72271 -OEChem-11151918483D 62 69 0 1 0 0 0 0 0999 V2000 1.1226 -2.0947 1.6964 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8851 -1.5474 -0.7373 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9260 4.4029 -1.4210 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5431 2.2338 -0.1918 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6448 -0.0521 0.6365 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8435 -1.7351 0.5265 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2649 -1.6799 -1.9398 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8844 3.8808 -0.2673 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1687 -1.3519 1.0641 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8207 -2.2023 -0.0632 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1719 -2.7009 0.8514 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8247 -2.7345 -1.0969 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7304 -3.4793 -0.3433 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 0.4184 0.4523 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8245 -0.3775 0.4110 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1205 1.8295 0.2282 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0654 0.3477 0.1926 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3889 1.1306 0.4291 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1581 -1.2012 2.2450 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0810 2.5114 0.0433 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1991 -2.0271 0.3617 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5146 2.2448 0.2425 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2195 1.7220 0.0448 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9457 -0.8267 0.1772 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4415 3.9442 -0.1874 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7850 1.3498 0.3971 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3809 2.5870 -0.1518 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0840 3.5348 0.0753 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8367 -3.2860 0.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3470 -0.9577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3388 -2.2354 -2.9144 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5711 -2.4311 -1.6146 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3043 2.6349 0.2187 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 3.7204 0.0676 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2175 -3.3610 0.1906 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9659 -2.2109 0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2476 -3.0836 0.4412 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3252 -3.4344 1.4977 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3139 -3.4684 -1.7484 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0676 -3.8652 -0.9845 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2065 -4.3813 0.0705 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1539 -0.8726 1.9462 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7725 -0.5023 2.9975 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2911 -2.1615 2.7604 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0240 -1.2044 -2.4267 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1438 4.5977 0.6374 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4920 0.5353 0.4968 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4432 4.4025 -0.0576 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2679 -4.2014 0.5031 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4746 4.6951 -0.4042 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9734 -0.0863 -0.1518 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7534 -3.0992 -3.4446 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1260 -1.4691 -3.6680 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6284 -2.4956 -2.4764 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0553 -2.5173 -2.5749 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7395 -3.4159 -1.1670 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5509 -1.9897 -1.8220 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3814 2.7784 0.1998 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8763 4.7160 -0.0668 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7075 -4.3308 0.1941 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0413 -2.2801 -0.1288 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3916 5.2302 -1.6297 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 11 1 0 0 0 0 2 10 1 0 0 0 0 2 32 1 0 0 0 0 3 25 1 0 0 0 0 3 62 1 0 0 0 0 4 27 2 0 0 0 0 5 9 1 0 0 0 0 5 14 1 0 0 0 0 5 18 1 0 0 0 0 6 11 1 0 0 0 0 6 15 1 0 0 0 0 6 21 1 0 0 0 0 7 12 1 0 0 0 0 7 31 1 0 0 0 0 7 45 1 0 0 0 0 8 25 1 0 0 0 0 8 27 1 0 0 0 0 8 50 1 0 0 0 0 9 10 1 0 0 0 0 9 19 1 0 0 0 0 10 12 1 0 0 0 0 10 37 1 0 0 0 0 11 13 1 0 0 0 0 11 38 1 0 0 0 0 12 13 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 20 2 0 0 0 0 16 22 1 0 0 0 0 17 23 2 0 0 0 0 17 24 1 0 0 0 0 18 22 1 0 0 0 0 18 26 2 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 23 1 0 0 0 0 20 25 1 0 0 0 0 21 24 1 0 0 0 0 21 29 2 0 0 0 0 22 28 2 0 0 0 0 23 27 1 0 0 0 0 24 30 2 0 0 0 0 25 46 1 0 0 0 0 26 33 1 0 0 0 0 26 47 1 0 0 0 0 28 34 1 0 0 0 0 28 48 1 0 0 0 0 29 35 1 0 0 0 0 29 49 1 0 0 0 0 30 36 1 0 0 0 0 30 51 1 0 0 0 0 31 52 1 0 0 0 0 31 53 1 0 0 0 0 31 54 1 0 0 0 0 32 55 1 0 0 0 0 32 56 1 0 0 0 0 32 57 1 0 0 0 0 33 34 2 0 0 0 0 33 58 1 0 0 0 0 34 59 1 0 0 0 0 35 36 2 0 0 0 0 35 60 1 0 0 0 0 36 61 1 0 0 0 0 M END > DB01933 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/PBCZSGKMGDDXIJ-HQCWYSJUSA-N/SDF?record_type=3d > [H][C@]12C[C@@H](NC)[C@@H](OC)[C@](C)(O1)N1C3=C(C=CC=C3)C3=C4[C@@H](O)NC(=O)C4=C4C5=C(C=CC=C5)N2C4=C13 > InChI=1S/C28H26N4O4/c1-28-25(35-3)15(29-2)12-18(36-28)31-16-10-6-4-8-13(16)19-21-22(27(34)30-26(21)33)20-14-9-5-7-11-17(14)32(28)24(20)23(19)31/h4-11,15,18,25,27,29,34H,12H2,1-3H3,(H,30,33)/t15-,18-,25-,27-,28+/m1/s1 > PBCZSGKMGDDXIJ-HQCWYSJUSA-N > C28H26N4O4 > 482.5304 > 482.19540534 > 5 > 62 > 51.47297941935566 > 1 > 3 > 0 > 0 > (2S,3R,4R,6R,18R)-18-hydroxy-3-methoxy-2-methyl-4-(methylamino)-29-oxa-1,7,17-triazaoctacyclo[12.12.2.1^{2,6}.0^{7,28}.0^{8,13}.0^{15,19}.0^{20,27}.0^{21,26}]nonacosa-8(13),9,11,14,19,21(26),22,24,27-nonaen-16-one > 2.42 > 3.407771300236355 > -3.79 > 0 > 8 > 1 > 12.349914007411247 > 10.804270635960993 > 9.51656786769253 > 89.68 > 133.402 > 2 > 1 > 7.89e-02 g/l > [(2R)-2-(4-aminobutanamido)-3-{[(4-methoxyphenyl)methyl]sulfanyl}propanamido]acetic acid > 0 $$$$