Mrv1572004091621282D 71 73 0 0 0 0 999 V2000 2.8875 2.1872 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1.2797 -0.0422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3824 0.0048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8875 1.3622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5282 -1.2297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6243 2.2658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8875 3.0122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7124 2.1872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0624 2.1872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9260 -1.5267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3237 -1.8238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2684 -0.5284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6413 -0.5238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.3559 -2.5863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9270 -2.5863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.4993 -1.3488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6009 -1.6844 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.2125 -1.3488 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.0704 -0.5238 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.2137 -0.3364 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8672 0.6722 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4192 1.2853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1729 0.9497 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0867 0.1293 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5317 1.4259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4380 0.0910 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6999 -0.4227 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2886 1.5121 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8738 1.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6660 2.0725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7737 0.8447 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4845 -0.1677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9230 -0.5763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5940 0.9309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0975 -0.7198 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7435 -0.4901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8821 -0.4648 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7436 -1.4846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2284 -1.1575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4952 -1.0169 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0489 -1.0713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0537 0.3420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2799 -0.7619 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4614 -0.3568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3546 -1.3488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8930 -1.3140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4514 0.0449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0691 -1.7613 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6775 -1.0590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2907 -1.6111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7836 -1.3488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0691 -2.5863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8491 -0.2521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4980 -1.7613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0754 -1.3561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1191 -2.4180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6413 -1.3488 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.9270 -1.7613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3559 -1.7613 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.0704 -1.3488 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.6885 -1.9081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7848 -1.7613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4731 -1.6532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7848 -0.1113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3559 -0.1113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0862 -2.2052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2137 -1.7613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8707 -1.9503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9145 -3.0122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0423 -1.1433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8279 -0.8365 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 7 2 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 21 2 1 6 0 0 0 2 24 1 0 0 0 0 21 3 1 0 0 0 0 3 26 1 0 0 0 0 23 4 1 1 0 0 0 27 5 1 6 0 0 0 5 38 1 0 0 0 0 28 6 1 6 0 0 0 35 10 1 1 0 0 0 40 11 1 1 0 0 0 12 44 1 0 0 0 0 12 45 1 0 0 0 0 57 13 1 6 0 0 0 59 14 1 1 0 0 0 15 58 2 0 0 0 0 16 62 1 0 0 0 0 16 67 1 0 0 0 0 17 41 1 0 0 0 0 17 45 2 0 0 0 0 18 54 1 0 0 0 0 18 58 1 0 0 0 0 19 60 1 0 0 0 0 19 64 1 0 0 0 0 19 65 1 0 0 0 0 20 70 3 0 0 0 0 21 22 1 0 0 0 0 21 25 1 0 0 0 0 22 23 1 0 0 0 0 22 29 1 0 0 0 0 22 30 1 0 0 0 0 23 24 1 0 0 0 0 24 27 1 0 0 0 0 25 28 1 0 0 0 0 26 31 1 0 0 0 0 26 33 1 1 0 0 0 27 32 1 0 0 0 0 28 31 1 0 0 0 0 31 34 1 1 0 0 0 32 35 1 0 0 0 0 33 36 1 0 0 0 0 35 37 1 0 0 0 0 36 39 2 0 0 0 0 37 40 1 0 0 0 0 37 42 1 6 0 0 0 39 41 1 0 0 0 0 40 43 1 0 0 0 0 41 44 2 0 0 0 0 43 46 1 0 0 0 0 43 47 1 6 0 0 0 45 48 1 0 0 0 0 46 49 2 0 0 0 0 48 51 1 0 0 0 0 48 52 1 1 0 0 0 49 50 1 0 0 0 0 49 53 1 0 0 0 0 50 55 2 0 0 0 0 50 56 1 0 0 0 0 51 54 1 0 0 0 0 55 61 1 0 0 0 0 57 58 1 0 0 0 0 57 59 1 0 0 0 0 59 60 1 0 0 0 0 60 62 1 6 0 0 0 61 63 2 0 0 0 0 63 66 1 0 0 0 0 66 68 2 0 0 0 0 66 69 1 0 0 0 0 68 70 1 0 0 0 0 24 71 1 6 0 0 0 M END > DB02860 > drugbank > [H][C@@]1(O[C@]2(C[C@@H](O)[C@H](C)[C@H](C\C=C\C3=COC(=N3)[C@@H](C)CCNC(=O)[C@@H](O)[C@@H](O)[C@H](COC)N(C)C)O2)C(C)(C)[C@H]1OP(O)(O)=O)[C@H](C[C@H](O)[C@H](C)[C@H](O)[C@H](C)\C=C(/C)\C(\C)=C\C=C\C(\C)=C/C#N)OC > InChI=1S/C50H81N4O15P/c1-29(20-22-51)16-14-17-30(2)32(4)24-33(5)42(57)35(7)38(55)25-41(65-13)45-46(69-70(61,62)63)49(8,9)50(68-45)26-39(56)34(6)40(67-50)19-15-18-36-27-66-48(53-36)31(3)21-23-52-47(60)44(59)43(58)37(28-64-12)54(10)11/h14-18,20,24,27,31,33-35,37-46,55-59H,19,21,23,25-26,28H2,1-13H3,(H,52,60)(H2,61,62,63)/b16-14+,18-15+,29-20-,30-17+,32-24+/t31-,33+,34-,35-,37-,38-,39+,40-,41-,42+,43-,44-,45+,46-,50+/m0/s1 > FKAWLXNLHHIHLA-YCBIHMBMSA-N > C50H81N4O15P > 1009.185 > 1008.543604922 > 16 > 151 > 107.4576481038932 > 0 > 8 > 0 > 0 > {[(2R,3R,5R,7S,8S,9R)-2-[(1S,3S,4S,5R,6R,7E,9E,11E,13Z)-14-cyano-3,5-dihydroxy-1-methoxy-4,6,8,9,13-pentamethyltetradeca-7,9,11,13-tetraen-1-yl]-7-[(2E)-3-{2-[(2S)-4-[(2S,3S,4S)-4-(dimethylamino)-2,3-dihydroxy-5-methoxypentanamido]butan-2-yl]-1,3-oxazol-4-yl}prop-2-en-1-yl]-9-hydroxy-4,4,8-trimethyl-1,6-dioxaspiro[4.5]decan-3-yl]oxy}phosphonic acid > 3.65 > 1.7695262618265692 > -3.61 > 1 > 3 > -1 > 6.1715536166075395 > 1.1460295073660118 > 8.21607560207201 > 286.98999999999995 > 267.09610000000004 > 26 > 0 > 2.49e-01 g/l > [(2R,3R,5R,7S,8S,9R)-2-[(1S,3S,4S,5R,6R,7E,9E,11E,13Z)-14-cyano-3,5-dihydroxy-1-methoxy-4,6,8,9,13-pentamethyltetradeca-7,9,11,13-tetraen-1-yl]-7-[(2E)-3-{2-[(2S)-4-[(2S,3S,4S)-4-(dimethylamino)-2,3-dihydroxy-5-methoxypentanamido]butan-2-yl]-1,3-oxazol-4-yl}prop-2-en-1-yl]-9-hydroxy-4,4,8-trimethyl-1,6-dioxaspiro[4.5]decan-3-yl]oxyphosphonic acid > 0 > DB02860 > EXPT01080 > experimental > Calyculin A > (-)-calyculin A $$$$