NPASS drugs

Drug Information

Drug ID:	NPD39
Drug Name:	Omega-3-Carboxylic Acids
Molecular Formula:	2C22H34O2.C22H32O2.C21H32O2.C20H32O2.C20H30O2.C18H32O2.2C18H30O2
Canonical SMILES:	CCCCC/C=CC/C=CCCCCCCCC(=O)O.CCCCC/C=CC/C=CC/C=CCCCCC(=O)O.CC/C=CC/C=CC/C=CCCCCCCCC(=O)O.CC/C=CC/C=CC/C=CC/C=CCCCCCCC(=O)O.CC/C=CC/C=CC/C=CC/C=CC/C=CCCCC(=O)O.CC/C=CC/C=CC/C=CC/C=CC/C=CCCCCC(=O)O.CCCCC/C=CC/C=CC/C=CC/C=CC/C=CCCC(=O)O.CC/C=CC/C=CC/C=CC/C=CC/C=CCCCCCC(=O)O.CC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CCCC(=O)O
Standard InCHI:	InChI=1S/2C22H34O2.C22H32O2.C21H32O2.C20H32O2.C20H30O2.C18H32O2.2C18H30O2/c31-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23;21-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22;3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13,15-16,18-19H,2-5,8,11,14,17,20-21H2,1H3,(H,23,24);3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-21H2,1H3,(H,23,24);3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-21H2,1H3,(H,23,24);3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-20H2,1H3,(H,22,23);3-4,6-7,9-10,12-13H,2,5,8,11,14-19H2,1H3,(H,21,22);3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-19H2,1H3,(H,21,22);6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20);6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20);3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-,13-12-,16-15-,19-18-;4-3-,7-6-,10-9-,13-12-,16-15-;4-3-,7-6-,10-9-,13-12-,16-15-,19-18-;4-3-,7-6-,10-9-,13-12-,16-15-;4-3-,7-6-,10-9-,13-12-;4-3-,7-6-,10-9-,13-12-,16-15-;7-6-,10-9-;7-6-,10-9-,13-12-;4-3-,7-6-,10-9-
Standard InCHIKey:	QIQSYARFOIKJJR-LUTWCBITSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD39

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	42
0.1-0.2	2338
0.2-0.3	14020
0.3-0.4	8087
0.4-0.5	4694
0.5-0.6	1320
0.6-0.7	272
0.7-0.8	82
0.8-0.85	24
0.85-0.9	7
0.9-0.95	2
0.95-1	2

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	0.9545	NPC91495
High Similarity	0.9524	NPC270796
High Similarity	0.913	NPC59051
High Similarity	0.9091	NPC117572
High Similarity	0.8913	NPC5413
High Similarity	0.8913	NPC149821
High Similarity	0.875	NPC92114
High Similarity	0.8696	NPC207292
High Similarity	0.8571	NPC321062
High Similarity	0.8571	NPC70387
High Similarity	0.8542	NPC48162
Intermediate Similarity	0.84	NPC25417
Intermediate Similarity	0.84	NPC6095
Intermediate Similarity	0.84	NPC88966
Intermediate Similarity	0.84	NPC87564
Intermediate Similarity	0.84	NPC85813
Intermediate Similarity	0.84	NPC281972
Intermediate Similarity	0.84	NPC424
Intermediate Similarity	0.84	NPC32467
Intermediate Similarity	0.84	NPC154245
Intermediate Similarity	0.84	NPC290563
Intermediate Similarity	0.84	NPC261831
Intermediate Similarity	0.82	NPC36061
Intermediate Similarity	0.82	NPC1813
Intermediate Similarity	0.82	NPC139029
Intermediate Similarity	0.82	NPC294548
Intermediate Similarity	0.8163	NPC284212
Intermediate Similarity	0.8163	NPC28205
Intermediate Similarity	0.8163	NPC178586
Intermediate Similarity	0.8085	NPC42304
Intermediate Similarity	0.8077	NPC18951
Intermediate Similarity	0.8077	NPC477201
Intermediate Similarity	0.8039	NPC322461
Intermediate Similarity	0.8	NPC281245
Intermediate Similarity	0.8	NPC129458
Intermediate Similarity	0.7925	NPC323597
Intermediate Similarity	0.7925	NPC323436
Intermediate Similarity	0.7925	NPC211752
Intermediate Similarity	0.7925	NPC323498
Intermediate Similarity	0.7885	NPC473863
Intermediate Similarity	0.7885	NPC274290
Intermediate Similarity	0.7843	NPC10081
Intermediate Similarity	0.7843	NPC225066
Intermediate Similarity	0.78	NPC262968
Intermediate Similarity	0.7736	NPC187777
Intermediate Similarity	0.7736	NPC327388
Intermediate Similarity	0.7736	NPC179764
Intermediate Similarity	0.7736	NPC325977
Intermediate Similarity	0.7692	NPC137538
Intermediate Similarity	0.7647	NPC477779
Intermediate Similarity	0.7647	NPC303765
Intermediate Similarity	0.7636	NPC329249
Intermediate Similarity	0.7636	NPC106851
Intermediate Similarity	0.7636	NPC274927
Intermediate Similarity	0.76	NPC224227
Intermediate Similarity	0.7593	NPC225929
Intermediate Similarity	0.7547	NPC45626
Intermediate Similarity	0.7547	NPC52264
Intermediate Similarity	0.7547	NPC54766
Intermediate Similarity	0.75	NPC81896
Intermediate Similarity	0.75	NPC328311
Intermediate Similarity	0.75	NPC139545
Intermediate Similarity	0.75	NPC243532
Intermediate Similarity	0.75	NPC309606
Intermediate Similarity	0.75	NPC327112
Intermediate Similarity	0.75	NPC321919
Intermediate Similarity	0.75	NPC39633
Intermediate Similarity	0.7455	NPC329819
Intermediate Similarity	0.7451	NPC477777
Intermediate Similarity	0.7368	NPC328776
Intermediate Similarity	0.7368	NPC201939
Intermediate Similarity	0.7368	NPC321838
Intermediate Similarity	0.7368	NPC320305
Intermediate Similarity	0.7347	NPC308331
Intermediate Similarity	0.7321	NPC322002
Intermediate Similarity	0.7321	NPC322186
Intermediate Similarity	0.7321	NPC329550
Intermediate Similarity	0.7273	NPC283502
Intermediate Similarity	0.7222	NPC223677
Intermediate Similarity	0.7222	NPC200845
Intermediate Similarity	0.7222	NPC228473
Intermediate Similarity	0.7222	NPC10316
Intermediate Similarity	0.7222	NPC128061
Intermediate Similarity	0.7222	NPC28779
Intermediate Similarity	0.72	NPC180534
Intermediate Similarity	0.7193	NPC174447
Intermediate Similarity	0.7193	NPC122521
Intermediate Similarity	0.7193	NPC235242
Intermediate Similarity	0.7193	NPC251042
Intermediate Similarity	0.717	NPC284224
Intermediate Similarity	0.7143	NPC267817
Intermediate Similarity	0.7143	NPC325734
Intermediate Similarity	0.7119	NPC328089
Intermediate Similarity	0.7119	NPC68343
Intermediate Similarity	0.7119	NPC476658
Intermediate Similarity	0.7115	NPC477458
Intermediate Similarity	0.7111	NPC155880
Intermediate Similarity	0.7111	NPC92863
Intermediate Similarity	0.7069	NPC40082
Intermediate Similarity	0.7069	NPC174560
Intermediate Similarity	0.7069	NPC125312
Intermediate Similarity	0.7059	NPC207815
Intermediate Similarity	0.7059	NPC163345
Intermediate Similarity	0.7037	NPC474127
Intermediate Similarity	0.7037	NPC87394
Intermediate Similarity	0.7018	NPC318306
Intermediate Similarity	0.7	NPC255863
Intermediate Similarity	0.7	NPC326268
Intermediate Similarity	0.7	NPC476657
Intermediate Similarity	0.7	NPC318420
Intermediate Similarity	0.7	NPC136164
Intermediate Similarity	0.7	NPC476655
Intermediate Similarity	0.7	NPC317881
Intermediate Similarity	0.7	NPC245947
Intermediate Similarity	0.7	NPC476654
Intermediate Similarity	0.7	NPC320642
Intermediate Similarity	0.7	NPC323045
Remote Similarity	0.6981	NPC18357
Remote Similarity	0.6949	NPC322457
Remote Similarity	0.6939	NPC6963
Remote Similarity	0.6939	NPC304079
Remote Similarity	0.6923	NPC225974
Remote Similarity	0.6909	NPC67367
Remote Similarity	0.6909	NPC474672
Remote Similarity	0.6909	NPC477984
Remote Similarity	0.6885	NPC476659
Remote Similarity	0.6885	NPC476656
Remote Similarity	0.6852	NPC71761
Remote Similarity	0.6852	NPC217188
Remote Similarity	0.6842	NPC254095
Remote Similarity	0.6842	NPC471619
Remote Similarity	0.6842	NPC34416
Remote Similarity	0.6833	NPC470320
Remote Similarity	0.6809	NPC123357
Remote Similarity	0.68	NPC76976
Remote Similarity	0.6792	NPC470412
Remote Similarity	0.6792	NPC470410
Remote Similarity	0.6792	NPC43053
Remote Similarity	0.6786	NPC472808
Remote Similarity	0.6786	NPC324224
Remote Similarity	0.678	NPC113293
Remote Similarity	0.6774	NPC478100
Remote Similarity	0.6774	NPC478097
Remote Similarity	0.6774	NPC127091
Remote Similarity	0.6774	NPC271921
Remote Similarity	0.6774	NPC99619
Remote Similarity	0.6774	NPC22101
Remote Similarity	0.6774	NPC49863
Remote Similarity	0.6774	NPC330426
Remote Similarity	0.6774	NPC104537
Remote Similarity	0.6774	NPC148192
Remote Similarity	0.6774	NPC26500
Remote Similarity	0.6739	NPC180840
Remote Similarity	0.6739	NPC34873
Remote Similarity	0.6739	NPC40434
Remote Similarity	0.6731	NPC135698
Remote Similarity	0.6731	NPC267110
Remote Similarity	0.6727	NPC300121
Remote Similarity	0.6724	NPC222852
Remote Similarity	0.6667	NPC216407
Remote Similarity	0.6667	NPC170167
Remote Similarity	0.6667	NPC472445
Remote Similarity	0.6667	NPC44363
Remote Similarity	0.6667	NPC293437
Remote Similarity	0.6667	NPC249850
Remote Similarity	0.6667	NPC324981
Remote Similarity	0.6667	NPC221250
Remote Similarity	0.6667	NPC477776
Remote Similarity	0.6667	NPC110234
Remote Similarity	0.6667	NPC44542
Remote Similarity	0.6667	NPC151919
Remote Similarity	0.6667	NPC163751
Remote Similarity	0.6667	NPC473559
Remote Similarity	0.6667	NPC273508
Remote Similarity	0.6667	NPC48218
Remote Similarity	0.6667	NPC316674
Remote Similarity	0.6667	NPC87137
Remote Similarity	0.6667	NPC209327
Remote Similarity	0.6667	NPC141481
Remote Similarity	0.6613	NPC478101
Remote Similarity	0.6613	NPC328653
Remote Similarity	0.661	NPC143857
Remote Similarity	0.661	NPC229252
Remote Similarity	0.6607	NPC474513
Remote Similarity	0.6607	NPC146551
Remote Similarity	0.6607	NPC152668
Remote Similarity	0.6607	NPC470963
Remote Similarity	0.6604	NPC288381
Remote Similarity	0.6604	NPC20934
Remote Similarity	0.6604	NPC27264
Remote Similarity	0.66	NPC108195
Remote Similarity	0.6562	NPC317583
Remote Similarity	0.6562	NPC470436
Remote Similarity	0.6557	NPC226592
Remote Similarity	0.6552	NPC469373
Remote Similarity	0.6552	NPC223679
Remote Similarity	0.6552	NPC474084
Remote Similarity	0.6545	NPC61177
Remote Similarity	0.6538	NPC216130
Remote Similarity	0.6531	NPC187922

Drug Structure

NPD39 OpenBabel08201723032D 208199 0 0 0 0 0 0 0 0999 V2000 33.8109 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6769 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.5429 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.4090 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.2750 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.1410 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.1410 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.0070 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.0070 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.8731 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.7391 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.6051 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.4711 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.4711 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.3372 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.3372 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.4711 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.4711 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.6051 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.7391 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.8731 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.0070 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.0070 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.1410 -5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.5526 -17.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5526 -18.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6865 -19.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8205 -18.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9545 -19.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0885 -18.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2224 -19.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3564 -18.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4904 -19.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6244 -18.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7583 -19.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8923 -18.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0263 -19.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1603 -18.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -19.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -18.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -19.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -18.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -19.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -18.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -19.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -18.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -17.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -19.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.8109 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8109 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9449 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0788 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2128 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3468 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4808 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6147 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7487 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8827 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0167 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1506 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2846 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4186 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5526 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6865 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8205 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9545 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0885 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2224 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3564 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4904 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4904 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6244 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7583 -15.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8923 -15.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0263 -15.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0263 -14.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1603 -13.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1603 -12.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -12.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -11.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -9.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9545 -21.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9545 -20.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0885 -20.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2224 -20.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3564 -20.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4904 -20.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6244 -20.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7583 -20.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8923 -20.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0263 -20.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1603 -20.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -20.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -20.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -20.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -20.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -20.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -20.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -20.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -20.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -20.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -20.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -21.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.0070 -27.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.0070 -26.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.1410 -25.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.2750 -26.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.4090 -25.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5429 -26.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6769 -25.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8109 -26.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9449 -25.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0788 -26.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2128 -25.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3468 -26.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4808 -25.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6147 -26.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7487 -25.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8827 -26.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0167 -25.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1506 -26.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2846 -25.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4186 -26.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5526 -25.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.4186 -27.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.2750 -19.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.2750 -18.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.4090 -17.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5429 -18.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6769 -17.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8109 -18.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9449 -17.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0788 -18.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2128 -17.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3468 -18.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4808 -17.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6147 -18.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7487 -17.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8827 -18.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0167 -17.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1506 -18.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2846 -17.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4186 -18.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5526 -17.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.4186 -19.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.2224 -25.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2224 -24.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3564 -24.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4904 -24.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6244 -24.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7583 -24.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8923 -24.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0263 -24.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1603 -24.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -24.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -24.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -24.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -24.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -24.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -24.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -24.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -24.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -24.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -24.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -25.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.2750 -23.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.2750 -22.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.4090 -21.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5429 -22.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6769 -21.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8109 -22.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9449 -21.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0788 -22.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2128 -21.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3468 -22.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4808 -21.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6147 -22.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7487 -21.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8827 -22.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0167 -21.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1506 -22.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2846 -21.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4186 -22.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5526 -21.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.4186 -23.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 37.2750 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -18.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7583 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -22.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.5526 -27.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.5526 -19.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -26.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.5526 -23.5000 0.0000 H 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 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24200 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 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0 164165 1 0 0 0 0 165166 2 0 0 0 0 166167 1 0 0 0 0 167168 1 0 0 0 0 168169 2 0 0 0 0 169170 1 0 0 0 0 170171 1 0 0 0 0 171172 2 0 0 0 0 172173 1 0 0 0 0 173174 1 0 0 0 0 174175 1 0 0 0 0 175176 1 0 0 0 0 176177 1 0 0 0 0 177178 2 0 0 0 0 177179 1 0 0 0 0 179207 1 0 0 0 0 180181 1 0 0 0 0 181182 1 0 0 0 0 182183 2 0 0 0 0 183184 1 0 0 0 0 184185 1 0 0 0 0 185186 2 0 0 0 0 186187 1 0 0 0 0 187188 1 0 0 0 0 188189 2 0 0 0 0 189190 1 0 0 0 0 190191 1 0 0 0 0 191192 1 0 0 0 0 192193 1 0 0 0 0 193194 1 0 0 0 0 194195 1 0 0 0 0 195196 1 0 0 0 0 196197 1 0 0 0 0 197198 2 0 0 0 0 197199 1 0 0 0 0 199208 1 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	330.26
ALogP	2.0821
MLogP	3.66
XLogP	9.16
HDA	2
HBD	1
Rotatable Bonds	17
TPSA	37.3
RO5 Violation	2