44144380 -OEChem-10051720573D 55 57 0 1 0 0 0 0 0999 V2000 3.4254 3.2835 1.7527 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6586 -1.8891 0.4631 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0055 0.1028 0.3021 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0291 2.1685 -0.3084 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9618 -1.9528 0.9066 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0122 -1.1793 -0.0955 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5339 0.1803 0.0318 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9279 1.8950 -0.5315 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2965 2.3272 -1.2653 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3885 0.5841 -0.6541 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9229 -1.5074 -1.0999 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5625 -2.1622 0.7862 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2188 1.0875 0.8403 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6128 2.8021 0.2769 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7582 2.3984 0.9628 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1324 2.2376 -2.7947 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3839 -2.8181 -1.2225 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0236 -3.4729 0.6638 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4293 -0.4834 -2.0649 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5867 -1.8519 1.8762 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9343 -3.8009 -0.3408 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5030 1.5682 -0.8471 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4816 0.9473 -0.5307 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6454 0.2036 -0.1595 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5882 2.8040 2.4265 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5874 -1.1487 0.1098 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8931 0.7821 -0.0465 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2957 -1.8957 0.0234 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8189 -1.2097 0.5392 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4944 3.3840 -1.0378 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8561 -0.1279 -1.2816 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1041 0.7234 1.3527 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2629 3.8264 0.3798 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0082 1.2034 -3.1361 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0144 2.6443 -3.3029 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7420 2.8082 -3.1269 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0935 -3.0923 -1.9987 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6850 -4.2518 1.3420 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6061 -0.0553 -2.6461 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9628 0.3159 -1.5402 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1337 -0.9176 -2.7834 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0346 -1.1758 2.6118 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6765 -1.3998 1.4728 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2783 -2.7559 2.4132 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2934 -4.8215 -0.4361 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9914 3.6392 3.0084 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3680 2.5024 1.7189 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3419 2.0088 3.1384 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5771 -1.4996 0.7466 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4414 -2.9573 0.2511 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8739 -1.8306 -0.9848 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2520 2.7819 -0.0964 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9625 2.5527 -0.2222 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8722 -2.9418 1.0948 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8559 -1.4871 0.9772 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 25 1 0 0 0 0 2 26 1 0 0 0 0 2 29 2 0 0 0 0 3 27 2 0 0 0 0 3 29 1 0 0 0 0 4 27 1 0 0 0 0 4 52 1 0 0 0 0 4 53 1 0 0 0 0 5 29 1 0 0 0 0 5 54 1 0 0 0 0 5 55 1 0 0 0 0 6 7 1 0 0 0 0 6 11 2 0 0 0 0 6 12 1 0 0 0 0 7 10 2 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 14 2 0 0 0 0 9 16 1 0 0 0 0 9 22 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 11 17 1 0 0 0 0 11 19 1 0 0 0 0 12 18 2 0 0 0 0 12 20 1 0 0 0 0 13 15 2 0 0 0 0 13 32 1 0 0 0 0 14 15 1 0 0 0 0 14 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 21 2 0 0 0 0 17 37 1 0 0 0 0 18 21 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 22 23 3 0 0 0 0 23 24 1 0 0 0 0 24 26 2 0 0 0 0 24 27 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 26 28 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 M END > DB07144 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/XZXVRKHUCSXVBM-AWEZNQCLSA-N/SDF?record_type=3d > [H][C@](C)(C#CC1=C(N)N=C(N)N=C1C)C1=CC(OC)=CC(=C1)C1=C(C)C=CC=C1C > InChI=1S/C24H26N4O/c1-14(9-10-21-17(4)27-24(26)28-23(21)25)18-11-19(13-20(12-18)29-5)22-15(2)7-6-8-16(22)3/h6-8,11-14H,1-5H3,(H4,25,26,27,28)/t14-/m0/s1 > XZXVRKHUCSXVBM-AWEZNQCLSA-N > C24H26N4O > 386.4894 > 386.210661474 > 5 > 55 > 0.9505241566907773 > 44.560714697412756 > 1 > 2 > 0 > 1 > 5-[(3R)-3-{5-methoxy-2',6'-dimethyl-[1,1'-biphenyl]-3-yl}but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine > 4.58 > 5.165551261999999 > -5.25 > 0 > 1 > 3 > 1 > 17.613417893175882 > 7.287590596177919 > 87.05 > 118.5736 > 5 > 0 > 2.17e-03 g/l > biotin > 0 $$$$