443408 -OEChem-10051719373D 66 72 0 1 0 0 0 0 0999 V2000 -1.9521 1.6654 1.1508 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5599 -0.7728 0.8217 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4731 -3.0166 -1.6052 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2248 4.5004 0.5756 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6061 -0.7611 -0.0925 N 0 0 2 0 0 0 0 0 0 0 0 0 0.2062 -0.5751 -0.6521 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0188 0.3344 0.5856 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2410 -0.7000 0.3003 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4107 0.3055 1.1464 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6692 -0.3019 -1.1443 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1107 -2.0338 -0.2191 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5372 -2.0945 0.4046 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8592 -0.2745 -1.7645 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2763 -0.2616 -1.1729 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0733 0.0698 1.6815 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0850 1.7307 0.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8849 1.2186 -1.5434 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5103 0.0174 1.1454 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9882 2.2096 -0.8293 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3482 -3.2434 -0.2017 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0151 2.4448 0.5191 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9864 -0.8680 -0.5534 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8556 -1.5098 0.4788 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8734 3.5527 -1.1859 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7459 -3.3019 0.4101 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6192 -4.5705 -0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1568 3.7699 0.1701 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3127 -1.6816 0.1903 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8595 -0.6696 1.2014 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2195 0.4847 0.7526 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1797 4.3331 -0.6647 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4320 -0.0145 2.1968 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8432 -0.9146 -2.0389 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6103 -2.4159 0.5121 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0006 -2.6774 -1.0992 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4226 -2.3186 1.4762 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7965 -1.0429 -2.5463 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6796 0.6678 -2.2918 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6156 0.7718 -1.2902 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9899 -0.8226 -1.7819 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8528 -0.8848 2.1767 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0183 0.8356 2.4668 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6592 1.2969 -2.6158 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9268 1.5324 -1.4305 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8926 1.0361 1.0051 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1145 -0.4275 1.9440 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0134 -1.5090 -1.4435 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3977 0.1029 -0.8514 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3802 -2.3345 0.9976 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5555 3.9915 -1.9089 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1853 -4.2922 0.2292 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7405 -3.1677 1.4967 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4540 -2.6232 -0.0753 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6775 -4.6270 -0.5644 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2242 -5.4006 -0.3958 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4157 -4.7689 1.0470 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7045 -1.3132 -0.7498 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7998 -2.5765 0.5578 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0367 -0.8869 2.2478 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9552 0.3777 0.9430 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0044 -3.7397 -1.9801 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0686 1.0976 -0.1333 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0673 1.0482 1.6775 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2918 0.2534 0.7534 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2654 5.3734 -0.9706 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7917 3.9330 1.1268 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 21 1 0 0 0 0 2 8 1 0 0 0 0 2 30 1 0 0 0 0 3 20 1 0 0 0 0 3 61 1 0 0 0 0 4 27 1 0 0 0 0 4 66 1 0 0 0 0 5 10 1 0 0 0 0 5 18 1 0 0 0 0 5 22 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 7 9 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 14 1 0 0 0 0 9 32 1 0 0 0 0 10 17 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 14 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 18 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 19 2 0 0 0 0 16 21 1 0 0 0 0 17 19 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 24 1 0 0 0 0 20 25 1 0 0 0 0 20 26 1 0 0 0 0 21 27 2 0 0 0 0 22 23 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 23 28 1 0 0 0 0 23 29 1 0 0 0 0 23 49 1 0 0 0 0 24 31 2 0 0 0 0 24 50 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 27 31 1 0 0 0 0 28 29 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 30 62 1 0 0 0 0 30 63 1 0 0 0 0 30 64 1 0 0 0 0 31 65 1 0 0 0 0 M END > DB01548 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/OIJXLIIMXHRJJH-KNLIIKEYSA-N/SDF?record_type=3d > [H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(CC3CC3)[C@]([H])(C4)[C@]11CC[C@@]2(OC)[C@H](C1)C(C)(C)O > InChI=1S/C26H35NO4/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/h6-7,15,18-19,22,28-29H,4-5,8-14H2,1-3H3/t18-,19-,22-,24-,25+,26-/m1/s1 > OIJXLIIMXHRJJH-KNLIIKEYSA-N > C26H35NO4 > 425.569 > 425.256608611 > 5 > 66 > 47.86352677677233 > 1 > 2 > 0 > 1 > (1S,2R,6S,14R,15R,16R)-3-(cyclopropylmethyl)-16-(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-trien-11-ol > 3.52 > 2.284401769773857 > -3.61 > 0 > 7 > 1 > 14.972283422158561 > 10.41543993707953 > 9.63102377249204 > 62.16000000000001 > 118.36860000000001 > 4 > 1 > 1.04e-01 g/l > diprenorphine > 0 $$$$