9851116 -OEChem-05092312043D 79 82 0 1 0 0 0 0 0999 V2000 -5.0355 -0.3086 0.8111 S 0 0 0 0 0 0 0 0 0 0 0 0 4.1591 -0.5757 1.6232 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1582 0.0641 -0.5629 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5960 0.6128 1.8463 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9582 -1.3809 1.1470 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6023 0.6907 -0.2686 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4609 2.3254 -1.7328 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3829 0.2744 0.4426 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4699 -1.7857 0.8064 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0484 0.5285 -0.1044 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1971 1.3377 -1.5240 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8077 1.8195 -0.3987 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0201 2.5969 -1.8092 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3563 -0.2828 1.2975 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7418 0.0867 0.6673 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6001 -2.3533 0.1070 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2280 3.5320 -2.0398 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9403 0.6865 2.4100 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1619 -0.6151 0.4103 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5795 -3.8867 0.2255 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6534 -4.6010 -0.7698 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3721 1.9786 1.8760 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8422 -1.7380 0.6905 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8055 -4.2517 -0.6143 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6646 -0.9453 -0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2166 3.0593 1.6213 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9974 2.0923 1.6367 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3448 -3.1777 -1.3224 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6155 -5.0023 0.2379 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6917 4.2536 1.1275 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5223 3.2866 1.1427 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8139 0.6520 -0.4572 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6777 4.3672 0.8882 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6940 -2.8543 -1.1785 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9648 -4.6788 0.3819 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5039 -3.6049 -0.3264 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7673 0.0659 -1.2901 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4735 1.9945 -0.6236 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3800 0.8222 -2.2892 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0863 2.7508 -1.6227 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0395 2.1645 -2.4555 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3605 -0.2662 -0.7936 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2869 0.1890 0.9088 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1426 1.6089 -1.5432 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3516 0.5975 -2.3191 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8824 1.6085 -0.3441 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5782 2.5669 0.3726 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7380 3.3820 -1.0947 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7594 2.9579 -2.8115 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7472 -1.2012 1.7512 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0591 0.8528 -0.3193 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5278 -2.0754 -0.9522 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9963 3.8880 -3.0498 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3025 3.3190 -2.0211 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0251 4.3445 -1.3326 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1957 0.2098 3.0610 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8013 0.9100 3.0533 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5924 -4.2699 0.0411 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3199 -4.1874 1.2496 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1742 -2.2316 1.6704 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9734 -4.3775 -1.7960 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7771 -5.6860 -0.6571 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0550 -1.9633 1.7338 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4789 -0.7005 -1.0464 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2853 2.9854 1.8045 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6684 1.2620 1.8380 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7294 -2.5910 -1.9990 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2063 -5.8396 0.7970 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3493 5.0950 0.9293 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5886 3.3768 0.9597 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0867 5.2972 0.5043 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1146 -2.0211 -1.7337 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5953 -5.2623 1.0464 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5542 -3.3521 -0.2141 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0423 -0.9795 -1.1830 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7308 2.4690 0.0104 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1208 0.3656 -2.9390 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8203 3.7957 -1.7533 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5160 2.7532 -3.2339 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 1 25 1 0 0 0 0 1 32 1 0 0 0 0 2 15 2 0 0 0 0 3 19 2 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 15 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 17 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 8 51 1 0 0 0 0 9 16 1 0 0 0 0 9 19 1 0 0 0 0 9 60 1 0 0 0 0 10 12 1 0 0 0 0 10 42 1 0 0 0 0 10 43 1 0 0 0 0 11 13 1 0 0 0 0 11 44 1 0 0 0 0 11 45 1 0 0 0 0 12 46 1 0 0 0 0 12 47 1 0 0 0 0 13 48 1 0 0 0 0 13 49 1 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 14 50 1 0 0 0 0 16 20 1 0 0 0 0 16 23 1 0 0 0 0 16 52 1 0 0 0 0 17 53 1 0 0 0 0 17 54 1 0 0 0 0 17 55 1 0 0 0 0 18 22 1 0 0 0 0 18 56 1 0 0 0 0 18 57 1 0 0 0 0 20 21 1 0 0 0 0 20 58 1 0 0 0 0 20 59 1 0 0 0 0 21 24 1 0 0 0 0 21 61 1 0 0 0 0 21 62 1 0 0 0 0 22 26 2 0 0 0 0 22 27 1 0 0 0 0 23 25 2 0 0 0 0 23 63 1 0 0 0 0 24 28 2 0 0 0 0 24 29 1 0 0 0 0 25 64 1 0 0 0 0 26 30 1 0 0 0 0 26 65 1 0 0 0 0 27 31 2 0 0 0 0 27 66 1 0 0 0 0 28 34 1 0 0 0 0 28 67 1 0 0 0 0 29 35 2 0 0 0 0 29 68 1 0 0 0 0 30 33 2 0 0 0 0 30 69 1 0 0 0 0 31 33 1 0 0 0 0 31 70 1 0 0 0 0 32 37 2 0 0 0 0 32 38 1 0 0 0 0 33 71 1 0 0 0 0 34 36 2 0 0 0 0 34 72 1 0 0 0 0 35 36 1 0 0 0 0 35 73 1 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 38 40 2 0 0 0 0 38 76 1 0 0 0 0 39 41 2 0 0 0 0 39 77 1 0 0 0 0 40 41 1 0 0 0 0 40 78 1 0 0 0 0 41 79 1 0 0 0 0 M END > DB17760 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/RHJLQMVZXQKJKB-FPHSVDBKSA-N/SDF?record_type=3d > CN1CCN(CC1)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCC1=CC=CC=C1)\C=C\S(=O)(=O)C1=CC=CC=C1 > InChI=1S/C32H38N4O4S/c1-35-20-22-36(23-21-35)32(38)34-30(25-27-13-7-3-8-14-27)31(37)33-28(18-17-26-11-5-2-6-12-26)19-24-41(39,40)29-15-9-4-10-16-29/h2-16,19,24,28,30H,17-18,20-23,25H2,1H3,(H,33,37)(H,34,38)/b24-19+/t28-,30-/m0/s1 > RHJLQMVZXQKJKB-FPHSVDBKSA-N > C32H38N4O4S > 574.74 > 574.261376894 > 5 > 79 > 2.0002575993671337 > 62.227993171300525 > 0 > 2 > 0 > 0 > (2S)-N-[(1E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]-2-{[(E)-4-methylpiperazine-1-carbonyl]amino}-3-phenylpropanamide > 3.9619344793333324 > 1 > 1 > 4 > 1 > 98.82 > 162.2231 > 11 > 0 > (2S)-N-[(1E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]-2-[(E)-4-methylpiperazine-1-carbonylamino]-3-phenylpropanamide > 0 $$$$