Mrv1909 11191923212D          

 33 36  0  0  0  0            999 V2000
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   -4.2241   -4.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6568   -1.7918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7836    1.8683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5959    2.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB07521

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(CC\N=C2/NC[C@]([H])(Cl)N(CCNCC3=CSC4=CC=C(Cl)C=C34)C2O)CCCCN1

> <INCHI_IDENTIFIER>
InChI=1S/C22H31Cl2N5OS/c23-16-4-5-19-18(11-16)15(14-31-19)12-25-9-10-29-20(24)13-28-21(22(29)30)27-8-6-17-3-1-2-7-26-17/h4-5,11,14,17,20,22,25-26,30H,1-3,6-10,12-13H2,(H,27,28)/t17-,20-,22?/m1/s1

> <INCHI_KEY>
YHTGPUXGIBWHPN-IKQMYLSPSA-N

> <FORMULA>
C22H31Cl2N5OS

> <MOLECULAR_WEIGHT>
484.485

> <EXACT_MASS>
483.162636743

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
52.14574542119236

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3Z,6S)-6-chloro-1-(2-{[(5-chloro-1-benzothiophen-3-yl)methyl]amino}ethyl)-3-({2-[(2R)-piperidin-2-yl]ethyl}imino)piperazin-2-ol

> <ALOGPS_LOGP>
2.69

> <JCHEM_LOGP>
3.117159046571764

> <ALOGPS_LOGS>
-5.10

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
3

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.20974871612767

> <JCHEM_PKA_STRONGEST_BASIC>
10.42394919632177

> <JCHEM_POLAR_SURFACE_AREA>
71.92

> <JCHEM_REFRACTIVITY>
128.4262

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.86e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2lambda5-triaz-1-en-2-yn-1-ide hydrate diiron

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07521

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(3Z,6S)-6-Chloro-1-(2-{[(5-chloro-1-benzothiophen-3-yl)methyl]amino}ethyl)-3-({2-[(2R)-2-piperidinyl]ethyl}imino)-2-piperazinol

> <SYNONYMS>
(3S)-3-Chloro-4-[2-[(5-chloro-1-benzothiophen-3-yl)methylamino]ethyl]-6-[2-[(2R)-piperidin-2-yl]ethylamino]-3,5-dihydro-2H-pyrazin-5-ol

$$$$