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.7813 7.2189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5098 -6.3938 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0654 7.2189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0808 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2215 6.3938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6518 2.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4957 5.1563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3663 -5.9813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7799 7.6314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0808 -2.2687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9359 5.9813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6518 3.5063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3523 7.2189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2242 -5.1563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2089 7.6314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7953 -3.5063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6378 7.6314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9233 7.2189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5098 -4.7438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5098 -3.9188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3523 6.3938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9387 -4.7438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9233 6.3938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6378 5.9813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2242 -3.5063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9387 -3.9188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3649 5.9813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9374 4.7438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5083 6.3938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7939 5.9813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2228 5.9813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 50 1 0 0 0 0 1 54 1 0 0 0 0 2 52 1 0 0 0 0 2 55 1 0 0 0 0 3 54 1 0 0 0 0 3 66 1 0 0 0 0 4 42 1 0 0 0 0 5 43 1 0 0 0 0 55 6 1 6 0 0 0 6 67 1 0 0 0 0 46 7 1 1 0 0 0 47 8 1 1 0 0 0 9 51 1 0 0 0 0 53 10 1 6 0 0 0 11 60 1 0 0 0 0 12 61 1 0 0 0 0 13 80 1 0 0 0 0 13 83 1 0 0 0 0 14 81 1 0 0 0 0 14 84 1 0 0 0 0 15 68 2 0 0 0 0 16 69 2 0 0 0 0 17 80 2 0 0 0 0 18 81 2 0 0 0 0 19 31 1 0 0 0 0 20 31 2 0 0 0 0 21 32 1 0 0 0 0 22 32 2 0 0 0 0 23 34 1 0 0 0 0 23 35 1 0 0 0 0 23 44 1 0 0 0 0 24 36 1 0 0 0 0 24 37 1 0 0 0 0 24 45 1 0 0 0 0 25 38 1 0 0 0 0 25 39 1 0 0 0 0 25 48 1 0 0 0 0 26 40 1 0 0 0 0 26 41 1 0 0 0 0 26 49 1 0 0 0 0 27 62 1 0 0 0 0 27 68 1 0 0 0 0 28 63 1 0 0 0 0 28 69 1 0 0 0 0 29 64 1 0 0 0 0 29 80 1 0 0 0 0 30 65 1 0 0 0 0 30 81 1 0 0 0 0 31 77 1 0 0 0 0 32 79 1 0 0 0 0 33 82 1 0 0 0 0 34 38 1 0 0 0 0 35 39 1 0 0 0 0 36 40 1 0 0 0 0 37 41 1 0 0 0 0 42 43 1 0 0 0 0 42 50 1 0 0 0 0 43 51 1 0 0 0 0 44 56 1 0 0 0 0 45 57 1 0 0 0 0 46 47 1 0 0 0 0 46 52 1 0 0 0 0 47 53 1 0 0 0 0 48 58 1 0 0 0 0 49 59 1 0 0 0 0 50 60 1 0 0 0 0 51 54 1 0 0 0 0 52 61 1 1 0 0 0 53 55 1 0 0 0 0 56 62 1 0 0 0 0 57 63 1 0 0 0 0 58 64 1 0 0 0 0 59 65 1 0 0 0 0 66 70 2 0 0 0 0 66 74 1 0 0 0 0 67 72 2 0 0 0 0 67 75 1 0 0 0 0 68 71 1 0 0 0 0 69 73 1 0 0 0 0 70 71 1 0 0 0 0 71 76 2 0 0 0 0 72 73 1 0 0 0 0 73 78 2 0 0 0 0 74 77 2 0 0 0 0 75 79 2 0 0 0 0 76 77 1 0 0 0 0 78 79 1 0 0 0 0 82 83 1 0 0 0 0 82 84 1 0 0 0 0 M CHG 4 19 -1 21 -1 31 1 32 1 M END > DB02574 > drugbank > NC(COC(=O)NCCCN1CCN(CCCNC(=O)C2=CC(=CC(OC3OC(CO)C(O)C(O)C3O)=C2)[N+]([O-])=O)CC1)COC(=O)NCCCN1CCN(CCCNC(=O)C2=CC(=CC(O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)=C2)[N+]([O-])=O)CC1 > InChI=1S/C51H79N11O22/c52-33(29-79-50(73)55-7-3-11-59-17-13-57(14-18-59)9-1-5-53-46(71)31-21-34(61(75)76)25-36(23-31)81-48-44(69)42(67)40(65)38(27-63)83-48)30-80-51(74)56-8-4-12-60-19-15-58(16-20-60)10-2-6-54-47(72)32-22-35(62(77)78)26-37(24-32)82-49-45(70)43(68)41(66)39(28-64)84-49/h21-26,33,38-45,48-49,63-70H,1-20,27-30,52H2,(H,53,71)(H,54,72)(H,55,73)(H,56,74)/t33?,38-,39?,40+,41?,42+,43?,44-,45?,48+,49?/m1/s1 > RJLCAAJYVGPDFG-LNGNCPBTSA-N > C51H79N11O22 > 1198.2335 > 1197.540113267 > 25 > 163 > 125.7936640787607 > 0 > 13 > 0 > 0 > 2-amino-3-({[3-(4-{3-[(3-nitro-5-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)formamido]propyl}piperazin-1-yl)propyl]carbamoyl}oxy)propyl N-[3-(4-{3-[(3-nitro-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)formamido]propyl}piperazin-1-yl)propyl]carbamate > -0.03 > -4.823240761999997 > -3.24 > 1 > 6 > 3 > 12.60424560258079 > 12.009697845693587 > 8.717269835110873 > 458.8799999999998 > 292.2431999999999 > 32 > 0 > 6.91e-01 g/l > 2-amino-3-({[3-(4-{3-[(3-nitro-5-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)formamido]propyl}piperazin-1-yl)propyl]carbamoyl}oxy)propyl N-[3-(4-{3-[(3-nitro-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)formamido]propyl}piperazin-1-yl)propyl]carbamate > 0 > DB02574 > EXPT00780 > experimental > BV2 $$$$