25022340 -OEChem-12152013183D 84 87 0 1 0 0 0 0 0999 V2000 -1.2042 -0.0024 -1.4960 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9097 0.7913 1.1318 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4983 0.4413 3.6946 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9633 0.7047 -0.7221 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0612 1.9507 -0.2717 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2410 0.5126 2.1567 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8650 -0.1781 -1.1709 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3423 0.9617 -0.6951 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.1128 -1.4009 -2.0824 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6523 3.0936 0.4405 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3163 2.2361 -0.6720 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7831 4.2669 -0.0267 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6011 3.6560 -0.1915 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6114 2.9306 1.9689 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5863 1.8868 2.5272 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7299 0.8240 -0.7445 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1351 0.5969 -0.1959 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0874 -0.1390 1.1444 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1987 1.2501 0.0297 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1717 -0.1043 2.8159 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3673 0.0567 -0.2276 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8370 -1.5155 2.4040 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2364 -0.0582 -1.3553 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3403 -2.0465 3.2208 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7532 -1.0002 -2.4353 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7502 0.4537 -0.7115 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0408 -1.3934 -0.5362 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0307 -2.0580 4.7199 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6938 -3.4588 2.7531 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7435 -0.3055 -3.7912 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2353 -0.0435 -1.9211 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5003 -2.4061 0.3059 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5360 1.3162 0.0533 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2813 -1.7132 -1.6616 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5060 0.3215 -2.3660 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2002 -3.7385 0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8066 1.6812 -0.3917 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9812 -3.0457 -1.9448 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0970 -2.4500 -1.0741 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2916 1.1838 -1.6013 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4407 -4.0584 -1.1026 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6805 3.2722 0.1147 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3874 2.1436 -1.7615 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7905 5.1204 0.6575 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1371 4.6182 -1.0044 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2133 4.2139 -0.9072 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1334 3.6651 0.7675 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5926 2.7055 2.3029 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8772 3.8941 2.4229 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6158 2.1061 2.2231 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5623 1.9478 3.6224 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6669 1.5426 -0.0877 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7691 -1.1700 0.9737 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0965 -0.2067 1.5705 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3485 -0.8511 -1.7304 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4651 1.3867 -1.6102 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3634 0.1384 0.8691 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7137 -2.1528 2.5674 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5842 -1.5247 1.3378 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2214 -1.4131 3.0543 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1043 -1.8822 -2.5115 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7465 -2.6997 5.2480 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1115 -1.0807 5.1991 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9697 -2.4584 4.9181 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6123 -3.8110 3.2340 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8461 -3.4839 1.6710 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1068 -4.1674 2.9924 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3723 0.5925 -3.7868 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1042 -0.9721 -4.5819 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7287 0.0116 -4.0565 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5903 -1.7583 -2.9100 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 -0.6989 -2.5572 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0922 -2.1706 1.1864 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1691 1.7127 0.9963 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9182 -0.9492 -2.3432 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8821 -0.0615 -3.3101 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5569 -4.5268 0.6791 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4180 2.3534 0.2031 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3917 -3.2952 -2.8222 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5919 -3.3517 -1.4363 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6183 -2.1202 -0.1465 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1268 -2.7255 -0.8250 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2803 1.4692 -1.9485 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2068 -5.0958 -1.3229 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 19 2 0 0 0 0 3 20 2 0 0 0 0 4 23 2 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 16 1 0 0 0 0 6 15 1 0 0 0 0 6 18 1 0 0 0 0 6 20 1 0 0 0 0 7 17 1 0 0 0 0 7 23 1 0 0 0 0 7 55 1 0 0 0 0 8 19 1 0 0 0 0 8 21 1 0 0 0 0 8 56 1 0 0 0 0 9 25 1 0 0 0 0 9 39 1 0 0 0 0 9 71 1 0 0 0 0 10 12 1 0 0 0 0 10 14 1 0 0 0 0 10 42 1 0 0 0 0 11 13 1 0 0 0 0 11 19 1 0 0 0 0 11 43 1 0 0 0 0 12 13 1 0 0 0 0 12 44 1 0 0 0 0 12 45 1 0 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 14 15 1 0 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 15 50 1 0 0 0 0 15 51 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 52 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 20 22 1 0 0 0 0 21 26 1 0 0 0 0 21 27 1 0 0 0 0 21 57 1 0 0 0 0 22 24 1 0 0 0 0 22 58 1 0 0 0 0 22 59 1 0 0 0 0 23 25 1 0 0 0 0 24 28 1 0 0 0 0 24 29 1 0 0 0 0 24 60 1 0 0 0 0 25 30 1 0 0 0 0 25 61 1 0 0 0 0 26 31 2 0 0 0 0 26 33 1 0 0 0 0 27 32 2 0 0 0 0 27 34 1 0 0 0 0 28 62 1 0 0 0 0 28 63 1 0 0 0 0 28 64 1 0 0 0 0 29 65 1 0 0 0 0 29 66 1 0 0 0 0 29 67 1 0 0 0 0 30 68 1 0 0 0 0 30 69 1 0 0 0 0 30 70 1 0 0 0 0 31 35 1 0 0 0 0 31 72 1 0 0 0 0 32 36 1 0 0 0 0 32 73 1 0 0 0 0 33 37 2 0 0 0 0 33 74 1 0 0 0 0 34 38 2 0 0 0 0 34 75 1 0 0 0 0 35 40 2 0 0 0 0 35 76 1 0 0 0 0 36 41 2 0 0 0 0 36 77 1 0 0 0 0 37 40 1 0 0 0 0 37 78 1 0 0 0 0 38 41 1 0 0 0 0 38 79 1 0 0 0 0 39 80 1 0 0 0 0 39 81 1 0 0 0 0 39 82 1 0 0 0 0 40 83 1 0 0 0 0 41 84 1 0 0 0 0 M END > DB16305 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/LSXUTRRVVSPWDZ-MKKUMYSQSA-N/SDF?record_type=3d > [H][C@]12CC[C@H](N1C(=O)[C@H](CN(CC2)C(=O)CC(C)C)NC(=O)[C@H](C)NC)C(=O)NC(C1=CC=CC=C1)C1=CC=CC=C1 > InChI=1S/C32H43N5O4/c1-21(2)19-28(38)36-18-17-25-15-16-27(37(25)32(41)26(20-36)34-30(39)22(3)33-4)31(40)35-29(23-11-7-5-8-12-23)24-13-9-6-10-14-24/h5-14,21-22,25-27,29,33H,15-20H2,1-4H3,(H,34,39)(H,35,40)/t22-,25+,26-,27-/m0/s1 > LSXUTRRVVSPWDZ-MKKUMYSQSA-N > C32H43N5O4 > 561.727 > 561.331504885 > 5 > 84 > 0.9756285235247767 > 61.951926133496954 > 1 > 3 > 0 > 0 > (5S,8S,10aR)-N-(diphenylmethyl)-5-[(2S)-2-(methylamino)propanamido]-3-(3-methylbutanoyl)-6-oxo-decahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide > 2.22 > 2.2479997980000004 > -4.21 > 1 > 1 > 4 > 1 > 12.80996387466027 > 12.176902230850763 > 8.602552220060636 > 110.85 > 157.05489999999998 > 9 > 0 > 3.44e-02 g/l > 2-methoxy-4-[(1E)-3-[4-(nitrooxy)butoxy]-3-oxoprop-1-en-1-yl]phenyl (4R)-4-[(1R,3aS,3bR,4S,5aS,7R,9aS,9bS,11aR)-4,7-dihydroxy-9a,11a-dimethyl-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoate > 0 $$$$