10531 -OEChem-09102110433D 80 87 0 1 0 0 0 0 0999 V2000 -1.4666 2.4629 0.7693 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4410 0.2012 1.4117 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6586 -1.0090 1.2232 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6889 1.6077 -2.4173 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3613 3.4968 0.0203 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9409 1.0014 -0.1663 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3076 0.5805 2.1914 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7181 1.7916 -1.8733 N 0 0 1 0 0 0 0 0 0 0 0 0 -0.0350 1.9557 -1.0260 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5228 -2.7014 0.9928 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3211 1.6464 2.0946 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2606 1.3082 1.0624 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9114 -0.2187 -0.5916 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1200 0.7811 -0.8633 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8811 1.8696 3.5410 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0511 0.0555 -0.2227 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2916 2.5433 -0.6518 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3396 1.6631 -1.1571 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6677 0.5639 -0.1510 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7890 0.4275 3.5556 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1738 1.5997 4.3113 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7519 -0.1781 1.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3973 1.6921 -1.2343 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5496 2.5612 -1.4121 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4420 0.0219 -1.2683 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3118 -1.3094 0.3879 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5853 -1.2828 -0.7955 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1891 2.4858 -0.6558 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6673 -1.6597 0.4224 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7232 -1.0895 -0.3158 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3874 3.9921 -1.0923 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7987 2.7239 -2.2082 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1665 -2.6611 1.2334 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4619 -2.0609 1.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8699 -1.7534 0.0519 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7285 -2.0581 -1.3891 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3327 -3.3991 2.0721 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9666 -3.0770 2.0378 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4480 -2.9377 -0.5904 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0519 -1.8852 -2.7287 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5088 -3.6570 -1.1408 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1129 -2.6045 -3.2791 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8413 -3.4904 -2.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8731 2.5398 1.7661 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6770 -0.7277 -1.5384 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3365 1.2987 0.0855 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4940 2.8786 3.7097 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1207 1.1515 3.8634 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7926 0.5116 -0.8920 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0553 1.1985 -2.1118 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8032 -0.1053 -0.0591 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8270 0.9968 0.8462 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4231 -0.5337 3.9324 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8825 0.4246 3.5813 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0036 1.3764 5.3680 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8321 2.4745 4.2472 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2695 3.2989 -2.1762 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8093 3.1299 -0.5082 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2955 0.7090 -1.2636 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3404 -0.3901 -2.2799 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0504 1.0947 -1.5660 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0864 -1.8848 -0.0238 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8254 -1.1336 -1.5742 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7379 4.6517 -0.5090 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1445 4.1108 -2.1539 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4065 4.3689 -0.9425 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1506 0.3055 2.3307 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6114 2.2169 -2.7374 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2065 3.2189 -1.3197 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4433 3.4991 -2.8975 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3918 -1.8737 1.2193 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8992 -1.6452 -0.2598 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1715 -3.3358 1.4376 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7122 -4.1873 2.7119 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2776 -3.6358 2.6676 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1626 -3.1417 0.4373 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4926 -1.1961 -3.3553 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0650 -4.3597 -0.5273 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3716 -2.4750 -4.3259 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6648 -4.0533 -2.9146 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 17 1 0 0 0 0 2 12 1 0 0 0 0 2 67 1 0 0 0 0 3 22 2 0 0 0 0 4 23 2 0 0 0 0 5 28 2 0 0 0 0 6 12 1 0 0 0 0 6 16 1 0 0 0 0 6 23 1 0 0 0 0 7 11 1 0 0 0 0 7 20 1 0 0 0 0 7 22 1 0 0 0 0 8 14 1 0 0 0 0 8 24 1 0 0 0 0 8 32 1 0 0 0 0 9 17 1 0 0 0 0 9 28 1 0 0 0 0 9 61 1 0 0 0 0 10 33 1 0 0 0 0 10 35 1 0 0 0 0 10 73 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 44 1 0 0 0 0 13 14 1 0 0 0 0 13 19 1 0 0 0 0 13 26 1 0 0 0 0 13 45 1 0 0 0 0 14 25 1 0 0 0 0 14 46 1 0 0 0 0 15 21 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 22 1 0 0 0 0 16 27 1 0 0 0 0 16 49 1 0 0 0 0 17 23 1 0 0 0 0 17 31 1 0 0 0 0 18 19 1 0 0 0 0 18 24 1 0 0 0 0 18 28 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 21 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 25 30 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 26 29 2 0 0 0 0 26 34 1 0 0 0 0 27 36 1 0 0 0 0 27 62 1 0 0 0 0 27 63 1 0 0 0 0 29 30 1 0 0 0 0 29 33 1 0 0 0 0 30 35 2 0 0 0 0 31 64 1 0 0 0 0 31 65 1 0 0 0 0 31 66 1 0 0 0 0 32 68 1 0 0 0 0 32 69 1 0 0 0 0 32 70 1 0 0 0 0 33 37 2 0 0 0 0 34 38 2 0 0 0 0 34 71 1 0 0 0 0 35 72 1 0 0 0 0 36 39 2 0 0 0 0 36 40 1 0 0 0 0 37 38 1 0 0 0 0 37 74 1 0 0 0 0 38 75 1 0 0 0 0 39 41 1 0 0 0 0 39 76 1 0 0 0 0 40 42 2 0 0 0 0 40 77 1 0 0 0 0 41 43 2 0 0 0 0 41 78 1 0 0 0 0 42 43 1 0 0 0 0 42 79 1 0 0 0 0 43 80 1 0 0 0 0 M END > DB00320 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/LUZRJRNZXALNLM-JGRZULCMSA-N/SDF?record_type=3d > [H][C@@]12CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@]4([H])CC5=CNC6=CC=CC(=C56)[C@@]4([H])C3)O[C@@]21O > InChI=1S/C33H37N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,17,21,23,25-27,34,42H,7,12-16,18H2,1-2H3,(H,35,39)/t21-,23-,25-,26+,27+,32-,33+/m1/s1 > LUZRJRNZXALNLM-JGRZULCMSA-N > C33H37N5O5 > 583.6774 > 583.279469319 > 6 > 80 > 1.0005236494489322 > 63.545302745925916 > 1 > 3 > 0 > 0 > (2R,4R,7R)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.0^{2,6}]dodecan-4-yl]-6-methyl-6,11-diazatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(16),9,12,14-tetraene-4-carboxamide > 3.04 > 2.7116222909811363 > -3.41 > 0 > 1 > 8 > 1 > 11.674687752899596 > 9.712761266905385 > 8.394791367163506 > 118.21000000000001 > 159.3947999999999 > 4 > 0 > 2.29e-01 g/l > (2R,4R,7R)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.0^{2,6}]dodecan-4-yl]-6-methyl-6,11-diazatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(16),9,12,14-tetraene-4-carboxamide > 0 $$$$