12544 -OEChem-10191719373D 75 78 0 1 0 0 0 0 0999 V2000 -3.5032 -1.5620 -2.0263 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6012 2.2781 -2.4723 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0016 -0.7590 -1.2800 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1900 2.0020 -0.5451 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1510 1.0174 -1.1217 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1890 -0.1159 0.6110 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3192 -1.0675 -0.2341 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3864 -0.3140 0.7381 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7728 -1.1376 0.2576 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3132 0.3228 0.4275 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8066 0.3372 0.9323 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9544 -0.4931 -0.0158 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6933 -0.4958 -0.0524 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8833 1.1342 0.8275 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3537 1.2037 1.2757 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6661 -1.9785 -0.6739 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5724 -2.3698 -0.5096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9126 -1.9638 -0.4919 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1440 -1.9193 -0.2772 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3910 1.7772 1.0345 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3147 -0.9310 2.1570 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2218 -0.1567 0.7567 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.9392 0.2246 -1.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9218 -0.2662 2.3581 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5939 2.4629 -0.3097 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4988 1.6312 -1.2081 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5018 -0.3629 -0.0785 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1654 1.2936 1.2503 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7866 -0.0913 0.7049 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0349 -0.3680 -0.1165 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5174 -0.2890 0.0694 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0480 0.9566 -0.5925 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3280 -0.5113 -1.1861 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7849 -1.6375 1.2312 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2998 0.7743 -0.5740 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9310 0.1368 -0.9187 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6854 -0.6150 0.4083 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7920 1.6268 -0.1491 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3236 1.7428 1.5366 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6625 2.2529 1.2119 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4165 0.9280 2.3328 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3535 -3.0290 -0.6314 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7718 -3.1167 0.2670 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8460 -2.8145 -1.4710 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3516 -2.0566 -1.4917 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4676 -2.6332 0.1752 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7477 -2.4180 -1.0460 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2803 -2.4985 0.6442 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3698 1.7302 1.5330 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7716 2.4107 1.6783 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0991 -1.9443 2.1502 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3093 -0.3330 2.8278 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2949 -0.9978 2.6364 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3095 -0.8099 1.6341 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6382 -0.3578 -2.0092 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0238 0.2916 -1.9909 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9714 -0.3251 2.6709 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5151 -1.2773 2.4315 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4060 0.3520 3.1000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0419 3.4527 -0.1579 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6309 2.6523 -0.7988 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5070 1.5784 -0.7820 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4721 0.2828 -0.9660 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5362 -1.3938 -0.4508 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6552 -1.9057 -2.3512 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5165 1.3889 2.1218 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8387 1.9809 0.4632 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1229 1.6654 1.6175 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7109 2.3260 -2.8603 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8624 0.9556 1.0108 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8195 -0.7172 1.6042 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1091 0.2248 1.5648 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1757 -0.5499 0.9026 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5022 -1.0963 -0.6688 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5583 2.7996 -0.9817 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 65 1 0 0 0 0 2 26 1 0 0 0 0 2 69 1 0 0 0 0 3 30 2 0 0 0 0 4 32 1 0 0 0 0 4 75 1 0 0 0 0 5 32 2 0 0 0 0 6 30 1 0 0 0 0 6 31 1 0 0 0 0 6 72 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 17 1 0 0 0 0 7 33 1 0 0 0 0 8 12 1 0 0 0 0 8 14 1 0 0 0 0 8 21 1 0 0 0 0 9 10 1 0 0 0 0 9 16 1 0 0 0 0 9 34 1 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 10 35 1 0 0 0 0 11 13 1 0 0 0 0 11 20 1 0 0 0 0 11 24 1 0 0 0 0 12 18 1 0 0 0 0 12 22 1 0 0 0 0 12 36 1 0 0 0 0 13 19 1 0 0 0 0 13 23 1 0 0 0 0 13 37 1 0 0 0 0 14 15 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 19 1 0 0 0 0 16 42 1 0 0 0 0 17 18 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 25 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 22 27 1 0 0 0 0 22 28 1 0 0 0 0 22 54 1 0 0 0 0 23 26 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 25 26 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 26 62 1 0 0 0 0 27 29 1 0 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 28 66 1 0 0 0 0 28 67 1 0 0 0 0 28 68 1 0 0 0 0 29 30 1 0 0 0 0 29 70 1 0 0 0 0 29 71 1 0 0 0 0 31 32 1 0 0 0 0 31 73 1 0 0 0 0 31 74 1 0 0 0 0 M END > DB02123 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/GHCZAUBVMUEKKP-GYPHWSFCSA-N/SDF?record_type=3d > C[C@H](CCC(=O)NCC(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C > InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21-,24+,25+,26-/m1/s1 > GHCZAUBVMUEKKP-GYPHWSFCSA-N > C26H43NO5 > 449.6233 > 449.314123491 > 5 > 75 > -0.9994070314488637 > 52.05241387931321 > 1 > 4 > 0 > 0 > 2-[(4R)-4-[(1R,3aS,3bR,4R,5aS,7R,9aS,9bS,11aR)-4,7-dihydroxy-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanamido]acetic acid > 2.40 > 2.608022284 > -4.75 > 1 > -1 > 4 > -1 > 15.791653018199503 > 3.7732907141500656 > -0.4893021882063258 > 106.86000000000001 > 122.07729999999997 > 6 > 1 > 7.93e-03 g/l > biotin > 0 $$$$