Mrv1909 11182221092D 52 57 0 0 1 0 999 V2000 10.7279 6.6236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5693 5.7961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7695 5.4912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6505 4.6358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9320 4.1617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5056 3.4024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1443 2.8221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6249 3.2829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3667 2.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8150 1.7634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5417 2.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8029 1.7257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0079 1.5051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2223 1.2535 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7402 1.9229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2279 2.5883 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1517 3.3397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3577 4.1383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1497 4.3496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8598 3.6611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8451 4.7384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4387 4.1391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0114 2.3301 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8275 2.3036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9630 2.6617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9568 3.4867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2393 3.8938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4047 4.7020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8825 5.3882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2246 4.7944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5657 4.0433 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8990 5.5016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6940 5.7222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1761 5.0527 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9618 5.3043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7390 4.5656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9595 3.7706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2901 3.2885 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9653 6.1293 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6388 6.6780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1817 6.3876 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9522 7.2443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3741 7.9893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5279 3.4760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8655 4.0322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5341 2.6510 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7802 2.2056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0642 2.3946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8554 2.0607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5789 2.5072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2516 2.2439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2014 1.3794 0.0000 O 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 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 16 15 1 0 0 0 0 16 17 1 1 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 1 0 0 0 0 16 23 1 0 0 0 0 23 13 1 0 0 0 0 23 24 1 6 0 0 0 15 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 30 31 1 0 0 0 0 26 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 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 8 37 1 0 0 0 0 37 38 1 0 0 0 0 11 38 1 0 0 0 0 39 35 1 0 0 0 0 39 40 1 1 0 0 0 39 41 1 0 0 0 0 41 33 1 0 0 0 0 41 42 1 6 0 0 0 42 43 1 0 0 0 0 27 44 1 0 0 0 0 44 45 2 0 0 0 0 44 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 46 51 1 0 0 0 0 25 51 1 0 0 0 0 51 52 2 0 0 0 0 M END > DB17134 > drugbank > CCCCOC(C)C1=C(C)/C2=C/C3=N/C(/[C@@H](CCC(=O)OC)[C@@H]3C)=C3/C4=C(C(C)=C(N4)/C=C4\N=C(\C=C\1/N\2)[C@H](C)[C@H]4CC)C(=O)N(CCCC)C3=O > InChI=1S/C42H55N5O5/c1-10-13-17-47-41(49)37-25(7)32-20-33-27(12-3)22(4)29(43-33)21-34-36(26(8)52-18-14-11-2)24(6)31(44-34)19-30-23(5)28(15-16-35(48)51-9)39(45-30)38(42(47)50)40(37)46-32/h19-23,26-28,44,46H,10-18H2,1-9H3/b29-21-,30-19+,31-19-,32-20-,33-20-,34-21-,39-38-/t22-,23+,26?,27-,28+/m1/s1 > PPYDAYHKDYWTBT-JBKJMLRISA-N > C42H55N5O5 > 709.932 > 709.420319891 > 6 > 107 > 1.999923259169486 > 84.70320606327387 > 0 > 2 > 0 > 0 > methyl 3-[(12R,13R,22S,23S)-17-(1-butoxyethyl)-4-butyl-12-ethyl-13,18,22,27-tetramethyl-3,5-dioxo-4,8,24,25,26-pentaazahexacyclo[19.2.1.1^{6,9}.1^{11,14}.1^{16,19}.0^{2,7}]heptacosa-1,6,9(27),10,14(26),15,17,19,21(24)-nonaen-23-yl]propanoate > 6.74 > 8.289268471666666 > -5.19 > 1 > 0 > 6 > 0 > 15.27035428098809 > 13.665642542106017 > 6.319563867504325 > 130.27 > 203.7859 > 13 > 0 > 4.60e-03 g/l > methyl 3-[(12R,13R,22S,23S)-17-(1-butoxyethyl)-4-butyl-12-ethyl-13,18,22,27-tetramethyl-3,5-dioxo-4,8,24,25,26-pentaazahexacyclo[19.2.1.1^{6,9}.1^{11,14}.1^{16,19}.0^{2,7}]heptacosa-1,6,9(27),10,14(26),15,17,19,21(24)-nonaen-23-yl]propanoate > 0 > DB17134 > investigational > Methyl bacteriopurpurinimide > 3-(1-butyloxy)ethyl-3-deacetyl-bacteriopurpurin-18-n-butylimide methyl ester; 9,12-imino-2,21-metheno-7,4:14,17-dinitrilo-4h-pyrido(4,3-b)azacyclononadecine-16-propanoic acid, 10-(1-butoxyethyl)-19-butyl-5-ethyl-1,5,6,15,16,18,19,20-octahydro-6,11,15,22-tetramethyl-18,20-dioxo-, (5r,6r,15s,16s)-; Bacteriopurpurinimide-methyl ester; Photobac $$$$