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3D structure for DB00661 (Verapamil)
2520 -OEChem-10051719203D 71 72 0 1 0 0 0 0 0999 V2000 -3.5831 3.3232 -1.6185 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3283 4.1126 -0.1973 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7276 -0.5555 -0.3884 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0572 2.0788 0.1930 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3804 -3.2136 -0.7030 N 0 0 2 0 0 0 0 0 0 0 0 0 -5.5814 -1.6169 -1.0157 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4326 -1.1420 0.4653 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8232 -1.3518 1.9900 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3501 -2.1978 0.0388 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6371 -1.9031 -1.2976 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8639 0.2851 0.2828 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6593 -3.0096 -1.7043 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2708 -2.7824 2.3370 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9057 -0.3714 2.4800 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6416 -1.3997 -0.3696 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4826 1.1756 -0.5946 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7325 0.6812 0.9959 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4085 -2.1768 -0.8084 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9699 2.4625 -0.7589 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9816 -4.5408 -0.8468 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2197 1.9680 0.8315 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1364 -1.9898 0.5234 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8384 2.8587 -0.0458 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1836 -0.9084 0.4346 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4883 -1.2297 0.0606 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8472 0.4136 0.7264 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4568 -0.2292 -0.0219 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7339 2.8400 -2.3085 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8158 1.4140 0.6442 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1205 1.0928 0.2700 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1697 4.4379 0.5682 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9886 -1.9291 -0.6698 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6314 3.4033 0.5075 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9342 -1.1655 2.6072 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5892 -2.2571 0.8280 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8046 -3.1956 -0.0262 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1195 -0.9410 -1.2659 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3899 -1.8158 -2.0909 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2314 -2.7914 -2.6916 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2513 -3.9270 -1.8244 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4777 -3.5097 2.1410 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5150 -2.8602 3.4026 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1601 -3.0801 1.7728 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0924 -0.5131 3.5506 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8565 -0.5217 1.9587 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6019 0.6708 2.3455 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3575 0.8509 -1.1381 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2257 0.0030 1.6763 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9692 -1.2068 -1.0697 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1184 -2.3997 -1.6170 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2208 -5.3196 -0.7191 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 -4.7284 -0.0763 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4488 -4.6794 -1.8287 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4174 -1.7331 1.3131 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6175 -2.9186 0.8524 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3378 2.2059 1.4161 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6895 -2.2734 -0.1568 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8336 0.6750 1.0175 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0905 3.6553 -2.9469 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5500 2.6013 -1.6179 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4871 2.0049 -2.9731 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4822 2.4177 0.8844 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3753 4.4090 1.6437 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6863 3.8130 0.2905 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0987 5.4709 0.3236 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8437 -2.5575 0.2157 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4114 -2.2817 -1.5315 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0461 -2.0063 -0.9437 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5024 4.0571 0.3944 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3054 3.4857 1.5499 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8721 3.7610 -0.1964 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 28 1 0 0 0 0 2 23 1 0 0 0 0 2 31 1 0 0 0 0 3 27 1 0 0 0 0 3 32 1 0 0 0 0 4 30 1 0 0 0 0 4 33 1 0 0 0 0 5 12 1 0 0 0 0 5 18 1 0 0 0 0 5 20 1 0 0 0 0 6 15 3 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 15 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 8 34 1 0 0 0 0 9 10 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 12 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 16 2 0 0 0 0 11 17 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 16 19 1 0 0 0 0 16 47 1 0 0 0 0 17 21 2 0 0 0 0 17 48 1 0 0 0 0 18 22 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 23 2 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 21 23 1 0 0 0 0 21 56 1 0 0 0 0 22 24 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 25 57 1 0 0 0 0 26 29 2 0 0 0 0 26 58 1 0 0 0 0 27 30 2 0 0 0 0 28 59 1 0 0 0 0 28 60 1 0 0 0 0 28 61 1 0 0 0 0 29 30 1 0 0 0 0 29 62 1 0 0 0 0 31 63 1 0 0 0 0 31 64 1 0 0 0 0 31 65 1 0 0 0 0 32 66 1 0 0 0 0 32 67 1 0 0 0 0 32 68 1 0 0 0 0 33 69 1 0 0 0 0 33 70 1 0 0 0 0 33 71 1 0 0 0 0 M END > <DATABASE_ID> DB00661 > <DATABASE_NAME> drugbank > <ORIGINAL_SOURCE> PUBCHEM > <ORIGINAL_SOURCE_URL> https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/SGTNSNPWRIOYBX-UHFFFAOYSA-N/SDF?record_type=3d > <SMILES> COC1=C(OC)C=C(CCN(C)CCCC(C#N)(C(C)C)C2=CC(OC)=C(OC)C=C2)C=C1 > <INCHI_IDENTIFIER> InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3 > <INCHI_KEY> SGTNSNPWRIOYBX-UHFFFAOYSA-N > <FORMULA> C27H38N2O4 > <MOLECULAR_WEIGHT> 454.6016 > <EXACT_MASS> 454.283157714 > <JCHEM_ACCEPTOR_COUNT> 6 > <JCHEM_AVERAGE_POLARIZABILITY> 51.6951341668482 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 0 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 2-(3,4-dimethoxyphenyl)-5-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}-2-(propan-2-yl)pentanenitrile > <ALOGPS_LOGP> 5.23 > <JCHEM_LOGP> 5.043185821000002 > <ALOGPS_LOGS> -5.06 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 2 > <JCHEM_PHYSIOLOGICAL_CHARGE> 1 > <JCHEM_PKA_STRONGEST_BASIC> 9.67844357225492 > <JCHEM_POLAR_SURFACE_AREA> 63.95 > <JCHEM_REFRACTIVITY> 132.6479 > <JCHEM_ROTATABLE_BOND_COUNT> 13 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 3.94e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> veraβ > <JCHEM_VEBER_RULE> 0 $$$$
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Structure for DB00661 (Verapamil)
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