9935639 -OEChem-03012114313D 63 64 0 1 0 0 0 0 0999 V2000 4.7519 -3.7162 -2.7449 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.6558 -0.0113 3.2895 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.8724 -1.8708 -1.6862 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8781 -1.4699 0.3948 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9812 3.1350 1.1683 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4828 -1.7332 2.5978 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4750 1.0474 0.2874 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5637 -0.6683 -0.1018 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7099 3.8762 -1.5602 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7690 2.8074 -1.2231 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6722 3.3275 -1.3270 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8001 0.4189 1.5454 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7016 2.2704 -1.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2842 0.6033 1.8949 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0862 2.3766 0.2057 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6025 0.3184 -0.4044 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2099 1.4579 -2.0165 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1437 2.1066 0.3099 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2463 -0.0595 0.9351 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1604 0.4820 -1.7172 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0941 1.1307 0.6092 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0879 -1.5268 -1.1454 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0296 -0.8462 1.2591 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3816 -1.0449 1.5873 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7210 0.6424 -0.1729 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6586 -1.3734 1.1574 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1226 -2.6600 -1.4557 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0829 0.1911 1.6150 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6081 0.0306 -1.0585 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5458 -1.9852 0.2720 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0206 -1.2833 -0.8359 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4426 -2.8326 0.3545 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0848 -3.1410 -1.0306 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9140 1.9752 -1.9215 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8252 4.1858 -0.6579 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8616 3.7093 -2.3396 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1987 0.9156 2.3178 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5225 1.6742 1.9501 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4741 0.2126 2.9038 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5455 0.4890 -0.5581 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8710 1.5755 -3.0424 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7642 2.7372 1.1091 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5165 -0.1136 -2.5503 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3929 1.0534 1.6486 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0382 -1.9652 -0.8106 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3643 -0.9603 -2.0431 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4793 -1.8435 1.3617 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2009 -0.8582 1.9775 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6588 3.5034 -1.5731 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5238 4.2096 -2.5053 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4089 1.6669 -0.3573 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3015 -1.9315 2.0185 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1492 -2.2992 -1.7922 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9565 -3.2840 -0.5714 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7180 1.2171 1.5234 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9549 0.0954 0.9594 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9779 0.5768 -1.9212 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8679 -3.0078 0.4452 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3537 -2.9803 1.0926 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2839 -3.4944 0.5881 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4751 -4.1609 -1.0851 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8768 -2.4382 -1.3042 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7088 -3.0260 -1.7764 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 28 1 0 0 0 0 3 31 1 0 0 0 0 4 24 1 0 0 0 0 4 32 1 0 0 0 0 5 15 2 0 0 0 0 6 24 2 0 0 0 0 7 12 1 0 0 0 0 7 15 1 0 0 0 0 7 40 1 0 0 0 0 8 16 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 10 1 0 0 0 0 9 49 1 0 0 0 0 9 50 1 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 10 34 1 0 0 0 0 11 13 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 14 1 0 0 0 0 12 24 1 0 0 0 0 12 37 1 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 16 20 2 0 0 0 0 16 21 1 0 0 0 0 17 20 1 0 0 0 0 17 41 1 0 0 0 0 18 21 2 0 0 0 0 18 42 1 0 0 0 0 19 25 2 0 0 0 0 19 26 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 22 27 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 23 28 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 25 29 1 0 0 0 0 25 51 1 0 0 0 0 26 30 2 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 29 31 2 0 0 0 0 29 57 1 0 0 0 0 30 31 1 0 0 0 0 30 58 1 0 0 0 0 32 33 1 0 0 0 0 32 59 1 0 0 0 0 32 60 1 0 0 0 0 33 61 1 0 0 0 0 33 62 1 0 0 0 0 33 63 1 0 0 0 0 M END > DB16627 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/YQZNKYXGZSVEHI-VXKWHMMOSA-N/SDF?record_type=3d > CCOC(=O)[C@H](CC1=CC=C(F)C=C1)NC(=O)[C@@H](N)CC1=CC=C(C=C1)N(CCCl)CCCl > InChI=1S/C24H30Cl2FN3O3/c1-2-33-24(32)22(16-18-3-7-19(27)8-4-18)29-23(31)21(28)15-17-5-9-20(10-6-17)30(13-11-25)14-12-26/h3-10,21-22H,2,11-16,28H2,1H3,(H,29,31)/t21-,22-/m0/s1 > YQZNKYXGZSVEHI-VXKWHMMOSA-N > C24H30Cl2FN3O3 > 498.42 > 497.1648254 > 4 > 63 > 0.9221828745127373 > 52.15832092269761 > 1 > 2 > 0 > 0 > ethyl (2S)-2-[(2S)-2-amino-3-{4-[bis(2-chloroethyl)amino]phenyl}propanamido]-3-(4-fluorophenyl)propanoate > 4.279849917 > 0 > 1 > 2 > 1 > 12.111557851344813 > 8.073758682755772 > 84.66 > 129.88199999999998 > 14 > 1 > N-demethyldiltiazem > 0 $$$$