23654987 -OEChem-12152013033D 93 98 0 1 0 0 0 0 0999 V2000 10.7207 -0.4647 1.1781 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5180 -0.6442 -0.9710 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4429 -2.2288 -1.7248 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6700 -2.1926 0.7031 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5967 -3.1729 -1.2056 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2241 5.9291 0.0229 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9744 -0.7733 0.4969 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8429 -1.5022 -0.0190 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2680 -2.0429 -0.5712 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4211 -1.6469 0.0361 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.8169 -1.6729 -0.0782 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6183 -1.2475 0.7650 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6502 -0.0594 0.8388 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1782 -2.2300 -0.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2101 -0.5370 1.0246 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7285 -2.6642 -0.1193 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1563 -2.1068 -0.4822 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9157 -1.8994 0.4229 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4080 0.1782 1.5293 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4014 -0.9600 -1.1627 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3046 -2.7310 0.6289 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0297 -1.4146 -1.6558 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9368 -3.1560 0.1018 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7305 -1.4034 -0.8540 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3253 -1.3796 0.1554 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8292 0.6494 1.2348 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8432 -0.2001 -0.6582 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3476 -0.7323 1.1640 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0279 -1.6687 -0.2054 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2523 0.9206 -1.6103 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9330 0.6138 0.8016 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5974 -2.1933 -0.4448 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4298 0.6072 0.9148 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2430 -0.4655 0.5246 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7095 2.2599 -1.1738 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0369 1.7733 1.4290 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6392 -0.3496 0.6886 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4634 3.0533 -0.3237 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4675 2.6714 -1.6304 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4180 1.8698 1.5831 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9621 4.2907 0.0804 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0336 3.9089 -1.2263 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2218 0.8023 1.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7136 4.7185 -0.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7771 5.1437 0.9961 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3719 4.3497 -1.7209 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5887 -1.7734 1.7307 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8618 0.5974 1.6881 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7161 0.5427 -0.0772 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2775 -1.7659 -1.3182 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7724 -3.1487 -0.3271 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0946 -1.0446 1.9897 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 0.3435 1.0437 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6272 -3.2330 0.8127 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4178 -3.3211 -0.9380 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3240 -2.8780 -1.2441 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6917 -2.5768 -0.4050 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9067 -2.4728 1.3587 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7979 1.0849 1.5444 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3727 -0.2866 2.5230 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2551 -0.1203 -0.4725 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9857 -0.5722 -2.0059 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8215 -3.6036 1.0472 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1185 -2.0551 1.4677 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4926 -0.5622 -2.0808 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1371 -2.1617 -2.4509 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0428 -3.9641 -0.6316 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3225 -3.5392 0.9228 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3974 -0.8881 -0.8227 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0373 -2.2112 0.1609 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1764 1.3116 2.0345 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8838 1.2098 0.2933 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8025 0.1381 0.3787 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8613 -1.1912 2.0178 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3175 -0.5432 1.4691 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3460 0.9925 -1.6769 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9052 0.7055 -2.6298 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5224 1.3552 1.4990 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6476 0.9276 -0.2096 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5904 -2.2620 -0.3819 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4243 2.6237 1.7224 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2978 -1.1657 0.3950 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4356 2.7145 0.0242 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1105 2.0350 -2.2955 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8601 2.7752 1.9873 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2998 0.8644 1.3297 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2419 5.3247 1.9341 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0208 6.0991 0.5195 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7271 4.6636 1.2565 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0521 4.5178 -0.8793 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8349 3.6007 -2.3724 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2780 5.2756 -2.2979 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8429 6.3856 0.6131 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 2 27 1 0 0 0 0 2 29 1 0 0 0 0 3 24 2 0 0 0 0 4 29 2 0 0 0 0 5 32 2 0 0 0 0 6 44 1 0 0 0 0 6 93 1 0 0 0 0 7 12 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 8 24 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 9 29 1 0 0 0 0 10 17 1 0 0 0 0 10 28 1 0 0 0 0 10 32 1 0 0 0 0 11 32 1 0 0 0 0 11 34 1 0 0 0 0 11 80 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 47 1 0 0 0 0 13 15 1 0 0 0 0 13 48 1 0 0 0 0 13 49 1 0 0 0 0 14 16 1 0 0 0 0 14 50 1 0 0 0 0 14 51 1 0 0 0 0 15 52 1 0 0 0 0 15 53 1 0 0 0 0 16 54 1 0 0 0 0 16 55 1 0 0 0 0 17 20 1 0 0 0 0 17 21 1 0 0 0 0 17 56 1 0 0 0 0 18 25 1 0 0 0 0 18 57 1 0 0 0 0 18 58 1 0 0 0 0 19 26 1 0 0 0 0 19 59 1 0 0 0 0 19 60 1 0 0 0 0 20 22 1 0 0 0 0 20 61 1 0 0 0 0 20 62 1 0 0 0 0 21 23 1 0 0 0 0 21 63 1 0 0 0 0 21 64 1 0 0 0 0 22 65 1 0 0 0 0 22 66 1 0 0 0 0 23 67 1 0 0 0 0 23 68 1 0 0 0 0 24 27 1 0 0 0 0 25 69 1 0 0 0 0 25 70 1 0 0 0 0 26 71 1 0 0 0 0 26 72 1 0 0 0 0 27 30 1 0 0 0 0 27 73 1 0 0 0 0 28 31 1 0 0 0 0 28 74 1 0 0 0 0 28 75 1 0 0 0 0 30 35 1 0 0 0 0 30 76 1 0 0 0 0 30 77 1 0 0 0 0 31 33 1 0 0 0 0 31 78 1 0 0 0 0 31 79 1 0 0 0 0 33 34 1 0 0 0 0 33 36 2 0 0 0 0 34 37 2 0 0 0 0 35 38 2 0 0 0 0 35 39 1 0 0 0 0 36 40 1 0 0 0 0 36 81 1 0 0 0 0 37 43 1 0 0 0 0 37 82 1 0 0 0 0 38 41 1 0 0 0 0 38 83 1 0 0 0 0 39 42 2 0 0 0 0 39 84 1 0 0 0 0 40 43 2 0 0 0 0 40 85 1 0 0 0 0 41 44 2 0 0 0 0 41 45 1 0 0 0 0 42 44 1 0 0 0 0 42 46 1 0 0 0 0 43 86 1 0 0 0 0 45 87 1 0 0 0 0 45 88 1 0 0 0 0 45 89 1 0 0 0 0 46 90 1 0 0 0 0 46 91 1 0 0 0 0 46 92 1 0 0 0 0 M END > DB16037 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/HTLWMOKBJQKDIJ-WJOKGBTCSA-N/SDF?record_type=3d > CC1=CC(C[C@@H](OC(=O)N2CCC(CC2)N2CCC3=C(NC2=O)C=CC=C3)C(=O)N2CCC(CC2)N2CCOCC2)=CC(C)=C1O > InChI=1S/C35H47N5O6/c1-24-21-26(22-25(2)32(24)41)23-31(33(42)38-12-8-28(9-13-38)37-17-19-45-20-18-37)46-35(44)39-14-10-29(11-15-39)40-16-7-27-5-3-4-6-30(27)36-34(40)43/h3-6,21-22,28-29,31,41H,7-20,23H2,1-2H3,(H,36,43)/t31-/m1/s1 > HTLWMOKBJQKDIJ-WJOKGBTCSA-N > C35H47N5O6 > 633.79 > 633.352634253 > 6 > 93 > 0.7241026618307099 > 70.12705504581595 > 1 > 2 > 0 > 0 > (2R)-3-(4-hydroxy-3,5-dimethylphenyl)-1-[4-(morpholin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl 4-(2-oxo-2,3,4,5-tetrahydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate > 3.08 > 3.1127094563333335 > -3.83 > 1 > 1 > 6 > 1 > 13.103555197469692 > 10.222350418378108 > 7.4203584284840645 > 114.89 > 177.44859999999997 > 7 > 0 > 9.48e-02 g/l > 5-({4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl}methyl)-1,3-thiazolidine-2,4-dione > 0 $$$$