208952 -OEChem-10051722403D 46 49 0 1 0 0 0 0 0999 V2000 7.6762 0.6450 -0.1946 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.1135 -0.8341 2.1104 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.4955 -1.5079 0.4572 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8771 -0.0353 -1.8628 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4130 -0.3553 1.9488 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2399 -1.1579 -0.2332 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4500 2.1949 0.0067 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1201 -1.1385 -1.6886 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5482 2.4709 0.7024 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1168 4.0353 -0.9098 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0870 -0.2874 -0.4652 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1668 -1.4966 -0.0831 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6693 0.9942 0.3185 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5629 -0.6217 -0.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4522 -2.7617 -0.8999 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9135 -0.5950 0.8542 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9675 -0.8732 1.0778 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4183 -0.6543 -1.2857 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8792 -1.3961 -1.4363 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3402 -0.2844 0.6053 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8828 -0.5691 -0.6551 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3099 -1.1761 1.3058 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7605 -0.9573 -1.0578 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1873 3.1088 -0.9443 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2064 -1.2181 0.2380 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1272 0.2827 1.6131 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2306 -0.2757 -0.8906 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9216 3.6050 0.1059 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4684 0.5687 1.3618 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0195 0.2903 0.1123 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3206 -1.7570 0.9707 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3553 1.2897 0.0656 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7254 0.8698 1.4045 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5759 -2.5806 -1.9722 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3199 -3.5263 -0.7547 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3950 -3.2102 -0.5645 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0139 0.3362 -1.9745 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1098 -0.4582 -2.3065 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2739 -1.8067 -2.2503 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6570 -1.3786 2.3145 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4594 -0.9900 -1.8885 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3435 3.0692 -1.6188 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7156 0.5072 2.5930 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6623 -0.4926 -1.8659 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8084 4.1343 0.4212 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0727 1.0094 2.1506 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 2 17 1 0 0 0 0 3 25 1 0 0 0 0 4 11 1 0 0 0 0 4 37 1 0 0 0 0 5 16 2 0 0 0 0 6 12 1 0 0 0 0 6 16 1 0 0 0 0 6 19 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 7 24 1 0 0 0 0 8 19 2 0 0 0 0 8 21 1 0 0 0 0 9 28 2 0 0 0 0 10 24 2 0 0 0 0 10 28 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 20 1 0 0 0 0 17 22 1 0 0 0 0 18 23 2 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 20 21 2 0 0 0 0 20 26 1 0 0 0 0 21 27 1 0 0 0 0 22 25 2 0 0 0 0 22 40 1 0 0 0 0 23 25 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 26 29 2 0 0 0 0 26 43 1 0 0 0 0 27 30 2 0 0 0 0 27 44 1 0 0 0 0 28 45 1 0 0 0 0 29 30 1 0 0 0 0 29 46 1 0 0 0 0 M END > DB12073 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/UHIXWHUVLCAJQL-MPBGBICISA-N/SDF?record_type=3d > C[C@@H](N1C=NC2=CC(Cl)=CC=C2C1=O)[C@](O)(CN1C=NC=N1)C1=CC=C(F)C=C1F > InChI=1S/C20H16ClF2N5O2/c1-12(28-11-25-18-6-13(21)2-4-15(18)19(28)29)20(30,8-27-10-24-9-26-27)16-5-3-14(22)7-17(16)23/h2-7,9-12,30H,8H2,1H3/t12-,20-/m1/s1 > UHIXWHUVLCAJQL-MPBGBICISA-N > C20H16ClF2N5O2 > 431.83 > 431.0960588 > 5 > 46 > 39.88596477175216 > 1 > 1 > 0 > 1 > 7-chloro-3-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1H-1,2,4-triazol-1-yl)butan-2-yl]-3,4-dihydroquinazolin-4-one > 2.05 > 2.815409610333333 > -4.25 > 0 > 4 > 0 > 12.597779326728752 > 2.3815229959840614 > 83.60999999999999 > 120.08369999999998 > 5 > 1 > 2.45e-02 g/l > albaconazole > 0 $$$$