65028 -OEChem-10051719093D 50 50 0 1 0 0 0 0 0999 V2000 1.4386 -0.8054 -0.4963 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0579 -0.0459 -0.2174 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2710 -1.7491 1.1388 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0145 1.4654 -1.6628 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8847 2.0332 0.2911 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5874 3.5639 0.1757 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6178 1.4047 -0.0256 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5544 2.1682 0.6189 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6391 -0.0684 0.4305 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8970 1.5028 0.2709 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7241 -0.6985 0.5076 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8564 0.0133 0.4242 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0870 -1.8970 0.1368 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4318 -1.4103 0.6880 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2940 -3.0347 -0.8701 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1255 -0.7144 0.5073 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9729 2.0060 -0.5608 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1988 -2.5157 1.4024 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9859 -3.5565 -1.4498 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1510 2.7559 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3615 -0.6371 -0.2333 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2811 0.2196 -1.0771 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5093 1.4337 -1.1197 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4265 2.1654 1.7102 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0762 -0.1085 1.4382 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6769 1.9282 0.9159 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1718 1.7358 -0.7670 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7650 -1.7761 0.6430 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4819 -2.2960 0.9620 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9866 2.4647 1.2054 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2842 4.0242 0.4346 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3326 4.0604 0.6622 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2722 -0.5844 1.3906 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0465 -0.9952 -0.1202 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9167 -2.6833 -1.7020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8082 -3.8817 -0.4054 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5717 -3.0213 2.1433 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0591 -2.0873 1.9276 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5906 -3.2592 0.7027 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1823 -4.3802 -2.1435 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4538 -2.7742 -1.9998 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3287 -3.9294 -0.6578 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4238 2.3442 0.9768 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0059 2.6594 -0.6739 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8978 3.8143 0.1081 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7473 -0.6975 0.7905 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3001 -1.6450 -0.6588 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3378 1.2362 -0.6741 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8985 0.3041 -2.0995 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2888 -0.2039 -1.1108 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 13 1 0 0 0 0 2 16 1 0 0 0 0 2 21 1 0 0 0 0 3 16 2 0 0 0 0 4 17 2 0 0 0 0 5 7 1 0 0 0 0 5 17 1 0 0 0 0 5 30 1 0 0 0 0 6 8 1 0 0 0 0 6 31 1 0 0 0 0 6 32 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 23 1 0 0 0 0 8 10 1 0 0 0 0 8 24 1 0 0 0 0 9 11 1 0 0 0 0 9 25 1 0 0 0 0 10 12 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 12 2 0 0 0 0 11 28 1 0 0 0 0 12 16 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 29 1 0 0 0 0 14 18 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 19 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 17 20 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 22 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 M END > DB00198 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/VSZGPKBBMSAYNT-RRFJBIMHSA-N/SDF?record_type=3d > CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1 > InChI=1S/C16H28N2O4/c1-5-12(6-2)22-14-9-11(16(20)21-7-3)8-13(17)15(14)18-10(4)19/h9,12-15H,5-8,17H2,1-4H3,(H,18,19)/t13-,14+,15+/m0/s1 > VSZGPKBBMSAYNT-RRFJBIMHSA-N > C16H28N2O4 > 312.4045 > 312.204907394 > 4 > 50 > 0.9951085184509869 > 34.641509079598634 > 1 > 2 > 0 > 1 > ethyl (3R,4R,5S)-5-amino-4-acetamido-3-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylate > 1.30 > 1.1625985496666669 > -2.66 > 0 > 1 > 1 > 1 > 14.033633753737975 > 9.308437965860708 > 90.64999999999999 > 84.20340000000002 > 8 > 1 > 6.86e-01 g/l > biotin > 0 $$$$