448288 -OEChem-10051720083D 49 50 0 1 0 0 0 0 0999 V2000 1.9794 -2.9386 -0.0599 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6229 -3.2010 0.4761 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7614 -1.3472 -2.1859 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8966 -0.9323 0.8822 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2099 -1.0857 1.2182 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6484 0.2432 -0.2418 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9480 1.5465 0.1652 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1011 0.5105 -0.6584 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8836 -0.4516 -1.3669 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7229 2.2872 1.2528 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8723 1.2527 0.4307 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1686 2.5432 0.8387 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4203 -0.7720 -1.0044 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2788 -1.7309 0.1964 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1773 -2.0560 0.5218 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1679 -0.2316 0.6594 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4684 -0.1907 1.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8369 0.5910 -0.4242 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0847 1.4760 -0.4597 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4231 0.6600 0.6196 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7916 1.4416 -0.9816 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1055 2.3856 -1.0554 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6842 -0.4192 0.6322 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9463 1.3524 0.5612 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8312 2.2010 -0.7078 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1222 1.1037 -1.5817 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6083 -0.4366 -0.8779 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8978 0.1885 -2.2602 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4102 -1.3737 -1.6469 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2289 3.2402 1.4735 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7073 1.6976 2.1779 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9812 0.6030 1.3078 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8834 1.4811 0.0753 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1879 3.2501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7115 3.0140 1.6659 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8843 0.1600 -0.8045 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7116 -1.2784 1.0956 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1648 -2.2608 -2.3910 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2255 -1.5097 -1.9917 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9745 -3.4598 0.7611 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4983 -0.0079 1.0093 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4243 -1.6227 2.0488 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7459 -0.8213 2.0182 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8445 0.5882 -0.8671 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4267 0.6791 1.0363 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5163 2.0726 -1.8226 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0801 3.3582 -0.5541 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1129 1.9667 -0.9582 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9238 2.5370 -2.1249 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 40 1 0 0 0 0 2 15 2 0 0 0 0 3 13 1 0 0 0 0 3 38 1 0 0 0 0 3 39 1 0 0 0 0 4 5 1 0 0 0 0 4 15 1 0 0 0 0 4 41 1 0 0 0 0 5 16 1 0 0 0 0 5 42 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 23 1 0 0 0 0 7 10 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 11 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 13 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 12 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 14 1 0 0 0 0 13 36 1 0 0 0 0 14 15 1 0 0 0 0 14 37 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 20 1 0 0 0 0 17 43 1 0 0 0 0 18 21 2 0 0 0 0 18 44 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 20 45 1 0 0 0 0 21 46 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 M END > DB03086 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/IQMLIGOOOFEBAH-CVEARBPZSA-N/SDF?record_type=3d > [H][C@@](N)(CC1CCCCC1)[C@]([H])(O)C(=O)NNC1=CC=C(C)C=C1 > InChI=1S/C17H27N3O2/c1-12-7-9-14(10-8-12)19-20-17(22)16(21)15(18)11-13-5-3-2-4-6-13/h7-10,13,15-16,19,21H,2-6,11,18H2,1H3,(H,20,22)/t15-,16+/m1/s1 > IQMLIGOOOFEBAH-CVEARBPZSA-N > C17H27N3O2 > 305.4152 > 305.210327123 > 4 > 49 > 0.9832012145065857 > 34.74645426914857 > 1 > 4 > 0 > 1 > (2S,3R)-3-amino-4-cyclohexyl-2-hydroxy-N'-(4-methylphenyl)butanehydrazide > 2.41 > 2.723725845666666 > -3.51 > 0 > 1 > 2 > 1 > 13.928178327387956 > 12.39778891568029 > 8.767474363757994 > 87.38 > 88.6782 > 6 > 1 > 9.52e-02 g/l > tetrahydrofolic acid > 0 $$$$