91810675 -OEChem-04062115353D 72 75 0 1 0 0 0 0 0999 V2000 5.0177 -4.0215 -0.0786 S 0 0 0 0 0 0 0 0 0 0 0 0 3.8230 0.3362 -0.6309 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6111 3.2504 0.1684 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7902 0.6838 1.4996 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8507 3.9861 -0.2496 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6998 2.9477 -1.6118 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1958 0.9075 -2.4992 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3724 0.9493 -0.0142 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1984 -2.5813 -1.2797 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2012 -1.3631 0.2032 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0502 -2.3897 0.3062 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8734 2.1777 0.1079 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0878 -1.6801 0.8697 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4978 2.4008 0.4525 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9472 0.9412 0.3774 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3917 2.7022 -0.5578 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7442 -0.0049 0.4035 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2920 1.6487 -0.4812 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3548 1.7614 -1.6396 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3554 -2.4575 0.1655 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5248 -3.6639 0.2159 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4358 -4.6783 0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0638 -3.8310 0.3487 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1775 3.1358 0.9602 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7018 3.2771 0.5622 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2681 2.0482 0.5047 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0063 1.0635 -0.4103 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9718 1.9787 0.6426 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2413 -2.6316 -0.1354 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3827 -0.3141 -0.3598 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6055 -0.4487 0.7937 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9181 1.1382 -0.4694 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3426 1.6053 1.8302 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2349 -0.0754 -0.3939 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6594 0.3917 1.9057 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3618 -0.6511 -1.2485 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8286 -1.2471 0.5763 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7868 -1.9211 -1.2013 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2536 -2.5170 0.6237 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2328 -2.8540 -0.2652 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1754 2.6553 1.4694 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5491 0.7833 -0.5261 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8101 2.7612 -1.5700 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2363 0.0499 1.3758 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7032 1.7052 0.4427 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2013 -1.5126 0.0986 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9296 3.0418 -0.7264 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2578 0.7878 2.3067 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4448 3.9385 0.6329 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0771 3.0402 -2.3640 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2577 -5.7396 -0.0924 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8140 -4.0388 1.3964 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7259 -4.7027 -0.2259 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6520 4.1220 0.8889 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2372 2.8136 2.0075 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2208 4.0177 1.2140 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6244 3.6870 -0.4536 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3412 1.7063 1.5456 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7768 3.0197 0.4608 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0089 1.4257 -1.4460 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8171 2.4804 -0.8642 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3982 1.4191 -1.4032 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3786 2.2505 2.7040 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5224 -1.8731 1.7694 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2364 -0.6701 -1.2963 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1731 0.1127 2.8369 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0077 0.0628 -1.9874 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6120 -1.0068 1.2897 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7631 1.8390 -0.0527 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9914 -2.1832 -1.8929 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5980 -3.2426 1.3549 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7840 -3.8423 -0.2275 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 22 1 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 3 14 1 0 0 0 0 3 47 1 0 0 0 0 4 15 1 0 0 0 0 4 48 1 0 0 0 0 5 16 1 0 0 0 0 5 49 1 0 0 0 0 6 19 1 0 0 0 0 6 50 1 0 0 0 0 7 19 2 0 0 0 0 8 27 1 0 0 0 0 8 69 1 0 0 0 0 9 29 2 0 0 0 0 10 17 1 0 0 0 0 10 20 1 0 0 0 0 10 46 1 0 0 0 0 11 20 2 0 0 0 0 11 21 1 0 0 0 0 12 24 1 0 0 0 0 12 26 1 0 0 0 0 12 61 1 0 0 0 0 13 29 1 0 0 0 0 13 31 1 0 0 0 0 13 64 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 41 1 0 0 0 0 15 17 1 0 0 0 0 15 42 1 0 0 0 0 16 18 1 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 18 19 1 0 0 0 0 18 45 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 51 1 0 0 0 0 23 29 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 24 25 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 25 28 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 26 27 1 0 0 0 0 26 58 1 0 0 0 0 26 59 1 0 0 0 0 27 30 1 0 0 0 0 27 60 1 0 0 0 0 28 32 2 0 0 0 0 28 33 1 0 0 0 0 30 36 2 0 0 0 0 30 37 1 0 0 0 0 31 34 2 0 0 0 0 31 35 1 0 0 0 0 32 34 1 0 0 0 0 32 62 1 0 0 0 0 33 35 2 0 0 0 0 33 63 1 0 0 0 0 34 65 1 0 0 0 0 35 66 1 0 0 0 0 36 38 1 0 0 0 0 36 67 1 0 0 0 0 37 39 2 0 0 0 0 37 68 1 0 0 0 0 38 40 2 0 0 0 0 38 70 1 0 0 0 0 39 40 1 0 0 0 0 39 71 1 0 0 0 0 40 72 1 0 0 0 0 M END > DBMET03324 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/YBQVFLMYXJIJCA-ZEJZDXSBSA-N/SDF?record_type=3d > O[C@@H](CNCCC1=CC=C(NC(=O)CC2=CSC(N[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)=N2)C=C1)C1=CC=CC=C1 > InChI=1S/C27H32N4O8S/c32-19(16-4-2-1-3-5-16)13-28-11-10-15-6-8-17(9-7-15)29-20(33)12-18-14-40-27(30-18)31-25-23(36)21(34)22(35)24(39-25)26(37)38/h1-9,14,19,21-25,28,32,34-36H,10-13H2,(H,29,33)(H,30,31)(H,37,38)/t19-,21-,22-,23+,24-,25+/m0/s1 > YBQVFLMYXJIJCA-ZEJZDXSBSA-N > C27H32N4O8S > 572.63 > 572.19408518 > 11 > 72 > -0.01861605568674457 > 59.650053952224 > 0 > 8 > 0 > 0 > (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[4-({[4-(2-{[(2R)-2-hydroxy-2-phenylethyl]amino}ethyl)phenyl]carbamoyl}methyl)-1,3-thiazol-2-yl]amino}oxane-2-carboxylic acid > 1.33 > -1.3824569758592247 > -4.39 > 1 > 0 > 4 > 0 > 8.746674776585646 > 2.6388066119312246 > 9.683958020697643 > 193.5 > 146.25399999999993 > 12 > 0 > 2.33e-02 g/l > mirabegron N-glucuronide > 0 $$$$