131634760 -OEChem-05201910273D 80 86 0 0 0 0 0 0 0999 V2000 -2.6557 -2.5436 2.0575 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.9093 -2.8106 -2.5501 S 0 0 0 0 0 0 0 0 0 0 0 0 3.6411 -2.6038 2.2647 S 0 0 0 0 0 0 0 0 0 0 0 0 3.3132 2.3807 0.7258 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0825 5.4778 -0.3595 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3263 4.3532 -2.1844 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5235 2.0895 -0.3572 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7458 -1.2512 -1.0739 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8354 -1.4021 -2.0485 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3019 -4.1222 0.2876 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8193 -4.2017 -0.9605 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3743 1.1682 0.6564 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0317 2.9786 1.0397 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4556 1.7104 1.5608 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9685 -0.0905 0.8554 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7225 3.1746 -0.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0245 3.9135 1.6324 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8868 -0.6114 -0.1256 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3701 3.7668 1.0167 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1243 0.9627 2.7122 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6271 -0.8090 2.0072 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2332 -0.7830 0.0984 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6837 -1.0320 -1.4693 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5963 2.1743 -1.3301 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7162 -0.2880 2.9220 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0183 2.4198 1.3325 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6811 4.3301 -0.9888 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4066 -1.0856 -2.2332 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1222 -0.4197 1.2240 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1303 -1.5489 -1.3594 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8683 1.1263 0.5956 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0987 -2.6113 -2.5792 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8382 0.9587 -0.4209 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4912 -2.9365 -1.2549 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5258 0.0525 1.4293 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4276 -0.3174 -0.5977 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3173 -2.8558 0.8027 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0876 -1.2105 1.2350 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7861 -2.0561 -0.1853 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8153 -2.5553 2.1688 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0433 -1.3849 0.2302 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2447 2.0050 -1.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3895 -0.5070 -1.6040 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2019 1.7989 -2.2725 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6879 -5.3474 0.9521 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7741 0.5437 -2.4349 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0362 3.7535 2.7160 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3593 4.9495 1.5073 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3316 3.9066 -0.0711 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0179 4.5673 1.3955 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3966 1.3388 3.4260 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8005 3.2142 -1.5977 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2949 1.6315 -2.2265 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5198 1.7876 -0.8996 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3800 -0.8715 3.7775 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3952 1.6132 0.9301 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1205 2.3120 2.4186 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5189 -0.5760 -3.1959 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6142 -0.5742 -1.6797 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9137 0.2630 0.8976 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5874 -1.3139 1.6514 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5737 0.0821 2.0269 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6729 -0.6044 -1.4462 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1966 -2.1057 -2.2981 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5361 -2.1578 -0.5479 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1710 -1.5988 -2.8972 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2966 -3.2946 -3.3393 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0446 6.2525 -0.9602 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8220 0.1950 2.2439 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6310 -0.9875 -0.1393 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4487 -1.5803 2.5045 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4239 -3.2811 2.8892 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4961 -2.3651 0.0831 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8175 3.0011 -1.1808 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8502 -1.4821 -1.7511 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4982 2.6199 -2.9187 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2493 -5.3679 1.9519 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7783 -5.3850 0.9990 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3145 -6.2023 0.3810 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5189 0.3804 -3.2081 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 28 1 0 0 0 0 2 32 1 0 0 0 0 3 38 1 0 0 0 0 3 40 1 0 0 0 0 4 26 1 0 0 0 0 4 31 1 0 0 0 0 5 27 1 0 0 0 0 5 68 1 0 0 0 0 6 27 2 0 0 0 0 7 12 1 0 0 0 0 7 16 1 0 0 0 0 7 24 1 0 0 0 0 8 9 1 0 0 0 0 8 22 1 0 0 0 0 8 30 1 0 0 0 0 9 23 2 0 0 0 0 10 11 1 0 0 0 0 10 37 1 0 0 0 0 10 45 1 0 0 0 0 11 34 2 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 20 1 0 0 0 0 15 18 1 0 0 0 0 15 21 2 0 0 0 0 16 27 1 0 0 0 0 17 19 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 22 2 0 0 0 0 18 23 1 0 0 0 0 19 26 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 25 2 0 0 0 0 20 51 1 0 0 0 0 21 25 1 0 0 0 0 22 29 1 0 0 0 0 23 28 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 25 55 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 29 60 1 0 0 0 0 29 61 1 0 0 0 0 29 62 1 0 0 0 0 30 63 1 0 0 0 0 30 64 1 0 0 0 0 30 65 1 0 0 0 0 31 33 1 0 0 0 0 31 35 2 0 0 0 0 32 34 1 0 0 0 0 32 66 1 0 0 0 0 32 67 1 0 0 0 0 33 36 1 0 0 0 0 33 42 2 0 0 0 0 34 39 1 0 0 0 0 35 38 1 0 0 0 0 35 69 1 0 0 0 0 36 41 1 0 0 0 0 36 43 2 0 0 0 0 37 39 2 0 0 0 0 37 40 1 0 0 0 0 38 41 2 0 0 0 0 39 70 1 0 0 0 0 40 71 1 0 0 0 0 40 72 1 0 0 0 0 41 73 1 0 0 0 0 42 44 1 0 0 0 0 42 74 1 0 0 0 0 43 46 1 0 0 0 0 43 75 1 0 0 0 0 44 46 2 0 0 0 0 44 76 1 0 0 0 0 45 77 1 0 0 0 0 45 78 1 0 0 0 0 45 79 1 0 0 0 0 46 80 1 0 0 0 0 M END > DB14792 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/KBQCEQAXHPIRTF-UHFFFAOYSA-N/SDF?record_type=3d > CN1N=C2CSCC3=NN(C)C(CSC4=CC5=C(C=CC=C5)C(OCCCC5=C(N(C)C6=C5C=CC(Cl)=C6C2=C1C)C(O)=O)=C4)=C3 > InChI=1S/C35H34ClN5O3S2/c1-20-31-29(38-40(20)3)19-45-17-22-15-23(41(4)37-22)18-46-24-14-21-8-5-6-9-25(21)30(16-24)44-13-7-10-26-27-11-12-28(36)32(31)33(27)39(2)34(26)35(42)43/h5-6,8-9,11-12,14-16H,7,10,13,17-19H2,1-4H3,(H,42,43) > KBQCEQAXHPIRTF-UHFFFAOYSA-N > C35H34ClN5O3S2 > 672.26 > 671.17916 > 5 > 80 > 69.94179317101784 > 0 > 1 > 0 > 0 > 17-chloro-5,13,14,22-tetramethyl-28-oxa-2,9-dithia-5,6,12,13,22-pentaazaheptacyclo[27.7.1.1^{4,7}.0^{11,15}.0^{16,21}.0^{20,24}.0^{30,35}]octatriaconta-1(36),4(38),6,11,14,16,18,20,23,29(37),30(35),31,33-tridecaene-23-carboxylic acid > 6.11 > 6.496702562201227 > -4.82 > 0 > 7 > -1 > 3.2411616873556333 > 2.005450807968175 > 87.10000000000001 > 211.6582999999999 > 1 > 0 > 1.02e-02 g/l > (2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one > 0 $$$$