Mrv0541 02231216182D 84 89 0 0 1 0 999 V2000 17.8105 -11.5500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.3980 -10.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5730 -10.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1605 -11.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3355 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9230 -10.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.9230 -12.2645 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.0980 -12.2645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6855 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4480 -12.2645 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 -12.9789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4480 -13.6934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6230 -13.6934 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.2105 -14.4079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3855 -14.4079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9730 -15.1224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1480 -15.1224 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7355 -15.8368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1480 -16.5513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9105 -15.8368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4980 -16.5513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6730 -16.5513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2605 -17.2658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4355 -17.2658 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0230 -17.9802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1980 -17.9802 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7855 -18.6947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9605 -18.6947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7855 -17.2658 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9605 -17.2658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1980 -16.5513 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7855 -15.8368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0230 -16.5513 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4355 -15.8368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2605 -15.8368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6730 -15.1224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4980 -15.1224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2605 -14.4079 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.6730 -13.6934 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.4355 -14.4079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2105 -12.9789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6230 -12.2645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8105 -10.1211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6355 -10.1211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0480 -9.4066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6355 -8.6921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.8730 -9.4066 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.2855 -10.1211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8730 -10.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2855 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1105 -11.5500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.5230 -10.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3480 -10.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7605 -11.5500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.5855 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9980 -12.2645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8230 -12.2645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2355 -12.9789 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0605 -12.9789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4730 -12.2645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.4730 -13.6934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2980 -13.6934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7105 -14.4079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5355 -14.4079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.9480 -15.1224 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 29.7730 -15.1224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.1855 -15.8368 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 31.0105 -15.8368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4230 -16.5513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.7730 -16.5513 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 30.1855 -17.2658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.9480 -16.5513 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 28.5355 -17.2658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.5355 -15.8368 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 27.7105 -15.8368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.2980 -15.1224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4730 -15.1224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0605 -14.4079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0605 -15.8368 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 25.2355 -15.8368 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 26.4730 -16.5513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.3480 -12.2645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5230 -12.2645 0.0000 C 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 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 25 24 1 6 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 6 0 0 0 28 29 1 0 0 0 0 27 30 1 0 0 0 0 30 31 1 1 0 0 0 30 32 1 0 0 0 0 32 33 1 6 0 0 0 32 34 1 0 0 0 0 25 34 1 0 0 0 0 34 35 1 1 0 0 0 23 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 21 38 1 0 0 0 0 37 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 2 0 0 0 0 14 42 1 0 0 0 0 42 43 1 0 0 0 0 11 43 1 0 0 0 0 2 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 2 0 0 0 0 46 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 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 59 60 1 0 0 0 0 60 61 2 0 0 0 0 60 62 1 0 0 0 0 62 63 2 0 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 66 65 1 6 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 1 6 0 0 0 69 70 1 0 0 0 0 68 71 1 0 0 0 0 71 72 1 1 0 0 0 71 73 1 0 0 0 0 73 74 1 6 0 0 0 73 75 1 0 0 0 0 66 75 1 0 0 0 0 75 76 1 1 0 0 0 64 77 2 0 0 0 0 77 78 1 0 0 0 0 78 79 2 0 0 0 0 62 79 1 0 0 0 0 78 80 1 0 0 0 0 80 81 1 0 0 0 0 80 82 2 0 0 0 0 55 83 1 0 0 0 0 83 84 1 0 0 0 0 52 84 1 0 0 0 0 M CHG 4 39 1 40 -1 80 1 81 -1 M END > DB02574 > drugbank > NC(COC(=O)NCCCN1CCN(CCCNC(=O)C2=CC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=CC(=C2)[N+]([O-])=O)CC1)COC(=O)NCCCN1CCN(CCCNC(=O)C2=CC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=CC(=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)/t38-,39-,40-,41-,42+,43+,44-,45-,48-,49-/m1/s1 > InChIKey=RJLCAAJYVGPDFG-SUFADMTCSA-N > 25 > 125.99038899166874 > 0 > 13 > 1197.540113267 > 0 > C51H79N11O22 > 0 > 2-amino-3-({[3-(4-{3-[(3-nitro-5-{[(2S,3R,4S,5S,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-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)formamido]propyl}piperazin-1-yl)propyl]carbamate > -0.03 > -4.823240761999997 > -3.24 > 1198.2335 > 1 > 6 > 3 > 12.604272010886703 > 12.009773917885422 > 8.877093993724575 > 464.24 > 294.25159999999994 > 32 > 0 > 6.91e-01 g/l > BV2 > 0 > DB02574 > experimental > BV2 $$$$