447923 -OEChem-10051720023D 80 84 0 1 0 0 0 0 0999 V2000 0.0630 -1.1738 -3.6088 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0406 0.4866 1.9403 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5609 -2.6212 -1.0964 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5104 0.1292 1.6373 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7654 -0.9431 0.7627 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7102 0.8519 -0.7629 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4549 -0.8301 0.0978 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3742 1.6274 -1.2939 N 0 0 2 0 0 0 0 0 0 0 0 0 0.4162 1.3749 -0.1498 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0847 -1.3336 -1.1876 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3741 -0.5267 -2.4122 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1241 0.9156 -2.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6045 -1.5368 -1.1143 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0105 0.3584 0.7114 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1753 -1.8003 0.9132 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6273 3.0384 -1.5674 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3687 2.3739 0.3133 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9544 -2.7562 -0.3121 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6633 -1.5743 0.8706 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5654 3.6458 -0.5583 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7903 1.9673 0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0755 -3.9948 -0.9423 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1580 -2.6509 1.0639 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4370 -2.2070 -0.1023 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2678 -0.7318 1.8036 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5370 2.8551 0.0555 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4630 4.9995 -0.2375 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5052 1.2280 0.9722 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3927 2.3303 -1.1748 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4004 -5.1279 -0.1965 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4830 -3.7841 1.8096 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8156 -1.9971 -0.1423 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6041 -5.0225 1.1795 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6461 -0.5219 1.7637 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4200 -1.1546 0.7909 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8227 0.8518 0.7098 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4060 3.4182 0.9900 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3321 5.5624 0.6972 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7098 1.9541 -1.4372 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4248 1.2147 -0.4950 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3035 4.7718 1.3108 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8663 -3.4656 -2.0122 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8224 -0.2009 2.8424 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3604 -2.3254 -1.3549 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4723 -0.5284 -2.4358 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2152 0.9623 -2.5570 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2590 1.3583 -3.3914 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1217 -0.6692 -0.7023 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0255 -1.6638 -2.1198 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8355 -1.7354 1.9544 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9400 -2.8251 0.6023 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2758 3.6323 -1.7441 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1841 3.1142 -2.5134 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2535 2.4872 1.3995 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2079 3.3836 -0.0623 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3196 -0.6928 -4.3624 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9167 -4.0907 -2.0131 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0615 -1.6947 1.5682 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9116 -2.8488 -0.8014 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6778 -0.2321 2.5669 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6636 1.8046 -0.1895 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7107 5.6256 -0.7095 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9862 0.9725 1.8897 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8469 2.9078 -1.9160 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4939 -6.0925 -0.6869 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6402 -3.7019 2.8810 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8566 -5.9048 1.7602 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1038 0.1377 2.4962 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1669 2.8049 1.4635 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2527 6.6164 0.9467 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1666 2.2435 -2.3798 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9812 5.2104 2.0374 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0050 -0.3327 1.4811 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9579 1.1892 -1.6410 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1522 -2.9002 -2.6208 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3999 -4.3162 -1.5033 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6124 -3.8776 -2.6997 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5542 0.6953 3.4121 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9622 -0.8484 2.6565 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5196 -0.7731 3.4634 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 56 1 0 0 0 0 2 14 2 0 0 0 0 3 32 1 0 0 0 0 3 42 1 0 0 0 0 4 36 1 0 0 0 0 4 43 1 0 0 0 0 5 35 1 0 0 0 0 5 73 1 0 0 0 0 6 40 1 0 0 0 0 6 74 1 0 0 0 0 7 10 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 16 1 0 0 0 0 9 14 1 0 0 0 0 9 17 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 10 44 1 0 0 0 0 11 12 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 18 1 0 0 0 0 13 48 1 0 0 0 0 13 49 1 0 0 0 0 15 19 1 0 0 0 0 15 50 1 0 0 0 0 15 51 1 0 0 0 0 16 20 1 0 0 0 0 16 52 1 0 0 0 0 16 53 1 0 0 0 0 17 21 1 0 0 0 0 17 54 1 0 0 0 0 17 55 1 0 0 0 0 18 22 2 0 0 0 0 18 23 1 0 0 0 0 19 24 2 0 0 0 0 19 25 1 0 0 0 0 20 26 2 0 0 0 0 20 27 1 0 0 0 0 21 28 2 0 0 0 0 21 29 1 0 0 0 0 22 30 1 0 0 0 0 22 57 1 0 0 0 0 23 31 2 0 0 0 0 23 58 1 0 0 0 0 24 32 1 0 0 0 0 24 59 1 0 0 0 0 25 34 2 0 0 0 0 25 60 1 0 0 0 0 26 37 1 0 0 0 0 26 61 1 0 0 0 0 27 38 2 0 0 0 0 27 62 1 0 0 0 0 28 36 1 0 0 0 0 28 63 1 0 0 0 0 29 39 2 0 0 0 0 29 64 1 0 0 0 0 30 33 2 0 0 0 0 30 65 1 0 0 0 0 31 33 1 0 0 0 0 31 66 1 0 0 0 0 32 35 2 0 0 0 0 33 67 1 0 0 0 0 34 35 1 0 0 0 0 34 68 1 0 0 0 0 36 40 2 0 0 0 0 37 41 2 0 0 0 0 37 69 1 0 0 0 0 38 41 1 0 0 0 0 38 70 1 0 0 0 0 39 40 1 0 0 0 0 39 71 1 0 0 0 0 41 72 1 0 0 0 0 42 75 1 0 0 0 0 42 76 1 0 0 0 0 42 77 1 0 0 0 0 43 78 1 0 0 0 0 43 79 1 0 0 0 0 43 80 1 0 0 0 0 M END > DB02804 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/PMBZSBGCSQGJAQ-GRKNLSHJSA-N/SDF?record_type=3d > [H][C@@]1(O)CN(CC2=CC=CC=C2)N(CC2=CC(OC)=C(O)C=C2)C(=O)N(CC2=CC(OC)=C(O)C=C2)[C@]1([H])CC1=CC=CC=C1 > InChI=1S/C34H37N3O6/c1-42-32-18-26(13-15-29(32)38)21-36-28(17-24-9-5-3-6-10-24)31(40)23-35(20-25-11-7-4-8-12-25)37(34(36)41)22-27-14-16-30(39)33(19-27)43-2/h3-16,18-19,28,31,38-40H,17,20-23H2,1-2H3/t28-,31-/m1/s1 > PMBZSBGCSQGJAQ-GRKNLSHJSA-N > C34H37N3O6 > 583.6741 > 583.268235931 > 7 > 80 > -0.0034688811065180197 > 63.060620231095925 > 1 > 3 > 0 > 0 > (5R,6R)-1,5-dibenzyl-6-hydroxy-2,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]-1,2,4-triazepan-3-one > 3.99 > 4.6984764766666665 > -4.52 > 1 > 0 > 5 > 0 > 10.228723474257382 > 9.626688887421409 > 2.8176395122703295 > 105.94000000000003 > 164.6834 > 10 > 0 > 1.76e-02 g/l > tetrahydrofolic acid > 0 $$$$