NPASS drugs

Drug Information

Drug ID:	NPD52
Drug Name:	Aliskiren Fumarate
Molecular Formula:	2C30H53N3O6.C4H4O4
Canonical SMILES:	OC(=O)/C=C/C(=O)O.COCCCOc1cc(ccc1OC)C[C@H](C(C)C)C[C@@H]([C@H](C[C@H](C(=NCC(C(=N)O)(C)C)O)C(C)C)O)N.COCCCOc1cc(ccc1OC)C[C@H](C(C)C)C[C@@H]([C@H](C[C@H](C(=NCC(C(=N)O)(C)C)O)C(C)C)O)N
Standard InCHI:	InChI=1S/2C30H53N3O6.C4H4O4/c21-19(2)22(14-21-10-11-26(38-8)27(15-21)39-13-9-12-37-7)16-24(31)25(34)17-23(20(3)4)28(35)33-18-30(5,6)29(32)36;5-3(6)1-2-4(7)8/h210-11,15,19-20,22-25,34H,9,12-14,16-18,31H2,1-8H3,(H2,32,36)(H,33,35);1-2H,(H,5,6)(H,7,8)/b;;2-1+/t2*22-,23-,24-,25-;/m00./s1
Standard InCHIKey:	KLRSDBSKUSSCGU-KRQUFFFQSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD52

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	123
0.1-0.2	847
0.2-0.3	2515
0.3-0.4	9464
0.4-0.5	4088
0.5-0.6	8933
0.6-0.7	4278
0.7-0.8	639
0.8-0.85	3
0.85-0.9	0
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
Intermediate Similarity	0.8138	NPC247018
Intermediate Similarity	0.8138	NPC307123
Intermediate Similarity	0.8138	NPC97870
Intermediate Similarity	0.7987	NPC115144
Intermediate Similarity	0.7987	NPC277857
Intermediate Similarity	0.7945	NPC329595
Intermediate Similarity	0.7945	NPC326599
Intermediate Similarity	0.7905	NPC218530
Intermediate Similarity	0.7881	NPC477838
Intermediate Similarity	0.7881	NPC477837
Intermediate Similarity	0.7867	NPC160607
Intermediate Similarity	0.7867	NPC204848
Intermediate Similarity	0.7867	NPC41473
Intermediate Similarity	0.7867	NPC14600
Intermediate Similarity	0.7867	NPC312770
Intermediate Similarity	0.7862	NPC153990
Intermediate Similarity	0.7838	NPC313737
Intermediate Similarity	0.7838	NPC285078
Intermediate Similarity	0.7838	NPC6854
Intermediate Similarity	0.7823	NPC114102
Intermediate Similarity	0.7821	NPC470935
Intermediate Similarity	0.7821	NPC471032
Intermediate Similarity	0.7812	NPC160931
Intermediate Similarity	0.7812	NPC37205
Intermediate Similarity	0.7793	NPC301713
Intermediate Similarity	0.777	NPC471953
Intermediate Similarity	0.777	NPC93882
Intermediate Similarity	0.777	NPC214869
Intermediate Similarity	0.777	NPC130595
Intermediate Similarity	0.777	NPC274732
Intermediate Similarity	0.7763	NPC83289
Intermediate Similarity	0.7763	NPC212850
Intermediate Similarity	0.7763	NPC189724
Intermediate Similarity	0.774	NPC191302
Intermediate Similarity	0.7724	NPC320242
Intermediate Similarity	0.7714	NPC120075
Intermediate Similarity	0.7712	NPC323204
Intermediate Similarity	0.7708	NPC140359
Intermediate Similarity	0.7708	NPC13020
Intermediate Similarity	0.7703	NPC308885
Intermediate Similarity	0.7703	NPC255550
Intermediate Similarity	0.7697	NPC90984
Intermediate Similarity	0.7697	NPC299583
Intermediate Similarity	0.7692	NPC211992
Intermediate Similarity	0.7639	NPC298486
Intermediate Similarity	0.7635	NPC35961
Intermediate Similarity	0.7635	NPC52029
Intermediate Similarity	0.7635	NPC195749
Intermediate Similarity	0.7625	NPC275027
Intermediate Similarity	0.7619	NPC291847
Intermediate Similarity	0.7619	NPC186898
Intermediate Similarity	0.7606	NPC474320
Intermediate Similarity	0.759	NPC198741
Intermediate Similarity	0.758	NPC245974
Intermediate Similarity	0.7578	NPC207675
Intermediate Similarity	0.7578	NPC212699
Intermediate Similarity	0.7568	NPC155838
Intermediate Similarity	0.7568	NPC147247
Intermediate Similarity	0.7568	NPC246974
Intermediate Similarity	0.7564	NPC247298
Intermediate Similarity	0.7551	NPC206882
Intermediate Similarity	0.7535	NPC474040
Intermediate Similarity	0.7535	NPC474214
Intermediate Similarity	0.7516	NPC318591
Intermediate Similarity	0.7516	NPC231163
Intermediate Similarity	0.7516	NPC5462
Intermediate Similarity	0.7515	NPC179250
Intermediate Similarity	0.7515	NPC50380
Intermediate Similarity	0.75	NPC157740
Intermediate Similarity	0.75	NPC69360
Intermediate Similarity	0.75	NPC41331
Intermediate Similarity	0.75	NPC99798
Intermediate Similarity	0.75	NPC251571
Intermediate Similarity	0.75	NPC64205
Intermediate Similarity	0.75	NPC291449
Intermediate Similarity	0.7484	NPC66518
Intermediate Similarity	0.7484	NPC204546
Intermediate Similarity	0.7483	NPC141739
Intermediate Similarity	0.7483	NPC136112
Intermediate Similarity	0.7483	NPC230219
Intermediate Similarity	0.7483	NPC24474
Intermediate Similarity	0.7483	NPC283760
Intermediate Similarity	0.7483	NPC311595
Intermediate Similarity	0.747	NPC124433
Intermediate Similarity	0.747	NPC293871
Intermediate Similarity	0.7468	NPC132771
Intermediate Similarity	0.7466	NPC280704
Intermediate Similarity	0.7456	NPC476751
Intermediate Similarity	0.7456	NPC474953
Intermediate Similarity	0.7453	NPC474560
Intermediate Similarity	0.7451	NPC167944
Intermediate Similarity	0.7451	NPC42793
Intermediate Similarity	0.7451	NPC231884
Intermediate Similarity	0.745	NPC470084
Intermediate Similarity	0.7448	NPC476343
Intermediate Similarity	0.7438	NPC60538
Intermediate Similarity	0.7438	NPC207824
Intermediate Similarity	0.7438	NPC182119
Intermediate Similarity	0.7436	NPC222039
Intermediate Similarity	0.7436	NPC100478
Intermediate Similarity	0.7434	NPC26394
Intermediate Similarity	0.7432	NPC156944
Intermediate Similarity	0.7432	NPC251466
Intermediate Similarity	0.7431	NPC17388
Intermediate Similarity	0.7431	NPC160120
Intermediate Similarity	0.7431	NPC471308
Intermediate Similarity	0.7431	NPC53596
Intermediate Similarity	0.7431	NPC289330
Intermediate Similarity	0.7429	NPC26524
Intermediate Similarity	0.7427	NPC329969
Intermediate Similarity	0.7425	NPC54125
Intermediate Similarity	0.7425	NPC89199
Intermediate Similarity	0.7417	NPC470392
Intermediate Similarity	0.7415	NPC94276
Intermediate Similarity	0.7415	NPC105513
Intermediate Similarity	0.7415	NPC48990
Intermediate Similarity	0.7415	NPC109822
Intermediate Similarity	0.7415	NPC114901
Intermediate Similarity	0.7415	NPC293701
Intermediate Similarity	0.7405	NPC313414
Intermediate Similarity	0.74	NPC470706
Intermediate Similarity	0.74	NPC475875
Intermediate Similarity	0.7397	NPC71090
Intermediate Similarity	0.7397	NPC85488
Intermediate Similarity	0.7394	NPC329837
Intermediate Similarity	0.7394	NPC81067
Intermediate Similarity	0.7394	NPC9341
Intermediate Similarity	0.7391	NPC476742
Intermediate Similarity	0.7386	NPC264956
Intermediate Similarity	0.7383	NPC163332
Intermediate Similarity	0.7383	NPC183181
Intermediate Similarity	0.7383	NPC118533
Intermediate Similarity	0.7383	NPC165045
Intermediate Similarity	0.7383	NPC319625
Intermediate Similarity	0.7383	NPC111247
Intermediate Similarity	0.7383	NPC41706
Intermediate Similarity	0.7383	NPC292056
Intermediate Similarity	0.7383	NPC147821
Intermediate Similarity	0.7383	NPC118787
Intermediate Similarity	0.7379	NPC183262
Intermediate Similarity	0.7372	NPC195814
Intermediate Similarity	0.7372	NPC275150
Intermediate Similarity	0.7368	NPC18842
Intermediate Similarity	0.7365	NPC207541
Intermediate Similarity	0.7365	NPC246133
Intermediate Similarity	0.7365	NPC71105
Intermediate Similarity	0.7365	NPC152186
Intermediate Similarity	0.7365	NPC182147
Intermediate Similarity	0.7365	NPC170583
Intermediate Similarity	0.7365	NPC218614
Intermediate Similarity	0.7361	NPC135961
Intermediate Similarity	0.7357	NPC165646
Intermediate Similarity	0.7356	NPC474607
Intermediate Similarity	0.7355	NPC296898
Intermediate Similarity	0.7353	NPC164608
Intermediate Similarity	0.7351	NPC242807
Intermediate Similarity	0.7351	NPC145305
Intermediate Similarity	0.7351	NPC257582
Intermediate Similarity	0.7351	NPC77040
Intermediate Similarity	0.7351	NPC42300
Intermediate Similarity	0.7351	NPC187998
Intermediate Similarity	0.7351	NPC174495
Intermediate Similarity	0.7351	NPC92164
Intermediate Similarity	0.7351	NPC64201
Intermediate Similarity	0.7351	NPC153739
Intermediate Similarity	0.7351	NPC241522
Intermediate Similarity	0.7349	NPC4304
Intermediate Similarity	0.7346	NPC76213
Intermediate Similarity	0.7346	NPC277669
Intermediate Similarity	0.7346	NPC127402
Intermediate Similarity	0.7346	NPC476741
Intermediate Similarity	0.7343	NPC164386
Intermediate Similarity	0.7338	NPC137685
Intermediate Similarity	0.7338	NPC93783
Intermediate Similarity	0.7337	NPC304846
Intermediate Similarity	0.7337	NPC252960
Intermediate Similarity	0.7333	NPC469977
Intermediate Similarity	0.7329	NPC473853
Intermediate Similarity	0.7329	NPC184651
Intermediate Similarity	0.7329	NPC324571
Intermediate Similarity	0.7329	NPC127389
Intermediate Similarity	0.7329	NPC113865
Intermediate Similarity	0.7329	NPC343720
Intermediate Similarity	0.7329	NPC312675
Intermediate Similarity	0.7329	NPC470804
Intermediate Similarity	0.7329	NPC470212
Intermediate Similarity	0.7329	NPC54872
Intermediate Similarity	0.7329	NPC290451
Intermediate Similarity	0.7329	NPC262156
Intermediate Similarity	0.7315	NPC178284
Intermediate Similarity	0.7315	NPC191037
Intermediate Similarity	0.7315	NPC58607
Intermediate Similarity	0.7314	NPC474650
Intermediate Similarity	0.7312	NPC476743
Intermediate Similarity	0.731	NPC108434
Intermediate Similarity	0.731	NPC475215
Intermediate Similarity	0.731	NPC263835
Intermediate Similarity	0.7303	NPC30043
Intermediate Similarity	0.7303	NPC469613
Intermediate Similarity	0.7303	NPC469625

Drug Structure

NPD52 OpenBabel08201723032D 100 99 0 0 1 0 0 0 0 0999 V2000 1.3660 -8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -12.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -13.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -15.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0981 -15.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -0.5000 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 1.3660 -3.0000 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 1.3660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -11.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -14.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -12.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -8.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0981 -12.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9641 -9.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9641 -10.5000 0.0000 C 0 0 1 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 3.0981 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -12.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -15.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -15.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -9.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -15.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -13.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -11.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -12.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -16.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6244 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3564 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1603 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2942 -8.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9282 -10.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -10.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6865 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8205 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9545 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0885 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9545 -6.5000 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 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3564 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2224 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6244 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8923 -8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2942 -9.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4904 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1603 -8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2224 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4904 -6.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.0263 -8.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.6244 -8.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.7583 -8.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.9545 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0885 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0263 -9.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5622 -9.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4282 -10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4904 -8.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5622 -8.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1603 -10.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.7583 -9.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8923 -10.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6962 -10.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.8205 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.8205 -5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.0885 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.2846 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1506 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4186 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0167 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4186 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.5526 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.0167 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.8827 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -9.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -8.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -15.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -10.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -12.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -17.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4904 -9.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3564 -8.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6962 -8.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6244 -10.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8923 -11.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6962 -11.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.6865 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26.7487 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 19 1 0 0 0 0 3 20 1 0 0 0 0 4 20 1 0 0 0 0 5 30 1 0 0 0 0 6 30 1 0 0 0 0 7 37 1 0 0 0 0 8 38 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 11 2 0 0 0 0 10 21 1 0 0 0 0 11 26 1 0 0 0 0 12 37 1 0 0 0 0 13 39 1 0 0 0 0 14 21 1 0 0 0 0 15 21 2 0 0 0 0 15 27 1 0 0 0 0 16 22 1 0 0 0 0 18 30 1 0 0 0 0 18 33 1 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 22 14 1 1 0 0 0 23 17 1 1 0 0 0 23 28 1 0 0 0 0 24 16 1 6 0 0 0 24 25 1 0 0 0 0 24 31 1 0 0 0 0 25 17 1 1 0 0 0 25 34 1 0 0 0 0 26 27 2 0 0 0 0 26 38 1 0 0 0 0 27 39 1 0 0 0 0 28 33 2 3 0 0 0 28 35 1 0 0 0 0 29 30 1 0 0 0 0 29 32 2 0 0 0 0 29 36 1 0 0 0 0 31 87 1 0 0 0 0 31 88 1 0 0 0 0 32 89 1 0 0 0 0 34 90 1 0 0 0 0 35 91 1 0 0 0 0 36 92 1 0 0 0 0 40 58 1 0 0 0 0 41 58 1 0 0 0 0 42 59 1 0 0 0 0 43 59 1 0 0 0 0 44 69 1 0 0 0 0 45 69 1 0 0 0 0 46 76 1 0 0 0 0 47 77 1 0 0 0 0 48 51 1 0 0 0 0 48 52 1 0 0 0 0 49 50 2 0 0 0 0 49 60 1 0 0 0 0 50 65 1 0 0 0 0 51 76 1 0 0 0 0 52 78 1 0 0 0 0 53 60 1 0 0 0 0 54 60 2 0 0 0 0 54 66 1 0 0 0 0 55 61 1 0 0 0 0 57 69 1 0 0 0 0 57 72 1 0 0 0 0 58 61 1 0 0 0 0 59 62 1 0 0 0 0 61 53 1 1 0 0 0 62 56 1 6 0 0 0 62 67 1 0 0 0 0 63 55 1 6 0 0 0 63 64 1 0 0 0 0 63 70 1 0 0 0 0 64 56 1 1 0 0 0 64 73 1 0 0 0 0 65 66 2 0 0 0 0 65 77 1 0 0 0 0 66 78 1 0 0 0 0 67 72 2 3 0 0 0 67 74 1 0 0 0 0 68 69 1 0 0 0 0 68 71 2 0 0 0 0 68 75 1 0 0 0 0 70 93 1 0 0 0 0 70 94 1 0 0 0 0 71 95 1 0 0 0 0 73 96 1 0 0 0 0 74 97 1 0 0 0 0 75 98 1 0 0 0 0 79 80 2 0 0 0 0 79 81 1 0 0 0 0 80 82 1 0 0 0 0 81 83 2 0 0 0 0 81 84 1 0 0 0 0 82 85 2 0 0 0 0 82 86 1 0 0 0 0 84 99 1 0 0 0 0 86100 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	551.39
ALogP	0.2323
MLogP	3.77
XLogP	5.14
HDA	7
HBD	5
Rotatable Bonds	31
TPSA	150.61
RO5 Violation	2