11534420 -OEChem-10061700033D 87 88 0 1 0 0 0 0 0999 V2000 1.0000 1.8217 -2.5575 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2007 3.7095 0.4814 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3673 -1.8332 -1.8601 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4731 1.7670 2.4988 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9595 -0.4090 -1.5147 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5087 -3.2131 0.4570 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7174 -2.1492 2.6137 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2099 -1.2667 -2.4293 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3431 -1.1791 0.0669 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6009 -0.0983 2.5267 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1053 -3.3072 -2.9963 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1331 2.1657 -1.1713 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5389 2.7826 -1.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1465 2.8555 0.4215 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0510 3.0835 -0.7732 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4259 2.3510 -0.6886 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7592 1.5211 0.9224 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2599 3.9174 0.4233 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8034 0.3814 1.1707 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8549 1.7696 -2.0124 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5230 3.3142 -0.2076 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3254 0.5329 -2.2753 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1111 -0.9025 0.7075 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5347 -0.5598 -1.2298 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6007 0.5735 1.8647 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9904 0.8844 -2.9666 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9167 -0.4759 -0.5359 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6589 -0.4583 1.9903 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6803 0.1899 -3.7053 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2111 -1.9515 0.8877 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9817 -1.7299 1.5120 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2422 -1.6489 0.3556 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8751 -2.4987 -0.0449 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3815 -1.6663 1.6895 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6965 -0.9259 2.7093 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1459 -2.0591 -2.4255 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9446 -0.1666 3.0715 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2258 -0.2220 -0.9040 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3442 -2.4066 -0.3052 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1388 -0.5735 2.6006 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8351 0.9859 4.0275 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9427 -2.9054 -1.3928 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0491 1.2401 -0.6030 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4790 3.8002 -1.4151 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3011 2.2989 -1.6174 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4045 3.2395 1.1175 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1235 3.8824 -1.5242 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3416 1.5684 0.0726 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5585 1.2686 0.2238 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2673 1.7050 1.8798 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8652 4.8971 0.1331 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0627 3.6553 -0.2744 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6976 4.0226 1.4220 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7733 2.4644 -2.8490 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5095 2.8380 -0.2330 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5696 4.2123 -0.8339 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3492 3.6282 0.8270 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3319 4.5215 0.5226 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7671 -0.4953 -0.4486 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8636 1.3982 -3.3781 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5657 0.3017 -3.7899 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2732 0.1851 -2.1739 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9399 0.4601 0.0359 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8623 -0.3210 -4.2193 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5755 -0.4375 -3.7554 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9075 1.0919 -4.2860 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8102 -0.4327 -0.4296 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2918 -2.5615 1.5928 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4394 -2.5876 -0.1627 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7317 0.8936 2.6973 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3966 -3.0485 -0.8634 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7835 -3.0605 0.8929 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8145 1.6865 3.2075 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7689 -3.8075 0.6690 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7031 -2.5911 2.1632 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2051 0.5805 -0.1591 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6069 -1.1495 -0.4665 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9298 0.0726 -1.6885 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9595 -1.9164 0.4456 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0415 -0.0633 2.9304 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1497 0.7453 4.8470 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4716 1.8821 3.5148 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8024 1.2325 4.4788 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2721 -3.6470 -3.4647 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9074 -3.9275 -2.9674 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0158 -2.8124 -1.5198 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3805 -3.4104 -2.1704 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 26 1 0 0 0 0 2 15 1 0 0 0 0 2 58 1 0 0 0 0 3 24 1 0 0 0 0 3 36 1 0 0 0 0 4 25 1 0 0 0 0 4 73 1 0 0 0 0 5 27 1 0 0 0 0 5 38 1 0 0 0 0 6 30 1 0 0 0 0 6 74 1 0 0 0 0 7 35 2 0 0 0 0 8 36 2 0 0 0 0 9 23 1 0 0 0 0 9 33 1 0 0 0 0 9 67 1 0 0 0 0 10 28 1 0 0 0 0 10 35 1 0 0 0 0 10 70 1 0 0 0 0 11 36 1 0 0 0 0 11 84 1 0 0 0 0 11 85 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 12 43 1 0 0 0 0 13 14 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 14 46 1 0 0 0 0 15 16 1 0 0 0 0 15 47 1 0 0 0 0 16 20 1 0 0 0 0 16 21 1 0 0 0 0 16 48 1 0 0 0 0 17 19 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 19 23 1 0 0 0 0 19 25 2 0 0 0 0 20 22 2 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 21 57 1 0 0 0 0 22 24 1 0 0 0 0 22 29 1 0 0 0 0 23 30 2 0 0 0 0 24 27 1 0 0 0 0 24 59 1 0 0 0 0 25 28 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 27 32 1 0 0 0 0 27 63 1 0 0 0 0 28 31 2 0 0 0 0 29 64 1 0 0 0 0 29 65 1 0 0 0 0 29 66 1 0 0 0 0 30 31 1 0 0 0 0 31 68 1 0 0 0 0 32 34 2 0 0 0 0 32 69 1 0 0 0 0 33 39 1 0 0 0 0 33 71 1 0 0 0 0 33 72 1 0 0 0 0 34 40 1 0 0 0 0 34 75 1 0 0 0 0 35 37 1 0 0 0 0 37 40 2 0 0 0 0 37 41 1 0 0 0 0 38 76 1 0 0 0 0 38 77 1 0 0 0 0 38 78 1 0 0 0 0 39 42 2 0 0 0 0 39 79 1 0 0 0 0 40 80 1 0 0 0 0 41 81 1 0 0 0 0 41 82 1 0 0 0 0 41 83 1 0 0 0 0 42 86 1 0 0 0 0 42 87 1 0 0 0 0 M END > DB05626 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/OAKGNIRUXAZDQF-TXHRRWQRSA-N/SDF?record_type=3d > CO[C@H]1C[C@H](C)CC2=C(NCC=C)C(O)=CC(NC(=O)\C(C)=C\C=C/[C@H](OC)[C@@H](OC(N)=O)\C(C)=C\[C@H](C)[C@H]1O)=C2O > InChI=1S/C31H45N3O8/c1-8-12-33-26-21-13-17(2)14-25(41-7)27(36)19(4)15-20(5)29(42-31(32)39)24(40-6)11-9-10-18(3)30(38)34-22(28(21)37)16-23(26)35/h8-11,15-17,19,24-25,27,29,33,35-37H,1,12-14H2,2-7H3,(H2,32,39)(H,34,38)/b11-9-,18-10+,20-15+/t17-,19+,24+,25+,27-,29+/m1/s1 > OAKGNIRUXAZDQF-TXHRRWQRSA-N > C31H45N3O8 > 587.714 > 587.320665421 > 8 > 87 > 63.39515684105419 > 0 > 6 > 0 > 0 > (4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-19-[(prop-2-en-1-yl)amino]-2-azabicyclo[16.3.1]docosa-1(22),4,6,10,18,20-hexaen-9-yl carbamate > 3.96 > 3.795627535333334 > -4.53 > 0 > 2 > 0 > 11.74961713482313 > 9.62429487108127 > 4.553787077001077 > 172.6 > 166.78660000000002 > 7 > 0 > 1.74e-02 g/l > (4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-19-(prop-2-en-1-ylamino)-2-azabicyclo[16.3.1]docosa-1(22),4,6,10,18,20-hexaen-9-yl carbamate > 0 $$$$