NPASS drugs

Drug Information

Drug ID:	NPD2436
Drug Name:	Carbenicillin Disodium
Molecular Formula:	C17H18N2O6S.2Na
Canonical SMILES:	[O-]C(=N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)O)(C)C)C(c1ccccc1)C(=O)[O-].[Na+].[Na+]
Standard InCHI:	"InChI=1S/C17H18N2O6S.2Na/c1-17(2)11(16(24)25)19-13(21)10(14(19)26-17)18-12(20)9(15(22)23)8-6-4-3-5-7-8;;/h3-7,9-11,14H,1-2H3,(H,18,20)(H,22,23)(H,24,25);;/q;2*+1/p-2/t9?,10-,11+,14-;;/m1../s1"
Standard InCHIKey:	RTYJTGSCYUUYAL-YCAHSCEMSA-L
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD2436

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	83499
0.1-0.2	125481
0.2-0.3	2722
0.3-0.4	23
0.4-0.5	8
0.5-0.6	4
0.6-0.7	0
0.7-0.8	3
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
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
Intermediate Similarity	0.7	NPC485035
Intermediate Similarity	0.7	NPC330588
Intermediate Similarity	0.7	NPC469134
Remote Similarity	0.5909	NPC468984
Remote Similarity	0.5846	NPC90478
Remote Similarity	0.5286	NPC487966
Remote Similarity	0.507	NPC206980

Drug Structure

NPD2436 OpenBabel08211702172D 29 29 0 0 1 0 0 0 0 0999 V2000 0.5000 -3.5032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -2.5032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1828 -3.8822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4757 -3.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9240 -4.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5098 -3.4339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9580 -5.1069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2509 -4.3998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2850 -4.6586 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.9049 -3.5032 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9538 -2.1942 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5779 -3.9515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9049 -2.5032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9049 -3.5032 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0262 -5.6245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6448 -1.2431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -3.0032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6120 -4.2103 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9049 -2.5032 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8367 -2.9856 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.6120 -1.7961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7333 -6.3316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0603 -5.8834 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.6666 -1.0352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3139 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9538 -3.8122 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7590 -2.2517 0.0000 Na 0 3 0 0 0 15 0 0 0 0 0 0 10.1828 -0.5000 0.0000 Na 0 3 0 0 0 15 0 0 0 0 0 0 3.2921 -0.7079 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 17 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 2 0 0 0 0 6 8 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 12 1 0 0 0 0 9 15 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 10 18 1 1 0 0 0 11 16 1 6 0 0 0 11 17 1 0 0 0 0 11 19 1 0 0 0 0 12 18 2 3 0 0 0 12 20 1 0 0 0 0 13 19 1 0 0 0 0 13 21 2 0 0 0 0 14 19 1 0 0 0 0 14 26 1 1 0 0 0 15 22 2 0 0 0 0 15 23 1 0 0 0 0 16 24 2 0 0 0 0 16 25 1 0 0 0 0 17 26 1 0 0 0 0 25 29 1 0 0 0 0 M CHG 4 20 -1 23 -1 27 1 28 1 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	376.07
ALogP	-1.6936
MLogP	2.34
XLogP	1.555
HDA	8
HBD	1
Rotatable Bonds	10
TPSA	158.46
RO5 Violation	0