44129620 -OEChem-10051720593D 43 45 0 1 0 0 0 0 0999 V2000 3.1774 0.9825 0.5423 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2575 -0.0843 -1.2125 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3001 0.2876 -0.2090 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3672 0.2693 -0.0974 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2799 -1.0242 0.6987 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6647 -1.6380 0.5570 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3166 -0.8939 -0.6002 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0126 0.7609 -0.5820 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8283 0.8138 0.3567 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0266 0.3947 1.4184 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2590 1.0584 -0.8929 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9138 0.4648 -0.0191 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3445 0.2202 1.2306 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1121 0.8839 -1.0808 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1787 -0.1402 0.8352 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5853 -0.2711 0.3202 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4518 0.8206 0.3733 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0235 -1.4843 -0.2106 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7567 0.6991 -0.1043 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3283 -1.6057 -0.6883 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1950 -0.5141 -0.6354 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8372 1.0409 0.5277 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5325 -1.7061 0.2738 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0185 -0.8523 1.7478 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2467 -1.5043 1.4755 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5900 -2.7123 0.3578 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1159 -0.2436 -0.2257 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7547 -1.5804 -1.3307 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6448 0.7511 -1.6475 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5914 0.0034 -1.2576 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 1.7009 -1.1346 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4657 0.2022 2.3935 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8427 1.4126 -1.7373 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9307 -0.1061 2.0843 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5449 1.0835 -2.0578 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1715 0.5724 1.6700 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8639 -1.1100 1.2419 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6686 0.4843 -1.1335 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1219 1.7717 0.7828 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3575 -2.3417 -0.2594 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4314 1.5492 -0.0635 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6695 -2.5501 -1.1022 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2109 -0.6086 -1.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 2 4 1 0 0 0 0 2 7 1 0 0 0 0 2 29 1 0 0 0 0 3 12 1 0 0 0 0 3 15 1 0 0 0 0 3 38 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 22 1 0 0 0 0 5 6 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 7 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 13 1 0 0 0 0 10 32 1 0 0 0 0 11 14 2 0 0 0 0 11 33 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 15 16 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 17 39 1 0 0 0 0 18 20 2 0 0 0 0 18 40 1 0 0 0 0 19 21 2 0 0 0 0 19 41 1 0 0 0 0 20 21 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 M END > DB07260 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/HITMFLNAOQIZSN-QGZVFWFLSA-N/SDF?record_type=3d > [H][C@]1(COC2=CC=C(NCC3=CC=CC=C3)C=C2)CCCN1 > InChI=1S/C18H22N2O/c1-2-5-15(6-3-1)13-20-16-8-10-18(11-9-16)21-14-17-7-4-12-19-17/h1-3,5-6,8-11,17,19-20H,4,7,12-14H2/t17-/m1/s1 > HITMFLNAOQIZSN-QGZVFWFLSA-N > C18H22N2O > 282.3801 > 282.173213336 > 3 > 43 > 1.0078859864594463 > 33.29159557203176 > 1 > 2 > 0 > 1 > N-benzyl-4-{[(2R)-pyrrolidin-2-yl]methoxy}aniline > 3.74 > 3.1139869166666663 > -4.35 > 1 > 1 > 3 > 1 > 10.557315750794174 > 33.29 > 87.26320000000003 > 6 > 1 > 1.26e-02 g/l > biotin > 1 $$$$