20054882 -OEChem-10051719363D 64 70 0 1 0 0 0 0 0999 V2000 -2.4844 1.1063 1.0163 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2586 -1.6531 0.3835 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5289 -4.0450 0.0952 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5773 3.7210 0.3908 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6964 0.2459 0.2000 N 0 0 2 0 0 0 0 0 0 0 0 0 -0.1497 0.4606 0.6381 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4284 -0.3209 -0.5771 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5572 -0.0248 1.0430 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9558 -1.1890 0.0838 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7612 0.4105 -0.9381 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5264 -1.8224 -0.1782 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8869 -2.3267 0.2895 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8281 0.5078 1.8270 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4824 1.8222 0.1553 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6082 -0.3313 -1.7150 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5168 1.9265 -1.3336 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2492 0.9240 1.4209 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8390 -0.7400 -1.3596 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2964 2.5713 -0.7109 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2528 -3.6446 -0.4013 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7838 2.1493 0.4626 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0744 0.5945 -0.1306 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0448 -0.1654 0.7143 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2041 3.8154 -1.0938 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3041 3.3684 0.0866 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5685 -1.4834 0.2239 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4712 -0.2854 0.2645 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3552 -3.4442 -1.9109 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2321 -4.7264 -0.0591 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4873 4.2206 -0.6713 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5141 -1.6417 1.7839 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5190 -0.3512 2.0891 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1961 -0.0989 -1.8090 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9497 -2.3904 -1.0128 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2326 -1.9750 0.6464 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8248 -2.5366 1.3669 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4668 1.1969 2.6019 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8775 -0.4806 2.3014 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3705 -0.0027 -2.7186 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3999 2.5416 -1.1303 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3712 1.9494 -2.4223 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2937 2.0143 1.3078 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9044 0.6819 2.2649 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6759 -0.7444 -2.0458 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2561 1.6704 -0.0149 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2788 0.3678 -1.1854 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9010 -0.0328 1.7791 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3636 4.4554 -1.7636 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7312 -2.2637 0.9574 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2524 -1.8438 -0.7473 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2439 -0.2628 1.0235 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7591 0.1610 -0.6793 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4214 -4.4361 -2.3821 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2958 -2.9798 -2.2185 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4981 -2.9693 -2.3899 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1379 -4.8448 1.0266 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7607 -4.5301 -0.4734 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5624 -5.7005 -0.4392 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8627 5.1873 -0.9997 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7800 -4.8702 -0.3537 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7316 -2.1284 2.3727 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7532 -0.6424 2.1561 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4224 -2.2351 1.9371 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7538 4.6057 0.0273 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 21 1 0 0 0 0 2 9 1 0 0 0 0 2 31 1 0 0 0 0 3 20 1 0 0 0 0 3 60 1 0 0 0 0 4 25 1 0 0 0 0 4 64 1 0 0 0 0 5 10 1 0 0 0 0 5 17 1 0 0 0 0 5 22 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 15 1 0 0 0 0 8 9 1 0 0 0 0 8 32 1 0 0 0 0 9 12 1 0 0 0 0 9 18 1 0 0 0 0 10 16 1 0 0 0 0 10 33 1 0 0 0 0 11 12 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 20 1 0 0 0 0 12 36 1 0 0 0 0 13 17 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 19 2 0 0 0 0 14 21 1 0 0 0 0 15 18 2 0 0 0 0 15 39 1 0 0 0 0 16 19 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 19 24 1 0 0 0 0 20 28 1 0 0 0 0 20 29 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 26 1 0 0 0 0 23 27 1 0 0 0 0 23 47 1 0 0 0 0 24 30 2 0 0 0 0 24 48 1 0 0 0 0 25 30 1 0 0 0 0 26 27 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 30 59 1 0 0 0 0 31 61 1 0 0 0 0 31 62 1 0 0 0 0 31 63 1 0 0 0 0 M END > DB01480 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/VSKIOMHXEUHYSI-KNLIIKEYSA-N/SDF?record_type=3d > [H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(CC3CC3)[C@]([H])(C4)[C@@]11C[C@]([H])(C(C)(C)O)[C@]2(OC)C=C1 > InChI=1S/C26H33NO4/c1-23(2,29)18-13-24-8-9-26(18,30-3)22-25(24)10-11-27(14-15-4-5-15)19(24)12-16-6-7-17(28)21(31-22)20(16)25/h6-9,15,18-19,22,28-29H,4-5,10-14H2,1-3H3/t18-,19-,22-,24-,25+,26-/m1/s1 > VSKIOMHXEUHYSI-KNLIIKEYSA-N > C26H33NO4 > 423.553 > 423.240958547 > 5 > 64 > 46.87773849919992 > 1 > 2 > 0 > 1 > (1R,2R,6S,14R,15R,19R)-3-(cyclopropylmethyl)-19-(2-hydroxypropan-2-yl)-15-methoxy-13-oxa-3-azahexacyclo[13.2.2.1²,⁸.0¹,⁶.0⁶,¹⁴.0⁷,¹²]icosa-7,9,11,16-tetraen-11-ol > 3.33 > 2.1339450445261208 > -3.86 > 0 > 7 > 1 > 14.960924819301553 > 10.353144039421164 > 9.536700810440946 > 62.16000000000001 > 119.3312 > 4 > 1 > 5.82e-02 g/l > cyprenorphine > 0 $$$$