148726884 -OEChem-03012114333D 57 58 0 1 0 0 0 0 0999 V2000 -6.4202 -0.6137 3.6160 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.0421 -2.0671 -3.4693 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.9490 0.3198 -0.7457 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7556 1.0152 -1.4970 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5270 -1.5940 0.9525 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6414 -3.3389 0.1118 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8133 -0.2712 -0.0704 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4241 0.1522 0.6293 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1494 3.4210 0.1118 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0117 2.5121 0.2576 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1993 3.0649 -0.5081 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7730 -1.2088 0.2992 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4197 2.1821 -0.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0047 -1.6875 1.0835 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4460 1.1670 -0.3164 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6734 0.5520 -0.1785 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3288 2.3821 0.6459 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6375 1.1672 -1.3246 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4556 1.5670 0.7532 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7644 0.3521 -1.2174 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7505 -0.0879 1.0203 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0495 -1.3280 -1.0338 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -1.1503 0.5935 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5919 -2.1575 0.4376 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2660 -0.8017 2.2719 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7153 -0.7773 -2.2844 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0494 -1.8461 -0.3783 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8335 0.0422 1.1131 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2718 -1.3493 -0.8304 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0559 0.5391 0.6610 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7752 -0.1567 -0.3107 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7670 2.4198 1.3220 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0410 3.1971 -1.5724 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4506 4.0686 -0.1390 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0107 -1.2426 -0.7723 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0591 -2.7845 1.0599 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8879 -1.4404 2.1479 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1163 0.3482 1.5770 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1670 3.1675 1.3795 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9443 1.0051 -2.1453 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1185 1.7711 1.5864 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8773 -0.4142 -1.9760 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7205 -0.5178 0.7334 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9810 0.9681 1.2038 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7208 -2.0758 -0.5888 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1409 -1.8982 -1.2609 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9237 3.0932 0.6884 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8991 4.3417 0.4703 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1511 -1.8752 2.0891 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3016 -0.4220 2.6201 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6747 -0.3093 -2.0404 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1018 -0.0256 -2.7880 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6662 -2.7748 -0.7927 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2824 0.5944 1.8697 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8317 -1.8903 -1.5875 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4477 1.4679 1.0649 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2647 -2.2370 1.0212 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 26 1 0 0 0 0 3 31 1 0 0 0 0 4 15 2 0 0 0 0 5 24 1 0 0 0 0 5 57 1 0 0 0 0 6 24 2 0 0 0 0 7 16 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 12 1 0 0 0 0 8 15 1 0 0 0 0 8 38 1 0 0 0 0 9 10 1 0 0 0 0 9 47 1 0 0 0 0 9 48 1 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 10 32 1 0 0 0 0 11 13 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 14 1 0 0 0 0 12 24 1 0 0 0 0 12 35 1 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 14 23 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 17 19 1 0 0 0 0 17 39 1 0 0 0 0 18 20 2 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 21 25 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 22 26 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 23 27 2 0 0 0 0 23 28 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 27 29 1 0 0 0 0 27 53 1 0 0 0 0 28 30 2 0 0 0 0 28 54 1 0 0 0 0 29 31 2 0 0 0 0 29 55 1 0 0 0 0 30 31 1 0 0 0 0 30 56 1 0 0 0 0 M END > DBMET03272 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/OAEMSIFAXHTNOJ-PMACEKPBSA-N/SDF?record_type=3d > N[C@@H](CC1=CC=C(C=C1)N(CCCl)CCCl)C(=O)N[C@@H](CC1=CC=C(F)C=C1)C(O)=O > InChI=1S/C22H26Cl2FN3O3/c23-9-11-28(12-10-24)18-7-3-15(4-8-18)13-19(26)21(29)27-20(22(30)31)14-16-1-5-17(25)6-2-16/h1-8,19-20H,9-14,26H2,(H,27,29)(H,30,31)/t19-,20-/m0/s1 > OAEMSIFAXHTNOJ-PMACEKPBSA-N > C22H26Cl2FN3O3 > 470.37 > 469.1335253 > 5 > 57 > -0.07671792209725858 > 47.75665432695068 > 1 > 3 > 0 > 1 > (2S)-2-[(2S)-2-amino-3-{4-[bis(2-chloroethyl)amino]phenyl}propanamido]-3-(4-fluorophenyl)propanoic acid > 1.5125162533451504 > 0 > 0 > 2 > 0 > 13.22560797382025 > 3.6739306428278846 > 8.074784850977888 > 95.66 > 120.36429999999999 > 12 > 1 > N-demethyldiltiazem > 0 $$$$