NPASS Natural Product

Natural Product: NPC327115

Natural Product ID:	NPC327115
Common Name:	4-Androsten-16Alpha-Ol-3,17Dione
IUPAC Name:	(8R,9S,10R,13S,14S,16R)-16-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
Synonyms:
Molecular Formula:	C19H26O3
Standard InCHIKey:	SSBCZTXGVMMZOT-NBBHSKLNSA-N
Standard InCHI:	InChI=1S/C19H26O3/c1-18-7-5-12(20)9-11(18)3-4-13-14(18)6-8-19(2)15(13)10-16(21)17(19)22/h9,13-16,21H,3-8,10H2,1-2H3/t13-,14+,15+,16-,18+,19+/m1/s1
Canonical SMILES:	O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@H](C2=O)O)C)C
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO20338	Mus musculus	Species	Muridae	Eukaryota				PMID[19425150]

Biological Activity

Activity Type	# Activity
Others	1

Activity Type	# Activity
Individual Protein	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT697	Individual Protein	UDP-glucuronosyltransferase 2B7	Homo sapiens	Activity	=	14	total picomoles	10836148

Similar Natural Products in NPASS

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

● The left chart: Distribution of similarity level between NPC327115 and all remaining natural products in the NPASS database.
● The right table: Most similar natural products (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	113
0.1-0.2	719
0.2-0.3	3308
0.3-0.4	9112
0.4-0.5	7440
0.5-0.6	4276
0.6-0.7	3755
0.7-0.8	1872
0.8-0.85	208
0.85-0.9	60
0.9-0.95	19
0.95-1	7

Similarity Score	Similarity Level	Natural Product ID
0.9512	High Similarity	NPC20688
0.9506	High Similarity	NPC161423
0.9506	High Similarity	NPC237712
0.9506	High Similarity	NPC227064
0.9506	High Similarity	NPC321187
0.9506	High Similarity	NPC329043
0.9506	High Similarity	NPC58841
0.9268	High Similarity	NPC214043
0.9268	High Similarity	NPC85774
0.9186	High Similarity	NPC168027
0.9186	High Similarity	NPC185936
0.9176	High Similarity	NPC326627
0.9176	High Similarity	NPC477943
0.9176	High Similarity	NPC310010
0.9157	High Similarity	NPC469948
0.9059	High Similarity	NPC328539
0.9048	High Similarity	NPC31564
0.9048	High Similarity	NPC51014
0.9048	High Similarity	NPC474733
0.9048	High Similarity	NPC474778
0.9048	High Similarity	NPC145879
0.9048	High Similarity	NPC474732
0.9036	High Similarity	NPC82902
0.9036	High Similarity	NPC144258
0.9036	High Similarity	NPC473246
0.9024	High Similarity	NPC151519
0.8953	High Similarity	NPC186688
0.8953	High Similarity	NPC76879
0.8941	High Similarity	NPC58063
0.8941	High Similarity	NPC475740
0.8929	High Similarity	NPC474218
0.8929	High Similarity	NPC470574
0.8889	High Similarity	NPC18509
0.8864	High Similarity	NPC233118
0.8851	High Similarity	NPC129913
0.8824	High Similarity	NPC94666
0.8824	High Similarity	NPC469994
0.881	High Similarity	NPC221758
0.881	High Similarity	NPC59453
0.8795	High Similarity	NPC193347
0.878	High Similarity	NPC472478
0.878	High Similarity	NPC2482
0.8778	High Similarity	NPC192428
0.8764	High Similarity	NPC245972
0.8764	High Similarity	NPC196485
0.8736	High Similarity	NPC473999
0.8736	High Similarity	NPC268406
0.8736	High Similarity	NPC31985
0.8736	High Similarity	NPC26959
0.8736	High Similarity	NPC309603
0.8736	High Similarity	NPC86319
0.8736	High Similarity	NPC474245
0.8736	High Similarity	NPC1015
0.8736	High Similarity	NPC275740
0.8721	High Similarity	NPC317590
0.8721	High Similarity	NPC93778
0.8721	High Similarity	NPC136548
0.8706	High Similarity	NPC471224
0.8696	High Similarity	NPC144956
0.8675	High Similarity	NPC121984
0.8675	High Similarity	NPC6434
0.8652	High Similarity	NPC12722
0.8636	High Similarity	NPC48010
0.8621	High Similarity	NPC143767
0.8621	High Similarity	NPC328313
0.8621	High Similarity	NPC471722
0.8621	High Similarity	NPC131470
0.8605	High Similarity	NPC222613
0.8605	High Similarity	NPC475022
0.8605	High Similarity	NPC118648
0.8605	High Similarity	NPC72133
0.8588	High Similarity	NPC472265
0.8587	High Similarity	NPC147954
0.8571	High Similarity	NPC103486
0.8571	High Similarity	NPC48362
0.8571	High Similarity	NPC49371
0.8556	High Similarity	NPC111015
0.8539	High Similarity	NPC475806
0.8539	High Similarity	NPC272746
0.8539	High Similarity	NPC473998
0.8539	High Similarity	NPC19114
0.8523	High Similarity	NPC119416
0.8523	High Similarity	NPC2983
0.8511	High Similarity	NPC87351
0.8506	High Similarity	NPC90652
0.8506	High Similarity	NPC141292
0.8495	Intermediate Similarity	NPC474720
0.8488	Intermediate Similarity	NPC36350
0.8488	Intermediate Similarity	NPC323765
0.8488	Intermediate Similarity	NPC476426
0.8488	Intermediate Similarity	NPC474083
0.8471	Intermediate Similarity	NPC476082
0.8471	Intermediate Similarity	NPC278648
0.8462	Intermediate Similarity	NPC280725
0.8462	Intermediate Similarity	NPC472932
0.8452	Intermediate Similarity	NPC136150
0.8444	Intermediate Similarity	NPC69454
0.8444	Intermediate Similarity	NPC475255
0.8444	Intermediate Similarity	NPC472930
0.8444	Intermediate Similarity	NPC474736
0.8444	Intermediate Similarity	NPC109305
0.8444	Intermediate Similarity	NPC474807
0.8444	Intermediate Similarity	NPC250575
0.8434	Intermediate Similarity	NPC472490
0.8427	Intermediate Similarity	NPC85173
0.8427	Intermediate Similarity	NPC191684
0.8427	Intermediate Similarity	NPC183283
0.8427	Intermediate Similarity	NPC171441
0.8427	Intermediate Similarity	NPC126993
0.8427	Intermediate Similarity	NPC320026
0.8421	Intermediate Similarity	NPC311612
0.8415	Intermediate Similarity	NPC197659
0.8409	Intermediate Similarity	NPC292491
0.8409	Intermediate Similarity	NPC470417
0.8409	Intermediate Similarity	NPC53911
0.8409	Intermediate Similarity	NPC310752
0.8391	Intermediate Similarity	NPC195640
0.8391	Intermediate Similarity	NPC473168
0.8391	Intermediate Similarity	NPC155011
0.8372	Intermediate Similarity	NPC33913
0.8372	Intermediate Similarity	NPC476412
0.837	Intermediate Similarity	NPC305483
0.837	Intermediate Similarity	NPC328162
0.837	Intermediate Similarity	NPC96859
0.8353	Intermediate Similarity	NPC320514
0.8352	Intermediate Similarity	NPC8993
0.8352	Intermediate Similarity	NPC473172
0.8333	Intermediate Similarity	NPC63748
0.8333	Intermediate Similarity	NPC131872
0.8333	Intermediate Similarity	NPC235889
0.8333	Intermediate Similarity	NPC154101
0.8333	Intermediate Similarity	NPC108955
0.8315	Intermediate Similarity	NPC32830
0.8313	Intermediate Similarity	NPC62336
0.8313	Intermediate Similarity	NPC82635
0.8298	Intermediate Similarity	NPC15390
0.8295	Intermediate Similarity	NPC472481
0.8295	Intermediate Similarity	NPC472482
0.8295	Intermediate Similarity	NPC96496
0.8295	Intermediate Similarity	NPC474684
0.8295	Intermediate Similarity	NPC142361
0.8295	Intermediate Similarity	NPC472484
0.8293	Intermediate Similarity	NPC263582
0.828	Intermediate Similarity	NPC43747
0.828	Intermediate Similarity	NPC473161
0.8276	Intermediate Similarity	NPC29447
0.8276	Intermediate Similarity	NPC6185
0.8276	Intermediate Similarity	NPC202868
0.8276	Intermediate Similarity	NPC197823
0.8276	Intermediate Similarity	NPC241512
0.8261	Intermediate Similarity	NPC473170
0.8261	Intermediate Similarity	NPC259286
0.8261	Intermediate Similarity	NPC469599
0.8261	Intermediate Similarity	NPC271195
0.8256	Intermediate Similarity	NPC64600
0.8256	Intermediate Similarity	NPC53733
0.8247	Intermediate Similarity	NPC181265
0.8235	Intermediate Similarity	NPC147066
0.8235	Intermediate Similarity	NPC14151
0.8235	Intermediate Similarity	NPC116797
0.8235	Intermediate Similarity	NPC3915
0.8235	Intermediate Similarity	NPC55869
0.8235	Intermediate Similarity	NPC477372
0.8229	Intermediate Similarity	NPC111323
0.8222	Intermediate Similarity	NPC69622
0.8214	Intermediate Similarity	NPC229204
0.8214	Intermediate Similarity	NPC215843
0.8214	Intermediate Similarity	NPC308038
0.8214	Intermediate Similarity	NPC474113
0.8202	Intermediate Similarity	NPC471724
0.8202	Intermediate Similarity	NPC193360
0.8202	Intermediate Similarity	NPC158778
0.8202	Intermediate Similarity	NPC472802
0.8202	Intermediate Similarity	NPC474677
0.8193	Intermediate Similarity	NPC165711
0.8193	Intermediate Similarity	NPC106078
0.8191	Intermediate Similarity	NPC197386
0.8191	Intermediate Similarity	NPC114274
0.8182	Intermediate Similarity	NPC158393
0.8182	Intermediate Similarity	NPC94755
0.8182	Intermediate Similarity	NPC89077
0.8182	Intermediate Similarity	NPC194417
0.8182	Intermediate Similarity	NPC472986
0.8182	Intermediate Similarity	NPC472985
0.8172	Intermediate Similarity	NPC473164
0.8172	Intermediate Similarity	NPC249954
0.8171	Intermediate Similarity	NPC114236
0.8163	Intermediate Similarity	NPC185
0.8163	Intermediate Similarity	NPC44063
0.8161	Intermediate Similarity	NPC165064
0.8161	Intermediate Similarity	NPC25833
0.8161	Intermediate Similarity	NPC474233
0.8161	Intermediate Similarity	NPC180834
0.8152	Intermediate Similarity	NPC166906
0.8152	Intermediate Similarity	NPC473162
0.8152	Intermediate Similarity	NPC23170
0.8152	Intermediate Similarity	NPC471207
0.8144	Intermediate Similarity	NPC137657
0.814	Intermediate Similarity	NPC310989
0.814	Intermediate Similarity	NPC328351

Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

● The left chart: Distribution of similarity level between NPC327115 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	126
0.1-0.2	1163
0.2-0.3	3834
0.3-0.4	2749
0.4-0.5	763
0.5-0.6	189
0.6-0.7	127
0.7-0.8	123
0.8-0.85	50
0.85-0.9	29
0.9-0.95	5
0.95-1	3

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9506	High Similarity	NPD3666	Approved
0.9506	High Similarity	NPD3665	Phase 1
0.9506	High Similarity	NPD3133	Approved
0.9176	High Similarity	NPD4753	Phase 2
0.9048	High Similarity	NPD5279	Phase 3
0.9048	High Similarity	NPD3618	Phase 1
0.9036	High Similarity	NPD4197	Approved
0.9024	High Similarity	NPD3667	Approved
0.8953	High Similarity	NPD5328	Approved
0.8929	High Similarity	NPD5329	Approved
0.8889	High Similarity	NPD4755	Approved
0.881	High Similarity	NPD4786	Approved
0.8795	High Similarity	NPD4223	Phase 3
0.8795	High Similarity	NPD4221	Approved
0.8778	High Similarity	NPD5220	Clinical (unspecified phase)
0.8778	High Similarity	NPD5222	Approved
0.8778	High Similarity	NPD5221	Approved
0.8778	High Similarity	NPD4697	Phase 3
0.8765	High Similarity	NPD3617	Approved
0.875	High Similarity	NPD6079	Approved
0.8696	High Similarity	NPD4700	Approved
0.8696	High Similarity	NPD4696	Approved
0.8696	High Similarity	NPD5285	Approved
0.8696	High Similarity	NPD5286	Approved
0.8681	High Similarity	NPD5173	Approved
0.8667	High Similarity	NPD4629	Approved
0.8667	High Similarity	NPD5210	Approved
0.8652	High Similarity	NPD4202	Approved
0.8605	High Similarity	NPD4694	Approved
0.8605	High Similarity	NPD5690	Phase 2
0.8605	High Similarity	NPD5280	Approved
0.8602	High Similarity	NPD5223	Approved
0.8511	High Similarity	NPD5225	Approved
0.8511	High Similarity	NPD4633	Approved
0.8511	High Similarity	NPD5211	Phase 2
0.8511	High Similarity	NPD5226	Approved
0.8511	High Similarity	NPD5224	Approved
0.8478	Intermediate Similarity	NPD6084	Phase 2
0.8478	Intermediate Similarity	NPD6083	Phase 2
0.8421	Intermediate Similarity	NPD5174	Approved
0.8421	Intermediate Similarity	NPD4754	Approved
0.8421	Intermediate Similarity	NPD5175	Approved
0.8391	Intermediate Similarity	NPD5330	Approved
0.8391	Intermediate Similarity	NPD4689	Approved
0.8391	Intermediate Similarity	NPD7334	Approved
0.8391	Intermediate Similarity	NPD6409	Approved
0.8391	Intermediate Similarity	NPD5205	Approved
0.8391	Intermediate Similarity	NPD7146	Approved
0.8391	Intermediate Similarity	NPD4693	Phase 3
0.8391	Intermediate Similarity	NPD4138	Approved
0.8391	Intermediate Similarity	NPD4690	Approved
0.8391	Intermediate Similarity	NPD7521	Approved
0.8391	Intermediate Similarity	NPD4688	Approved
0.8391	Intermediate Similarity	NPD6684	Approved
0.8333	Intermediate Similarity	NPD5141	Approved
0.8333	Intermediate Similarity	NPD4695	Discontinued
0.8261	Intermediate Similarity	NPD5695	Phase 3
0.8247	Intermediate Similarity	NPD5739	Approved
0.8247	Intermediate Similarity	NPD4768	Approved
0.8247	Intermediate Similarity	NPD4767	Approved
0.8247	Intermediate Similarity	NPD6675	Approved
0.8247	Intermediate Similarity	NPD7128	Approved
0.8247	Intermediate Similarity	NPD6402	Approved
0.8202	Intermediate Similarity	NPD5737	Approved
0.8202	Intermediate Similarity	NPD6672	Approved
0.8202	Intermediate Similarity	NPD7513	Clinical (unspecified phase)
0.8202	Intermediate Similarity	NPD6903	Approved
0.8191	Intermediate Similarity	NPD5696	Approved
0.8163	Intermediate Similarity	NPD5701	Approved
0.8163	Intermediate Similarity	NPD5697	Approved
0.8161	Intermediate Similarity	NPD3668	Phase 3
0.8081	Intermediate Similarity	NPD6881	Approved
0.8081	Intermediate Similarity	NPD4729	Approved
0.8081	Intermediate Similarity	NPD4730	Approved
0.8081	Intermediate Similarity	NPD6899	Approved
0.8081	Intermediate Similarity	NPD6011	Approved
0.8081	Intermediate Similarity	NPD7320	Approved
0.8081	Intermediate Similarity	NPD5128	Approved
0.8072	Intermediate Similarity	NPD3701	Clinical (unspecified phase)
0.8046	Intermediate Similarity	NPD4788	Approved
0.8	Intermediate Similarity	NPD4137	Phase 3
0.8	Intermediate Similarity	NPD6014	Approved
0.8	Intermediate Similarity	NPD4195	Approved
0.8	Intermediate Similarity	NPD6013	Approved
0.8	Intermediate Similarity	NPD6372	Approved
0.8	Intermediate Similarity	NPD6373	Approved
0.8	Intermediate Similarity	NPD6012	Approved
0.7978	Intermediate Similarity	NPD3574	Clinical (unspecified phase)
0.7935	Intermediate Similarity	NPD7515	Phase 2
0.7921	Intermediate Similarity	NPD5251	Approved
0.7921	Intermediate Similarity	NPD5135	Approved
0.7921	Intermediate Similarity	NPD5134	Clinical (unspecified phase)
0.7921	Intermediate Similarity	NPD5169	Approved
0.7921	Intermediate Similarity	NPD4634	Approved
0.7921	Intermediate Similarity	NPD6883	Approved
0.7921	Intermediate Similarity	NPD5249	Phase 3
0.7921	Intermediate Similarity	NPD5248	Approved
0.7921	Intermediate Similarity	NPD7290	Approved
0.7921	Intermediate Similarity	NPD5250	Approved
0.7921	Intermediate Similarity	NPD7102	Approved
0.7921	Intermediate Similarity	NPD5247	Approved
0.7912	Intermediate Similarity	NPD6080	Approved
0.7912	Intermediate Similarity	NPD6904	Approved
0.7912	Intermediate Similarity	NPD6673	Approved
0.7901	Intermediate Similarity	NPD4691	Approved
0.7901	Intermediate Similarity	NPD4747	Approved
0.79	Intermediate Similarity	NPD5168	Approved
0.7849	Intermediate Similarity	NPD5133	Approved
0.7849	Intermediate Similarity	NPD6399	Phase 3
0.7843	Intermediate Similarity	NPD6649	Approved
0.7843	Intermediate Similarity	NPD6650	Approved
0.7843	Intermediate Similarity	NPD6847	Approved
0.7843	Intermediate Similarity	NPD6617	Approved
0.7843	Intermediate Similarity	NPD5216	Approved
0.7843	Intermediate Similarity	NPD5127	Approved
0.7843	Intermediate Similarity	NPD5217	Approved
0.7843	Intermediate Similarity	NPD5215	Approved
0.7843	Intermediate Similarity	NPD6401	Clinical (unspecified phase)
0.7843	Intermediate Similarity	NPD6869	Approved
0.7843	Intermediate Similarity	NPD8130	Phase 1
0.7778	Intermediate Similarity	NPD6098	Approved
0.7778	Intermediate Similarity	NPD4519	Discontinued
0.7778	Intermediate Similarity	NPD4623	Approved
0.7767	Intermediate Similarity	NPD6882	Approved
0.7767	Intermediate Similarity	NPD8297	Approved
0.7742	Intermediate Similarity	NPD5281	Approved
0.7742	Intermediate Similarity	NPD5693	Phase 1
0.7742	Intermediate Similarity	NPD5284	Approved
0.7738	Intermediate Similarity	NPD7339	Approved
0.7738	Intermediate Similarity	NPD6942	Approved
0.7692	Intermediate Similarity	NPD4632	Approved
0.7634	Intermediate Similarity	NPD4096	Approved
0.7634	Intermediate Similarity	NPD5692	Phase 3
0.7624	Intermediate Similarity	NPD6412	Phase 2
0.7619	Intermediate Similarity	NPD4058	Approved
0.7619	Intermediate Similarity	NPD5167	Approved
0.7614	Intermediate Similarity	NPD4692	Approved
0.7614	Intermediate Similarity	NPD4139	Approved
0.7609	Intermediate Similarity	NPD5208	Approved
0.7579	Intermediate Similarity	NPD7748	Approved
0.7576	Intermediate Similarity	NPD5091	Approved
0.7561	Intermediate Similarity	NPD3698	Phase 2
0.7553	Intermediate Similarity	NPD6050	Approved
0.7553	Intermediate Similarity	NPD5694	Approved
0.7547	Intermediate Similarity	NPD6274	Approved
0.7527	Intermediate Similarity	NPD7285	Clinical (unspecified phase)
0.7477	Intermediate Similarity	NPD6317	Approved
0.7477	Intermediate Similarity	NPD6009	Approved
0.7473	Intermediate Similarity	NPD7520	Clinical (unspecified phase)
0.747	Intermediate Similarity	NPD4244	Approved
0.747	Intermediate Similarity	NPD4789	Approved
0.747	Intermediate Similarity	NPD4245	Approved
0.7449	Intermediate Similarity	NPD7638	Approved
0.7439	Intermediate Similarity	NPD3621	Clinical (unspecified phase)
0.7419	Intermediate Similarity	NPD4518	Approved
0.7412	Intermediate Similarity	NPD4687	Approved
0.7412	Intermediate Similarity	NPD5733	Approved
0.7407	Intermediate Similarity	NPD6314	Approved
0.7407	Intermediate Similarity	NPD6335	Approved
0.7407	Intermediate Similarity	NPD6313	Approved
0.7383	Intermediate Similarity	NPD6868	Approved
0.7381	Intermediate Similarity	NPD4243	Approved
0.7381	Intermediate Similarity	NPD5276	Approved
0.7374	Intermediate Similarity	NPD7639	Approved
0.7374	Intermediate Similarity	NPD7640	Approved
0.7349	Intermediate Similarity	NPD3699	Clinical (unspecified phase)
0.7349	Intermediate Similarity	NPD3700	Clinical (unspecified phase)
0.7347	Intermediate Similarity	NPD7902	Approved
0.7339	Intermediate Similarity	NPD7100	Approved
0.7339	Intermediate Similarity	NPD7101	Approved
0.732	Intermediate Similarity	NPD6356	Clinical (unspecified phase)
0.7303	Intermediate Similarity	NPD7525	Registered
0.7284	Intermediate Similarity	NPD3171	Clinical (unspecified phase)
0.7273	Intermediate Similarity	NPD6059	Approved
0.7273	Intermediate Similarity	NPD6319	Approved
0.7273	Intermediate Similarity	NPD6054	Approved
0.7263	Intermediate Similarity	NPD5207	Approved
0.7216	Intermediate Similarity	NPD6001	Approved
0.7209	Intermediate Similarity	NPD6924	Approved
0.7209	Intermediate Similarity	NPD4784	Approved
0.7209	Intermediate Similarity	NPD4785	Approved
0.7209	Intermediate Similarity	NPD6926	Approved
0.7207	Intermediate Similarity	NPD6908	Approved
0.7207	Intermediate Similarity	NPD6015	Approved
0.7207	Intermediate Similarity	NPD6016	Approved
0.7207	Intermediate Similarity	NPD6909	Approved
0.7207	Intermediate Similarity	NPD6291	Clinical (unspecified phase)
0.7207	Intermediate Similarity	NPD5983	Phase 2
0.7184	Intermediate Similarity	NPD6008	Approved
0.7182	Intermediate Similarity	NPD4522	Approved
0.7176	Intermediate Similarity	NPD4808	Clinical (unspecified phase)
0.7176	Intermediate Similarity	NPD4809	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD5988	Approved
0.7143	Intermediate Similarity	NPD6370	Approved
0.7143	Intermediate Similarity	NPD5654	Approved
0.7128	Intermediate Similarity	NPD4751	Clinical (unspecified phase)
0.7128	Intermediate Similarity	NPD3573	Approved
0.7126	Intermediate Similarity	NPD3703	Phase 2
0.7126	Intermediate Similarity	NPD5275	Approved
0.7126	Intermediate Similarity	NPD4190	Phase 3

Structure

CID327115 OpenBabel06191716192D 22 25 0 0 1 0 0 0 0 0999 V2000 2.5073 -0.4461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0003 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6722 -2.8938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8364 -2.4116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1778 -1.4457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6714 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3425 -0.9634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8356 0.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3431 -2.8933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6700 -0.9648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5078 -2.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1781 -2.4106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8361 -1.4466 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6717 -0.9639 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0003 -0.9644 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6703 -0.0005 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8358 0.4822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5075 -1.4461 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0443 -2.9102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5365 0.4992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8364 1.4822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 4 1 0 0 0 0 3 11 1 0 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 6 8 1 0 0 0 0 6 14 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 11 18 1 0 0 0 0 12 20 2 0 0 0 0 13 4 1 1 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 14 18 1 6 0 0 0 15 19 1 6 0 0 0 16 17 1 0 0 0 0 16 21 1 1 0 0 0 17 19 1 0 0 0 0 17 22 2 0 0 0 0 18 1 1 6 0 0 0 19 2 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	440574
ChEMBL	CHEMBL1908014
ZINC

Physicochemical Properties

Molecular Weight:	302.19
ALogP:	0.179
MLogP:	3.22
XLogP:	2.693
# Rotatable Bonds:	3
Polar Surface Area:	54.37
# H-Bond Aceptor:	3
# H-Bond Donor:	1
# Rings:	4
# Heavy Atoms:	22

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