Mrv0541 02231217302D
35 37 0 0 1 0 999 V2000
10.4809 2.6407 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.9408 2.0171 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.1307 2.1730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8606 2.9525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0505 3.1084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5104 2.4848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7805 3.8880 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.9703 4.0439 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.7003 4.8234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8901 4.9793 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
5.6201 5.7589 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8100 5.9148 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2699 5.2912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5399 6.6944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7298 6.8503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4597 7.6298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9998 8.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8100 8.0976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0800 7.3180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8901 7.1621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 7.7857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2404 7.6298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5104 6.8503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9703 6.2266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1602 6.3825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 3.4202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6201 3.5762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7003 2.6407 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1602 2.0171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2404 1.0816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8901 0.6139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2109 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0210 1.0816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6708 0.6139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 6 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
5 7 1 0 0 0 0
8 7 1 1 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
11 10 1 1 0 0 0
11 12 1 0 0 0 0
12 13 1 6 0 0 0
12 14 1 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
14 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
11 25 1 0 0 0 0
20 25 1 0 0 0 0
8 26 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
30 32 2 0 0 0 0
2 33 1 0 0 0 0
33 34 1 0 0 0 0
33 35 2 0 0 0 0
M END
> <DATABASE_ID>
DB04187
> <DATABASE_NAME>
drugbank
> <SMILES>
N[C@@H](CCC(=O)N[C@H](CS[C@H]1[C@H](O)C2=CC=CC=C2C2=CC=CC=C12)C(=O)NCC(O)=O)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C24H27N3O7S/c25-17(24(33)34)9-10-19(28)27-18(23(32)26-11-20(29)30)12-35-22-16-8-4-2-6-14(16)13-5-1-3-7-15(13)21(22)31/h1-8,17-18,21-22,31H,9-12,25H2,(H,26,32)(H,27,28)(H,29,30)(H,33,34)/t17-,18+,21+,22+/m0/s1
> <INCHI_KEY>
InChIKey=JNNIZILNBMPOAC-XHIHJMKYSA-N
> <JCHEM_ACCEPTOR_COUNT>
8
> <JCHEM_AVERAGE_POLARIZABILITY>
49.61221316048404
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_EXACT_MASS>
501.156970923
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_FORMULA>
C24H27N3O7S
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-2-amino-4-{[(1S)-1-[(carboxymethyl)carbamoyl]-2-{[(9R,10R)-10-hydroxy-9,10-dihydrophenanthren-9-yl]sulfanyl}ethyl]carbamoyl}butanoic acid
> <JCHEM_LOGP>
-2.2499523725145023
> <JCHEM_MASS>
501.552
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
3.588414517430117
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8015238215708615
> <JCHEM_PKA_STRONGEST_BASIC>
9.31164501521266
> <JCHEM_POLAR_SURFACE_AREA>
179.05
> <JCHEM_REFRACTIVITY>
127.87739999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
11
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-4-{[(1S)-1-(carboxymethylcarbamoyl)-2-{[(9R,10R)-10-hydroxy-9,10-dihydrophenanthren-9-yl]sulfanyl}ethyl]carbamoyl}butanoic acid
> <JCHEM_VEBER_RULE>
0
> <DRUGBANK_ID>
DB04187
> <DRUG_GROUPS>
experimental
> <GENERIC_NAME>
(9s,10s)-9-(S-Glutathionyl)-10-Hydroxy-9,10-Dihydrophenanthrene
$$$$