137278711 -OEChem-11011914343D 71 75 0 1 0 0 0 0 0999 V2000 0.2459 -3.5711 -0.0637 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7484 -3.5164 -2.1027 F 0 0 0 0 0 0 0 0 0 0 0 0 7.4594 -0.3715 -1.2239 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2833 3.9739 0.4588 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2700 -2.0456 2.1857 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9421 0.7967 0.1164 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4446 -0.4899 -0.0725 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0533 1.7932 0.3562 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2761 2.3670 0.2479 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7176 -0.5333 0.1906 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4905 2.7864 -0.6663 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6690 0.8464 -1.1636 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6327 -0.3432 -1.2805 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7341 0.5681 1.3299 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6469 -0.6393 1.1491 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6267 1.1142 0.1888 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3899 2.1873 -1.3100 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6068 0.0409 0.1913 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8314 -0.5013 -0.1718 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7345 0.4028 0.2635 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4356 2.1723 0.4495 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0371 2.7712 0.3440 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9416 -1.3133 0.0866 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1876 2.4262 -0.6862 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5742 2.3106 -2.0442 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6081 -0.6756 1.0713 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0609 -2.2719 0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0610 2.2959 1.6853 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3664 -1.8333 0.0899 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2465 1.2223 -2.9001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5741 3.6501 -2.8026 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4003 2.6644 1.7466 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4725 -2.7587 0.0329 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3230 2.0382 2.9582 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0645 2.8964 0.5529 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7976 -1.2777 1.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3899 -2.8357 1.0808 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6197 -3.5798 -1.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4550 -3.7339 1.0106 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6847 -4.4781 -1.1552 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6024 -4.5549 -0.1074 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9496 0.7676 -1.9894 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0657 -1.2754 -1.3951 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2621 -0.2405 -2.1707 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0773 0.3968 2.1911 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3254 1.4646 1.5490 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2632 -0.7721 2.0384 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0593 -1.5577 1.0377 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1432 2.3376 -0.5299 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6822 3.0208 -1.2495 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8958 2.2479 -2.2794 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9721 -1.6431 0.0217 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5214 2.0181 -1.9817 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2472 -0.2831 2.0122 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0564 4.4233 -2.2241 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7360 1.1159 -3.8632 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2141 0.2521 -2.3922 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2972 1.4599 -3.1002 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0630 3.5503 -3.7662 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5931 4.0028 -2.9966 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9236 2.7705 2.6907 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4467 2.6896 3.0373 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9485 2.2338 3.8362 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0042 0.9923 3.0129 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1101 3.1859 0.5460 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3932 -1.3934 1.9086 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2089 -1.6751 0.0874 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1777 -3.8052 1.8191 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7997 -5.1169 -2.0258 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4316 -5.2541 -0.1623 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9994 -2.2411 2.7986 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 38 1 0 0 0 0 3 19 2 0 0 0 0 4 22 2 0 0 0 0 5 37 1 0 0 0 0 5 71 1 0 0 0 0 6 12 1 0 0 0 0 6 14 1 0 0 0 0 6 16 1 0 0 0 0 7 13 1 0 0 0 0 7 15 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 16 2 0 0 0 0 9 22 1 0 0 0 0 10 20 2 0 0 0 0 10 29 1 0 0 0 0 11 24 2 0 0 0 0 11 35 1 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 12 42 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 15 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 18 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 18 20 1 0 0 0 0 18 23 2 0 0 0 0 19 26 1 0 0 0 0 21 24 1 0 0 0 0 21 28 2 0 0 0 0 23 27 1 0 0 0 0 23 52 1 0 0 0 0 24 25 1 0 0 0 0 25 30 1 0 0 0 0 25 31 1 0 0 0 0 25 53 1 0 0 0 0 26 36 2 0 0 0 0 26 54 1 0 0 0 0 27 29 2 0 0 0 0 28 32 1 0 0 0 0 28 34 1 0 0 0 0 29 33 1 0 0 0 0 30 56 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 31 55 1 0 0 0 0 31 59 1 0 0 0 0 31 60 1 0 0 0 0 32 35 2 0 0 0 0 32 61 1 0 0 0 0 33 37 2 0 0 0 0 33 38 1 0 0 0 0 34 62 1 0 0 0 0 34 63 1 0 0 0 0 34 64 1 0 0 0 0 35 65 1 0 0 0 0 36 66 1 0 0 0 0 36 67 1 0 0 0 0 37 39 1 0 0 0 0 38 40 2 0 0 0 0 39 41 2 0 0 0 0 39 68 1 0 0 0 0 40 41 1 0 0 0 0 40 69 1 0 0 0 0 41 70 1 0 0 0 0 M END > DB15569 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/NXQKSXLFSAEQCZ-SFHVURJKSA-N/SDF?record_type=3d > CC(C)C1=NC=CC(C)=C1N1C(=O)N=C(N2CCN(C[C@@H]2C)C(=O)C=C)C2=CC(F)=C(N=C12)C1=C(O)C=CC=C1F > InChI=1S/C30H30F2N6O3/c1-6-23(40)36-12-13-37(18(5)15-36)28-19-14-21(32)26(24-20(31)8-7-9-22(24)39)34-29(19)38(30(41)35-28)27-17(4)10-11-33-25(27)16(2)3/h6-11,14,16,18,39H,1,12-13,15H2,2-5H3/t18-/m0/s1 > NXQKSXLFSAEQCZ-SFHVURJKSA-N > C30H30F2N6O3 > 560.606 > 560.234745176 > 7 > 71 > 57.20688577670865 > 1 > 1 > 0 > 0 > 6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-[4-methyl-2-(propan-2-yl)pyridin-3-yl]-4-[(2S)-2-methyl-4-(prop-2-enoyl)piperazin-1-yl]-1H,2H-pyrido[2,3-d]pyrimidin-2-one > 3.60 > 4.735504963666667 > -4.48 > 0 > 5 > -1 > 6.984943724813891 > 4.735823558086222 > 102.23000000000002 > 150.11759999999995 > 3 > 0 > 1.85e-02 g/l > 6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(2-isopropyl-4-methylpyridin-3-yl)-4-[(2S)-2-methyl-4-(prop-2-enoyl)piperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one > 0 $$$$