Mrv0541 02231217542D          

 35 36  0  0  1  0            999 V2000
   -7.4876   -6.4019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3161   -5.5949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9292   -5.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5315   -5.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9184   -5.8920    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0899   -6.6990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8745   -6.9539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6950   -6.8677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0461   -7.7609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4330   -8.3129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6045   -9.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3891   -9.3748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0022   -8.8228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8307   -8.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5606  -10.1818    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -8.3453  -10.4367    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -6.9476  -10.7338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1338   -5.6370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5207   -6.1891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9622   -4.8301    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5143   -4.2170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1018   -3.5025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2948   -3.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2086   -4.4945    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4941   -4.9070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4941   -5.7320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7796   -4.4945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0652   -4.9070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3507   -4.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6362   -4.9070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0783   -4.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7927   -4.9070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5072   -4.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5072   -3.6695    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2217   -4.9070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
  5 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  1  1  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 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
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
M  CHG  2  15   1  16  -1
M  END
> <DATABASE_ID>
DB04771

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)C[C@H](NC(=O)C1=CC=C(C=C1)[N+]([O-])=O)C(=O)N1CCC[C@H]1C(=O)NCCCCN=C(N)N

> <INCHI_IDENTIFIER>
InChI=1S/C23H35N7O5/c1-15(2)14-18(28-20(31)16-7-9-17(10-8-16)30(34)35)22(33)29-13-5-6-19(29)21(32)26-11-3-4-12-27-23(24)25/h7-10,15,18-19H,3-6,11-14H2,1-2H3,(H,26,32)(H,28,31)(H4,24,25,27)/t18-,19-/m0/s1

> <INCHI_KEY>
FIZYZWLGMGGGBJ-OALUTQOASA-N

> <FORMULA>
C23H35N7O5

> <MOLECULAR_WEIGHT>
489.5679

> <EXACT_MASS>
489.269967265

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9999478398594016

> <JCHEM_AVERAGE_POLARIZABILITY>
51.320122419832245

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-N-{4-[(diaminomethylidene)amino]butyl}-1-[(2S)-4-methyl-2-[(4-nitrophenyl)formamido]pentanoyl]pyrrolidine-2-carboxamide

> <ALOGPS_LOGP>
1.16

> <JCHEM_LOGP>
0.8339186219999991

> <ALOGPS_LOGS>
-4.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.210421303637286

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.732606090930876

> <JCHEM_PKA_STRONGEST_BASIC>
11.28417697624699

> <JCHEM_POLAR_SURFACE_AREA>
186.05

> <JCHEM_REFRACTIVITY>
130.19269999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.09e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04771

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-GUANIDINO-4-(N-NITRO-BENZOYLAMINO-L-LEUCYL-L-PROLYLAMINO)BUTANE

$$$$