11433918 -OEChem-08272017023D 76 80 0 1 0 0 0 0 0999 V2000 -3.9813 -2.1395 -0.0793 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.9887 2.2933 1.0208 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.5535 -1.1929 1.4791 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3725 -0.1165 1.1796 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7322 -1.6516 2.8442 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4282 0.8573 -1.1855 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4631 4.3500 0.1758 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6460 5.5304 -1.5705 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9104 0.7869 1.9113 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5885 -1.8782 1.0623 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0720 -0.8412 0.7983 N 0 0 1 0 0 0 0 0 0 0 0 0 2.4583 2.6710 0.2734 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2266 -3.2114 -4.1107 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7285 1.4395 -0.3402 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.8864 -1.4075 -0.1138 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4139 -1.1444 0.6234 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7825 -1.3395 0.3980 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1798 0.1458 1.4042 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7091 0.4612 1.1452 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1144 -1.9061 0.8609 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0217 -2.1543 0.8235 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9332 -1.9827 -0.9963 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4287 -2.1674 -0.6649 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5105 1.3268 -0.0536 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0806 -2.5883 0.5028 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2954 3.7179 -0.7093 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2468 -2.4203 -0.8427 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0362 -3.8582 1.0781 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0394 4.5521 -0.4255 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5191 4.6210 -0.7572 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6188 -3.5223 -1.6127 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3358 -4.9602 0.3082 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2239 3.7257 -0.4031 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6632 -4.7922 -1.0373 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9516 3.5322 -1.5773 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6641 3.1570 0.7921 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9542 -3.3507 -2.9912 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1195 2.7698 -1.5561 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8320 2.3947 0.8131 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5596 2.2010 -0.3610 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3198 0.7965 0.7555 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5580 0.0317 0.4533 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4780 -1.3025 0.0698 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8009 0.6472 0.5536 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6609 -1.9717 -0.2003 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9246 -0.1094 0.2619 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4716 -0.9158 -0.4500 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -0.2543 0.4397 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3273 -0.0204 2.4794 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8538 0.9512 1.0940 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2483 0.9073 2.0331 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9539 -2.6621 0.0870 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1101 -2.3844 1.8472 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8225 -3.1569 1.2224 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7175 -1.6421 1.4938 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7218 -1.3271 -1.8457 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4070 -2.9339 -1.1462 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6420 -1.8760 2.0803 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8866 -3.0915 -1.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0545 -1.3171 -0.9591 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5886 2.9516 1.2413 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2185 3.2524 -1.6995 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2100 -1.4299 -1.2916 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2887 -4.0182 2.1220 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1431 5.0751 0.5354 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9370 5.3491 -1.1740 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3698 -5.9492 0.7559 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9512 -5.6609 -1.6245 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6172 3.9687 -2.5147 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1087 3.3040 1.7147 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2301 4.9578 0.1089 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6764 2.6265 -2.4787 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1137 1.9984 1.7784 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2012 1.3411 -1.2365 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6675 -3.0142 -0.5045 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9240 0.3111 0.3208 H 0 0 0 0 0 0 0 0 0 0 0 0 1 43 1 0 0 0 0 2 44 1 0 0 0 0 3 4 2 0 0 0 0 3 5 2 0 0 0 0 3 11 1 0 0 0 0 3 25 1 0 0 0 0 6 24 2 0 0 0 0 7 30 1 0 0 0 0 7 71 1 0 0 0 0 8 30 2 0 0 0 0 9 41 2 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 10 58 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 12 24 1 0 0 0 0 12 26 1 0 0 0 0 12 61 1 0 0 0 0 13 37 3 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 14 74 1 0 0 0 0 15 45 2 0 0 0 0 15 46 1 0 0 0 0 16 18 1 0 0 0 0 16 20 1 0 0 0 0 16 47 1 0 0 0 0 17 21 1 0 0 0 0 17 22 1 0 0 0 0 17 48 1 0 0 0 0 18 19 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 24 1 0 0 0 0 19 51 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 21 23 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 22 23 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 23 59 1 0 0 0 0 23 60 1 0 0 0 0 25 27 1 0 0 0 0 25 28 2 0 0 0 0 26 29 1 0 0 0 0 26 30 1 0 0 0 0 26 62 1 0 0 0 0 27 31 2 0 0 0 0 27 63 1 0 0 0 0 28 32 1 0 0 0 0 28 64 1 0 0 0 0 29 33 1 0 0 0 0 29 65 1 0 0 0 0 29 66 1 0 0 0 0 31 34 1 0 0 0 0 31 37 1 0 0 0 0 32 34 2 0 0 0 0 32 67 1 0 0 0 0 33 35 2 0 0 0 0 33 36 1 0 0 0 0 34 68 1 0 0 0 0 35 38 1 0 0 0 0 35 69 1 0 0 0 0 36 39 2 0 0 0 0 36 70 1 0 0 0 0 38 40 2 0 0 0 0 38 72 1 0 0 0 0 39 40 1 0 0 0 0 39 73 1 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 42 44 1 0 0 0 0 43 45 1 0 0 0 0 44 46 2 0 0 0 0 45 75 1 0 0 0 0 46 76 1 0 0 0 0 M END > DB15791 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/USYYNLPEWBGIMJ-ICTDUYRTSA-N/SDF?record_type=3d > OC(=O)[C@H](CC1=CC=C(NC(=O)C2=C(Cl)C=NC=C2Cl)C=C1)NC(=O)[C@@H]1C[C@H](CN1S(=O)(=O)C1=CC=CC(=C1)C#N)NC1CCC1 > InChI=1S/C31H30Cl2N6O6S/c32-24-15-35-16-25(33)28(24)30(41)37-21-9-7-18(8-10-21)12-26(31(42)43)38-29(40)27-13-22(36-20-4-2-5-20)17-39(27)46(44,45)23-6-1-3-19(11-23)14-34/h1,3,6-11,15-16,20,22,26-27,36H,2,4-5,12-13,17H2,(H,37,41)(H,38,40)(H,42,43)/t22-,26+,27+/m1/s1 > USYYNLPEWBGIMJ-ICTDUYRTSA-N > C31H30Cl2N6O6S > 685.58 > 684.1324593 > 9 > 76 > -0.010642178566360072 > 68.55512149713073 > 1 > 4 > 0 > 0 > (2S)-2-{[(2S,4R)-1-(3-cyanobenzenesulfonyl)-4-(cyclobutylamino)pyrrolidin-2-yl]formamido}-3-[4-(3,5-dichloropyridine-4-amido)phenyl]propanoic acid > 2.21 > 0.7966678431399512 > -4.84 > 1 > 0 > 5 > 0 > 12.377927534326298 > 2.7318106479994158 > 8.965341542252698 > 181.58999999999997 > 171.5665999999999 > 10 > 0 > 9.95e-03 g/l > unii-71TH42O2CQ > 0 $$$$