Mrv0541 05041405192D 63 65 0 0 1 0 999 V2000 -5.2497 -0.8528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9209 -2.3602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5254 -5.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1812 -1.5697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4275 -1.9052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2698 -2.2040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1835 -3.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2597 -6.4557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4322 -4.8148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5683 -1.4940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8316 -1.9421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0992 -1.0091 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.8486 -2.0546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9271 -6.9407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7647 -4.3299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3687 -0.5966 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8838 -1.2640 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.3390 -1.2710 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6378 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0064 -1.7559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8838 0.0709 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.5853 -1.6065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3459 -5.6353 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6378 3.1729 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.6023 -1.7191 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.7601 -1.4203 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 1.9354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.6979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 2.1904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 0.8555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.7624 -2.8751 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -12.8409 -7.7611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.6808 -6.6051 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -11.0110 -4.6654 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1937 -0.5966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4252 -0.4505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9202 -2.5764 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -13.1664 -5.7215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0264 -2.1097 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.1998 -3.2137 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.0347 -3.2748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4743 -0.9759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5045 -2.3108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0749 -1.0390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7461 -2.5464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3220 -1.1584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1642 -1.4572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0992 -0.1841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -2.0486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6568 -2.1283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5867 -2.6617 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.9894 -1.6433 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -3.4105 -1.7927 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -11.8510 -3.5094 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4991 -1.7306 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7432 -1.3316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5351 -2.0117 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2527 -2.0914 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6986 0.1999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5 4 1 0 0 0 0 7 6 1 0 0 0 0 14 10 1 1 0 0 0 15 4 1 0 0 0 0 16 8 1 0 0 0 0 17 9 1 0 0 0 0 20 14 1 0 0 0 0 20 19 1 0 0 0 0 22 18 2 0 0 0 0 23 18 1 0 0 0 0 24 21 1 0 0 0 0 25 19 1 0 0 0 0 26 1 1 0 0 0 0 26 2 1 0 0 0 0 26 11 1 0 0 0 0 26 21 1 0 0 0 0 27 3 1 1 0 0 0 27 8 1 0 0 0 0 27 9 1 0 0 0 0 28 22 1 0 0 0 0 29 6 1 4 0 0 0 29 15 2 0 0 0 0 30 5 1 4 0 0 0 30 24 2 0 0 0 0 31 12 2 0 0 0 0 31 22 1 0 0 0 0 32 12 1 0 0 0 0 32 23 2 0 0 0 0 33 13 2 0 0 0 0 33 18 1 0 0 0 0 34 13 1 0 0 0 0 34 23 1 0 0 0 0 25 34 1 1 0 0 0 35 15 1 0 0 0 0 36 16 2 0 0 0 0 37 16 1 0 0 0 0 38 17 2 0 0 0 0 19 39 1 6 0 0 0 21 40 1 1 0 0 0 41 24 1 0 0 0 0 27 42 1 1 0 0 0 50 10 1 0 0 0 0 51 11 1 0 0 0 0 52 14 1 0 0 0 0 52 25 1 0 0 0 0 20 53 1 6 0 0 0 55 43 1 0 0 0 0 55 44 1 0 0 0 0 55 45 2 0 0 0 0 55 53 1 0 0 0 0 56 46 1 0 0 0 0 56 47 2 0 0 0 0 56 50 1 0 0 0 0 56 54 1 0 0 0 0 57 48 1 0 0 0 0 57 49 2 0 0 0 0 57 51 1 0 0 0 0 57 54 1 0 0 0 0 58 7 1 0 0 0 0 58 17 1 0 0 0 0 14 59 1 6 0 0 0 19 60 1 1 0 0 0 20 61 1 1 0 0 0 21 62 1 1 0 0 0 25 63 1 6 0 0 0 M CHG 5 35 -1 37 -1 41 -1 43 -1 44 -1 M END > DB03169 > drugbank > [H][C@](O)(C([O-])=NCCC([O-])=NCCSC(=O)C[C@@](C)(O)CC([O-])=O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])OP([O-])([O-])=O > InChI=1S/C27H44N7O20P3S/c1-26(2,21(40)24(41)30-5-4-15(35)29-6-7-58-17(38)9-27(3,42)8-16(36)37)11-51-57(48,49)54-56(46,47)50-10-14-20(53-55(43,44)45)19(39)25(52-14)34-13-33-18-22(28)31-12-32-23(18)34/h12-14,19-21,25,39-40,42H,4-11H2,1-3H3,(H,29,35)(H,30,41)(H,36,37)(H,46,47)(H,48,49)(H2,28,31,32)(H2,43,44,45)/p-5/t14-,19-,20-,21+,25-,27+/m1/s1 > CABVTRNMFUVUDM-VRHQGPGLSA-I > C27H39N7O20P3S > 906.62 > 906.118341949 > 22 > 97 > -4.919384341587713 > 78.80996554073297 > 0 > 6 > -5 > 0 > (3S)-5-({2-[(3-{[(2R)-4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-1-oxidobutylidene]amino}-1-oxidopropylidene)amino]ethyl}sulfanyl)-3-hydroxy-3-methyl-5-oxopentanoate > -0.14 > -4.772075384259963 > -2.04 > 1 > -5 > 3 > -5 > 1.8885134394877279 > 0.819352822789433 > 3.9238753325523317 > 442.2900000000001 > 224.4397000000001 > 24 > 0 > 9.00e+00 g/l > tetrahydrofolic acid > 0 > DB03169 > EXPT01758 > experimental > (S)-Hmg-Coa $$$$