135565884 -OEChem-11191912283D 64 68 0 1 0 0 0 0 0999 V2000 7.5334 2.6626 0.1871 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8290 -4.1202 -1.9082 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2792 1.2578 1.5254 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6351 -1.6988 0.5107 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2945 2.0432 0.3158 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9264 -3.5883 -0.8820 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6996 -0.8767 1.0218 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5119 -2.7479 -1.1714 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5184 -0.1488 1.0274 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0413 -1.5923 0.8868 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9758 -0.0990 1.5054 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3771 0.6059 -0.3013 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9054 -2.3398 -0.1465 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4745 1.3405 1.5887 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9177 2.0328 -0.2006 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3119 -3.7149 -0.4594 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1246 -2.6576 -0.3245 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2228 -2.4063 -0.4106 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4271 -1.3025 0.4423 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3897 2.6724 -0.2715 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6771 -0.6422 0.7230 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1662 -3.1383 -1.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1663 3.4094 -1.5315 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4711 -1.0733 1.7858 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0937 0.4271 -0.0698 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1647 3.4962 -2.4128 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6818 -0.4352 2.0556 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3044 1.0652 0.1998 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0983 0.6341 1.2625 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1112 1.5391 0.4546 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3424 0.5706 -0.5222 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7177 2.7910 0.3528 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1801 0.8540 -1.6009 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5555 3.0744 -0.7258 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7866 2.1058 -1.7027 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9040 0.3647 1.7799 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1136 -2.1033 1.8563 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0701 -0.5787 2.4864 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3321 0.6528 -0.6253 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9422 0.1297 -1.1067 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6419 -0.6283 0.8162 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9233 -2.4954 0.2242 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9791 -1.8161 -1.1025 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8417 2.5023 -1.1820 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3082 2.6233 0.4936 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9121 1.8963 2.3486 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5255 1.3480 1.8949 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8909 -4.2018 -1.2515 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3623 -4.3590 0.4264 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5607 -4.3042 -1.5031 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2285 3.9141 -1.7205 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1611 -1.9060 2.4127 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4840 0.7779 -0.8992 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9032 -1.9837 -0.6439 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1871 -3.2657 -1.7255 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0269 4.0549 -3.3329 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1275 3.0205 -2.2610 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2965 -0.7757 2.8843 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5924 1.9100 -0.4202 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9002 -0.4200 -0.4563 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5407 3.5492 1.1106 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3641 0.0983 -2.3591 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0279 4.0491 -0.8050 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4398 2.3262 -2.5419 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 2 0 0 0 0 2 22 2 0 0 0 0 3 29 1 0 0 0 0 3 30 1 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 4 17 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 5 20 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 6 50 1 0 0 0 0 7 19 2 0 0 0 0 8 22 1 0 0 0 0 8 54 1 0 0 0 0 8 55 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 36 1 0 0 0 0 10 13 1 0 0 0 0 10 37 1 0 0 0 0 11 14 1 0 0 0 0 11 38 1 0 0 0 0 11 41 1 0 0 0 0 12 15 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 16 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 22 1 0 0 0 0 19 21 1 0 0 0 0 20 23 1 0 0 0 0 21 24 2 0 0 0 0 21 25 1 0 0 0 0 23 26 2 0 0 0 0 23 51 1 0 0 0 0 24 27 1 0 0 0 0 24 52 1 0 0 0 0 25 28 2 0 0 0 0 25 53 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 27 29 2 0 0 0 0 27 58 1 0 0 0 0 28 29 1 0 0 0 0 28 59 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 31 33 1 0 0 0 0 31 60 1 0 0 0 0 32 34 2 0 0 0 0 32 61 1 0 0 0 0 33 35 2 0 0 0 0 33 62 1 0 0 0 0 34 35 1 0 0 0 0 34 63 1 0 0 0 0 35 64 1 0 0 0 0 M END > DB15035 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/RNOAOAWBMHREKO-QFIPXVFZSA-N/SDF?record_type=3d > NC(=O)C1=C2NCC[C@@H](C3CCN(CC3)C(=O)C=C)N2N=C1C1=CC=C(OC2=CC=CC=C2)C=C1 > InChI=1S/C27H29N5O3/c1-2-23(33)31-16-13-18(14-17-31)22-12-15-29-27-24(26(28)34)25(30-32(22)27)19-8-10-21(11-9-19)35-20-6-4-3-5-7-20/h2-11,18,22,29H,1,12-17H2,(H2,28,34)/t22-/m0/s1 > RNOAOAWBMHREKO-QFIPXVFZSA-N > C27H29N5O3 > 471.561 > 471.227039814 > 4 > 64 > 51.747301377624446 > 1 > 2 > 0 > 0 > (7S)-2-(4-phenoxyphenyl)-7-[1-(prop-2-enoyl)piperidin-4-yl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidine-3-carboxamide > 3.27 > 3.415974260666667 > -4.66 > 1 > 5 > 0 > 13.807400111926212 > 2.68396683103639 > 102.47999999999999 > 146.24650000000003 > 6 > 1 > 1.03e-02 g/l > (7S)-2-(4-phenoxyphenyl)-7-[1-(prop-2-enoyl)piperidin-4-yl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidine-3-carboxamide > 0 $$$$