Mrv1909 05201915222D 63 69 0 0 1 0 999 V2000 -6.8161 0.5033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1016 0.9158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1016 1.7408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3872 0.5033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6727 0.9158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6727 1.7408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9582 0.5033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2437 0.9158 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5293 0.5033 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5293 -0.3217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8148 0.9158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8148 1.7408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1003 0.5033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3859 0.9158 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3783 0.5288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1584 0.9418 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4244 0.1608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0233 1.0898 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4308 0.3725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0132 -0.3391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1882 -0.3333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4207 -1.0564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2457 -1.0623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6531 -1.7796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2356 -2.4912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4106 -2.4853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0031 -1.7680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5827 1.7443 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3396 1.4160 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8309 0.7532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4936 1.2445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0023 1.9073 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9083 2.7269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1514 3.0552 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0573 3.8748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4886 2.5639 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4925 3.3889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8159 3.0725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0055 3.8754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9694 2.9152 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5519 3.6268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2731 3.6209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6805 2.9036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6906 4.3325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5117 4.4129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6889 5.2187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9774 5.6362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3604 5.0885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4088 2.2402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3390 1.7712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0497 2.1901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8282 1.6168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3371 2.2662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6451 1.7328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8266 0.7699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1296 0.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9456 -0.1187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6165 -0.6435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2437 1.7408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9112 2.2257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6562 3.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8312 3.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5763 2.2257 0.0000 S 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 2 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 8 7 1 1 0 0 0 8 9 1 0 0 0 0 9 10 1 6 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 14 13 1 6 0 0 0 14 15 1 0 0 0 0 16 15 1 0 0 0 0 16 17 1 1 0 0 0 18 16 1 0 0 0 0 18 19 1 6 0 0 0 19 20 1 0 0 0 0 20 21 2 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 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 22 27 1 0 0 0 0 28 18 1 0 0 0 0 28 29 1 1 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 32 31 1 1 0 0 0 29 32 1 0 0 0 0 32 33 1 0 0 0 0 34 33 1 0 0 0 0 34 35 1 1 0 0 0 36 34 1 0 0 0 0 28 36 1 0 0 0 0 36 37 1 1 0 0 0 36 38 1 0 0 0 0 38 39 2 0 0 0 0 40 38 1 0 0 0 0 40 41 1 1 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 42 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 44 48 1 0 0 0 0 40 49 1 0 0 0 0 49 50 2 0 0 0 0 14 50 1 0 0 0 0 50 51 1 0 0 0 0 49 52 1 0 0 0 0 16 52 1 0 0 0 0 52 53 1 0 0 0 0 52 54 1 0 0 0 0 29 55 1 6 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 56 58 2 0 0 0 0 8 59 1 0 0 0 0 59 60 2 0 0 0 0 60 61 1 0 0 0 0 61 62 2 0 0 0 0 62 63 1 0 0 0 0 59 63 1 0 0 0 0 M END > DB15384 > drugbank > CC(C)OC(=O)N[C@H]([C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)C3=CC=CC=C3)[C@@H]3[C@@]4(CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](OC(=O)C3CCCC3)C(=C1C)C2(C)C)OC(C)=O)C1=CC=CS1 > InChI=1S/C46H57NO15S/c1-23(2)58-42(55)47-33(29-18-13-19-63-29)34(50)41(54)59-28-21-46(56)38(61-40(53)27-14-9-8-10-15-27)36-44(7,30(49)20-31-45(36,22-57-31)62-25(4)48)37(51)35(32(24(28)3)43(46,5)6)60-39(52)26-16-11-12-17-26/h8-10,13-15,18-19,23,26,28,30-31,33-36,38,49-50,56H,11-12,16-17,20-22H2,1-7H3,(H,47,55)/t28-,30-,31+,33-,34+,35+,36-,38-,44+,45-,46+/m0/s1 > SLGIWUWTSWJBQE-VLCCYYTCSA-N > C46H57NO15S > 896.01 > 895.344891313 > 10 > 120 > 91.5809263997908 > 0 > 4 > 0 > 0 > (1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-(acetyloxy)-12-(cyclopentanecarbonyloxy)-1,9-dihydroxy-15-{[(2R,3R)-2-hydroxy-3-{[(propan-2-yloxy)carbonyl]amino}-3-(thiophen-2-yl)propanoyl]oxy}-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl benzoate > 3.25 > 4.659154622666665 > -5.20 > 1 > 7 > 0 > 12.697299289628662 > 11.80569402180204 > -3.0481640379516897 > 230.51999999999995 > 221.90610000000004 > 16 > 0 > 5.72e-03 g/l > (2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one > 0 > DB15384 > investigational > Simotaxel > Simotaxel $$$$