68242258 -OEChem-05101913273D 50 51 0 1 0 0 0 0 0999 V2000 -5.7464 -1.0106 -0.9918 S 0 0 0 0 0 0 0 0 0 0 0 0 4.4622 0.1239 0.9922 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8787 1.6783 0.3592 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8584 -0.1129 -1.2660 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2539 -1.8959 -2.0364 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0580 2.2319 -0.7267 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2346 -1.6198 0.7369 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1154 -1.9427 0.3910 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1475 -1.1859 0.9614 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6190 -0.3333 -0.2309 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0240 0.1976 -0.0764 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0135 -2.4279 1.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1607 -0.5277 0.9853 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1069 -0.5479 -0.5423 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4048 -0.0572 -0.3993 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2389 1.4342 0.5322 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5948 -0.9772 0.7552 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6197 1.1794 0.2093 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5367 1.9251 0.6749 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6400 0.1443 0.2918 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 2.9502 0.9933 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9354 1.2017 -0.5686 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5470 -0.9043 0.4450 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1376 1.2104 -1.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7493 -0.8955 -0.2622 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0445 0.1618 -1.1229 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2110 -0.5983 1.8873 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5605 -0.9192 -1.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0371 0.5287 -0.3972 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4622 -2.3917 1.3636 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0767 -3.0352 0.2621 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0290 -2.1622 1.4811 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6057 -3.0613 1.9688 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0673 -0.1594 2.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9763 0.3313 0.3320 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9289 -1.5112 -1.0131 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4025 2.0223 0.9010 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7064 -1.3450 -0.2738 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8571 -1.7875 1.4459 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6244 2.8920 1.1579 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9851 -1.7271 0.8936 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8866 -2.9439 0.3666 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6486 2.9203 2.0303 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5164 3.7409 0.4096 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0677 3.1909 1.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3347 -1.7306 1.1179 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3804 2.0279 -1.9496 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4564 -1.7110 -0.1416 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9808 0.1686 -1.6733 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4297 2.8701 -1.3596 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 1 8 1 0 0 0 0 1 15 1 0 0 0 0 2 17 1 0 0 0 0 2 20 1 0 0 0 0 3 18 1 0 0 0 0 3 21 1 0 0 0 0 6 22 1 0 0 0 0 6 50 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 7 30 1 0 0 0 0 8 41 1 0 0 0 0 8 42 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 27 1 0 0 0 0 10 11 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 14 2 0 0 0 0 11 16 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 17 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 15 1 0 0 0 0 14 36 1 0 0 0 0 15 18 2 0 0 0 0 16 19 2 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 19 1 0 0 0 0 19 40 1 0 0 0 0 20 22 1 0 0 0 0 20 23 2 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 22 24 2 0 0 0 0 23 25 1 0 0 0 0 23 46 1 0 0 0 0 24 26 1 0 0 0 0 24 47 1 0 0 0 0 25 26 2 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 M END > DBMET02488 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/CIJUMNQLYUKWIH-CYBMUJFWSA-N/SDF?record_type=3d > COC1=C(C=C(C[C@@H](C)NCCOC2=CC=CC=C2O)C=C1)S(N)(=O)=O > InChI=1S/C18H24N2O5S/c1-13(20-9-10-25-16-6-4-3-5-15(16)21)11-14-7-8-17(24-2)18(12-14)26(19,22)23/h3-8,12-13,20-21H,9-11H2,1-2H3,(H2,19,22,23)/t13-/m1/s1 > CIJUMNQLYUKWIH-CYBMUJFWSA-N > C18H24N2O5S > 380.46 > 380.140593055 > 6 > 50 > 40.07831371903201 > 1 > 3 > 0 > 1 > 5-[(2R)-2-{[2-(2-hydroxyphenoxy)ethyl]amino}propyl]-2-methoxybenzene-1-sulfonamide > 1.88 > 1.3115411898380405 > -3.87 > 0 > 2 > 1 > 10.261660977505743 > 9.727108660363312 > 9.18969428631818 > 110.88 > 99.634 > 9 > 1 > 5.11e-02 g/l > 5-[(2R)-2-{[2-(2-hydroxyphenoxy)ethyl]amino}propyl]-2-methoxybenzenesulfonamide > 0 $$$$