NPASS drugs

Drug Information

Drug ID:	NPD3207
Drug Name:	Tobramycin Sulfate
Molecular Formula:	C18H37N5O9.H2O4S
Canonical SMILES:	OS(=O)(=O)O.NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@H]([C@@H]([C@H]2O)O[C@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)N)O)N)[C@@H](C[C@@H]1O)N
Standard InCHI:	"InChI=1S/C18H37N5O9.H2O4S/c19-3-9-8(25)2-7(22)17(29-9)31-15-5(20)1-6(21)16(14(15)28)32-18-13(27)11(23)12(26)10(4-24)30-18;1-5(2,3)4/h5-18,24-28H,1-4,19-23H2;(H2,1,2,3,4)/t5-,6+,7+,8-,9+,10+,11-,12+,13+,14-,15+,16-,17+,18+;/m0./s1"
Standard InCHIKey:	ZEUUPKVZFKBXPW-TWDWGCDDSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD3207

Similarity is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	129928
0.1-0.2	80408
0.2-0.3	1291
0.3-0.4	82
0.4-0.5	12
0.5-0.6	10
0.6-0.7	6
0.7-0.8	1
0.8-0.85	0
0.85-0.9	0
0.9-0.95	2
0.95-1	0

Similar Natural Products

High Similarity: Tc>=0.85; Intermediate Similarity: 0.7 <= Tc < 0.85; Remote Similarity: 0.5 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
High Similarity	0.9057	NPC314408
High Similarity	0.9057	NPC611979
Intermediate Similarity	0.7377	NPC607776
Remote Similarity	0.6774	NPC477060
Remote Similarity	0.6774	NPC506438
Remote Similarity	0.6774	NPC608466
Remote Similarity	0.6769	NPC507103
Remote Similarity	0.6557	NPC552868
Remote Similarity	0.6557	NPC611754
Remote Similarity	0.5968	NPC43850
Remote Similarity	0.5968	NPC485811
Remote Similarity	0.5968	NPC505645
Remote Similarity	0.5968	NPC599806
Remote Similarity	0.5806	NPC509178
Remote Similarity	0.5806	NPC539096
Remote Similarity	0.5806	NPC581607
Remote Similarity	0.5072	NPC594692
Remote Similarity	0.5068	NPC487424
Remote Similarity	0.5068	NPC606748

Drug Structure

NPD3207 OpenBabel08211702562D 54 55 0 0 1 0 0 0 0 0999 V2000 4.7435 -6.8700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8358 -4.9100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9870 -7.3600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7435 -1.9700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5922 -6.3800 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8948 -6.3800 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.9870 -4.4200 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.8358 -5.8900 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.9870 -6.3800 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8948 -2.4600 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1974 -2.4600 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0461 -1.9700 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1974 -3.4400 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7435 -4.9100 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5922 -5.4000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8948 -5.4000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.1383 -4.9100 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0461 -3.9300 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.8358 -7.8500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4409 -6.8700 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0461 -6.8700 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9870 -3.4400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3487 -1.9700 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7435 -0.9900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6845 -6.3800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0461 -0.9900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3487 -3.9300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7435 -3.9300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1383 -5.8900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8948 -3.4400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2896 -4.4200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0461 -4.9100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0332 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0332 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0332 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0332 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0332 -2.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 10.6845 -7.3600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8358 -8.8300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2896 -6.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4409 -7.8500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0461 -7.8500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1974 -6.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1383 -2.9500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8358 -2.9500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -2.4600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3487 -0.9900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5922 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5332 -5.8900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8948 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -3.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5922 -3.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8992 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5332 -1.1340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 3 19 1 0 0 0 0 4 24 1 0 0 0 0 5 15 1 0 0 0 0 5 20 1 1 0 0 0 6 16 1 0 0 0 0 6 21 1 1 0 0 0 7 17 1 0 0 0 0 7 22 1 6 0 0 0 8 9 1 0 0 0 0 8 25 1 6 0 0 0 9 3 1 1 0 0 0 9 29 1 0 0 0 0 10 4 1 1 0 0 0 10 12 1 0 0 0 0 10 30 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 23 1 1 0 0 0 12 26 1 6 0 0 0 13 18 1 0 0 0 0 13 27 1 6 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 28 1 1 0 0 0 15 31 1 6 0 0 0 16 32 1 6 0 0 0 17 29 1 0 0 0 0 17 31 1 6 0 0 0 18 30 1 0 0 0 0 18 32 1 6 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 33 37 1 0 0 0 0 33 53 1 0 0 0 0 34 37 1 0 0 0 0 34 54 1 0 0 0 0 35 37 2 0 0 0 0 36 37 2 0 0 0 0 M END $$$$

External Identifiers

TTD
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	0
ChEBI
CAS Number

Drug Properties

Molecular Weight	467.26
ALogP	-7.5606
MLogP	1.9
XLogP	-5.381
HDA	14
HBD	10
Rotatable Bonds	16
TPSA	268.17
RO5 Violation	2