59473233 -OEChem-12281913123D 52 57 0 0 0 0 0 0 0999 V2000 -7.2460 -1.7204 0.1153 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8828 -0.1999 0.0716 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1466 2.6839 -0.5533 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4220 2.7063 0.4267 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4252 0.9650 -0.3757 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0594 4.4672 0.3066 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0124 -4.2969 0.9874 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5644 -5.4488 0.5713 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8286 -1.6611 -0.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1665 0.4157 -0.2822 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0358 -2.2914 0.6122 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3026 -0.3260 0.4135 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6958 0.5235 -0.0844 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5957 1.4922 -1.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6121 0.2759 0.7582 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3285 1.9660 -0.3961 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4121 2.2136 -1.2388 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4285 0.9971 0.6025 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1257 2.2446 -0.2713 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1629 3.1684 0.1463 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7194 0.5305 -0.0895 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9875 -0.9199 -0.2136 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7085 1.3612 0.3098 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5387 -3.1781 0.3999 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2459 -1.8216 0.5566 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5152 -3.6473 -0.4716 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9738 -1.3638 -1.0964 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1762 3.7847 0.7943 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2518 -2.7291 -1.2386 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3144 4.8581 0.7116 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4782 -5.0496 -0.3162 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1995 1.4693 0.0191 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3081 0.3557 -1.3684 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8395 -1.9053 -1.1425 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9166 -2.0874 0.3587 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2656 -0.1841 1.5004 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2671 0.0547 0.0625 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0623 -3.3663 0.4073 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9909 -2.1614 1.7003 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4142 1.7011 -1.7659 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6773 -0.4619 1.5538 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3444 2.9632 -2.0233 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6134 0.8000 1.2935 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2766 3.6592 -0.8076 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7163 1.0416 0.5484 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4771 -1.4932 1.2490 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5426 -0.6568 -1.6973 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 3.7034 1.0716 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0201 -3.0628 -1.9293 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5356 5.8939 0.9241 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2751 -4.3429 1.6796 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0804 -5.7965 -0.8141 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 2 13 1 0 0 0 0 3 16 1 0 0 0 0 3 19 1 0 0 0 0 3 44 1 0 0 0 0 4 20 1 0 0 0 0 4 23 1 0 0 0 0 4 28 1 0 0 0 0 5 19 2 0 0 0 0 5 21 1 0 0 0 0 6 20 2 0 0 0 0 6 30 1 0 0 0 0 7 8 1 0 0 0 0 7 24 1 0 0 0 0 7 51 1 0 0 0 0 8 31 2 0 0 0 0 9 11 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 17 1 0 0 0 0 14 40 1 0 0 0 0 15 18 2 0 0 0 0 15 41 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 22 25 2 0 0 0 0 22 27 1 0 0 0 0 23 45 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 25 46 1 0 0 0 0 26 29 1 0 0 0 0 26 31 1 0 0 0 0 27 29 2 0 0 0 0 27 47 1 0 0 0 0 28 30 2 0 0 0 0 28 48 1 0 0 0 0 29 49 1 0 0 0 0 30 50 1 0 0 0 0 31 52 1 0 0 0 0 M END > DB12121 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/XSMSNFMDVXXHGJ-UHFFFAOYSA-N/SDF?record_type=3d > C1CN(CCO1)C1=CC=C(NC2=NC(=CN3C=CN=C23)C2=CC3=C(C=NN3)C=C2)C=C1 > InChI=1S/C23H21N7O/c1-2-17-14-25-28-20(17)13-16(1)21-15-30-8-7-24-23(30)22(27-21)26-18-3-5-19(6-4-18)29-9-11-31-12-10-29/h1-8,13-15H,9-12H2,(H,25,28)(H,26,27) > XSMSNFMDVXXHGJ-UHFFFAOYSA-N > C23H21N7O > 411.4591 > 411.180758329 > 6 > 52 > 0.000530886403037977 > 44.43934461725962 > 1 > 2 > 0 > 1 > 6-(1H-indazol-6-yl)-N-[4-(morpholin-4-yl)phenyl]imidazo[1,2-a]pyrazin-8-amine > 2.821941269666667 > 0 > 0 > 6 > 0 > 15.562711426713852 > 11.735138016287095 > 3.741495673363918 > 83.36999999999999 > 120.86159999999998 > 4 > 1 > (2R)-2-{[(2S)-1-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-5-carbamimidamido-2-[2-(methylamino)acetamido]pentanamido]-3-methylbutanamido]-3-(4-hydroxyphenyl)propanamido]-3-methylpentanamido]-3-(3H-imidazol-4-yl)propanoyl]pyrrolidin-2-yl]formamido}propanoic acid > 0 $$$$