Mrv1718010261720102D 74 81 0 0 1 0 999 V2000 4.0668 2.6021 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 2.1896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 1.3646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0668 0.9521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7812 1.3646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4957 0.9521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0832 0.2376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2102 0.5396 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9082 1.6665 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0668 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7812 -0.2854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -0.2854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.9521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 1.3646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -1.1104 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6378 -0.6979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0668 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7812 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0668 -0.6979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4957 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4957 -2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2803 -2.6029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7652 -1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4937 -2.3228 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4937 -1.5481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2803 -1.2680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7812 -2.7604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7812 -3.5854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0668 -2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -2.7604 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6378 -3.1729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -3.5854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 -3.9979 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3523 -4.4104 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -3.5854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2089 -3.9979 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4944 -4.4104 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4944 -3.5854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8647 -2.8482 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1241 -2.8482 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2201 -3.9979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2201 -4.8229 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2201 -5.6479 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4944 -5.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2089 -4.8229 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2089 -5.6479 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -5.2354 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6378 -5.6479 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -6.0604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -6.8854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 -4.8229 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9233 -4.4104 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -5.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0668 -5.6479 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9345 -5.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0208 -6.0559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7454 -6.8336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8277 -6.2275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1633 -6.9811 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2402 -5.5130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0607 -5.4267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6882 -4.8999 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 -2.3479 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3523 -1.9354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8532 -2.6029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0938 -2.9252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5308 -3.3623 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3683 -1.9354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8532 -1.2680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5983 -0.4834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 -1.5229 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9704 -2.0079 0.0000 H 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 2 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 6 9 1 0 0 0 0 4 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 3 15 1 0 0 0 0 15 16 1 0 0 0 0 17 12 1 0 0 0 0 17 18 1 1 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 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 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 22 28 1 0 0 0 0 23 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 2 0 0 0 0 19 31 1 0 0 0 0 32 31 1 0 0 0 0 32 33 1 6 0 0 0 32 34 1 0 0 0 0 35 34 1 0 0 0 0 35 36 1 6 0 0 0 35 37 1 0 0 0 0 38 37 1 0 0 0 0 38 39 1 6 0 0 0 38 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 40 43 1 0 0 0 0 44 43 1 0 0 0 0 44 45 1 1 0 0 0 44 46 1 0 0 0 0 47 46 1 0 0 0 0 47 38 1 0 0 0 0 47 48 1 1 0 0 0 47 49 1 0 0 0 0 49 50 1 6 0 0 0 49 51 1 0 0 0 0 51 52 1 0 0 0 0 49 53 1 0 0 0 0 53 35 1 0 0 0 0 53 54 1 1 0 0 0 53 55 1 0 0 0 0 55 56 1 0 0 0 0 44 57 1 0 0 0 0 57 58 2 0 0 0 0 58 59 1 0 0 0 0 58 60 1 0 0 0 0 60 61 1 0 0 0 0 60 62 2 0 0 0 0 62 63 1 0 0 0 0 62 64 1 0 0 0 0 57 64 1 0 0 0 0 65 32 1 0 0 0 0 65 66 1 6 0 0 0 65 67 1 0 0 0 0 67 68 1 0 0 0 0 67 69 1 0 0 0 0 67 70 1 0 0 0 0 70 71 1 0 0 0 0 71 72 2 0 0 0 0 73 71 1 0 0 0 0 73 17 1 0 0 0 0 65 73 1 0 0 0 0 73 74 1 1 0 0 0 M END > DBMET01761 > drugbank > [H]OC1=C(OC([H])([H])[H])C([H])=C(C([H])=C1O)[C@]1([H])C2=C([H])C3=C(OC([H])([H])O3)C([H])=C2[C@@]([H])(O[C@]2([H])O[C@]3([H])C([H])([H])O[C@]([H])(O[C@@]3([H])[C@]([H])(O[H])[C@@]2([H])O[H])C2=C([H])C([H])=C([H])S2)[C@@]2([H])C([H])([H])OC(=O)[C@]12[H] > InChI=1S/C31H30O13S/c1-37-19-6-12(5-16(32)24(19)33)22-13-7-17-18(41-11-40-17)8-14(13)27(15-9-38-29(36)23(15)22)43-31-26(35)25(34)28-20(42-31)10-39-30(44-28)21-3-2-4-45-21/h2-8,15,20,22-23,25-28,30-35H,9-11H2,1H3/t15-,20+,22+,23-,25+,26+,27+,28+,30+,31-/m0/s1 > HFNGFXBXLSRAKX-KHIFWGIGSA-N > C31H30O13S > 642.63 > 642.1407122 > 12 > 75 > 64.07807616826175 > 0 > 4 > 0 > 0 > (10R,11R,15R,16S)-16-{[(2R,4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-(thiophen-2-yl)-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-6-yl]oxy}-10-(3,4-dihydroxy-5-methoxyphenyl)-4,6,13-trioxatetracyclo[7.7.0.0^{3,7}.0^{11,15}]hexadeca-1,3(7),8-trien-12-one > 1.75 > 2.6381351363333345 > -3.82 > 0 > 8 > 0 > 12.21072781161299 > 9.473688852096275 > -3.6857288563510577 > 171.83 > 151.12720000000002 > 5 > 0 > 9.62e-02 g/l > (10R,11R,15R,16S)-16-{[(2R,4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-(thiophen-2-yl)-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-6-yl]oxy}-10-(3,4-dihydroxy-5-methoxyphenyl)-4,6,13-trioxatetracyclo[7.7.0.0^{3,7}.0^{11,15}]hexadeca-1,3(7),8-trien-12-one > 0 > DBMET01761 > Teniposide catechol > 42VL44PZQ8 $$$$