447446 -OEChem-10051721253D 45 52 0 1 0 0 0 0 0999 V2000 0.0030 3.1151 -1.0979 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2505 -3.8561 0.1037 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3527 -3.8053 0.0901 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4896 1.5776 -0.1830 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4655 1.6091 -0.1418 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0551 -4.2121 0.1138 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1752 2.9828 -0.3135 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0848 3.0003 -0.1797 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7100 0.4553 -0.1152 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7139 0.4686 -0.1061 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8860 3.6599 1.0124 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6118 3.5166 1.1728 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3188 -0.8580 -0.0413 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3530 -0.8291 -0.0431 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7739 1.0380 -0.1097 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7620 1.1040 -0.0906 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7103 -0.3882 -0.0393 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7334 -0.3253 -0.0439 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6595 -2.0817 0.0109 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7222 -2.0671 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0131 1.7107 -0.0993 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9844 1.8059 -0.0756 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1003 -3.4667 0.0805 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1939 -3.4418 0.0732 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9412 -1.0892 0.0277 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9810 -0.9976 0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1953 0.9744 -0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1844 1.0966 -0.0266 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1621 -0.4087 0.0303 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1849 -0.2878 0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9952 3.4692 -0.8493 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9222 3.5854 -0.5685 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4478 3.2465 1.8558 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1329 4.7261 0.9404 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0593 4.4927 1.3919 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8765 2.8511 2.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0629 2.7949 -0.1424 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0093 2.8913 -0.1009 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9615 -2.1721 0.0826 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0273 -2.0805 0.0401 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0662 -5.2248 0.1643 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1503 1.4928 -0.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1268 1.6375 -0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0903 -0.9711 0.0839 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1267 -0.8282 0.0489 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 2 23 2 0 0 0 0 3 24 2 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 4 15 1 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 16 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 6 41 1 0 0 0 0 7 11 1 0 0 0 0 7 31 1 0 0 0 0 8 12 1 0 0 0 0 8 32 1 0 0 0 0 9 10 2 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 11 12 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 17 1 0 0 0 0 13 19 2 0 0 0 0 14 18 1 0 0 0 0 14 20 2 0 0 0 0 15 17 1 0 0 0 0 15 21 2 0 0 0 0 16 18 1 0 0 0 0 16 22 2 0 0 0 0 17 25 2 0 0 0 0 18 26 2 0 0 0 0 19 20 1 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 21 27 1 0 0 0 0 21 37 1 0 0 0 0 22 28 1 0 0 0 0 22 38 1 0 0 0 0 25 29 1 0 0 0 0 25 39 1 0 0 0 0 26 30 1 0 0 0 0 26 40 1 0 0 0 0 27 29 2 0 0 0 0 27 42 1 0 0 0 0 28 30 2 0 0 0 0 28 43 1 0 0 0 0 29 44 1 0 0 0 0 30 45 1 0 0 0 0 M END > DB08683 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/OTPNDVKVEAIXTI-IYBDPMFKSA-N/SDF?record_type=3d > [H][C@]12CC[C@]([H])(O1)N1C3=C(C=CC=C3)C3=C4C(=O)NC(=O)C4=C4C5=C(C=CC=C5)N2C4=C13 > InChI=1S/C24H15N3O3/c28-23-19-17-11-5-1-3-7-13(11)26-15-9-10-16(30-15)27-14-8-4-2-6-12(14)18(22(27)21(17)26)20(19)24(29)25-23/h1-8,15-16H,9-10H2,(H,25,28,29)/t15-,16+ > OTPNDVKVEAIXTI-IYBDPMFKSA-N > C24H15N3O3 > 393.3942 > 393.111341361 > 3 > 45 > -0.0850727130374231 > 41.45614567293239 > 1 > 1 > 0 > 1 > (15R,18S)-28-oxa-4,14,19-triazaoctacyclo[12.11.2.1^{15,18}.0^{2,6}.0^{7,27}.0^{8,13}.0^{19,26}.0^{20,25}]octacosa-1,6,8(13),9,11,20(25),21,23,26-nonaene-3,5-dione > 3.20 > 3.757705139999999 > -3.80 > 0 > 0 > 8 > 0 > 8.03164782290816 > -4.413496896800181 > 65.26 > 110.24809999999997 > 0 > 1 > 6.22e-02 g/l > biotin > 0 $$$$