Mrv0541 08131209272D          

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    0.5401    3.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3207    1.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8313    4.6123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7004    2.8973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3714    1.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6709    2.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2700    2.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5401    1.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8903    2.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9705    1.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1604    1.3382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2405    2.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9115    5.5478    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4811    2.8973    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5908    1.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5612    3.8327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1815    1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6203    1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0507    2.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0212    2.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7216    5.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3714    6.1714    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8313    2.4296    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7511    3.6768    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4516    2.7414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4009    1.9618    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.4516    4.9241    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2110    2.1177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5106    3.0532    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
M2MDB000958

> <DATABASE_NAME>
M2MDB

> <SMILES>
[H][C@](N)(CCC(O)=N[C@@]([H])(CSC1([H])C=CC2=C3C=CC4=CC=CC5=C4C3=C(C=C5)C=C2C1([H])O)C(O)=NCC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H29N3O7S/c31-21(30(39)40)9-11-24(34)33-22(29(38)32-13-25(35)36)14-41-23-10-8-18-19-7-6-16-3-1-2-15-4-5-17(27(19)26(15)16)12-20(18)28(23)37/h1-8,10,12,21-23,28,37H,9,11,13-14,31H2,(H,32,38)(H,33,34)(H,35,36)(H,39,40)/t21-,22-,23?,28?/m0/s1

> <INCHI_KEY>
GODDWIDSELPRPA-QMIJOYDGSA-N

> <FORMULA>
C30H29N3O7S

> <MOLECULAR_WEIGHT>
575.632

> <EXACT_MASS>
575.172620987

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
59.37784323838076

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-4-{[(1R)-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-({6-hydroxypentacyclo[10.6.2.0²,⁷.0⁹,¹⁹.0¹⁶,²⁰]icosa-1,3,7,9(19),10,12(20),13,15,17-nonaen-5-yl}sulfanyl)ethyl]-C-hydroxycarbonimidoyl}butanoic acid

> <ALOGPS_LOGP>
0.06

> <JCHEM_LOGP>
0.6500919563170785

> <ALOGPS_LOGS>
-5.41

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.6249847818789416

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9988333995179182

> <JCHEM_PKA_STRONGEST_BASIC>
9.539184188617444

> <JCHEM_POLAR_SURFACE_AREA>
186.02999999999997

> <JCHEM_REFRACTIVITY>
154.76780000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.23e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-4-{[(1R)-1-(carboxymethyl-C-hydroxycarbonimidoyl)-2-({6-hydroxypentacyclo[10.6.2.0²,⁷.0⁹,¹⁹.0¹⁶,²⁰]icosa-1,3,7,9(19),10,12(20),13,15,17-nonaen-5-yl}sulfanyl)ethyl]-C-hydroxycarbonimidoyl}butanoic acid

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB20110

> <GENERIC_NAME>
7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene

$$$$