Mrv2104 05272304162D
41 43 0 0 0 0 999 V2000
-0.1866 8.6853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7259 2.9388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5852 7.9630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6383 8.7013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2997 2.2324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3273 3.6611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4609 4.5072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7011 1.7183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1590 7.2567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0645 7.9949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4748 2.2483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5024 3.6770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9208 3.8835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4074 2.1445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2710 4.3512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0774 2.2584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0921 6.5662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7487 2.9866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6659 7.2726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0762 2.9706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6935 5.8439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1107 4.0394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1473 3.7089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2203 2.9480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1197 5.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7604 3.5717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9721 3.7248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8406 4.8190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6212 4.8190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1314 5.8280 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.1613 5.4426 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.8913 4.0394 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.8111 4.9749 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5706 3.4158 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7211 4.4152 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3984 3.0184 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9445 5.1535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4904 4.3512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3708 4.4471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0305 4.9749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3807 5.4426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3 1 2 0 0 0 0
4 1 1 0 0 0 0
5 2 2 0 0 0 0
6 2 1 0 0 0 0
9 3 1 0 0 0 0
10 4 2 0 0 0 0
11 5 1 0 0 0 0
12 6 2 0 0 0 0
13 7 1 0 0 0 0
14 8 1 0 0 0 0
15 7 1 0 0 0 0
16 8 1 0 0 0 0
19 9 2 0 0 0 0
19 10 1 0 0 0 0
19 17 1 0 0 0 0
20 11 2 0 0 0 0
20 12 1 0 0 0 0
20 18 1 0 0 0 0
21 17 1 0 0 0 0
22 13 1 0 0 0 0
23 18 1 0 0 0 0
24 14 1 0 0 0 0
25 21 1 0 0 0 0
26 24 1 0 0 0 0
27 23 1 0 0 0 0
28 22 1 0 0 0 0
30 21 1 0 0 0 0
31 29 2 0 0 0 0
32 29 1 0 0 0 0
33 15 1 0 0 0 0
33 29 1 0 0 0 0
34 22 1 4 0 0 0
34 26 2 0 0 0 0
35 23 1 4 0 0 0
35 25 2 0 0 0 0
36 16 1 0 0 0 0
36 24 1 0 0 0 0
36 27 1 0 0 0 0
37 25 1 0 0 0 0
38 26 1 0 0 0 0
39 27 2 0 0 0 0
40 28 2 0 0 0 0
41 28 1 0 0 0 0
M END
> <DATABASE_ID>
NP0340145
> <DATABASE_NAME>
NP-MRD
> <SMILES>
NC(CC1=CC=CC=C1)C(O)=NC(CC1=CC=CC=C1)C(=O)N1CCCC1C(O)=NC(CCCNC(N)=N)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1/C29H39N7O5/c30-21(17-19-9-3-1-4-10-19)25(37)35-23(18-20-11-5-2-6-12-20)27(39)36-16-8-14-24(36)26(38)34-22(28(40)41)13-7-15-33-29(31)32/h1-6,9-12,21-24H,7-8,13-18,30H2,(H,34,38)(H,35,37)(H,40,41)(H4,31,32,33)
> <INCHI_KEY>
ANAFHSULEWIOPZ-UHFFFAOYNA-N
> <FORMULA>
C29H39N7O5
> <MOLECULAR_WEIGHT>
565.675
> <EXACT_MASS>
565.301267384
> <JCHEM_ACCEPTOR_COUNT>
11
> <JCHEM_ATOM_COUNT>
80
> <JCHEM_AVERAGE_POLARIZABILITY>
60.553653085710664
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
7
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-{[(1-{2-[(2-amino-1-hydroxy-3-phenylpropylidene)amino]-3-phenylpropanoyl}pyrrolidin-2-yl)(hydroxy)methylidene]amino}-5-carbamimidamidopentanoic acid
> <JCHEM_LOGP>
-1.9998232229987787
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
3.736337823249998
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.158928894995735
> <JCHEM_PKA_STRONGEST_BASIC>
12.041937254159194
> <JCHEM_POLAR_SURFACE_AREA>
210.70999999999995
> <JCHEM_REFRACTIVITY>
163.78580000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
14
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
2-{[(1-{2-[(2-amino-1-hydroxy-3-phenylpropylidene)amino]-3-phenylpropanoyl}pyrrolidin-2-yl)(hydroxy)methylidene]amino}-5-carbamimidamidopentanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$