446783 -OEChem-12201913313D 62 63 0 1 0 0 0 0 0999 V2000 -2.4987 -2.2342 -2.2223 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0443 -0.5530 1.2139 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7885 1.1812 1.9664 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9017 -1.2548 -0.1550 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4711 -0.0197 -0.6423 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3668 1.0025 -0.9643 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5514 0.4546 0.3460 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5755 1.4999 0.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4706 -2.6499 -0.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4711 -3.7857 -0.4896 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9366 -3.4572 -0.2086 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9325 -3.0206 -0.3394 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8565 -0.3435 0.3126 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4597 -2.2665 -0.9953 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8779 -1.9038 0.1142 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4830 2.4573 -0.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3531 -2.2199 -0.1571 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2988 -1.1263 0.2713 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9156 0.2027 1.2436 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7885 1.9739 -0.4652 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7444 3.8258 -0.2247 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6437 -0.1125 -0.6228 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8286 -1.1279 1.5617 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7985 2.8588 -0.8425 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2658 4.7107 -0.6022 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5372 4.2271 -0.9111 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5183 0.8992 -0.2267 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7031 -0.1158 1.9578 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0479 0.8976 1.0636 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9670 -0.2426 -1.5964 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6721 0.5617 -1.6921 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8272 1.8633 -1.4672 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1561 0.4571 1.3704 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7937 1.5004 0.1139 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1311 0.6547 0.7922 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2433 1.9967 0.9663 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7631 -1.3459 0.8472 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2255 -1.7370 -0.6333 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3314 -2.4282 0.9871 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2035 -4.7011 0.0514 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3414 -3.9932 -1.5589 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0776 -3.2129 -1.4094 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1814 -3.9462 0.1935 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5595 -4.3162 -0.4861 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0772 -3.3109 0.8685 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6586 -1.3820 0.6003 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2670 -0.3309 -0.7033 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7347 -1.7188 1.1865 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6097 -0.9731 -0.4006 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6284 -3.1531 0.3515 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4959 -2.4186 -1.2274 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0021 0.9100 -0.4174 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7314 4.2143 0.0118 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2352 -0.0988 -1.6298 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5658 -1.9109 2.2680 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7883 2.4817 -1.0831 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0623 5.7762 -0.6562 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3236 4.9160 -1.2052 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7859 1.6890 -0.9225 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1151 -0.1165 2.9628 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7290 -0.2112 1.8277 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7284 1.6858 1.3722 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 19 1 0 0 0 0 2 61 1 0 0 0 0 3 19 2 0 0 0 0 4 5 1 0 0 0 0 4 14 1 0 0 0 0 4 37 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 30 1 0 0 0 0 6 8 1 0 0 0 0 6 31 1 0 0 0 0 6 32 1 0 0 0 0 7 13 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 8 16 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 10 11 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 14 1 0 0 0 0 11 44 1 0 0 0 0 11 45 1 0 0 0 0 12 15 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 19 1 0 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 15 17 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 20 2 0 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 18 22 2 0 0 0 0 18 23 1 0 0 0 0 20 24 1 0 0 0 0 20 52 1 0 0 0 0 21 25 2 0 0 0 0 21 53 1 0 0 0 0 22 27 1 0 0 0 0 22 54 1 0 0 0 0 23 28 2 0 0 0 0 23 55 1 0 0 0 0 24 26 2 0 0 0 0 24 56 1 0 0 0 0 25 26 1 0 0 0 0 25 57 1 0 0 0 0 26 58 1 0 0 0 0 27 29 2 0 0 0 0 27 59 1 0 0 0 0 28 29 1 0 0 0 0 28 60 1 0 0 0 0 29 62 1 0 0 0 0 M END > DB03471 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/SMNHQYPORNSAQH-HSZRJFAPSA-N/SDF?record_type=3d > [H]N([C@@H](CCC(O)=O)CCC1=CC=CC=C1)C(=O)CCCCCCC1=CC=CC=C1 > InChI=1S/C25H33NO3/c27-24(16-10-2-1-5-11-21-12-6-3-7-13-21)26-23(19-20-25(28)29)18-17-22-14-8-4-9-15-22/h3-4,6-9,12-15,23H,1-2,5,10-11,16-20H2,(H,26,27)(H,28,29)/t23-/m1/s1 > SMNHQYPORNSAQH-HSZRJFAPSA-N > C25H33NO3 > 395.5344 > 395.246043927 > 3 > 62 > -0.9960778454192588 > 46.789454701037585 > 0 > 2 > 0 > 0 > (4R)-6-phenyl-4-(7-phenylheptanamido)hexanoic acid > 5.17 > 5.771698189333334 > -6.29 > 0 > -1 > 2 > -1 > 15.931823091969507 > 4.595231244317814 > -0.7762532642170046 > 66.39999999999999 > 116.26730000000002 > 14 > 0 > 2.01e-04 g/l > N-{3-[4-(3-aminopropyl)piperazin-1-yl]propyl}-3-[2-(thiophen-2-yl)acetamido]-5-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzamide > 0 $$$$