115163 -OEChem-10051719383D 63 65 0 1 0 0 0 0 0999 V2000 1.1389 1.1139 0.4864 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8700 -3.1158 -0.7175 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9223 -1.0411 -1.2184 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5729 -1.4925 1.0205 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0927 -0.8052 -0.2139 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3573 0.8841 -1.7537 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0954 -1.2606 0.5188 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1652 -1.0619 -0.0066 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4665 -0.4520 0.0165 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0803 -0.5185 1.3113 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6531 0.9743 -0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8280 -0.5259 -0.3221 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1219 -1.5550 0.8679 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9702 -2.2128 0.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9006 1.8407 -1.2385 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5032 1.4785 1.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1936 -1.0792 -0.0669 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3128 -0.8974 0.5753 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5231 -0.1414 -1.4106 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6798 -0.3234 0.8186 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5103 0.9622 -1.7865 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7913 1.0925 1.3777 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4133 2.2150 -0.9158 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2579 2.1284 0.3561 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2682 -1.5382 -1.1346 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4204 1.0610 0.4392 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5746 0.3962 -0.6512 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9375 2.4169 -0.0676 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5531 1.2912 1.6843 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6195 0.1660 0.7795 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8426 -0.5044 2.3788 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5466 -0.7469 -1.3611 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4700 -2.2128 1.6755 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7078 2.9004 -1.0347 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2674 1.5403 -2.0814 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9428 1.7555 -1.5672 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2628 2.5179 1.4250 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5656 1.4530 0.9130 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3695 0.8741 2.0759 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4213 -1.1145 1.6533 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5328 0.1746 -1.7623 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7742 -1.0541 -1.9640 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6473 -1.0333 1.6547 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5697 -0.5941 0.2386 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5364 0.5752 -1.7794 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3072 1.2440 -2.8277 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8312 1.4089 1.8042 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5136 1.0863 2.2033 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7887 3.0640 -1.5009 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3688 2.4412 -0.6712 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2578 3.1123 0.8416 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3009 1.9221 0.0848 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7068 -1.5211 -2.1387 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2454 -2.5855 -0.8128 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5413 2.9221 0.6945 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5601 2.2954 -0.9617 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1095 3.0840 -0.3346 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7134 1.9562 1.4588 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1380 0.3552 2.0740 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1353 1.7544 2.4889 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2991 -0.7939 1.2001 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2129 -0.0538 -0.1154 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2774 0.6450 1.5130 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 14 2 0 0 0 0 3 17 1 0 0 0 0 3 25 1 0 0 0 0 4 17 2 0 0 0 0 5 25 1 0 0 0 0 5 27 1 0 0 0 0 6 27 2 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 7 14 1 0 0 0 0 8 13 1 0 0 0 0 8 18 2 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 10 13 1 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 12 32 1 0 0 0 0 13 14 1 0 0 0 0 13 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 18 40 1 0 0 0 0 19 21 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 22 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 23 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 22 24 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 23 24 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 26 30 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 30 61 1 0 0 0 0 30 62 1 0 0 0 0 30 63 1 0 0 0 0 M END > DB01605 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/NPGNOVNWUSPMDP-HLLBOEOZSA-N/SDF?record_type=3d > [H]C(=N[C@@H]1C(=O)N2[C@@H](C(=O)OCOC(=O)C(C)(C)C)C(C)(C)S[C@]12[H])N1CCCCCC1 > InChI=1S/C21H33N3O5S/c1-20(2,3)19(27)29-13-28-18(26)15-21(4,5)30-17-14(16(25)24(15)17)22-12-23-10-8-6-7-9-11-23/h12,14-15,17H,6-11,13H2,1-5H3/t14-,15+,17-/m1/s1 > NPGNOVNWUSPMDP-HLLBOEOZSA-N > C21H33N3O5S > 439.569 > 439.214091871 > 5 > 63 > 0.8913632891203558 > 47.67996039574038 > 1 > 0 > 0 > 1 > [(2S,5R,6R)-6-{[(azepan-1-yl)methylidene]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyloxy]methyl 2,2-dimethylpropanoate > 3.23 > 2.9085426906666667 > -3.92 > 1 > 1 > 3 > 1 > 13.660257128507613 > 7.914073683805415 > 88.50999999999999 > 113.0317 > 7 > 1 > 5.26e-02 g/l > biotin > 0 $$$$