3038505 -OEChem-10051720483D 77 80 0 1 0 0 0 0 0999 V2000 -0.5801 -2.6208 -0.8710 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9644 -1.8003 -1.9444 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5156 -1.8692 -0.2380 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9196 0.9516 1.7291 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3145 1.8484 -1.8207 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0484 4.0725 -1.4600 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9405 -1.6704 1.2238 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7305 1.4057 0.3386 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9837 -3.0728 0.8859 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6403 -3.9948 -0.1543 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5821 -3.9910 2.0576 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9258 -1.9525 1.3214 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0521 -5.3687 0.1357 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0028 -5.4026 1.6523 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2818 -1.0006 0.1693 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2582 -2.4483 0.3018 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7202 0.3694 0.7227 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1485 -0.9464 0.9089 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3997 -1.6036 -0.6662 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6764 1.5155 -0.2998 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3054 -1.4165 1.7819 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8728 0.5504 1.0555 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4991 -0.4724 1.7780 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1699 2.8366 0.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8210 0.0576 0.4041 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9826 0.9968 -0.2381 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9224 -2.3703 -2.8413 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3160 2.7940 0.1378 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2770 3.7224 0.8375 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5193 3.1728 0.1249 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0261 -0.3310 -0.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4154 1.5649 -1.4496 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2889 -2.5231 -4.2076 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4182 0.2180 -1.4234 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6179 1.1718 -2.0402 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7334 4.9443 1.3316 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9757 4.3949 0.6191 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4998 2.9876 -1.1142 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0826 5.2805 1.2225 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4754 -3.7259 -1.2005 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7228 -4.0642 0.0088 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0659 -3.7120 3.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4988 -3.9934 2.2429 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4771 -1.3851 2.1458 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8404 -2.3888 1.7462 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6618 -6.1774 -0.2775 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0420 -5.4513 -0.2819 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9995 -5.6209 2.0542 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3147 -6.1649 2.0296 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4154 -0.8160 -0.4741 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0656 0.6532 1.5573 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7316 0.2959 1.1439 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5892 -1.5854 2.1724 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3831 -1.1424 -0.1444 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2713 1.2460 -1.1820 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6493 1.6370 -0.6684 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9769 -1.5529 2.8207 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6203 -2.4098 1.4352 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3152 0.3781 2.4477 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3649 -0.9920 2.2075 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7956 -1.7119 -2.9094 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2346 -3.3514 -2.4663 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6910 3.1066 0.9814 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1959 3.4458 0.1084 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2238 3.4703 0.9303 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2249 2.4901 -0.3411 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6788 -1.0538 0.2789 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8376 2.3125 -1.9817 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3542 -0.0870 -1.8816 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4030 -3.1644 -4.1513 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9547 -1.5522 -4.5880 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9954 -2.9578 -4.9201 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9278 1.6126 -2.9834 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0383 5.6336 1.8018 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0264 4.6566 0.5349 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4380 6.2318 1.6075 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7802 2.0003 -2.6292 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 19 1 0 0 0 0 2 27 1 0 0 0 0 3 19 2 0 0 0 0 4 22 2 0 0 0 0 5 38 1 0 0 0 0 5 77 1 0 0 0 0 6 38 2 0 0 0 0 7 16 1 0 0 0 0 7 18 1 0 0 0 0 7 53 1 0 0 0 0 8 22 1 0 0 0 0 8 26 1 0 0 0 0 8 28 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 16 1 0 0 0 0 10 13 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 42 1 0 0 0 0 11 43 1 0 0 0 0 12 15 1 0 0 0 0 12 44 1 0 0 0 0 12 45 1 0 0 0 0 13 14 1 0 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 15 17 1 0 0 0 0 15 19 1 0 0 0 0 15 50 1 0 0 0 0 17 20 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 18 21 1 0 0 0 0 18 22 1 0 0 0 0 18 54 1 0 0 0 0 20 24 1 0 0 0 0 20 55 1 0 0 0 0 20 56 1 0 0 0 0 21 23 1 0 0 0 0 21 57 1 0 0 0 0 21 58 1 0 0 0 0 23 25 1 0 0 0 0 23 59 1 0 0 0 0 23 60 1 0 0 0 0 24 29 2 0 0 0 0 24 30 1 0 0 0 0 25 26 1 0 0 0 0 25 31 2 0 0 0 0 26 32 2 0 0 0 0 27 33 1 0 0 0 0 27 61 1 0 0 0 0 27 62 1 0 0 0 0 28 38 1 0 0 0 0 28 63 1 0 0 0 0 28 64 1 0 0 0 0 29 36 1 0 0 0 0 29 65 1 0 0 0 0 30 37 2 0 0 0 0 30 66 1 0 0 0 0 31 34 1 0 0 0 0 31 67 1 0 0 0 0 32 35 1 0 0 0 0 32 68 1 0 0 0 0 33 70 1 0 0 0 0 33 71 1 0 0 0 0 33 72 1 0 0 0 0 34 35 2 0 0 0 0 34 69 1 0 0 0 0 35 73 1 0 0 0 0 36 39 2 0 0 0 0 36 74 1 0 0 0 0 37 39 1 0 0 0 0 37 75 1 0 0 0 0 39 76 1 0 0 0 0 M END > DB05796 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/XMQODGUTLZXUGZ-RPBOFIJWSA-N/SDF?record_type=3d > CCOC(=O)[C@H](CCC1=CC=CC=C1)CC1(CCCC1)C(=O)N[C@H]1CCC2=CC=CC=C2N(CC(O)=O)C1=O > InChI=1S/C31H38N2O6/c1-2-39-29(37)24(15-14-22-10-4-3-5-11-22)20-31(18-8-9-19-31)30(38)32-25-17-16-23-12-6-7-13-26(23)33(28(25)36)21-27(34)35/h3-7,10-13,24-25H,2,8-9,14-21H2,1H3,(H,32,38)(H,34,35)/t24-,25+/m1/s1 > XMQODGUTLZXUGZ-RPBOFIJWSA-N > C31H38N2O6 > 534.6432 > 534.272986958 > 5 > 77 > -0.9992499081587616 > 57.415661827542785 > 0 > 2 > 0 > 0 > 2-[(3S)-3-{1-[(2R)-3-ethoxy-3-oxo-2-(2-phenylethyl)propyl]cyclopentaneamido}-2-oxo-2,3,4,5-tetrahydro-1H-1-benzazepin-1-yl]acetic acid > 4.02 > 5.0066087910000014 > -5.55 > 1 > -1 > 4 > -1 > 12.616455082567802 > 3.876837915004143 > -0.0548329070203601 > 113.01 > 145.9397 > 12 > 0 > 1.50e-03 g/l > biotin > 0 $$$$