53340771 -OEChem-10051722433D 79 83 0 1 0 0 0 0 0999 V2000 5.4356 -2.1893 0.1604 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1891 2.0056 0.8370 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7619 -3.4546 0.7902 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2866 -1.6540 -0.8851 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7215 -0.0527 1.6270 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0116 -2.6381 -2.1097 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0006 1.7514 -0.4888 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2967 0.0320 0.5831 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6253 -1.1661 2.1208 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9003 2.9943 -1.1124 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1757 1.0208 1.7367 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0047 2.6281 0.0034 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2235 -1.0010 1.3541 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8167 1.2499 -0.9301 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7677 0.1368 -1.0706 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3339 2.2834 0.0989 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9627 2.8424 -0.2800 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3962 0.7052 -1.4381 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1888 0.7011 -0.5872 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3569 2.0485 -0.3183 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2371 0.9020 -1.4635 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6317 -0.2993 0.0954 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5096 -0.4762 0.9201 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0632 1.3587 0.6459 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9724 -0.8749 0.4710 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4765 0.3878 -1.1124 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0591 -1.1463 1.9723 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8265 -1.9109 2.4389 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3968 1.6935 0.7632 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4257 0.3211 1.5046 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2092 3.2305 -0.9010 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5619 1.2932 1.9372 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4146 0.4300 1.0136 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8445 4.2717 -1.7586 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8841 0.7315 1.2003 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8079 -2.3211 -0.5162 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9000 -3.2318 0.0246 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4322 -1.5171 -1.5923 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6166 -3.3383 -0.5109 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1487 -1.6237 -2.1278 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2408 -2.5342 -1.5870 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8889 -3.5897 -1.5086 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8836 1.7611 -1.9012 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6823 -0.4221 -0.1291 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0785 -0.5852 -1.8357 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2708 1.8232 1.0940 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0542 3.1068 0.1781 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6658 -0.1094 -1.4322 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4156 1.1202 -2.4531 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0380 3.4465 -1.1925 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6227 3.5041 0.5265 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1147 1.4398 -2.3971 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1180 -1.8092 -0.0847 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7750 -0.1847 0.1862 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3226 0.5257 -1.7802 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1263 -0.1939 2.5145 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9685 -1.7136 2.1987 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8748 -2.0758 3.5203 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7847 -2.8957 1.9588 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7930 -1.2878 2.6844 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6675 0.3613 1.4972 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7113 0.4515 2.5544 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7254 -0.6785 1.1748 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8470 0.1070 2.0300 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7860 2.3600 1.8156 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8088 1.0641 2.9821 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1516 0.6010 -0.0356 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4557 4.2176 -2.7802 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9298 4.1367 -1.8009 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6315 5.2650 -1.3529 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3332 -1.2575 2.3431 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1716 -3.8619 0.8669 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1198 -0.7962 -2.0252 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1423 2.2021 0.9599 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9612 -4.0640 -0.0417 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8602 -0.9922 -2.9637 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5120 -4.6120 -1.6203 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1012 -3.3361 -0.4644 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8399 -3.5381 -2.0489 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 13 1 0 0 0 0 1 36 1 0 0 0 0 2 35 1 0 0 0 0 2 74 1 0 0 0 0 5 35 2 0 0 0 0 6 41 1 0 0 0 0 6 42 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 7 20 1 0 0 0 0 8 19 2 0 0 0 0 8 23 1 0 0 0 0 9 23 1 0 0 0 0 9 28 1 0 0 0 0 9 60 1 0 0 0 0 10 20 2 0 0 0 0 10 31 1 0 0 0 0 11 29 1 0 0 0 0 11 32 1 0 0 0 0 11 64 1 0 0 0 0 12 29 1 0 0 0 0 12 31 2 0 0 0 0 13 33 1 0 0 0 0 13 71 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 19 1 0 0 0 0 14 43 1 0 0 0 0 15 18 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 17 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 21 1 0 0 0 0 20 24 1 0 0 0 0 21 26 2 0 0 0 0 21 52 1 0 0 0 0 22 23 2 0 0 0 0 22 25 1 0 0 0 0 22 26 1 0 0 0 0 24 29 2 0 0 0 0 24 30 1 0 0 0 0 25 27 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 26 55 1 0 0 0 0 27 28 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 30 61 1 0 0 0 0 30 62 1 0 0 0 0 30 63 1 0 0 0 0 31 34 1 0 0 0 0 32 33 1 0 0 0 0 32 65 1 0 0 0 0 32 66 1 0 0 0 0 33 35 1 0 0 0 0 33 67 1 0 0 0 0 34 68 1 0 0 0 0 34 69 1 0 0 0 0 34 70 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 37 39 1 0 0 0 0 37 72 1 0 0 0 0 38 40 2 0 0 0 0 38 73 1 0 0 0 0 39 41 2 0 0 0 0 39 75 1 0 0 0 0 40 41 1 0 0 0 0 40 76 1 0 0 0 0 42 77 1 0 0 0 0 42 78 1 0 0 0 0 42 79 1 0 0 0 0 M END > DB12297 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/CXHCNOMGODVIKB-VWLOTQADSA-N/SDF?record_type=3d > COC1=CC=C(C=C1)S(=O)(=O)N[C@@H](CNC1=C(C)C(=NC(C)=N1)N1CCC(CC1)C1=CC=C2CCCNC2=N1)C(O)=O > InChI=1S/C29H37N7O5S/c1-18-26(31-17-25(29(37)38)35-42(39,40)23-9-7-22(41-3)8-10-23)32-19(2)33-28(18)36-15-12-20(13-16-36)24-11-6-21-5-4-14-30-27(21)34-24/h6-11,20,25,35H,4-5,12-17H2,1-3H3,(H,30,34)(H,37,38)(H,31,32,33)/t25-/m0/s1 > CXHCNOMGODVIKB-VWLOTQADSA-N > C29H37N7O5S > 595.72 > 595.257688493 > 11 > 79 > 63.811957972998144 > 0 > 4 > 0 > 0 > (2S)-3-({2,5-dimethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl}amino)-2-(4-methoxybenzenesulfonamido)propanoic acid > 3.07 > 1.018026378759823 > -4.56 > 1 > 5 > 1 > 10.443961140567373 > 1.651221119422865 > 8.007596446079681 > 158.67 > 163.72269999999995 > 9 > 0 > 1.65e-02 g/l > (2S)-3-({2,5-dimethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl}amino)-2-(4-methoxybenzenesulfonamido)propanoic acid > 0 $$$$