126715380 -OEChem-09082316263D 67 71 0 1 0 0 0 0 0999 V2000 4.4315 -0.4580 -2.2164 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5594 2.2142 -0.0468 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2298 0.2980 -0.0869 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2036 2.5692 1.4137 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2199 -1.2298 -0.3600 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8013 -2.0719 1.2811 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4825 -1.1448 0.4948 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6250 -0.1967 0.3693 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4534 -2.4941 0.8144 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2963 3.0366 -0.3003 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5956 3.3784 -0.3310 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3050 1.2503 0.5400 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4855 0.2295 0.6703 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9469 2.6370 0.6580 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1279 1.6160 0.7872 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6172 -1.0244 -0.1971 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6101 -1.9967 -0.8234 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3669 -0.8592 -1.0577 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8164 3.8917 1.5218 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8832 -1.2131 -0.8247 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8129 -1.6145 -0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5111 -1.6045 -0.4613 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3162 -2.0712 0.6153 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5895 -0.7890 -2.1238 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7827 -1.1731 -1.7749 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4810 -2.3502 1.6724 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2779 -0.7687 -2.5937 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7376 -2.2525 0.6912 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2705 -3.4988 0.9506 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8136 -1.3347 0.5694 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6481 -3.5604 1.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3249 1.1509 0.0969 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0802 1.7137 -0.0478 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2190 2.2225 -0.0876 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2850 4.0414 -0.5259 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2434 3.4569 -0.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9984 0.9018 1.5359 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3940 1.3836 -0.0536 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2295 -0.3960 0.1667 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3208 -0.1886 1.6727 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1147 3.0527 -0.3449 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2417 3.3010 1.1727 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0353 1.5260 1.3969 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4361 1.9658 -0.2076 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3492 -1.4104 0.7951 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3744 -2.3309 -0.1143 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0857 -2.8980 -1.1634 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1029 -1.5732 -1.7066 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7299 3.8438 2.1248 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1404 4.5880 2.0305 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0714 4.3124 0.5424 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3316 -1.5507 0.5983 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3393 -0.4572 -2.8294 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6197 -2.1855 1.8630 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7994 -1.1508 -2.1570 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6759 -2.7195 2.6703 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0727 -0.4348 -3.6075 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6652 -4.3840 1.1030 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1580 -4.4974 1.1981 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6102 -0.4430 0.4451 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0777 1.3128 0.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4404 4.4684 -1.5198 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3869 4.8104 0.2438 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2946 3.5831 -0.4672 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9799 4.1901 0.4985 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0308 3.8425 -1.2736 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3175 3.2614 -0.2018 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 2 0 0 0 0 2 34 1 0 0 0 0 2 36 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 3 16 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 4 19 1 0 0 0 0 5 18 1 0 0 0 0 5 20 1 0 0 0 0 5 52 1 0 0 0 0 6 21 1 0 0 0 0 6 26 1 0 0 0 0 6 54 1 0 0 0 0 7 28 2 0 0 0 0 7 30 1 0 0 0 0 8 30 1 0 0 0 0 8 32 1 0 0 0 0 8 60 1 0 0 0 0 9 30 2 0 0 0 0 9 31 1 0 0 0 0 10 11 1 0 0 0 0 10 33 1 0 0 0 0 10 35 1 0 0 0 0 11 34 2 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 15 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 43 1 0 0 0 0 15 44 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 21 1 0 0 0 0 20 24 2 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 25 1 0 0 0 0 23 26 2 0 0 0 0 23 28 1 0 0 0 0 24 27 1 0 0 0 0 24 53 1 0 0 0 0 25 27 2 0 0 0 0 25 55 1 0 0 0 0 26 56 1 0 0 0 0 27 57 1 0 0 0 0 28 29 1 0 0 0 0 29 31 2 0 0 0 0 29 58 1 0 0 0 0 31 59 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 33 61 1 0 0 0 0 35 62 1 0 0 0 0 35 63 1 0 0 0 0 35 64 1 0 0 0 0 36 65 1 0 0 0 0 36 66 1 0 0 0 0 36 67 1 0 0 0 0 M END > DB18057 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/CVCVOSPZEVINRM-MRXNPFEDSA-N/SDF?record_type=3d > COC1=NN(C)C=C1NC1=NC=CC(=N1)C1=CNC2=C(NC(=O)[C@@H](C)N3CCN(C)CC3)C=CC=C12 > InChI=1S/C25H31N9O2/c1-16(34-12-10-32(2)11-13-34)23(35)28-20-7-5-6-17-18(14-27-22(17)20)19-8-9-26-25(29-19)30-21-15-33(3)31-24(21)36-4/h5-9,14-16,27H,10-13H2,1-4H3,(H,28,35)(H,26,29,30)/t16-/m1/s1 > CVCVOSPZEVINRM-MRXNPFEDSA-N > C25H31N9O2 > 489.584 > 489.260071274 > 8 > 67 > 3.5057702232570307 > 53.233098084646485 > 1 > 3 > 0 > 0 > (2R)-N-(3-{2-[(3-methoxy-1-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl}-1H-indol-7-yl)-2-(4-methylpiperazin-1-yl)propanamide > 2.4375935308702568 > 1 > 1 > 5 > 1 > 12.85124891246863 > 8.988988276563024 > 7.799326454243859 > 116.22999999999999 > 151.52129999999994 > 7 > 1 > (2R)-N-(3-{2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl}-1H-indol-7-yl)-2-(4-methylpiperazin-1-yl)propanamide > 0 $$$$