Mrv1909 11151921272D 104111 0 0 0 0 999 V2000 11.5662 10.7940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.0137 -9.4764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9850 9.4887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6547 11.4284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8272 9.7874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.1738 -10.6324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.1884 -9.2902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.0160 -10.9311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4923 8.8176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.5087 -11.6022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8148 12.5844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.6072 -7.9849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3891 9.5255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.7649 -7.6862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6245 0.2535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3726 0.6217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3711 -1.2943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4054 0.3102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5515 12.1363 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 9.9726 12.2857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6641 -9.8488 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -8.2453 -11.1542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1756 -2.4743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2857 -2.7330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0261 -1.0533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4417 -3.5729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2390 4.1177 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.8466 -3.9561 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0667 5.7585 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.1815 -4.9259 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0766 1.5069 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6842 -1.3453 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2290 8.3694 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.3439 -7.5367 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8231 -0.0409 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7170 -1.6569 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3051 11.8008 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -8.3315 -10.3337 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.3316 -1.6344 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5911 -2.1518 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5045 -3.9817 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4853 4.4533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9065 4.6026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6002 -3.6206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7603 -4.7766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3992 5.2736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8202 5.4231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2677 -4.1055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4277 -5.2616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3252 3.2973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1792 -3.4711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9803 6.5791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8489 -5.4108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9873 10.9434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0736 10.1229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4347 -9.6259 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -13.3485 -10.4462 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.2337 11.2789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4062 9.6379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7672 -9.1410 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -12.5949 -10.7818 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.6524 9.9736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9274 -10.2969 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6578 2.8124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2654 -2.6507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6478 7.0641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7626 -6.2314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1474 12.0994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7440 1.9919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5979 -2.1658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8536 -8.3204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5616 7.8845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4300 -6.7163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2313 9.8242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5063 -10.1475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1629 0.6864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0167 -0.8604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5639 9.3392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5925 -9.3270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8102 9.6748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9251 -8.8421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6436 0.0453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2019 -0.9895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1428 9.1899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0113 -8.0216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1451 10.6447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7526 -10.4831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8040 0.1672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8877 -0.0456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2849 -0.4738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0729 -0.1746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3914 10.9803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7240 10.4953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0852 -9.9982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1715 -9.1776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4876 -0.7945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8964 -1.5706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6671 -0.8807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4115 -2.2380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5111 -1.7207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1062 -2.8192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0196 -3.3142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3551 -2.5605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1991 -3.4004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 58 1 0 0 0 0 1 62 1 0 0 0 0 2 60 1 0 0 0 0 2 63 1 0 0 0 0 3 62 1 0 0 0 0 3 74 1 0 0 0 0 4 54 1 0 0 0 0 5 55 1 0 0 0 0 63 6 1 6 0 0 0 6 75 1 0 0 0 0 56 7 1 1 0 0 0 57 8 1 1 0 0 0 9 59 1 0 0 0 0 61 10 1 6 0 0 0 11 68 1 0 0 0 0 12 71 1 0 0 0 0 13 84 1 0 0 0 0 14 85 1 0 0 0 0 15 88 2 0 0 0 0 16 89 2 0 0 0 0 17 90 2 0 0 0 0 18 91 2 0 0 0 0 19 37 1 0 0 0 0 20 37 2 0 0 0 0 21 38 1 0 0 0 0 22 38 2 0 0 0 0 23100 1 0 0 0 0 23103 1 0 0 0 0 24101 1 0 0 0 0 24104 1 0 0 0 0 25100 1 0 0 0 0 26101 1 0 0 0 0 27 42 1 0 0 0 0 27 43 1 0 0 0 0 27 50 1 0 0 0 0 28 44 1 0 0 0 0 28 45 1 0 0 0 0 28 51 1 0 0 0 0 29 46 1 0 0 0 0 29 47 1 0 0 0 0 29 52 1 0 0 0 0 30 48 1 0 0 0 0 30 49 1 0 0 0 0 30 53 1 0 0 0 0 31 69 1 0 0 0 0 31 76 1 0 0 0 0 32 70 1 0 0 0 0 32 77 1 0 0 0 0 33 72 1 0 0 0 0 33 84 2 0 0 0 0 34 73 1 0 0 0 0 34 85 2 0 0 0 0 35 82 1 0 0 0 0 35 96 1 0 0 0 0 36 83 1 0 0 0 0 36 97 1 0 0 0 0 37 92 1 0 0 0 0 38 94 1 0 0 0 0 39 98 1 0 0 0 0 39100 2 0 0 0 0 40 99 1 0 0 0 0 40101 2 0 0 0 0 41102 1 0 0 0 0 42 46 1 0 0 0 0 43 47 1 0 0 0 0 44 48 1 0 0 0 0 45 49 1 0 0 0 0 50 64 1 0 0 0 0 51 65 1 0 0 0 0 52 66 1 0 0 0 0 53 67 1 0 0 0 0 54 55 1 0 0 0 0 54 58 1 0 0 0 0 55 59 1 0 0 0 0 56 57 1 0 0 0 0 56 60 1 0 0 0 0 57 61 1 0 0 0 0 58 68 1 0 0 0 0 59 62 1 0 0 0 0 60 71 1 1 0 0 0 61 63 1 0 0 0 0 64 69 1 0 0 0 0 65 70 1 0 0 0 0 66 72 1 0 0 0 0 67 73 1 0 0 0 0 74 78 2 0 0 0 0 74 86 1 0 0 0 0 75 79 2 0 0 0 0 75 87 1 0 0 0 0 76 82 2 0 0 0 0 76 88 1 0 0 0 0 77 83 2 0 0 0 0 77 89 1 0 0 0 0 78 80 1 0 0 0 0 79 81 1 0 0 0 0 80 84 1 0 0 0 0 80 93 2 0 0 0 0 81 85 1 0 0 0 0 81 95 2 0 0 0 0 82 90 1 0 0 0 0 83 91 1 0 0 0 0 86 92 2 0 0 0 0 87 94 2 0 0 0 0 88 90 1 0 0 0 0 89 91 1 0 0 0 0 92 93 1 0 0 0 0 94 95 1 0 0 0 0 96 98 1 0 0 0 0 97 99 1 0 0 0 0 102103 1 0 0 0 0 102104 1 0 0 0 0 M CHG 4 19 -1 21 -1 37 1 38 1 M END > DB02903 > drugbank > NC(CO\C(O)=N\CCNC1=C(NCCCN2CCN(CCC\N=C(/O)C3=CC(=CC(OC4OC(CO)C(O)C(O)C4O)=C3)[N+]([O-])=O)CC2)C(=O)C1=O)CO\C(O)=N\CCNC1=C(NCCCN2CCN(CCC\N=C(/O)C3=CC(=CC(O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)=C3)[N+]([O-])=O)CC2)C(=O)C1=O > InChI=1S/C63H91N15O26/c64-37(33-99-62(93)71-11-9-67-46-44(50(83)52(46)85)65-5-1-13-73-17-21-75(22-18-73)15-3-7-69-58(91)35-25-38(77(95)96)29-40(27-35)101-60-56(89)54(87)48(81)42(31-79)103-60)34-100-63(94)72-12-10-68-47-45(51(84)53(47)86)66-6-2-14-74-19-23-76(24-20-74)16-4-8-70-59(92)36-26-39(78(97)98)30-41(28-36)102-61-57(90)55(88)49(82)43(32-80)104-61/h25-30,37,42-43,48-49,54-57,60-61,65-68,79-82,87-90H,1-24,31-34,64H2,(H,69,91)(H,70,92)(H,71,93)(H,72,94)/t37?,42-,43?,48+,49?,54+,55?,56-,57?,60+,61?/m1/s1 > HQTVCYHBYUXJDJ-ISUJOEFPSA-N > C63H91N15O26 > 1474.4815 > 1473.625968159 > 37 > 195 > 156.33192779580412 > 0 > 17 > 0 > 0 > (Z)-N-{3-[4-(3-{[2-({2-[(E)-[(2-amino-3-{[(E)-{2-[(2-{[3-(4-{3-[(Z)-[hydroxy(3-nitro-5-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methylidene]amino]propyl}piperazin-1-yl)propyl]amino}-3,4-dioxocyclobut-1-en-1-yl)amino]ethyl}-C-hydroxycarbonimidoyl]oxy}propoxy)(hydroxy)methylidene]amino]ethyl}amino)-3,4-dioxocyclobut-1-en-1-yl]amino}propyl)piperazin-1-yl]propyl}-3-nitro-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzene-1-carboximidic acid > -9.330150134492468 > 1 > 8 > 2 > 1.630692783560346 > 1.1122492079438813 > 8.776365030876443 > 589.24 > 366.24859999999995 > 42 > 0 > [(2R)-2-(4-aminobutanamido)-3-{[(4-methoxyphenyl)methyl]sulfanyl}propanamido]acetic acid > 0 > DB02903 > EXPT00781 > experimental > 1,3-bis-([[3-(4-{3-[3-nitro-5-(galactopyranosyloxy)-benzoylamino]-propyl}-piperazin-1-yl)-propylamino-3,4-dioxo-cyclobutenyl]-amino-ethyl]-amino-carbonyloxy)-2-amino-propane $$$$