Mrv0541 08131209262D          

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    4.3207   -1.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8101    5.8791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5401    5.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7004    0.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2405    4.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0802    2.2932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5401   -1.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2405   -0.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9705   -0.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1604   -1.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2700   -0.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8903    0.2664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2700    6.5028    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3502    3.0728    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0802    4.4760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5106    4.9437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8101   -0.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1604    3.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5401    7.2823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5401    6.3469    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4304    4.0082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8101    3.6964    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9705    5.5673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0802    6.6587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8903    2.4491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1604    1.0459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  7  3  1  0  0  0  0
  9  8  2  0  0  0  0
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M  END
> <DATABASE_ID>
M2MDB000944

> <DATABASE_NAME>
M2MDB

> <SMILES>
[H][C@](N)(CCC(O)=N[C@@]([H])(CSC1([H])C2=CC3=CC=CC=C3C3=C2C2=C(C=CC=C2C1([H])O)C=C3)C(O)=NCC(O)=O)C(O)=O

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

> <INCHI_KEY>
PZXCOGFLSNREMF-SUZCJKPRSA-N

> <FORMULA>
C30H29N3O7S

> <MOLECULAR_WEIGHT>
575.632

> <EXACT_MASS>
575.172620987

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
59.660909583507426

> <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-({11-hydroxypentacyclo[10.6.2.0²,⁷.0⁹,¹⁹.0¹⁶,²⁰]icosa-1(19),2,4,6,8,12,14,16(20),17-nonaen-10-yl}sulfanyl)ethyl]-C-hydroxycarbonimidoyl}butanoic acid

> <ALOGPS_LOGP>
0.19

> <JCHEM_LOGP>
0.6844928683779645

> <ALOGPS_LOGS>
-5.23

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.600276088087563

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.0729404761915062

> <JCHEM_PKA_STRONGEST_BASIC>
9.539939450172064

> <JCHEM_POLAR_SURFACE_AREA>
186.02999999999997

> <JCHEM_REFRACTIVITY>
153.13520000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.42e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-4-{[(1R)-1-(carboxymethyl-C-hydroxycarbonimidoyl)-2-({11-hydroxypentacyclo[10.6.2.0²,⁷.0⁹,¹⁹.0¹⁶,²⁰]icosa-1(19),2,4,6,8,12,14,16(20),17-nonaen-10-yl}sulfanyl)ethyl]-C-hydroxycarbonimidoyl}butanoic acid

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB20096

> <GENERIC_NAME>
4,5-Dihydro-4-hydroxy-5-S-glutathionyl-benzo[a]pyrene

$$$$