11977989 -OEChem-06121800353D 83 87 0 1 0 0 0 0 0999 V2000 3.3382 -1.2214 1.5180 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2950 1.5172 0.0405 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4422 -0.5565 -2.2094 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8500 -0.5924 2.1901 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7220 -3.3486 0.8455 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9632 3.5924 -0.4213 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9627 3.8328 1.8304 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3980 4.7882 0.0004 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4151 4.9750 1.3274 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7940 2.7136 -1.9043 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9748 -2.5674 -1.1127 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2123 -2.4469 -2.1158 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1506 1.5837 0.9029 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9831 1.0620 2.3593 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3089 1.6768 0.3728 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2820 0.7614 0.2203 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5837 -0.4108 2.4176 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9446 0.6915 -0.4050 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1919 0.0408 -0.9875 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2333 -0.5313 -0.9025 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9288 -0.1203 -1.7850 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7019 3.0287 0.7608 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1320 2.7521 0.8150 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5605 0.7658 0.8529 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9412 -0.9847 3.7879 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3070 0.8272 -0.7586 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3409 -0.5918 -1.5230 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1999 -2.0039 2.2141 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9873 -3.6890 0.1933 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7831 -4.4675 0.7986 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9093 -5.2060 0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4151 -5.4645 -0.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0638 1.9152 -0.3409 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5704 -0.5558 -0.8760 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4752 2.8795 0.4551 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6794 0.1217 0.3221 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5211 -2.1435 1.5008 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4626 2.0284 -0.7207 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7258 -1.2245 -1.4516 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1132 -2.9946 -1.0978 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7771 3.3019 -2.7734 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1723 2.8824 -2.3424 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1199 -3.2994 -1.6356 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1011 -3.3176 -0.2132 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9156 1.2090 2.9189 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2598 1.6705 2.9223 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1663 -0.9887 1.6947 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9246 -1.1131 -1.5274 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0726 -1.2200 -0.1193 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0665 -0.9138 -2.5315 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7327 0.8000 -2.3498 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7325 3.5181 1.4771 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7134 1.3139 1.7810 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3932 -0.0854 2.8880 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9931 -0.7863 4.0251 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8228 -2.0722 3.8354 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3368 -0.5371 4.5854 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7814 0.0654 -1.3745 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2643 -1.1337 -2.4653 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3390 -2.3726 3.2362 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4245 -2.5957 1.7272 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8211 -3.4071 0.8457 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -4.8773 1.8099 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8012 -4.1488 0.4398 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5014 -5.5871 -0.8259 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2534 -5.7050 0.9268 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1136 -5.2418 -1.1916 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1325 -6.4973 0.0609 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0465 3.7302 0.8167 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6264 0.1715 0.8524 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6972 5.5096 -0.6470 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9619 4.3785 -2.8394 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7542 3.1476 -2.4310 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8775 2.8597 -3.7695 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2913 2.4158 -3.3244 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8675 2.4175 -1.6389 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3935 3.9512 -2.4114 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7393 -3.6328 -0.7982 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7203 -2.6691 -2.2964 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7596 -4.1660 -2.1972 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6945 -3.6518 0.6434 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2491 -2.7494 0.1589 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7238 -4.1931 -0.7506 H 0 0 0 0 0 0 0 0 0 0 0 0 1 37 2 0 0 0 0 2 38 2 0 0 0 0 3 39 2 0 0 0 0 4 17 1 0 0 0 0 4 28 1 0 0 0 0 4 54 1 0 0 0 0 5 29 1 0 0 0 0 5 30 1 0 0 0 0 5 37 1 0 0 0 0 6 8 1 0 0 0 0 6 22 2 0 0 0 0 7 9 2 0 0 0 0 7 22 1 0 0 0 0 8 9 1 0 0 0 0 8 71 1 0 0 0 0 10 38 1 0 0 0 0 10 41 1 0 0 0 0 10 42 1 0 0 0 0 11 39 1 0 0 0 0 11 43 1 0 0 0 0 11 44 1 0 0 0 0 12 40 3 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 22 1 0 0 0 0 14 17 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 18 2 0 0 0 0 15 23 1 0 0 0 0 16 19 2 0 0 0 0 16 24 1 0 0 0 0 17 25 1 0 0 0 0 17 47 1 0 0 0 0 18 20 1 0 0 0 0 18 26 1 0 0 0 0 19 21 1 0 0 0 0 19 27 1 0 0 0 0 20 21 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 23 35 2 0 0 0 0 23 52 1 0 0 0 0 24 36 2 0 0 0 0 24 53 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 26 33 2 0 0 0 0 26 58 1 0 0 0 0 27 34 2 0 0 0 0 27 59 1 0 0 0 0 28 37 1 0 0 0 0 28 60 1 0 0 0 0 28 61 1 0 0 0 0 29 31 1 0 0 0 0 29 40 1 0 0 0 0 29 62 1 0 0 0 0 30 32 1 0 0 0 0 30 63 1 0 0 0 0 30 64 1 0 0 0 0 31 32 1 0 0 0 0 31 65 1 0 0 0 0 31 66 1 0 0 0 0 32 67 1 0 0 0 0 32 68 1 0 0 0 0 33 35 1 0 0 0 0 33 38 1 0 0 0 0 34 36 1 0 0 0 0 34 39 1 0 0 0 0 35 69 1 0 0 0 0 36 70 1 0 0 0 0 41 72 1 0 0 0 0 41 73 1 0 0 0 0 41 74 1 0 0 0 0 42 75 1 0 0 0 0 42 76 1 0 0 0 0 42 77 1 0 0 0 0 43 78 1 0 0 0 0 43 79 1 0 0 0 0 43 80 1 0 0 0 0 44 81 1 0 0 0 0 44 82 1 0 0 0 0 44 83 1 0 0 0 0 M END > DB06011 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/NVSWJKWHLUTHLP-CPJSRVTESA-N/SDF?record_type=3d > [H][C@](C)(CC1(C2=NNN=N2)C2=CC=C(C=C2CCC2=CC(=CC=C12)C(=O)N(C)C)C(=O)N(C)C)NCC(=O)N1CCC[C@@]1([H])C#N > InChI=1S/C32H39N9O3/c1-20(34-19-28(42)41-14-6-7-25(41)18-33)17-32(31-35-37-38-36-31)26-12-10-23(29(43)39(2)3)15-21(26)8-9-22-16-24(11-13-27(22)32)30(44)40(4)5/h10-13,15-16,20,25,34H,6-9,14,17,19H2,1-5H3,(H,35,36,37,38)/t20-,25-/m0/s1 > NVSWJKWHLUTHLP-CPJSRVTESA-N > C32H39N9O3 > 597.724 > 597.317586152 > 8 > 83 > 64.5316004533629 > 1 > 2 > 0 > 0 > 2-[(2S)-2-({2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl}amino)propyl]-N6,N6,N13,N13-tetramethyl-2-(2H-1,2,3,4-tetrazol-5-yl)tricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaene-6,13-dicarboxamide > 2.31 > 0.5579682514028967 > -4.25 > 1 > 5 > 0 > 6.435420362495053 > 7.773846430522277 > 151.20999999999998 > 170.85879999999997 > 8 > 0 > 3.36e-02 g/l > 2-[(2S)-2-({2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl}amino)propyl]-N6,N6,N13,N13-tetramethyl-2-(2H-1,2,3,4-tetrazol-5-yl)tricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaene-6,13-dicarboxamide > 0 $$$$