11714580 -OEChem-12281912513D 82 87 0 0 0 0 0 0 0999 V2000 -0.0894 2.8509 2.3353 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.1720 -2.7842 -2.6894 S 0 0 0 0 0 0 0 0 0 0 0 0 3.3594 1.0027 2.2083 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.0078 -3.3671 -0.5207 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5829 4.9569 0.2483 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1545 -1.0189 2.9463 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1935 0.7452 0.1406 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5025 0.9918 0.3201 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6125 -1.0616 -0.2705 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8684 -2.5065 -0.6526 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6176 0.9634 -1.4485 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7486 3.0609 -0.8160 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5548 2.8928 -1.4891 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.5127 -0.3729 0.3696 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0550 -0.2206 0.2263 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9044 -1.3112 1.5665 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1826 -0.9828 -0.9132 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3183 0.9535 0.6356 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1064 -1.2333 -0.0111 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9036 -0.5721 -0.0621 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2815 1.8013 0.1742 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2573 1.8095 1.1211 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3950 2.8491 -0.7396 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2563 -2.3961 -0.4818 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2012 -3.7599 -0.8886 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3465 2.8655 1.1541 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4843 3.9050 -0.7067 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1716 -3.7894 -0.2962 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4600 3.9132 0.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3687 1.9021 -0.8007 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2953 -3.3766 -1.0124 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4806 1.6342 -1.8662 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9368 -1.1010 -2.3619 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8563 -0.3852 -1.6856 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6529 1.6463 -0.1918 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3092 -4.2467 1.0144 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5074 0.8846 -2.5801 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7223 -0.4247 -2.8186 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7770 1.2408 1.1371 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5565 -3.4212 -0.4178 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7923 1.8166 -0.9783 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5704 -4.2914 1.6087 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6939 -3.8786 0.8927 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0406 1.0055 1.6793 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0556 1.5814 -0.4360 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1798 1.1760 0.8928 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5322 -0.7476 2.6480 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4158 -1.1996 3.5763 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5136 -0.9154 2.5111 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4861 -2.3150 1.4304 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9912 -1.4133 1.6621 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7734 -1.9751 -1.1345 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9959 -0.3462 -1.7859 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2666 -1.0885 -0.7926 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3934 0.7634 0.7312 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9794 1.4361 1.5598 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1755 1.6668 -0.1847 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2867 -2.2919 -0.1273 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8633 -0.3765 -0.2854 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1706 0.9993 1.8427 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1844 2.8566 -1.4874 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8045 -4.5711 -0.4611 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2076 -3.9508 -1.9662 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3153 -1.6560 -0.6288 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5841 4.7134 -1.4261 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7934 -0.7871 -1.3222 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4436 -4.5685 1.5874 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3985 1.3726 -2.9219 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0213 -0.9992 -3.3628 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4492 -3.1151 -0.9580 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7154 2.1321 -2.0163 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6777 -4.6478 2.6290 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6758 -3.9147 1.3555 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1695 0.7015 2.7150 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9428 1.7145 -1.0481 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8219 5.5802 -0.4590 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1639 0.9958 1.3155 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4981 -0.9317 3.1261 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4879 -1.3053 1.7123 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5330 -2.2595 3.8202 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4253 -0.6314 4.5129 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4770 -1.3354 3.5678 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 31 1 0 0 0 0 2 33 1 0 0 0 0 3 39 1 0 0 0 0 3 47 1 0 0 0 0 4 24 2 0 0 0 0 5 29 1 0 0 0 0 5 76 1 0 0 0 0 6 48 1 0 0 0 0 6 82 1 0 0 0 0 7 8 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 15 2 0 0 0 0 9 20 1 0 0 0 0 9 24 1 0 0 0 0 9 59 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 10 64 1 0 0 0 0 11 30 1 0 0 0 0 11 32 1 0 0 0 0 11 34 1 0 0 0 0 12 13 1 0 0 0 0 12 30 2 0 0 0 0 13 32 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 17 52 1 0 0 0 0 17 53 1 0 0 0 0 17 54 1 0 0 0 0 18 55 1 0 0 0 0 18 56 1 0 0 0 0 18 57 1 0 0 0 0 19 20 2 0 0 0 0 19 58 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 26 1 0 0 0 0 22 60 1 0 0 0 0 23 27 2 0 0 0 0 23 61 1 0 0 0 0 25 28 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 26 29 2 0 0 0 0 27 29 1 0 0 0 0 27 65 1 0 0 0 0 28 31 1 0 0 0 0 28 36 2 0 0 0 0 30 35 1 0 0 0 0 31 40 2 0 0 0 0 32 37 1 0 0 0 0 33 34 2 0 0 0 0 33 38 1 0 0 0 0 34 66 1 0 0 0 0 35 39 1 0 0 0 0 35 41 2 0 0 0 0 36 42 1 0 0 0 0 36 67 1 0 0 0 0 37 38 2 0 0 0 0 37 68 1 0 0 0 0 38 69 1 0 0 0 0 39 44 2 0 0 0 0 40 43 1 0 0 0 0 40 70 1 0 0 0 0 41 45 1 0 0 0 0 41 71 1 0 0 0 0 42 43 2 0 0 0 0 42 72 1 0 0 0 0 43 73 1 0 0 0 0 44 46 1 0 0 0 0 44 74 1 0 0 0 0 45 46 2 0 0 0 0 45 75 1 0 0 0 0 46 77 1 0 0 0 0 47 48 1 0 0 0 0 47 78 1 0 0 0 0 47 79 1 0 0 0 0 48 80 1 0 0 0 0 48 81 1 0 0 0 0 M END > DB12138 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/VGEXRDWWPSGZDH-UHFFFAOYSA-N/SDF?record_type=3d > CC(C)(C)C1=NN(C(NC(=O)NCC2=CC=CC=C2SC2=CN3C(C=C2)=NN=C3C2=CC=CC=C2SCCO)=C1)C1=CC=C(O)C(Cl)=C1 > InChI=1S/C35H34ClN7O3S2/c1-35(2,3)30-19-32(43(41-30)23-12-14-27(45)26(36)18-23)38-34(46)37-20-22-8-4-6-10-28(22)48-24-13-15-31-39-40-33(42(31)21-24)25-9-5-7-11-29(25)47-17-16-44/h4-15,18-19,21,44-45H,16-17,20H2,1-3H3,(H2,37,38,46) > VGEXRDWWPSGZDH-UHFFFAOYSA-N > C35H34ClN7O3S2 > 700.273 > 699.185307076 > 6 > 82 > -0.03360666433279188 > 72.52542593908774 > 0 > 4 > 0 > 0 > 3-[3-tert-butyl-1-(3-chloro-4-hydroxyphenyl)-1H-pyrazol-5-yl]-1-({2-[(3-{2-[(2-hydroxyethyl)sulfanyl]phenyl}-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]phenyl}methyl)urea > 6.949856661666667 > 1 > 0 > 6 > 0 > 12.590850857108352 > 8.458535372123208 > 2.138108882888707 > 129.60000000000002 > 208.9363 > 11 > 0 > (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 $$$$