16089915 -OEChem-10051721293D 52 57 0 1 0 0 0 0 0999 V2000 0.7901 2.6219 -0.1495 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9650 0.1878 -1.1575 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8694 2.0164 0.6182 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2649 -2.3593 -0.5581 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2406 0.0833 -0.7004 N 0 3 2 0 0 0 0 0 0 0 0 0 -0.6648 0.7147 -0.6295 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2678 1.4006 0.3769 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4439 0.3968 0.6535 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0650 0.4928 -1.9731 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3242 -0.3683 -1.8433 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0731 1.3026 -0.8308 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1067 -0.6031 -0.0895 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2922 -1.0213 -0.4638 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9176 -0.9258 1.3163 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4869 1.8223 1.6580 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2931 -0.7001 0.5929 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3829 -1.4317 0.7479 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0606 1.3079 -1.1568 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6974 2.6990 1.3373 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6551 1.9843 0.4115 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3997 -0.8743 -0.4896 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4514 0.1932 0.2584 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6766 -1.2721 0.4905 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9814 -2.6396 1.1064 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0025 -2.0669 -0.1617 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2733 -2.9611 0.6358 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1832 0.8660 1.3127 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3204 1.4621 -2.4182 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5976 0.0061 -2.7017 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0574 -1.4143 -1.6567 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9092 -0.3416 -2.7705 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1003 2.0301 -1.6500 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7757 -1.9623 -0.2554 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7894 -1.1798 -1.4314 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7239 -0.6953 2.3731 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6525 -1.7303 1.3444 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1837 2.3885 2.3166 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8336 0.9570 2.2321 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8721 -0.6478 1.5883 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5058 1.7959 -0.2875 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8072 0.9861 -1.8885 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4005 2.0067 -1.6728 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3992 3.6396 0.8628 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2240 2.9445 2.2661 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6380 0.5324 -0.7517 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7897 0.8820 1.0235 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1709 -1.5660 1.4085 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9233 -1.8879 -0.3656 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4168 2.9864 0.4986 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4680 -3.3323 1.7678 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7138 -3.9101 0.9338 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5053 -3.2379 -0.2172 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 49 1 0 0 0 0 2 11 1 0 0 0 0 2 21 1 0 0 0 0 3 20 2 0 0 0 0 4 25 1 0 0 0 0 4 52 1 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 13 1 0 0 0 0 5 18 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 7 15 1 0 0 0 0 8 14 1 0 0 0 0 8 27 1 0 0 0 0 9 10 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 20 1 0 0 0 0 11 32 1 0 0 0 0 12 17 2 0 0 0 0 12 21 1 0 0 0 0 13 16 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 17 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 19 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 22 1 0 0 0 0 16 23 1 0 0 0 0 16 39 1 0 0 0 0 17 24 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 20 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 21 25 2 0 0 0 0 22 23 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 24 26 2 0 0 0 0 24 50 1 0 0 0 0 25 26 1 0 0 0 0 26 51 1 0 0 0 0 M CHG 1 5 1 M END > DB06800 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/JVLBPIPGETUEET-WIXLDOGYSA-O/SDF?record_type=3d > C[N@+]1(CC2CC2)CC[C@]23[C@H]4OC5=C(O)C=CC(C[C@@H]1[C@]2(O)CCC4=O)=C35 > InChI=1S/C21H25NO4/c1-22(11-12-2-3-12)9-8-20-17-13-4-5-14(23)18(17)26-19(20)15(24)6-7-21(20,25)16(22)10-13/h4-5,12,16,19,25H,2-3,6-11H2,1H3/p+1/t16-,19+,20+,21-,22-/m1/s1 > JVLBPIPGETUEET-WIXLDOGYSA-O > C21H26NO4 > 356.441 > 356.185634741 > 4 > 52 > 38.04137133309816 > 1 > 2 > 1 > 0 > (1S,4R,5R,13R,17S)-4-(cyclopropylmethyl)-10,17-dihydroxy-4-methyl-14-oxo-12-oxa-4-azapentacyclo[9.6.1.0¹,¹³.0⁵,¹⁷.0⁷,¹⁸]octadeca-7(18),8,10-trien-4-ium > 0.59 > -2.492788006471746 > -4.73 > 0 > 6 > 1 > 12.413183016463588 > 9.903289117194666 > -3.938474570650043 > 66.76 > 107.41510000000001 > 2 > 1 > 7.29e-03 g/l > (1S,4R,5R,13R,17S)-4-(cyclopropylmethyl)-10,17-dihydroxy-4-methyl-14-oxo-12-oxa-4-azapentacyclo[9.6.1.0¹,¹³.0⁵,¹⁷.0⁷,¹⁸]octadeca-7(18),8,10-trien-4-ium > 0 $$$$