91638 -OEChem-01072117403D 50 52 0 1 0 0 0 0 0999 V2000 -0.0380 1.4301 -1.3622 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2215 0.9896 2.5279 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0863 -1.2691 1.7712 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0620 -0.9821 -0.6219 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7081 -0.2025 0.7496 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8551 -3.0663 -0.3384 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0468 1.5437 0.1657 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3102 1.0926 1.4369 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5500 -1.3923 0.8759 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4217 -0.2414 1.3118 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2976 0.9617 0.1503 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3945 0.8648 -0.0462 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5882 1.8122 -0.7237 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9954 -1.8993 -0.4879 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6470 1.2588 0.4221 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2233 2.9420 -1.2675 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5617 1.6243 -0.0393 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4531 -0.5123 -0.2456 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2630 2.3891 -0.1174 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5490 3.2349 -0.9558 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7954 1.0029 -0.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6868 -1.1338 -0.4395 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3186 -3.5369 -1.6452 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1511 -4.1396 0.3663 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8580 -0.3762 -0.4332 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0539 -2.3949 -0.8208 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2458 2.6158 0.2974 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4097 1.8590 1.7452 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3949 -1.1817 1.5403 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9659 -2.1572 1.3938 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1145 -2.1277 -1.1039 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5535 -1.1214 -1.0207 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2452 0.6494 1.0929 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6976 3.5992 -1.9574 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5301 2.6993 0.1158 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5589 -1.1241 -0.2898 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8154 0.2373 2.3685 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2995 2.6084 0.1221 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0272 4.1119 -1.3815 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7043 1.5982 -0.2268 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6627 -2.2068 -0.5964 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8726 -2.7472 -2.1651 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4897 -3.8574 -2.2868 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0113 -4.3780 -1.5290 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0451 -3.9270 1.4345 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7338 -5.0683 0.3249 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1653 -4.3497 -0.0644 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6697 -2.9229 0.0586 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5189 -2.6692 -1.7363 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0946 -2.7087 -0.9526 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 13 1 0 0 0 0 2 8 1 0 0 0 0 2 37 1 0 0 0 0 3 10 2 0 0 0 0 4 25 1 0 0 0 0 4 26 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 14 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 7 27 1 0 0 0 0 8 10 1 0 0 0 0 8 28 1 0 0 0 0 9 14 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 11 13 1 0 0 0 0 11 15 2 0 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 13 16 2 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 19 1 0 0 0 0 15 33 1 0 0 0 0 16 20 1 0 0 0 0 16 34 1 0 0 0 0 17 21 1 0 0 0 0 17 35 1 0 0 0 0 18 22 2 0 0 0 0 18 36 1 0 0 0 0 19 20 2 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 21 25 2 0 0 0 0 21 40 1 0 0 0 0 22 25 1 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 M END > DBMET03224 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/NZHUXMZTSSZXSB-MOPGFXCFSA-N/SDF?record_type=3d > COC1=CC=C(C=C1)[C@@H]1SC2=C(C=CC=C2)N(CCN(C)C)C(=O)[C@@H]1O > InChI=1S/C20H24N2O3S/c1-21(2)12-13-22-16-6-4-5-7-17(16)26-19(18(23)20(22)24)14-8-10-15(25-3)11-9-14/h4-11,18-19,23H,12-13H2,1-3H3/t18-,19+/m1/s1 > NZHUXMZTSSZXSB-MOPGFXCFSA-N > C20H24N2O3S > 372.481 > 372.150763334 > 4 > 50 > 0.9373848728842437 > 39.34920092217126 > 1 > 1 > 0 > 1 > (2S,3S)-5-[2-(dimethylamino)ethyl]-3-hydroxy-2-(4-methoxyphenyl)-2,3,4,5-tetrahydro-1,5-benzothiazepin-4-one > 2.2861264739999996 > 0 > 1 > 3 > 1 > 15.116181899903093 > 12.334566239389723 > 8.175272989306949 > 53.010000000000005 > 105.21480000000003 > 5 > 1 > N-demethyldiltiazem > 0 $$$$