5360515 -OEChem-10051719213D 48 53 0 1 0 0 0 0 0999 V2000 -2.5638 -0.1622 -1.4905 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7024 2.7343 -0.1427 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9552 1.7975 -0.2468 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7703 -2.7316 -0.7990 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3452 0.5248 0.0749 N 0 0 2 0 0 0 0 0 0 0 0 0 -0.4795 0.6641 -0.5848 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1507 1.5658 0.4869 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3178 0.7397 1.1271 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8429 1.0698 -1.1673 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5661 0.3527 -1.6816 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9242 -0.6157 0.0348 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8931 2.0766 1.4961 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8710 -0.2191 -1.0965 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8094 -0.5759 1.8165 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3254 -1.2606 1.1003 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5989 -0.0205 0.5839 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0392 2.7886 0.7792 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6673 0.0078 -0.4605 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7257 1.8586 -0.1954 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0791 -1.0651 -0.5728 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0193 -0.5357 -0.1252 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1197 -1.2826 -1.0659 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8918 -2.4714 1.4986 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6452 -2.2639 -0.2055 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0324 -2.9757 0.8362 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 1.3679 1.8963 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7383 1.6683 -2.0793 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1725 -0.3598 -2.4187 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7956 1.2696 -2.2401 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3004 1.2637 2.1067 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4219 2.7898 2.1835 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7328 -1.2802 -0.8534 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6053 -0.1841 -1.9092 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4416 -0.3019 2.8144 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6227 -1.2889 1.9789 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9446 0.5997 1.4203 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4737 -1.0375 0.9722 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7052 3.6795 0.2392 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7759 3.1145 1.5224 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6609 0.9065 -1.0667 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1814 -0.9587 0.8587 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8842 -0.0372 -0.5456 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3765 -1.2810 -2.1183 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6855 -2.2110 -0.7162 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0674 3.0641 -0.7999 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4713 -3.0269 2.3325 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4565 -3.9215 1.1661 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0426 -2.0953 -1.4831 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 20 1 0 0 0 0 2 7 1 0 0 0 0 2 45 1 0 0 0 0 3 19 2 0 0 0 0 4 24 1 0 0 0 0 4 48 1 0 0 0 0 5 8 1 0 0 0 0 5 13 1 0 0 0 0 5 16 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 8 14 1 0 0 0 0 8 26 1 0 0 0 0 9 19 1 0 0 0 0 9 27 1 0 0 0 0 10 13 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 15 2 0 0 0 0 11 20 1 0 0 0 0 12 17 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 15 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 23 1 0 0 0 0 16 18 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 19 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 21 1 0 0 0 0 18 22 1 0 0 0 0 18 40 1 0 0 0 0 20 24 2 0 0 0 0 21 22 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 23 25 2 0 0 0 0 23 46 1 0 0 0 0 24 25 1 0 0 0 0 25 47 1 0 0 0 0 M END > DB00704 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/DQCKKXVULJGBQN-XFWGSAIBSA-N/SDF?record_type=3d > [H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(CC3CC3)[C@]([H])(C4)[C@]1(O)CCC2=O > InChI=1S/C20H23NO4/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11/h3-4,11,15,18,22,24H,1-2,5-10H2/t15-,18+,19+,20-/m1/s1 > DQCKKXVULJGBQN-XFWGSAIBSA-N > C20H23NO4 > 341.4009 > 341.162708229 > 5 > 48 > 0.9946473340432758 > 36.02714488741152 > 1 > 2 > 0 > 1 > (1S,5R,13R,17S)-4-(cyclopropylmethyl)-10,17-dihydroxy-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7(18),8,10-trien-14-one > 2.07 > 1.2708075819906524 > -2.05 > 0 > 1 > 6 > 1 > 13.586902783304307 > 10.20287200555293 > 9.346036841421869 > 70.0 > 91.50150000000001 > 2 > 1 > 3.07e+00 g/l > tetrahydrofolic acid > 0 $$$$