10324367 -OEChem-10051721293D 82 84 0 1 0 0 0 0 0999 V2000 -2.0475 0.1303 1.5340 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4018 1.4190 -0.6700 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5786 -0.4504 -0.5508 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3926 -0.6647 0.8002 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3735 -3.0111 -0.8151 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3559 -0.5091 0.6123 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0048 -0.3318 -0.5370 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1619 1.0941 -0.0867 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0592 0.3608 -1.1714 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5450 -2.2989 1.2422 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8023 -2.5407 0.3936 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3759 -3.4479 0.1572 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2333 -2.6966 1.4534 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7938 -1.1154 -0.0668 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9112 -1.3798 1.6555 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1749 -4.9248 0.1267 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4217 -2.9718 -0.7923 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9969 -0.3654 0.4114 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8898 0.7076 0.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1441 1.1392 0.9273 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0088 2.5109 1.6301 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2794 0.3114 -0.3137 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5366 1.4189 -1.3381 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4119 2.4501 -1.3289 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3321 2.8718 2.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7226 3.5970 0.5721 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8732 2.5342 2.6710 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4011 -0.7146 -0.3415 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7722 3.8061 -1.9707 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2458 3.2113 0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9573 4.4702 -0.8412 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2216 0.1851 -0.0728 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0926 -2.1446 -0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2322 -0.4500 -1.3987 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8795 -0.0433 -2.7275 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2229 -0.2305 -0.2506 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8242 -1.9266 -1.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7790 -2.9832 0.5205 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0045 -3.2271 2.3628 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6752 -1.0152 -1.1513 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9921 -1.4967 1.5591 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6666 -0.9464 2.6303 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1471 -5.2518 -0.8676 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1046 -5.4472 0.3758 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5882 -5.2462 0.8442 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1973 -3.3415 -1.8003 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5721 -1.8984 -0.8982 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3939 -3.3919 -0.5073 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4281 0.4435 1.7151 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8692 -0.8127 -1.4218 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2865 0.7375 0.6965 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0669 1.6894 -0.9037 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6246 0.9905 -2.3448 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4993 1.8988 -1.1199 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4621 2.0527 -1.7129 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6019 2.1110 3.0760 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1612 2.9572 1.6241 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2533 3.8306 2.8604 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7083 3.5452 0.1676 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7973 4.5913 1.0321 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4367 3.5931 -0.2562 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1022 2.3478 2.2093 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8170 3.5054 3.1756 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0320 1.7677 3.4375 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3923 3.9677 -2.9829 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8377 4.0633 -1.9469 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1570 3.2953 0.6068 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4238 2.8810 0.6430 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3593 5.4082 -0.4510 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8966 4.6060 -1.0822 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8451 1.1106 -1.8223 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3003 -3.2185 1.5942 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3667 -1.5145 1.8612 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7769 -0.6369 -2.9341 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1709 1.0135 -2.7183 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1845 -0.1813 -3.5640 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1602 -0.7677 -0.4376 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4672 0.8326 -0.1390 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8442 -0.5800 0.7148 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4862 -2.3233 -0.4954 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6718 -2.5494 -1.7671 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0164 -2.0855 -2.1814 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 2 0 0 0 0 2 19 2 0 0 0 0 3 28 2 0 0 0 0 4 32 2 0 0 0 0 5 33 2 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 6 19 1 0 0 0 0 7 18 1 0 0 0 0 7 22 1 0 0 0 0 7 50 1 0 0 0 0 8 20 1 0 0 0 0 8 32 1 0 0 0 0 8 52 1 0 0 0 0 9 32 1 0 0 0 0 9 34 1 0 0 0 0 9 71 1 0 0 0 0 10 33 1 0 0 0 0 10 72 1 0 0 0 0 10 73 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 38 1 0 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 13 15 1 0 0 0 0 13 39 1 0 0 0 0 14 18 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 49 1 0 0 0 0 21 25 1 0 0 0 0 21 26 1 0 0 0 0 21 27 1 0 0 0 0 22 23 1 0 0 0 0 22 28 1 0 0 0 0 22 51 1 0 0 0 0 23 24 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 24 29 1 0 0 0 0 24 30 1 0 0 0 0 24 55 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 26 59 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 27 62 1 0 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 28 33 1 0 0 0 0 29 31 1 0 0 0 0 29 65 1 0 0 0 0 29 66 1 0 0 0 0 30 31 1 0 0 0 0 30 67 1 0 0 0 0 30 68 1 0 0 0 0 31 69 1 0 0 0 0 31 70 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 34 37 1 0 0 0 0 35 74 1 0 0 0 0 35 75 1 0 0 0 0 35 76 1 0 0 0 0 36 77 1 0 0 0 0 36 78 1 0 0 0 0 36 79 1 0 0 0 0 37 80 1 0 0 0 0 37 81 1 0 0 0 0 37 82 1 0 0 0 0 M END > DB08873 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/LHHCSNFAOIFYRV-DOVBMPENSA-N/SDF?record_type=3d > [H][C@]12CN([C@H](C(=O)NC(CC3CCC3)C(=O)C(N)=O)[C@@]1([H])C2(C)C)C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C > InChI=1S/C27H45N5O5/c1-25(2,3)20(30-24(37)31-26(4,5)6)23(36)32-13-15-17(27(15,7)8)18(32)22(35)29-16(19(33)21(28)34)12-14-10-9-11-14/h14-18,20H,9-13H2,1-8H3,(H2,28,34)(H,29,35)(H2,30,31,37)/t15-,16?,17-,18-,20+/m0/s1 > LHHCSNFAOIFYRV-DOVBMPENSA-N > C27H45N5O5 > 519.6767 > 519.342069575 > 5 > 82 > -3.9656696695501335e-06 > 56.794699044594246 > 1 > 4 > 0 > 0 > 3-{[(1R,2S,5S)-3-[(2S)-2-[(tert-butylcarbamoyl)amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]formamido}-4-cyclobutyl-2-oxobutanamide > 1.93 > 1.7752963963333332 > -4.35 > 1 > 0 > 3 > 0 > 13.573599881096817 > 12.43585516885774 > -0.9148137313763056 > 150.7 > 138.202 > 10 > 0 > 2.34e-02 g/l > tetrahydrofolic acid > 0 $$$$