三维结构对乙酰半胱氨酸(DB06151)

12035 oechem - 10051720493 d 19 18 0 1 0 0 0 0 0999 V2000型-1.4080 2.1982 -1.0440年代0 0 0 0 0 0 0 0 0 0 0 0 -1.3703 -1.5653 -0.9730 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6361 -0.8563 0.7693 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3902 0.1470 1.2616 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7320 -0.1767 -0.3405 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4109 0.0695 0.5030 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7835 1.5538 0.5436 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5910 -0.8129 0.1315 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0401 -0.1164 0.1142 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0374 -0.4408 -0.9656 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1235 -0.2376 1.5171 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0842 2.1575 0.8301 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5662 1.7234 1.2907 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5623 -0.3930 -1.3188 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0468 -0.2028 -0.6189 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9812 -1.5059 -1.2063 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8275 0.1477 -1.8634 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5265 1.4597 -1.0877 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1411 -2.1315 -1.1912 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 18 1 0 0 0 0 2 8 1 0 0 0 0 2 19 1 0 0 0 0 3 8 2 0 0 0 0 4 9 2 0 0 0 0 5 6 1 0 0 0 0 5 1 9 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 9 10 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 M结束> < DATABASE_ID > DB06151 > < DATABASE_NAME > drugbank > < ORIGINAL_SOURCE > PUBCHEM > < ORIGINAL_SOURCE_URL > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/PWKSKIMOESPYIA-BYPYZUCNSA-N/SDF?record_type = 3 d > <笑> CC (= O) N [C@@H] (CS) C (O) = O > < INCHI_IDENTIFIER > InChI = 1 s / C5H9NO3S c1-3 (7) 6 - 4 (2 - 10) 5 (8) 9 / h4, 10 H, 2 h2、h3, (H、6、7) (H, 8, 9) / t4 - / mo / s1 > < INCHI_KEY > PWKSKIMOESPYIA-BYPYZUCNSA-N > <公式> C5H9NO3S > < MOLECULAR_WEIGHT > 163.195 > < EXACT_MASS > 163.030313849 > < JCHEM_ACCEPTOR_COUNT > 3 > < JCHEM_ATOM_COUNT > 19 > < JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE > -1.0002349603993204 > < JCHEM_AVERAGE_POLARIZABILITY > 15.339275209613305 > < JCHEM_BIOAVAILABILITY > 1 > < JCHEM_DONOR_COUNT > 3 > < JCHEM_FORMAL_CHARGE > 0 > < JCHEM_GHOSE_FILTER > 0 > < JCHEM_IUPAC > (2 r) 2-acetamido-3-sulfanylpropanoic酸> < ALOGPS_LOGP > -0.03 > < JCHEM_LOGP > -0.7113127423333335 > < ALOGPS_LOGS > -1.51 > < JCHEM_MDDR_LIKE_RULE > 0 > < JCHEM_NEUTRAL_CHARGE > 1 > < JCHEM_NUMBER_OF_RINGS > 0 > < JCHEM_PHYSIOLOGICAL_CHARGE > 1 > < JCHEM_PKA > 10.049469514327951 > < JCHEM_PKA_STRONGEST_ACIDIC > 3.8175772994337542 > < JCHEM_PKA_STRONGEST_BASIC > -1.9961464741729806 > < JCHEM_POLAR_SURFACE_AREA > 66.39999999999999 > < JCHEM_REFRACTIVITY > 37.6674 > < JCHEM_ROTATABLE_BOND_COUNT > 3 > < JCHEM_RULE_OF_FIVE > 1 > < ALOGPS_SOLUBILITY > 5.09 e + 00 g / l > < JCHEM_TRADITIONAL_IUPAC >生物素> < JCHEM_VEBER_RULE > 0 $ $ $ $

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