51038316 -OEChem-05201910373D 62 65 0 0 0 0 0 0 0999 V2000 5.4903 -4.3736 2.0727 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.6081 -6.2119 -0.0012 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.6893 -2.3879 2.0731 O 0 5 0 0 0 0 0 0 0 0 0 0 -5.7337 -0.6177 2.8444 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2703 1.1724 -0.9348 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7387 1.5690 -0.1008 N 0 3 0 0 0 0 0 0 0 0 0 0 -6.9238 -0.8787 -1.2934 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.4324 -1.9875 0.5623 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5264 -1.4533 1.9190 N 0 3 0 0 0 0 0 0 0 0 0 0 0.8988 3.1450 0.1737 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9956 3.9847 0.9158 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2644 -0.4460 -1.1786 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3672 2.5903 0.6957 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3032 0.4519 -0.4150 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7058 0.2018 -0.7684 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8193 2.5221 -0.8507 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1603 2.1115 -0.1252 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2693 1.4406 1.3413 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8935 -0.6486 -0.4259 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3975 2.0591 -0.8729 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2300 -1.3429 0.7124 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8235 -1.6872 -0.6562 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0549 -0.3705 -2.6384 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3858 2.7708 -0.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0133 2.2527 -0.4166 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3017 3.0016 0.3072 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2684 1.7092 -0.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8812 1.8528 -0.1989 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0332 2.7016 0.5561 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9699 0.6011 -0.5351 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3345 3.8041 1.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1198 -1.8111 -0.8847 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9291 1.4688 0.2013 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7494 -2.3544 0.2351 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3463 -2.6242 -1.7131 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6053 -3.7108 0.5270 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2024 -3.9807 -1.4214 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8318 -4.5240 -0.3014 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7838 -0.3154 -0.4769 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6527 0.3696 -1.8499 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9199 3.5087 -0.3810 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1976 2.6050 -1.8770 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1362 3.1142 0.3161 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8299 1.4919 0.4759 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4916 2.1923 -1.1620 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1401 1.3545 1.9859 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7740 2.3748 1.6293 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5659 0.6115 1.4494 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1920 1.1165 -1.3725 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7392 -2.0238 -1.1230 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1163 0.7170 -2.6125 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1933 -0.7016 -3.2233 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9678 -0.7724 -3.0868 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5686 3.7253 0.1255 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5364 4.0109 0.5658 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3381 1.0585 -0.6791 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8552 4.6189 1.5170 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6704 -0.1213 -1.9363 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0027 1.3787 0.3138 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3471 -1.7283 0.8927 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8501 -2.2139 -2.5890 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5956 -4.5992 -2.0781 H 0 0 0 0 0 0 0 0 0 0 0 0 1 36 1 0 0 0 0 2 38 1 0 0 0 0 3 9 1 0 0 0 0 4 9 2 0 0 0 0 5 25 2 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 21 1 0 0 0 0 8 22 2 0 0 0 0 9 21 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 10 55 1 0 0 0 0 11 26 2 0 0 0 0 11 31 1 0 0 0 0 12 30 1 0 0 0 0 12 32 1 0 0 0 0 12 58 1 0 0 0 0 13 29 1 0 0 0 0 13 33 2 0 0 0 0 14 30 2 0 0 0 0 14 33 1 0 0 0 0 15 19 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 20 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 21 2 0 0 0 0 20 24 2 0 0 0 0 20 49 1 0 0 0 0 22 50 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 24 25 1 0 0 0 0 24 54 1 0 0 0 0 26 28 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 28 56 1 0 0 0 0 29 31 2 0 0 0 0 31 57 1 0 0 0 0 32 34 2 0 0 0 0 32 35 1 0 0 0 0 33 59 1 0 0 0 0 34 36 1 0 0 0 0 34 60 1 0 0 0 0 35 37 2 0 0 0 0 35 61 1 0 0 0 0 36 38 2 0 0 0 0 37 38 1 0 0 0 0 37 62 1 0 0 0 0 M CHG 3 3 -1 6 1 9 1 M END > DB14944 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/MUJMYVFVAWFUJL-SNAWJCMRSA-O/SDF?record_type=3d > CN1C=NC(=C1C[N+](C)(C)C\C=C\C(=O)NC1=NC=C2N=CN=C(NC3=CC(Br)=C(Cl)C=C3)C2=C1)[N+]([O-])=O > InChI=1S/C24H23BrClN9O3/c1-33-14-30-24(34(37)38)20(33)12-35(2,3)8-4-5-22(36)32-21-10-16-19(11-27-21)28-13-29-23(16)31-15-6-7-18(26)17(25)9-15/h4-7,9-11,13-14H,8,12H2,1-3H3,(H-,27,28,29,31,32,36)/p+1/b5-4+ > MUJMYVFVAWFUJL-SNAWJCMRSA-O > C24H24BrClN9O3 > 601.87 > 600.086853 > 8 > 62 > 56.1727956179851 > 1 > 2 > 1 > 0 > [(2E)-3-({4-[(3-bromo-4-chlorophenyl)amino]pyrido[3,4-d]pyrimidin-6-yl}carbamoyl)prop-2-en-1-yl]dimethyl[(1-methyl-4-nitro-1H-imidazol-5-yl)methyl]azanium > 1.30 > 0.13942738152825487 > -5.30 > 1 > 4 > 1 > 14.819883201636966 > 12.144417785459925 > 4.679019919927817 > 140.76000000000002 > 161.7593 > 9 > 0 > 3.21e-03 g/l > (2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one > 0 $$$$