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 level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	97
0.1-0.2	717
0.2-0.3	3094
0.3-0.4	12321
0.4-0.5	12881
0.5-0.6	1415
0.6-0.7	295
0.7-0.8	69
0.8-0.85	0
0.85-0.9	1
0.9-0.95	0
0.95-1	0

Similar Natural Products

High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
High Similarity	0.8652	NPC468984
Intermediate Similarity	0.7817	NPC300315
Intermediate Similarity	0.7815	NPC13470
Intermediate Similarity	0.7785	NPC322878
Intermediate Similarity	0.7568	NPC89489
Intermediate Similarity	0.7566	NPC145113
Intermediate Similarity	0.7516	NPC105717
Intermediate Similarity	0.7467	NPC263493
Intermediate Similarity	0.7467	NPC269398
Intermediate Similarity	0.7455	NPC318930
Intermediate Similarity	0.7455	NPC317362
Intermediate Similarity	0.7451	NPC329761
Intermediate Similarity	0.7451	NPC225648
Intermediate Similarity	0.7429	NPC200964
Intermediate Similarity	0.7417	NPC161069
Intermediate Similarity	0.7394	NPC6975
Intermediate Similarity	0.7379	NPC473322
Intermediate Similarity	0.7372	NPC162104
Intermediate Similarity	0.7355	NPC283783
Intermediate Similarity	0.7349	NPC317725
Intermediate Similarity	0.7349	NPC326407
Intermediate Similarity	0.7325	NPC286551
Intermediate Similarity	0.732	NPC471680
Intermediate Similarity	0.732	NPC5620
Intermediate Similarity	0.7292	NPC101719
Intermediate Similarity	0.7255	NPC476978
Intermediate Similarity	0.7254	NPC202521
Intermediate Similarity	0.7226	NPC138775
Intermediate Similarity	0.7222	NPC222466
Intermediate Similarity	0.7219	NPC476133
Intermediate Similarity	0.7219	NPC98424
Intermediate Similarity	0.7219	NPC178662
Intermediate Similarity	0.7219	NPC92784
Intermediate Similarity	0.7219	NPC470884
Intermediate Similarity	0.7214	NPC470545
Intermediate Similarity	0.7208	NPC209509
Intermediate Similarity	0.7183	NPC476990
Intermediate Similarity	0.7163	NPC470546
Intermediate Similarity	0.7162	NPC255447
Intermediate Similarity	0.7162	NPC130309
Intermediate Similarity	0.7152	NPC471264
Intermediate Similarity	0.7152	NPC471265
Intermediate Similarity	0.7143	NPC14672
Intermediate Similarity	0.7143	NPC470544
Intermediate Similarity	0.7143	NPC285926
Intermediate Similarity	0.7143	NPC315276
Intermediate Similarity	0.7134	NPC129666
Intermediate Similarity	0.7134	NPC2501
Intermediate Similarity	0.7133	NPC248283
Intermediate Similarity	0.7108	NPC315388
Intermediate Similarity	0.7097	NPC316008
Intermediate Similarity	0.7097	NPC313867
Intermediate Similarity	0.7083	NPC252878
Intermediate Similarity	0.7078	NPC139326
Intermediate Similarity	0.7075	NPC319766
Intermediate Similarity	0.7063	NPC302169
Intermediate Similarity	0.7059	NPC476259
Intermediate Similarity	0.7051	NPC314358
Intermediate Similarity	0.705	NPC35850
Intermediate Similarity	0.705	NPC276949
Intermediate Similarity	0.7039	NPC127741
Intermediate Similarity	0.7034	NPC46427
Intermediate Similarity	0.7032	NPC315283
Intermediate Similarity	0.7032	NPC314388
Intermediate Similarity	0.7021	NPC239357
Intermediate Similarity	0.7014	NPC71684
Intermediate Similarity	0.7006	NPC128237
Intermediate Similarity	0.7006	NPC83790
Intermediate Similarity	0.7	NPC122590
Intermediate Similarity	0.7	NPC33742
Remote Similarity	0.6993	NPC132636
Remote Similarity	0.698	NPC69496
Remote Similarity	0.698	NPC200589
Remote Similarity	0.6968	NPC176226
Remote Similarity	0.6966	NPC84281
Remote Similarity	0.6966	NPC169485
Remote Similarity	0.6966	NPC291027
Remote Similarity	0.6966	NPC317474
Remote Similarity	0.6966	NPC213126
Remote Similarity	0.6962	NPC240848
Remote Similarity	0.6954	NPC287401
Remote Similarity	0.6948	NPC268841
Remote Similarity	0.6948	NPC307357
Remote Similarity	0.6948	NPC46098
Remote Similarity	0.6932	NPC4910
Remote Similarity	0.6928	NPC68865
Remote Similarity	0.6923	NPC52748
Remote Similarity	0.6899	NPC311658
Remote Similarity	0.6899	NPC135121
Remote Similarity	0.6879	NPC315266
Remote Similarity	0.6859	NPC197682
Remote Similarity	0.6842	NPC245836
Remote Similarity	0.6842	NPC233910
Remote Similarity	0.6839	NPC163392
Remote Similarity	0.6839	NPC239762
Remote Similarity	0.6836	NPC329731
Remote Similarity	0.6835	NPC262077
Remote Similarity	0.6829	NPC297145
Remote Similarity	0.6829	NPC197743
Remote Similarity	0.6803	NPC175726
Remote Similarity	0.6803	NPC474082
Remote Similarity	0.68	NPC111428
Remote Similarity	0.6795	NPC469427
Remote Similarity	0.6795	NPC469426
Remote Similarity	0.6795	NPC168113
Remote Similarity	0.6792	NPC16188
Remote Similarity	0.6776	NPC246079
Remote Similarity	0.6772	NPC477217
Remote Similarity	0.6772	NPC201244
Remote Similarity	0.6757	NPC22746
Remote Similarity	0.675	NPC471821
Remote Similarity	0.675	NPC471820
Remote Similarity	0.6738	NPC474584
Remote Similarity	0.6728	NPC233702
Remote Similarity	0.6712	NPC478015
Remote Similarity	0.6712	NPC478014
Remote Similarity	0.6712	NPC80150
Remote Similarity	0.6712	NPC478016
Remote Similarity	0.6707	NPC469903
Remote Similarity	0.6703	NPC184933
Remote Similarity	0.6703	NPC59827
Remote Similarity	0.669	NPC310467
Remote Similarity	0.6667	NPC242159
Remote Similarity	0.6667	NPC313694
Remote Similarity	0.663	NPC477526
Remote Similarity	0.6627	NPC63931
Remote Similarity	0.6621	NPC169328
Remote Similarity	0.6606	NPC473580
Remote Similarity	0.66	NPC47667
Remote Similarity	0.6595	NPC477527
Remote Similarity	0.6593	NPC165538
Remote Similarity	0.6593	NPC12730
Remote Similarity	0.6591	NPC153554
Remote Similarity	0.6585	NPC262166
Remote Similarity	0.6585	NPC202198
Remote Similarity	0.6579	NPC469666
Remote Similarity	0.6575	NPC122427
Remote Similarity	0.6564	NPC475168
Remote Similarity	0.6564	NPC324081
Remote Similarity	0.6564	NPC7817
Remote Similarity	0.6556	NPC477937
Remote Similarity	0.6552	NPC26108
Remote Similarity	0.6549	NPC329011
Remote Similarity	0.6548	NPC469902
Remote Similarity	0.6547	NPC327481
Remote Similarity	0.6534	NPC475421
Remote Similarity	0.6529	NPC472923
Remote Similarity	0.6527	NPC326349
Remote Similarity	0.6527	NPC323336
Remote Similarity	0.6522	NPC106235
Remote Similarity	0.6522	NPC239660
Remote Similarity	0.6522	NPC81026
Remote Similarity	0.6519	NPC322598
Remote Similarity	0.6517	NPC161143
Remote Similarity	0.6494	NPC137627
Remote Similarity	0.649	NPC474847
Remote Similarity	0.6485	NPC261934
Remote Similarity	0.6485	NPC5194
Remote Similarity	0.6484	NPC329961
Remote Similarity	0.6483	NPC188010
Remote Similarity	0.6483	NPC197470
Remote Similarity	0.6479	NPC319579
Remote Similarity	0.6478	NPC476989
Remote Similarity	0.6475	NPC476198
Remote Similarity	0.6463	NPC473491
Remote Similarity	0.646	NPC266741
Remote Similarity	0.6452	NPC246913
Remote Similarity	0.645	NPC469243
Remote Similarity	0.645	NPC475544
Remote Similarity	0.6449	NPC164859
Remote Similarity	0.6446	NPC39431
Remote Similarity	0.6446	NPC470902
Remote Similarity	0.644	NPC246303
Remote Similarity	0.6438	NPC77905
Remote Similarity	0.6433	NPC189116
Remote Similarity	0.6429	NPC324850
Remote Similarity	0.6425	NPC470903
Remote Similarity	0.6425	NPC470112
Remote Similarity	0.6425	NPC167763
Remote Similarity	0.6395	NPC254088
Remote Similarity	0.6395	NPC61004
Remote Similarity	0.6386	NPC473341
Remote Similarity	0.6386	NPC56685
Remote Similarity	0.6379	NPC475204
Remote Similarity	0.6379	NPC196091
Remote Similarity	0.6379	NPC475123
Remote Similarity	0.6376	NPC190663
Remote Similarity	0.6376	NPC27833
Remote Similarity	0.6374	NPC471052
Remote Similarity	0.6374	NPC471051
Remote Similarity	0.6374	NPC471053
Remote Similarity	0.6369	NPC141050
Remote Similarity	0.6364	NPC477462
Remote Similarity	0.6364	NPC258627
Remote Similarity	0.6358	NPC209463
Remote Similarity	0.6358	NPC473502
Remote Similarity	0.6357	NPC67043
Remote Similarity	0.6354	NPC299806
Remote Similarity	0.6353	NPC469901
Remote Similarity	0.6351	NPC220698

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
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