Mrv0541 02231217042D 67 70 0 0 1 0 999 V2000 7.8592 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 2.4750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4302 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 1.2375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1447 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -1.2375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1447 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -1.2375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9453 -0.5701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0013 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.6500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5724 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0203 -2.6756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6029 -2.4346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7779 -2.4346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3527 -0.7148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1353 -0.0287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1232 0.2775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6753 -0.3355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5357 0.9920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9062 0.2549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7217 0.3794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0013 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 0.8250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7158 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3427 0.8205 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -2.4750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.2881 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 2.0625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8592 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 2.0625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.7171 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 2.4750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.4315 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 2.0625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.1460 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7184 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 1 0 0 0 3 4 1 0 0 0 0 5 4 1 1 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 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 6 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 1 0 0 0 15 17 1 0 0 0 0 17 18 1 1 0 0 0 17 19 1 0 0 0 0 19 20 1 1 0 0 0 20 21 1 0 0 0 0 19 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 22 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 27 31 1 0 0 0 0 30 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 6 0 0 0 40 41 1 0 0 0 0 39 42 1 0 0 0 0 5 42 1 0 0 0 0 42 43 1 6 0 0 0 35 44 2 0 0 0 0 32 44 1 0 0 0 0 10 45 1 6 0 0 0 45 46 1 0 0 0 0 46 47 1 1 0 0 0 46 48 1 0 0 0 0 3 49 1 0 0 0 0 49 50 1 1 0 0 0 49 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 2 0 0 0 0 53 55 1 0 0 0 0 55 56 1 1 0 0 0 55 57 1 0 0 0 0 57 58 1 1 0 0 0 58 59 1 0 0 0 0 57 60 1 0 0 0 0 60 61 1 1 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 64 66 1 0 0 0 0 66 67 1 0 0 0 0 M END > DB03616 > drugbank > CO[C@H](C[C@H]1OC(=O)C[C@@H](C[C@@H](C)C[C@H](O)[C@@H](C)[C@H](OC)C2=COC(=N2)C2=COC(=N2)C2=COC(\C=C\C[C@H](OC)[C@H]1C)=N2)O[C@@H](N)O)[C@H](C)CCC(=O)[C@H](C)[C@@H](OC)[C@H](C)\C=C\N(C)CO > InChI=1S/C48H75N5O14/c1-27-19-33(66-48(49)58)21-43(57)67-41(22-40(60-9)28(2)15-16-37(55)30(4)44(61-10)29(3)17-18-53(7)26-54)32(6)39(59-8)13-12-14-42-50-35(24-63-42)46-52-36(25-65-46)47-51-34(23-64-47)45(62-11)31(5)38(56)20-27/h12,14,17-18,23-25,27-33,38-41,44-45,48,54,56,58H,13,15-16,19-22,26,49H2,1-11H3/b14-12+,18-17+/t27-,28-,29-,30+,31-,32-,33-,38+,39+,40-,41-,44+,45+,48+/m1/s1 > InChIKey=XYKNXOJYKRVXBX-LBCSWZFUSA-N > 15 > 102.94277306902731 > 0 > 4 > 945.531052133 > 0 > C48H75N5O14 > 0 > (10S,11R,12S,14S,16R,20R,21R,22S)-16-[(S)-amino(hydroxy)methoxy]-12-hydroxy-20-[(2R,3R,7R,8S,9R,10E)-11-[(hydroxymethyl)(methyl)amino]-2,8-dimethoxy-3,7,9-trimethyl-6-oxoundec-10-en-1-yl]-10,22-dimethoxy-11,14,21-trimethyl-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.1^{2,5}.1^{6,9}]hentriaconta-1(28),2(31),4,6(30),8,24,26(29)-heptaen-18-one > 3.68 > 4.867803188000002 > -4.61 > 946.1342 > 1 > 4 > 1 > 14.01711734413852 > 11.404210292683425 > 7.599906781191116 > 257.56 > 268.1182000000001 > 18 > 0 > 2.31e-02 g/l > (10S,11R,12S,14S,16R,20R,21R,22S)-16-[(S)-amino(hydroxy)methoxy]-12-hydroxy-20-[(2R,3R,7R,8S,9R,10E)-11-[(hydroxymethyl)(methyl)amino]-2,8-dimethoxy-3,7,9-trimethyl-6-oxoundec-10-en-1-yl]-10,22-dimethoxy-11,14,21-trimethyl-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.1^{2,5}.1^{6,9}]hentriaconta-1(28),2(31),4,6(30),8,24,26(29)-heptaen-18-one > 0 > DB03616 > experimental > Kabiramide C $$$$