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:	Phase 4
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD39

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	162318
0.1-0.2	42186
0.2-0.3	5118
0.3-0.4	1142
0.4-0.5	455
0.5-0.6	0
0.6-0.7	131
0.7-0.8	68
0.8-0.85	1
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	0.8158	NPC491247
Intermediate Similarity	0.7692	NPC491258
Intermediate Similarity	0.7632	NPC285196
Intermediate Similarity	0.7632	NPC217649
Intermediate Similarity	0.7632	NPC611104
Intermediate Similarity	0.7632	NPC88966
Intermediate Similarity	0.7632	NPC25417
Intermediate Similarity	0.7632	NPC196907
Intermediate Similarity	0.7632	NPC5326
Intermediate Similarity	0.7632	NPC16772
Intermediate Similarity	0.7632	NPC8793
Intermediate Similarity	0.7632	NPC135194
Intermediate Similarity	0.7632	NPC1813
Intermediate Similarity	0.7632	NPC154245
Intermediate Similarity	0.7632	NPC268221
Intermediate Similarity	0.7632	NPC609529
Intermediate Similarity	0.7632	NPC611009
Intermediate Similarity	0.7632	NPC136785
Intermediate Similarity	0.7632	NPC189438
Intermediate Similarity	0.7632	NPC59051
Intermediate Similarity	0.7632	NPC290319
Intermediate Similarity	0.7632	NPC6095
Intermediate Similarity	0.7632	NPC509785
Intermediate Similarity	0.7632	NPC512604
Intermediate Similarity	0.7632	NPC527088
Intermediate Similarity	0.7632	NPC530618
Intermediate Similarity	0.7632	NPC538337
Intermediate Similarity	0.7632	NPC547781
Intermediate Similarity	0.7632	NPC556123
Intermediate Similarity	0.7632	NPC556477
Intermediate Similarity	0.7632	NPC562589
Intermediate Similarity	0.7632	NPC568126
Intermediate Similarity	0.7632	NPC577682
Intermediate Similarity	0.7632	NPC607840
Intermediate Similarity	0.7368	NPC460
Intermediate Similarity	0.7368	NPC82981
Intermediate Similarity	0.7368	NPC321062
Intermediate Similarity	0.7368	NPC140737
Intermediate Similarity	0.7368	NPC257196
Intermediate Similarity	0.7368	NPC180280
Intermediate Similarity	0.7368	NPC160851
Intermediate Similarity	0.7368	NPC178996
Intermediate Similarity	0.7368	NPC605597
Intermediate Similarity	0.7368	NPC611740
Intermediate Similarity	0.7368	NPC249669
Intermediate Similarity	0.7368	NPC162181
Intermediate Similarity	0.7368	NPC70387
Intermediate Similarity	0.7368	NPC548862
Intermediate Similarity	0.7368	NPC469006
Intermediate Similarity	0.7368	NPC536243
Intermediate Similarity	0.7368	NPC543154
Intermediate Similarity	0.7368	NPC547997
Intermediate Similarity	0.7368	NPC564154
Intermediate Similarity	0.7368	NPC569873
Intermediate Similarity	0.7368	NPC570606
Intermediate Similarity	0.7179	NPC109093
Intermediate Similarity	0.7179	NPC102413
Intermediate Similarity	0.7179	NPC201215
Intermediate Similarity	0.7179	NPC290178
Intermediate Similarity	0.7179	NPC510275
Intermediate Similarity	0.7179	NPC524264
Intermediate Similarity	0.7179	NPC554343
Intermediate Similarity	0.7179	NPC563245
Intermediate Similarity	0.7179	NPC566793
Intermediate Similarity	0.7143	NPC504707
Intermediate Similarity	0.7105	NPC149821
Intermediate Similarity	0.7105	NPC491237
Intermediate Similarity	0.7105	NPC532272
Intermediate Similarity	0.7105	NPC541608
Remote Similarity	0.6905	NPC545041
Remote Similarity	0.6842	NPC199379
Remote Similarity	0.6842	NPC36881
Remote Similarity	0.6842	NPC289536
Remote Similarity	0.6842	NPC604933
Remote Similarity	0.6842	NPC43360
Remote Similarity	0.6842	NPC143827
Remote Similarity	0.6842	NPC36061
Remote Similarity	0.6842	NPC69510
Remote Similarity	0.6842	NPC88489
Remote Similarity	0.6842	NPC28878
Remote Similarity	0.6842	NPC77272
Remote Similarity	0.6842	NPC189634
Remote Similarity	0.6842	NPC87433
Remote Similarity	0.6842	NPC120649
Remote Similarity	0.6842	NPC237837
Remote Similarity	0.6842	NPC257978
Remote Similarity	0.6842	NPC290563
Remote Similarity	0.6842	NPC139029
Remote Similarity	0.6842	NPC139588
Remote Similarity	0.6842	NPC109266
Remote Similarity	0.6842	NPC16311
Remote Similarity	0.6842	NPC236592
Remote Similarity	0.6842	NPC48918
Remote Similarity	0.6842	NPC115124
Remote Similarity	0.6842	NPC281972
Remote Similarity	0.6842	NPC151250
Remote Similarity	0.6842	NPC288651
Remote Similarity	0.6842	NPC142341
Remote Similarity	0.6842	NPC126750
Remote Similarity	0.6842	NPC10068
Remote Similarity	0.6842	NPC182767
Remote Similarity	0.6842	NPC187347
Remote Similarity	0.6842	NPC32319
Remote Similarity	0.6842	NPC236119
Remote Similarity	0.6842	NPC237641
Remote Similarity	0.6842	NPC240731
Remote Similarity	0.6842	NPC92114
Remote Similarity	0.6842	NPC611845
Remote Similarity	0.6842	NPC114627
Remote Similarity	0.6842	NPC220352
Remote Similarity	0.6842	NPC137351
Remote Similarity	0.6842	NPC162901
Remote Similarity	0.6842	NPC269301
Remote Similarity	0.6842	NPC308088
Remote Similarity	0.6842	NPC261874
Remote Similarity	0.6842	NPC87564
Remote Similarity	0.6842	NPC322636
Remote Similarity	0.6842	NPC247835
Remote Similarity	0.6842	NPC20120
Remote Similarity	0.6842	NPC13059
Remote Similarity	0.6842	NPC166441
Remote Similarity	0.6842	NPC12154
Remote Similarity	0.6842	NPC195102
Remote Similarity	0.6842	NPC208674
Remote Similarity	0.6842	NPC40071
Remote Similarity	0.6842	NPC311512
Remote Similarity	0.6842	NPC299515
Remote Similarity	0.6842	NPC179894
Remote Similarity	0.6842	NPC143716
Remote Similarity	0.6842	NPC492690
Remote Similarity	0.6842	NPC496486
Remote Similarity	0.6842	NPC497994
Remote Similarity	0.6842	NPC500992
Remote Similarity	0.6842	NPC502854
Remote Similarity	0.6842	NPC505823
Remote Similarity	0.6842	NPC506628
Remote Similarity	0.6842	NPC509648
Remote Similarity	0.6842	NPC510890
Remote Similarity	0.6842	NPC513275
Remote Similarity	0.6842	NPC514527
Remote Similarity	0.6842	NPC515911
Remote Similarity	0.6842	NPC521052
Remote Similarity	0.6842	NPC523352
Remote Similarity	0.6842	NPC528311
Remote Similarity	0.6842	NPC540165
Remote Similarity	0.6842	NPC544158
Remote Similarity	0.6842	NPC545437
Remote Similarity	0.6842	NPC547298
Remote Similarity	0.6842	NPC550526
Remote Similarity	0.6842	NPC556218
Remote Similarity	0.6842	NPC559001
Remote Similarity	0.6842	NPC560800
Remote Similarity	0.6842	NPC564209
Remote Similarity	0.6842	NPC579146
Remote Similarity	0.6842	NPC583320
Remote Similarity	0.6842	NPC583873
Remote Similarity	0.6842	NPC584501
Remote Similarity	0.6842	NPC586506
Remote Similarity	0.6842	NPC591503
Remote Similarity	0.6842	NPC593138
Remote Similarity	0.6842	NPC593584
Remote Similarity	0.6667	NPC159505
Remote Similarity	0.6667	NPC212428
Remote Similarity	0.6667	NPC151297
Remote Similarity	0.6667	NPC233203
Remote Similarity	0.6667	NPC243950
Remote Similarity	0.6667	NPC498500
Remote Similarity	0.6667	NPC502005
Remote Similarity	0.6667	NPC510520
Remote Similarity	0.6667	NPC517736
Remote Similarity	0.6667	NPC528434
Remote Similarity	0.6667	NPC536759
Remote Similarity	0.6667	NPC543857
Remote Similarity	0.6667	NPC551062
Remote Similarity	0.6667	NPC577318
Remote Similarity	0.6667	NPC590561
Remote Similarity	0.6579	NPC270782
Remote Similarity	0.6579	NPC289653
Remote Similarity	0.6579	NPC185019
Remote Similarity	0.6579	NPC609565
Remote Similarity	0.6579	NPC104729
Remote Similarity	0.6579	NPC164440
Remote Similarity	0.6579	NPC605284
Remote Similarity	0.6579	NPC219485
Remote Similarity	0.6579	NPC276792
Remote Similarity	0.6579	NPC491246
Remote Similarity	0.6579	NPC521401
Remote Similarity	0.6579	NPC523507
Remote Similarity	0.6579	NPC524105
Remote Similarity	0.6579	NPC525990
Remote Similarity	0.6579	NPC539210
Remote Similarity	0.6579	NPC546242
Remote Similarity	0.6579	NPC547234
Remote Similarity	0.6579	NPC549532
Remote Similarity	0.6579	NPC580229
Remote Similarity	0.6579	NPC589256
Remote Similarity	0.6579	NPC596787
Remote Similarity	0.641	NPC536600
Remote Similarity	0.641	NPC497385
Remote Similarity	0.641	NPC520433

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	0
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