11705956 -OEChem-02082014543D 66 67 0 1 0 0 0 0 0999 V2000 0.6945 -3.2033 -1.2512 S 0 0 0 0 0 0 0 0 0 0 0 0 2.7468 0.0546 0.3169 P 0 0 1 0 0 0 0 0 0 0 0 0 3.8293 0.2015 1.5092 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0473 0.9034 -0.8837 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3702 -4.4060 -0.8055 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0318 -3.1592 -2.5407 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 1.5446 3.7517 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7411 2.9747 2.6657 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7406 -1.8720 -1.1377 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1588 2.2494 -3.1389 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6687 -1.7091 0.0093 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9842 -2.4465 -0.3154 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2316 0.5181 1.1355 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1583 2.0146 1.4636 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8906 -1.6896 -1.2878 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7663 -2.8011 0.9506 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5218 -2.7792 -0.0273 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7481 2.8623 0.2693 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6259 -3.8222 0.1018 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2439 2.2480 2.6579 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7288 -3.4767 1.1109 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4973 2.6692 -0.3288 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6173 3.8335 -0.2278 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8733 3.4476 -1.4235 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5015 -2.2273 0.7705 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2411 4.6116 -1.3226 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 4.4186 -1.9206 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2046 3.2413 -2.0633 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0709 -0.9892 1.2475 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6467 -2.3094 -0.0218 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7854 0.1666 0.9326 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3611 -1.1534 -0.3368 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9304 0.0845 0.1404 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2151 -2.1730 0.8917 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7402 -3.4027 -0.7947 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1644 -0.0944 2.0416 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3861 0.2096 0.5119 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5291 -1.0236 -1.6771 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1468 2.3568 1.7963 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3539 -1.4303 -2.2059 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7497 -2.3076 -1.5711 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2814 -0.7686 -0.8440 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1384 -3.3546 1.6565 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6241 -3.4371 0.7051 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1525 -1.9138 1.4587 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9297 -1.8133 -0.3384 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0118 -2.6618 0.9326 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9984 1.0835 1.9031 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0814 -3.9888 -0.8828 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1790 -4.7807 0.3940 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4252 -4.3221 1.1836 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2904 -3.3724 2.1119 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1801 1.9146 0.0529 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5912 3.9954 0.2262 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9183 5.3672 -1.7100 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2841 5.0305 -2.7740 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0479 1.6961 4.5182 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5737 4.1902 -2.4705 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9420 2.9299 -1.3133 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1810 -0.9102 1.8667 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9908 -3.2678 -0.4013 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4499 1.1306 1.3039 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2522 -1.2170 -0.9545 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9254 1.3364 -2.7494 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0895 2.1519 -3.5430 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4857 0.9848 -0.1058 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 1 6 2 0 0 0 0 1 9 1 0 0 0 0 1 17 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 2 11 1 0 0 0 0 2 13 1 0 0 0 0 3 48 1 0 0 0 0 7 20 1 0 0 0 0 7 57 1 0 0 0 0 8 20 2 0 0 0 0 9 11 1 0 0 0 0 9 38 1 0 0 0 0 10 28 1 0 0 0 0 10 64 1 0 0 0 0 10 65 1 0 0 0 0 11 12 1 0 0 0 0 11 34 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 12 35 1 0 0 0 0 13 14 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 18 1 0 0 0 0 14 20 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 19 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 22 1 0 0 0 0 18 23 2 0 0 0 0 19 21 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 21 25 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 24 2 0 0 0 0 22 53 1 0 0 0 0 23 26 1 0 0 0 0 23 54 1 0 0 0 0 24 27 1 0 0 0 0 24 28 1 0 0 0 0 25 29 2 0 0 0 0 25 30 1 0 0 0 0 26 27 2 0 0 0 0 26 55 1 0 0 0 0 27 56 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 29 31 1 0 0 0 0 29 60 1 0 0 0 0 30 32 2 0 0 0 0 30 61 1 0 0 0 0 31 33 2 0 0 0 0 31 62 1 0 0 0 0 32 33 1 0 0 0 0 32 63 1 0 0 0 0 33 66 1 0 0 0 0 M END > DB07136 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/WFFOOKSVFDUPDH-FCHUYYIVSA-N/SDF?record_type=3d > CC(C)[C@H](NS(=O)(=O)CCCC1=CC=CC=C1)P(O)(=O)C[C@H](C(O)=O)C1=CC=CC(CN)=C1 > InChI=1S/C23H33N2O6PS/c1-17(2)22(25-33(30,31)13-7-11-18-8-4-3-5-9-18)32(28,29)16-21(23(26)27)20-12-6-10-19(14-20)15-24/h3-6,8-10,12,14,17,21-22,25H,7,11,13,15-16,24H2,1-2H3,(H,26,27)(H,28,29)/t21-,22+/m0/s1 > WFFOOKSVFDUPDH-FCHUYYIVSA-N > C23H33N2O6PS > 496.557 > 496.179694 > 7 > 66 > -1.0051775970003571 > 50.67443894713762 > 1 > 4 > 0 > 0 > (2S)-2-[3-(aminomethyl)phenyl]-3-{hydroxy[(1R)-2-methyl-1-(3-phenylpropanesulfonamido)propyl]phosphoryl}propanoic acid > -0.43 > 1.2040616823195893 > -3.61 > 0 > -1 > 2 > -1 > 3.894615734957566 > 1.5162112948142485 > 9.243507547631541 > 146.79 > 128.41119999999998 > 12 > 1 > 1.22e-01 g/l > 11-[(1S,3aS,3bR,4R,9bS,11aS)-1,7-dihydroxy-11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H-cyclopenta[a]phenanthren-4-yl]-N-butyl-N-methylundecanamide > 0 $$$$