4369141 -OEChem-10051721243D 63 64 0 1 0 0 0 0 0999 V2000 2.6693 -5.9153 -0.8741 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5577 3.9609 -0.4193 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5114 1.9041 -1.4445 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5549 0.0481 1.6623 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3394 -2.2758 -1.5491 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2924 0.8339 0.3328 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1780 -3.0457 -0.3391 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9711 -2.4752 0.6757 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2562 3.1285 0.3407 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9958 2.2413 0.4352 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2842 2.7478 1.4103 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9104 3.1053 -1.0449 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0746 -3.7739 -0.1234 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9433 2.6642 -0.5838 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5420 -0.1533 0.9593 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4811 -2.1981 0.8023 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0545 -1.5385 0.6275 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1858 -2.7748 -0.4356 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1050 -4.9977 -1.0425 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7658 -1.4368 0.6102 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7470 -0.1773 0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9746 -1.9908 1.0316 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1459 -0.0257 0.2546 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9372 0.5283 -0.1669 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1646 -1.2854 0.8538 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3803 0.7057 0.0704 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5711 4.4386 -1.3397 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1181 0.5442 -1.1024 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8331 1.5720 1.0655 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3086 1.2491 -1.2802 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0237 2.2769 0.8876 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7613 2.1154 -0.2852 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9581 4.1675 0.5350 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5324 2.3948 1.4192 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1204 3.4554 1.4086 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8335 2.7693 2.4082 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6964 1.7473 1.2424 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7749 3.7779 -1.0702 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2161 3.4402 -1.8217 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2635 2.1043 -1.3116 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0488 0.5517 -0.2832 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1390 -4.1276 0.9139 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9395 -3.7142 -0.4603 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3184 -1.4702 0.9830 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5611 -2.7956 1.7203 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7943 -1.8288 1.3791 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5167 -1.5628 -0.3643 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2829 -5.6824 -0.8072 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0082 -4.7059 -2.0945 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7630 -2.9125 1.5685 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8116 0.2644 -0.3230 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0024 -2.9719 1.4981 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9047 1.5089 -0.6360 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0983 -1.7320 1.1876 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3801 -6.8726 -1.7675 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3541 5.4816 -1.0942 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6498 3.8560 -1.2435 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9544 4.3911 -2.3634 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7795 -0.1272 -1.8882 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2705 1.7096 1.9859 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8830 1.1235 -2.1933 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3764 2.9515 1.6622 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6882 2.6643 -0.4237 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 55 1 0 0 0 0 2 14 1 0 0 0 0 2 27 1 0 0 0 0 3 14 2 0 0 0 0 4 15 2 0 0 0 0 5 18 2 0 0 0 0 6 10 1 0 0 0 0 6 15 1 0 0 0 0 6 41 1 0 0 0 0 7 13 1 0 0 0 0 7 16 1 0 0 0 0 7 43 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 8 50 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 33 1 0 0 0 0 10 14 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 18 1 0 0 0 0 13 19 1 0 0 0 0 13 42 1 0 0 0 0 15 17 1 0 0 0 0 16 20 1 0 0 0 0 16 44 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 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 24 1 0 0 0 0 21 51 1 0 0 0 0 22 25 2 0 0 0 0 22 52 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 24 53 1 0 0 0 0 25 54 1 0 0 0 0 26 28 2 0 0 0 0 26 29 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 28 30 1 0 0 0 0 28 59 1 0 0 0 0 29 31 2 0 0 0 0 29 60 1 0 0 0 0 30 32 2 0 0 0 0 30 61 1 0 0 0 0 31 32 1 0 0 0 0 31 62 1 0 0 0 0 32 63 1 0 0 0 0 M END > DB08643 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/QFAWBPLETHINFK-UNMCSNQZSA-N/SDF?record_type=3d > [H][C@@](CS)(NCC1=CC=C(C=C1)C1=CC=CC=C1)C(=O)NCC(=O)N[C@@]([H])(C(C)C)C(=O)OC > InChI=1S/C24H31N3O4S/c1-16(2)22(24(30)31-3)27-21(28)14-26-23(29)20(15-32)25-13-17-9-11-19(12-10-17)18-7-5-4-6-8-18/h4-12,16,20,22,25,32H,13-15H2,1-3H3,(H,26,29)(H,27,28)/t20-,22-/m0/s1 > QFAWBPLETHINFK-UNMCSNQZSA-N > C24H31N3O4S > 457.586 > 457.203527185 > 4 > 63 > 0.6831957864612961 > 50.35909792667228 > 1 > 4 > 0 > 1 > methyl (2S)-2-{2-[(2R)-2-[({[1,1'-biphenyl]-4-yl}methyl)amino]-3-sulfanylpropanamido]acetamido}-3-methylbutanoate > 3.21 > 2.665706568 > -5.44 > 0 > 1 > 2 > 1 > 12.217588967173937 > 9.96533613888644 > 7.335951948041789 > 96.53000000000002 > 126.61259999999999 > 12 > 1 > 1.65e-03 g/l > biotin > 0 $$$$