5330286 -OEChem-10051722023D 62 66 0 0 0 0 0 0 0999 V2000 -3.9882 2.3983 -0.0156 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7648 0.8986 1.0900 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3984 0.7200 -0.0105 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7898 -1.0513 0.0290 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5739 0.0584 0.0414 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9182 1.6708 -0.1904 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4654 -3.3469 0.0846 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8049 -2.7696 0.0822 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9648 -0.6890 0.0353 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2929 1.6345 -0.0234 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3084 2.5981 1.1551 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3029 2.5605 -1.2364 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3458 3.6884 0.7126 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5735 3.8289 -0.7905 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0936 -0.6690 0.0119 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7015 1.1993 -0.0091 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1400 -1.5833 0.0218 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8116 0.1860 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5520 -1.1383 -0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7454 -2.9189 0.0638 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5923 -2.2336 -0.0516 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2021 0.6860 0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6123 1.3910 0.6535 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5107 -0.1597 -1.0691 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5493 -2.3718 0.0639 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0513 1.7892 0.9808 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9175 0.2928 -0.6793 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3824 -0.6756 0.0514 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8750 0.9247 -1.3005 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0111 -2.0442 0.0706 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3973 -2.0655 0.0874 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1512 -0.0406 0.0267 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1973 -2.7681 0.0972 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3226 1.1265 -0.0143 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9728 2.1134 2.0784 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2815 3.0466 1.3687 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2988 2.8244 -1.6031 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7895 2.0903 -2.0834 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5081 4.6295 1.2464 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6877 3.3731 0.9010 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3767 3.9555 -1.3198 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1887 4.7097 -1.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4634 -3.7329 0.0815 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0335 1.4062 1.5854 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1722 2.1275 -0.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1635 0.3993 -1.9477 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5590 -1.2165 -1.3563 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5346 -2.8628 0.8431 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4603 -2.8585 -0.9417 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6132 -1.8424 -0.0930 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0664 2.8260 1.3344 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4396 1.1664 1.7966 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3314 -0.3756 0.0862 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5731 0.2235 -1.5541 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8686 1.9359 0.0665 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9119 -3.7790 0.1081 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2154 0.6599 -2.1317 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1343 1.9831 -1.3859 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7764 0.3096 -1.3627 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3331 -2.6169 0.1206 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0539 1.0395 -0.0143 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2057 -3.8531 0.1282 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 22 2 0 0 0 0 3 10 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 4 15 2 0 0 0 0 4 25 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 5 28 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 6 55 1 0 0 0 0 7 20 1 0 0 0 0 7 25 2 0 0 0 0 8 25 1 0 0 0 0 8 30 1 0 0 0 0 8 56 1 0 0 0 0 9 30 2 0 0 0 0 9 32 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 34 1 0 0 0 0 11 13 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 14 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 14 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 2 0 0 0 0 18 19 2 0 0 0 0 18 22 1 0 0 0 0 19 21 1 0 0 0 0 20 43 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 29 1 0 0 0 0 23 26 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 24 27 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 28 31 1 0 0 0 0 28 32 2 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 30 33 1 0 0 0 0 31 33 2 0 0 0 0 31 60 1 0 0 0 0 32 61 1 0 0 0 0 33 62 1 0 0 0 0 M END > DB09073 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/AHJRHEGDXFFMBM-UHFFFAOYSA-N/SDF?record_type=3d > CC(=O)C1=C(C)C2=CN=C(NC3=NC=C(C=C3)N3CCNCC3)N=C2N(C2CCCC2)C1=O > InChI=1S/C24H29N7O2/c1-15-19-14-27-24(28-20-8-7-18(13-26-20)30-11-9-25-10-12-30)29-22(19)31(17-5-3-4-6-17)23(33)21(15)16(2)32/h7-8,13-14,17,25H,3-6,9-12H2,1-2H3,(H,26,27,28,29) > AHJRHEGDXFFMBM-UHFFFAOYSA-N > C24H29N7O2 > 447.5328 > 447.238273207 > 8 > 62 > 0.9867919785727839 > 49.687855091983565 > 1 > 2 > 0 > 1 > 6-acetyl-8-cyclopentyl-5-methyl-2-{[5-(piperazin-1-yl)pyridin-2-yl]amino}-7H,8H-pyrido[2,3-d]pyrimidin-7-one > 2.12 > 2.770733063666668 > -4.41 > 0 > 1 > 5 > 1 > 18.372916385385707 > 11.33853423875439 > 8.864366335251884 > 103.35 > 127.4663 > 5 > 1 > 1.74e-02 g/l > biotin > 0 $$$$