NPASS Natural Product

Natural Product: NPC300307

Natural Product ID:	NPC300307
Common Name:	Ohioensin D
IUPAC Name:
Synonyms:	Ohioensin D
Molecular Formula:	C24H18O6
Standard InCHIKey:	ADDWUEDYAWOVOO-WJGMRIAGSA-N
Standard InCHI:	InChI=1S/C24H18O6/c1-29-17-9-15(27)20-14(26)8-12-10-4-2-3-5-16(10)30-24-11-6-7-13(25)23(28)18(11)21(17)22(20)19(12)24/h2-7,9,12,19,24-25,27-28H,8H2,1H3/t12-,19+,24+/m1/s1
Canonical SMILES:	COc1cc(O)c2c3c1c1c([C@H]4[C@H]3[C@H](CC2=O)c2ccccc2O4)ccc(c1O)O
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
NPO3518	Polytrichum ohioense	Species	Polytrichaceae	Eukaryota				TCMID*

Biological Activity

Activity Type	# Activity
ED50	5

Activity Type	# Activity
Cell Line	3
Others	2

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		ED50	=	1	ug/ml	2189947
NPT81	Cell Line	A549	Homo sapiens	ED50	>	10	ug/ml	2189947
NPT139	Cell Line	HT-29	Homo sapiens	ED50	>	10	ug/ml	2189947
NPT2	Others	Unspecified		ED50	>	10	ug/ml	2189947
NPT83	Cell Line	MCF7	Homo sapiens	ED50	>	10	ug/ml	2189947

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 NPC300307 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	345
0.1-0.2	1229
0.2-0.3	2319
0.3-0.4	5548
0.4-0.5	7335
0.5-0.6	2822
0.6-0.7	3595
0.7-0.8	4214
0.8-0.85	2274
0.85-0.9	1104
0.9-0.95	100
0.95-1	4

Similarity Score	Similarity Level	Natural Product ID
0.9875	High Similarity	NPC4200
0.962	High Similarity	NPC18380
0.9557	High Similarity	NPC292863
0.9557	High Similarity	NPC184326
0.9497	High Similarity	NPC137232
0.9494	High Similarity	NPC195167
0.9383	High Similarity	NPC320741
0.9383	High Similarity	NPC171985
0.9383	High Similarity	NPC224851
0.9379	High Similarity	NPC290160
0.9371	High Similarity	NPC85121
0.9371	High Similarity	NPC210459
0.9313	High Similarity	NPC36217
0.9313	High Similarity	NPC321399
0.9304	High Similarity	NPC67396
0.9268	High Similarity	NPC188079
0.9268	High Similarity	NPC107627
0.9264	High Similarity	NPC43319
0.9259	High Similarity	NPC186686
0.9259	High Similarity	NPC12461
0.9259	High Similarity	NPC476295
0.9255	High Similarity	NPC142252
0.9245	High Similarity	NPC24640
0.9241	High Similarity	NPC213896
0.9241	High Similarity	NPC192083
0.9207	High Similarity	NPC218226
0.9202	High Similarity	NPC293319
0.9198	High Similarity	NPC476247
0.9198	High Similarity	NPC201800
0.9198	High Similarity	NPC15374
0.9198	High Similarity	NPC206605
0.9193	High Similarity	NPC297212
0.9187	High Similarity	NPC471209
0.9182	High Similarity	NPC321779
0.9177	High Similarity	NPC106976
0.9157	High Similarity	NPC186847
0.9157	High Similarity	NPC472454
0.9157	High Similarity	NPC257667
0.9152	High Similarity	NPC475212
0.9146	High Similarity	NPC272502
0.913	High Similarity	NPC46736
0.9125	High Similarity	NPC278778
0.9125	High Similarity	NPC291878
0.9125	High Similarity	NPC195796
0.9125	High Similarity	NPC35038
0.9119	High Similarity	NPC74924
0.9119	High Similarity	NPC298692
0.9096	High Similarity	NPC102277
0.9096	High Similarity	NPC279209
0.9091	High Similarity	NPC474024
0.9085	High Similarity	NPC25361
0.9085	High Similarity	NPC156432
0.9085	High Similarity	NPC477840
0.908	High Similarity	NPC477841
0.908	High Similarity	NPC211107
0.908	High Similarity	NPC474150
0.908	High Similarity	NPC474162
0.908	High Similarity	NPC219927
0.9074	High Similarity	NPC118256
0.9074	High Similarity	NPC299436
0.9074	High Similarity	NPC119209
0.9074	High Similarity	NPC192686
0.9074	High Similarity	NPC476280
0.9068	High Similarity	NPC472598
0.9068	High Similarity	NPC291508
0.9068	High Similarity	NPC27337
0.9068	High Similarity	NPC474055
0.9062	High Similarity	NPC45849
0.9062	High Similarity	NPC200761
0.9062	High Similarity	NPC470327
0.9062	High Similarity	NPC477503
0.9057	High Similarity	NPC87708
0.9024	High Similarity	NPC197168
0.9024	High Similarity	NPC207690
0.9018	High Similarity	NPC84324
0.9018	High Similarity	NPC288131
0.9018	High Similarity	NPC471210
0.9018	High Similarity	NPC165970
0.9018	High Similarity	NPC32694
0.9018	High Similarity	NPC474038
0.9018	High Similarity	NPC26326
0.9018	High Similarity	NPC472632
0.9018	High Similarity	NPC158188
0.9018	High Similarity	NPC301256
0.9018	High Similarity	NPC278427
0.9018	High Similarity	NPC305987
0.9018	High Similarity	NPC113163
0.9018	High Similarity	NPC312273
0.9018	High Similarity	NPC66618
0.9012	High Similarity	NPC22192
0.9012	High Similarity	NPC53545
0.9012	High Similarity	NPC329091
0.9012	High Similarity	NPC197856
0.9012	High Similarity	NPC51760
0.9012	High Similarity	NPC117418
0.9006	High Similarity	NPC472626
0.9006	High Similarity	NPC142339
0.9006	High Similarity	NPC78492
0.9006	High Similarity	NPC470328
0.9006	High Similarity	NPC150977
0.9006	High Similarity	NPC208152
0.9006	High Similarity	NPC209614
0.9	High Similarity	NPC18727
0.9	High Similarity	NPC324742
0.8994	High Similarity	NPC216307
0.8994	High Similarity	NPC232645
0.8994	High Similarity	NPC72958
0.8976	High Similarity	NPC477154
0.8976	High Similarity	NPC6588
0.8976	High Similarity	NPC476306
0.8976	High Similarity	NPC117854
0.8976	High Similarity	NPC150131
0.8976	High Similarity	NPC260266
0.897	High Similarity	NPC472450
0.897	High Similarity	NPC275780
0.897	High Similarity	NPC36
0.897	High Similarity	NPC7688
0.897	High Similarity	NPC469664
0.897	High Similarity	NPC7154
0.897	High Similarity	NPC72787
0.897	High Similarity	NPC303174
0.897	High Similarity	NPC36916
0.897	High Similarity	NPC475888
0.897	High Similarity	NPC125039
0.897	High Similarity	NPC58223
0.897	High Similarity	NPC62261
0.897	High Similarity	NPC326520
0.897	High Similarity	NPC259757
0.897	High Similarity	NPC473286
0.897	High Similarity	NPC239752
0.8963	High Similarity	NPC473012
0.8963	High Similarity	NPC472964
0.8963	High Similarity	NPC474034
0.8963	High Similarity	NPC474033
0.8963	High Similarity	NPC329760
0.8963	High Similarity	NPC194427
0.896	High Similarity	NPC105591
0.8957	High Similarity	NPC471973
0.8957	High Similarity	NPC472624
0.8957	High Similarity	NPC282009
0.8957	High Similarity	NPC56085
0.8957	High Similarity	NPC475784
0.8957	High Similarity	NPC476283
0.8957	High Similarity	NPC101731
0.8957	High Similarity	NPC14353
0.8957	High Similarity	NPC119224
0.8957	High Similarity	NPC287328
0.8957	High Similarity	NPC472902
0.8957	High Similarity	NPC474960
0.8957	High Similarity	NPC228785
0.8957	High Similarity	NPC186325
0.8957	High Similarity	NPC235018
0.8957	High Similarity	NPC174953
0.8957	High Similarity	NPC45146
0.8951	High Similarity	NPC273843
0.8951	High Similarity	NPC136674
0.8951	High Similarity	NPC475184
0.8951	High Similarity	NPC129684
0.8951	High Similarity	NPC473272
0.8951	High Similarity	NPC236796
0.8951	High Similarity	NPC223787
0.8951	High Similarity	NPC284820
0.8951	High Similarity	NPC299520
0.8944	High Similarity	NPC182555
0.8944	High Similarity	NPC66441
0.8944	High Similarity	NPC226025
0.8944	High Similarity	NPC134171
0.8944	High Similarity	NPC300668
0.8938	High Similarity	NPC260979
0.8938	High Similarity	NPC236637
0.8938	High Similarity	NPC472912
0.8938	High Similarity	NPC302950
0.8938	High Similarity	NPC219582
0.8931	High Similarity	NPC88804
0.8931	High Similarity	NPC3825
0.8924	High Similarity	NPC294852
0.8924	High Similarity	NPC106328
0.8924	High Similarity	NPC321011
0.8924	High Similarity	NPC188679
0.8924	High Similarity	NPC35150
0.8924	High Similarity	NPC3036
0.8922	High Similarity	NPC476637
0.8916	High Similarity	NPC472449
0.8916	High Similarity	NPC251336
0.8916	High Similarity	NPC120593
0.8916	High Similarity	NPC37870
0.8916	High Similarity	NPC477517
0.8916	High Similarity	NPC170245
0.8916	High Similarity	NPC277480
0.8916	High Similarity	NPC39091
0.8916	High Similarity	NPC272560
0.8909	High Similarity	NPC152659
0.8909	High Similarity	NPC23298
0.8909	High Similarity	NPC473009
0.8909	High Similarity	NPC7483
0.8909	High Similarity	NPC189473
0.8909	High Similarity	NPC248638
0.8909	High Similarity	NPC472625
0.8909	High Similarity	NPC236521
0.8909	High Similarity	NPC270837

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC300307 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	350
0.1-0.2	904
0.2-0.3	1550
0.3-0.4	2620
0.4-0.5	1949
0.5-0.6	1091
0.6-0.7	488
0.7-0.8	160
0.8-0.85	34
0.85-0.9	13
0.9-0.95	2
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9241	High Similarity	NPD2393	Clinical (unspecified phase)
0.9136	High Similarity	NPD6959	Discontinued
0.897	High Similarity	NPD6167	Clinical (unspecified phase)
0.897	High Similarity	NPD6166	Phase 2
0.897	High Similarity	NPD6168	Clinical (unspecified phase)
0.8938	High Similarity	NPD1934	Approved
0.8712	High Similarity	NPD8443	Clinical (unspecified phase)
0.8698	High Similarity	NPD5844	Phase 1
0.869	High Similarity	NPD7473	Discontinued
0.8623	High Similarity	NPD6232	Discontinued
0.8553	High Similarity	NPD1511	Approved
0.8545	High Similarity	NPD4868	Clinical (unspecified phase)
0.8538	High Similarity	NPD7074	Phase 3
0.8537	High Similarity	NPD2801	Approved
0.8503	High Similarity	NPD5494	Approved
0.848	Intermediate Similarity	NPD7054	Approved
0.8466	Intermediate Similarity	NPD4380	Phase 2
0.8447	Intermediate Similarity	NPD1512	Approved
0.843	Intermediate Similarity	NPD7472	Approved
0.8424	Intermediate Similarity	NPD7819	Suspended
0.8412	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.8385	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.8382	Intermediate Similarity	NPD6797	Phase 2
0.8333	Intermediate Similarity	NPD7251	Discontinued
0.8323	Intermediate Similarity	NPD7390	Discontinued
0.8323	Intermediate Similarity	NPD3882	Suspended
0.8315	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.8303	Intermediate Similarity	NPD7411	Suspended
0.8291	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.8291	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.8276	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.8274	Intermediate Similarity	NPD7075	Discontinued
0.8272	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.8239	Intermediate Similarity	NPD1549	Phase 2
0.8214	Intermediate Similarity	NPD7768	Phase 2
0.8208	Intermediate Similarity	NPD3818	Discontinued
0.8204	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.8182	Intermediate Similarity	NPD7808	Phase 3
0.8166	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.8161	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.8155	Intermediate Similarity	NPD3817	Phase 2
0.8136	Intermediate Similarity	NPD8313	Approved
0.8136	Intermediate Similarity	NPD8312	Approved
0.8125	Intermediate Similarity	NPD6559	Discontinued
0.8095	Intermediate Similarity	NPD1465	Phase 2
0.8079	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.8059	Intermediate Similarity	NPD3749	Approved
0.8049	Intermediate Similarity	NPD7422	Clinical (unspecified phase)
0.8	Intermediate Similarity	NPD2796	Approved
0.7939	Intermediate Similarity	NPD2532	Approved
0.7939	Intermediate Similarity	NPD2533	Approved
0.7939	Intermediate Similarity	NPD2534	Approved
0.7937	Intermediate Similarity	NPD1510	Phase 2
0.7929	Intermediate Similarity	NPD6801	Discontinued
0.7923	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7901	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7874	Intermediate Similarity	NPD3787	Discontinued
0.7865	Intermediate Similarity	NPD8151	Discontinued
0.7857	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7812	Intermediate Similarity	NPD1607	Approved
0.7811	Intermediate Similarity	NPD6599	Discontinued
0.7805	Intermediate Similarity	NPD3750	Approved
0.7803	Intermediate Similarity	NPD6234	Discontinued
0.7799	Intermediate Similarity	NPD1240	Approved
0.7797	Intermediate Similarity	NPD7228	Approved
0.7797	Intermediate Similarity	NPD3751	Discontinued
0.7785	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.7771	Intermediate Similarity	NPD6799	Approved
0.7751	Intermediate Similarity	NPD3226	Approved
0.7744	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7725	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7716	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.7714	Intermediate Similarity	NPD7199	Phase 2
0.7697	Intermediate Similarity	NPD7003	Approved
0.7688	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7688	Intermediate Similarity	NPD1613	Approved
0.7688	Intermediate Similarity	NPD943	Approved
0.7669	Intermediate Similarity	NPD6099	Approved
0.7669	Intermediate Similarity	NPD6100	Approved
0.7658	Intermediate Similarity	NPD4908	Phase 1
0.765	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7636	Intermediate Similarity	NPD2800	Approved
0.7632	Intermediate Similarity	NPD6782	Approved
0.7632	Intermediate Similarity	NPD6778	Approved
0.7632	Intermediate Similarity	NPD6777	Approved
0.7632	Intermediate Similarity	NPD6781	Approved
0.7632	Intermediate Similarity	NPD6776	Approved
0.7632	Intermediate Similarity	NPD6779	Approved
0.7632	Intermediate Similarity	NPD6780	Approved
0.763	Intermediate Similarity	NPD5402	Approved
0.7627	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7627	Intermediate Similarity	NPD3926	Phase 2
0.7622	Intermediate Similarity	NPD2346	Discontinued
0.7616	Intermediate Similarity	NPD37	Approved
0.7614	Intermediate Similarity	NPD1247	Approved
0.7609	Intermediate Similarity	NPD8150	Discontinued
0.76	Intermediate Similarity	NPD919	Approved
0.7586	Intermediate Similarity	NPD4965	Approved
0.7586	Intermediate Similarity	NPD4967	Phase 2
0.7586	Intermediate Similarity	NPD4966	Approved
0.7571	Intermediate Similarity	NPD7229	Phase 3
0.7565	Intermediate Similarity	NPD7870	Phase 2
0.7565	Intermediate Similarity	NPD7871	Phase 2
0.7561	Intermediate Similarity	NPD5404	Approved
0.7561	Intermediate Similarity	NPD2935	Discontinued
0.7561	Intermediate Similarity	NPD5406	Approved
0.7561	Intermediate Similarity	NPD5405	Approved
0.7561	Intermediate Similarity	NPD5408	Approved
0.7547	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.7544	Intermediate Similarity	NPD7458	Discontinued
0.7539	Intermediate Similarity	NPD7501	Clinical (unspecified phase)
0.7529	Intermediate Similarity	NPD5403	Approved
0.7513	Intermediate Similarity	NPD7435	Discontinued
0.7513	Intermediate Similarity	NPD7783	Phase 2
0.7513	Intermediate Similarity	NPD7782	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD4625	Phase 3
0.75	Intermediate Similarity	NPD3748	Approved
0.75	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.7486	Intermediate Similarity	NPD4419	Clinical (unspecified phase)
0.7485	Intermediate Similarity	NPD8166	Discontinued
0.7485	Intermediate Similarity	NPD4628	Phase 3
0.7484	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.7472	Intermediate Similarity	NPD5710	Approved
0.7472	Intermediate Similarity	NPD5711	Approved
0.7471	Intermediate Similarity	NPD8455	Phase 2
0.746	Intermediate Similarity	NPD4360	Phase 2
0.746	Intermediate Similarity	NPD4363	Phase 3
0.7455	Intermediate Similarity	NPD1551	Phase 2
0.7427	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7427	Intermediate Similarity	NPD920	Approved
0.7423	Intermediate Similarity	NPD7698	Approved
0.7423	Intermediate Similarity	NPD230	Phase 1
0.7423	Intermediate Similarity	NPD7697	Approved
0.7423	Intermediate Similarity	NPD7696	Phase 3
0.7412	Intermediate Similarity	NPD5401	Approved
0.741	Intermediate Similarity	NPD2344	Approved
0.7403	Intermediate Similarity	NPD7177	Discontinued
0.7394	Intermediate Similarity	NPD2799	Discontinued
0.7391	Intermediate Similarity	NPD3027	Phase 3
0.7381	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7378	Intermediate Similarity	NPD6651	Approved
0.7371	Intermediate Similarity	NPD6823	Phase 2
0.7368	Intermediate Similarity	NPD6535	Approved
0.7368	Intermediate Similarity	NPD6534	Approved
0.7368	Intermediate Similarity	NPD6273	Approved
0.736	Intermediate Similarity	NPD7701	Phase 2
0.7346	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7337	Intermediate Similarity	NPD7801	Approved
0.7337	Intermediate Similarity	NPD7240	Approved
0.7321	Intermediate Similarity	NPD1243	Approved
0.731	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7294	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.7292	Intermediate Similarity	NPD8090	Clinical (unspecified phase)
0.7286	Intermediate Similarity	NPD7874	Approved
0.7286	Intermediate Similarity	NPD7875	Clinical (unspecified phase)
0.7283	Intermediate Similarity	NPD5953	Discontinued
0.7268	Intermediate Similarity	NPD7286	Phase 2
0.7254	Intermediate Similarity	NPD7699	Phase 2
0.7254	Intermediate Similarity	NPD7700	Phase 2
0.7251	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7235	Intermediate Similarity	NPD2309	Approved
0.7234	Intermediate Similarity	NPD8434	Phase 2
0.7222	Intermediate Similarity	NPD8127	Discontinued
0.7219	Intermediate Similarity	NPD5698	Clinical (unspecified phase)
0.7219	Intermediate Similarity	NPD6674	Discontinued
0.7215	Intermediate Similarity	NPD1610	Phase 2
0.7215	Intermediate Similarity	NPD1201	Approved
0.7208	Intermediate Similarity	NPD8320	Phase 1
0.7208	Intermediate Similarity	NPD8319	Approved
0.7159	Intermediate Similarity	NPD7615	Clinical (unspecified phase)
0.7158	Intermediate Similarity	NPD4287	Approved
0.7152	Intermediate Similarity	NPD4060	Phase 1
0.7151	Intermediate Similarity	NPD7685	Pre-registration
0.7143	Intermediate Similarity	NPD1470	Approved
0.7135	Intermediate Similarity	NPD6213	Phase 3
0.7135	Intermediate Similarity	NPD6214	Clinical (unspecified phase)
0.7135	Intermediate Similarity	NPD6190	Approved
0.7135	Intermediate Similarity	NPD6212	Phase 3
0.7134	Intermediate Similarity	NPD2313	Discontinued
0.7108	Intermediate Similarity	NPD5124	Phase 1
0.7108	Intermediate Similarity	NPD447	Suspended
0.7108	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.7107	Intermediate Similarity	NPD1547	Clinical (unspecified phase)
0.7101	Intermediate Similarity	NPD8155	Clinical (unspecified phase)
0.7086	Intermediate Similarity	NPD1653	Approved
0.7079	Intermediate Similarity	NPD5761	Phase 2
0.7079	Intermediate Similarity	NPD5760	Phase 2
0.7076	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7071	Intermediate Similarity	NPD7680	Approved
0.7062	Intermediate Similarity	NPD4362	Clinical (unspecified phase)
0.7062	Intermediate Similarity	NPD4361	Phase 2
0.7056	Intermediate Similarity	NPD2494	Approved
0.7056	Intermediate Similarity	NPD2493	Approved
0.7055	Intermediate Similarity	NPD2861	Phase 2
0.705	Intermediate Similarity	NPD7584	Approved
0.7041	Intermediate Similarity	NPD7237	Clinical (unspecified phase)
0.7035	Intermediate Similarity	NPD4582	Approved
0.7035	Intermediate Similarity	NPD4583	Approved
0.7031	Intermediate Similarity	NPD2490	Approved
0.7031	Intermediate Similarity	NPD2488	Approved

Structure

CID300307 OpenBabel06191716102D 30 35 0 0 1 0 0 0 0 0999 V2000 4.6513 1.2811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2630 1.3261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2694 0.4503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5013 1.7585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5142 0.0069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4958 -0.8733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2421 -1.3116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0179 2.6086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0229 2.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7461 1.3150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5023 -0.0078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0109 1.7445 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9949 -0.8845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7707 3.0357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2817 3.0329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7525 0.4392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0278 1.7179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2551 0.4193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7614 1.2981 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5247 2.6034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2708 1.2884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5142 1.7252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0014 -0.0191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7569 0.4295 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7447 -1.3250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7726 3.9057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2836 3.9028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7577 0.4101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7810 1.2820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 10 2 0 0 0 0 5 16 2 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 2 0 0 0 0 9 17 1 0 0 0 0 10 12 1 0 0 0 0 10 16 1 0 0 0 0 11 18 2 0 0 0 0 12 8 1 1 0 0 0 12 19 1 0 0 0 0 13 23 2 0 0 0 0 13 25 1 0 0 0 0 14 20 1 0 0 0 0 14 26 2 0 0 0 0 15 20 1 0 0 0 0 15 27 1 0 0 0 0 16 30 1 0 0 0 0 17 21 2 0 0 0 0 17 29 1 0 0 0 0 18 21 1 0 0 0 0 18 23 1 0 0 0 0 19 22 1 1 0 0 0 19 24 1 0 0 0 0 20 22 2 0 0 0 0 21 22 1 0 0 0 0 23 28 1 0 0 0 0 24 11 1 6 0 0 0 24 30 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	9978441
ChEMBL	CHEMBL517481
ZINC

Physicochemical Properties

Molecular Weight:	402.11
ALogP:	-1.9348
MLogP:	3.44
XLogP:	2.479
# Rotatable Bonds:	5
Polar Surface Area:	96.22
# H-Bond Aceptor:	1
# H-Bond Donor:	3
# Rings:	6
# Heavy Atoms:	30

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