448667 -OEChem-03271813483D 73 77 0 1 0 0 0 0 0999 V2000 2.2786 -0.6788 -0.5446 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0439 -0.4924 3.3679 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4051 -0.3423 -2.2968 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4838 -0.4916 -1.9680 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9451 -1.9858 -0.0123 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4874 -6.6445 -1.4234 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0132 6.2980 -0.6908 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2895 -1.1032 -0.1164 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1468 0.4635 0.0186 N 0 0 1 0 0 0 0 0 0 0 0 0 0.0162 0.7435 -0.8716 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2411 4.0026 0.2697 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3119 -0.7223 1.3148 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0825 -0.6184 1.9502 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9003 0.5644 1.4633 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2087 0.4994 1.5564 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9171 -0.2432 -1.1639 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0108 -2.3250 -0.4557 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2973 1.8558 -1.7584 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6625 0.1363 1.4672 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0796 -3.4741 -0.7135 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7350 -0.1168 0.2832 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5841 3.0376 -1.4743 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3408 -0.2728 2.6095 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3167 0.2128 0.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6980 -4.2984 0.3384 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6092 -3.7024 -2.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1981 1.1657 0.0432 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3868 -0.9696 1.1575 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1711 3.9982 -0.5588 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8034 3.1595 -2.1301 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6918 -0.6100 2.5264 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6676 -0.1245 0.1599 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3552 -0.5359 1.3017 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1665 -5.3665 0.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2553 -4.7705 -2.2405 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3477 1.6085 0.6971 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5365 -0.5266 1.8116 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6432 -5.6025 -1.1904 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9893 5.0967 -0.2952 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6216 4.2579 -1.8664 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0170 0.7624 1.5814 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2147 5.2265 -0.9488 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8405 2.9290 0.4614 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7739 -1.5585 1.8600 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6061 -1.5630 1.7966 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8418 0.6358 2.0171 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3912 1.5118 1.6788 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9921 1.3189 0.8621 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0244 0.9180 2.5543 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6253 -2.1547 -1.3489 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7301 -2.5867 0.3298 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1582 1.5325 -2.7975 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3502 2.1547 -1.6785 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8515 -0.5077 3.7472 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8337 -0.3369 3.5683 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7969 0.5399 -0.6528 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0618 -4.1224 1.3469 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9043 -3.0637 -2.8286 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6766 1.8228 -0.6481 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0345 -1.9773 1.3529 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7803 3.9052 -0.0424 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1318 2.4121 -2.8467 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2270 -0.9310 3.4153 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1845 -0.0650 -0.7935 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4071 -0.7984 1.2371 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4619 -6.0067 0.9260 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6235 -4.9491 -3.2471 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0578 -1.1855 2.4999 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6611 5.8438 0.4224 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5753 4.3531 -2.3784 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9145 1.0932 2.0988 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6491 -7.1124 -0.5862 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5762 6.8653 -0.0325 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 9 1 0 0 0 0 1 21 1 0 0 0 0 2 13 1 0 0 0 0 2 54 1 0 0 0 0 3 16 2 0 0 0 0 6 38 1 0 0 0 0 6 72 1 0 0 0 0 7 42 1 0 0 0 0 7 73 1 0 0 0 0 8 12 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 10 16 1 0 0 0 0 10 18 1 0 0 0 0 11 43 3 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 12 44 1 0 0 0 0 13 14 1 0 0 0 0 13 45 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 19 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 17 20 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 18 22 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 19 23 2 0 0 0 0 19 24 1 0 0 0 0 20 25 2 0 0 0 0 20 26 1 0 0 0 0 21 27 1 0 0 0 0 21 28 2 0 0 0 0 22 29 2 0 0 0 0 22 30 1 0 0 0 0 23 31 1 0 0 0 0 23 55 1 0 0 0 0 24 32 2 0 0 0 0 24 56 1 0 0 0 0 25 34 1 0 0 0 0 25 57 1 0 0 0 0 26 35 2 0 0 0 0 26 58 1 0 0 0 0 27 36 2 0 0 0 0 27 59 1 0 0 0 0 28 37 1 0 0 0 0 28 60 1 0 0 0 0 29 39 1 0 0 0 0 29 61 1 0 0 0 0 30 40 2 0 0 0 0 30 62 1 0 0 0 0 31 33 2 0 0 0 0 31 63 1 0 0 0 0 32 33 1 0 0 0 0 32 64 1 0 0 0 0 33 65 1 0 0 0 0 34 38 2 0 0 0 0 34 66 1 0 0 0 0 35 38 1 0 0 0 0 35 67 1 0 0 0 0 36 41 1 0 0 0 0 36 43 1 0 0 0 0 37 41 2 0 0 0 0 37 68 1 0 0 0 0 39 42 2 0 0 0 0 39 69 1 0 0 0 0 40 42 1 0 0 0 0 40 70 1 0 0 0 0 41 71 1 0 0 0 0 M END > DB03141 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/UYUWNNRWESUYOB-FIRIVFDPSA-N/SDF?record_type=3d > O[C@@H]1CN(N(CC2=CC=C(O)C=C2)C(=O)N(CC2=CC=C(O)C=C2)[C@@H]1CC1=CC=CC=C1)S(=O)(=O)C1=CC(=CC=C1)C#N > InChI=1S/C32H30N4O6S/c33-19-26-7-4-8-29(17-26)43(41,42)36-22-31(39)30(18-23-5-2-1-3-6-23)34(20-24-9-13-27(37)14-10-24)32(40)35(36)21-25-11-15-28(38)16-12-25/h1-17,30-31,37-39H,18,20-22H2/t30-,31-/m1/s1 > UYUWNNRWESUYOB-FIRIVFDPSA-N > C32H30N4O6S > 598.669 > 598.188605402 > 7 > 73 > 61.1714858053031 > 1 > 3 > 0 > 0 > 3-{[(5R,6R)-5-benzyl-6-hydroxy-2,4-bis[(4-hydroxyphenyl)methyl]-3-oxo-1,2,4-triazepan-1-yl]sulfonyl}benzonitrile > 3.57 > 4.519939232666666 > -4.63 > 1 > 5 > 0 > 9.78919005724933 > 9.187139961739074 > -3.1961870437301503 > 145.40999999999997 > 161.28519999999997 > 7 > 0 > 1.41e-02 g/l > 3-[(5R,6R)-5-benzyl-6-hydroxy-2,4-bis[(4-hydroxyphenyl)methyl]-3-oxo-1,2,4-triazepan-1-ylsulfonyl]benzonitrile > 0 $$$$