NPASS Natural Product

Natural Product: NPC307286

Natural Product ID:	NPC307286
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C22H28O4
Standard InCHIKey:	NVDJGYXDFMEUPO-KGFDFFDMSA-N
Standard InCHI:	InChI=1S/C22H28O4/c1-12-6-7-16-21(2,3)8-5-9-22(16,4)17-13-10-15(24)18(25)14(11-23)20(13)26-19(12)17/h10-12,16,24-25H,5-9H2,1-4H3/t12-,16+,22+/m1/s1
Canonical SMILES:	O=Cc1c(O)c(O)cc2c1oc1c2[C@@]2(C)CCCC([C@@H]2CC[C@H]1C)(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
NPO512	Aka coralliphaga	Species	Niphatidae	Eukaryota				PMID[16408905]

Biological Activity

Activity Type	# Activity
IC50	3

Activity Type	# Activity
Individual Protein	3

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1444	Individual Protein	PI3-kinase p110-alpha subunit	Homo sapiens	IC50	=	100	nM	21121631
NPT1445	Individual Protein	PI3-kinase p110-gamma subunit	Homo sapiens	IC50	=	1000	nM	21121631
NPT1444	Individual Protein	PI3-kinase p110-alpha subunit	Homo sapiens	IC50	=	100	nM	10.1039/C2MD20044A

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 NPC307286 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	348
0.1-0.2	1328
0.2-0.3	2522
0.3-0.4	6210
0.4-0.5	7009
0.5-0.6	3006
0.6-0.7	4027
0.7-0.8	4854
0.8-0.85	1273
0.85-0.9	300
0.9-0.95	12
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.9325	High Similarity	NPC291110
0.9207	High Similarity	NPC37183
0.9152	High Similarity	NPC277480
0.9146	High Similarity	NPC473313
0.9146	High Similarity	NPC329669
0.9146	High Similarity	NPC472278
0.9102	High Similarity	NPC131866
0.9096	High Similarity	NPC247973
0.9096	High Similarity	NPC50394
0.9091	High Similarity	NPC473286
0.903	High Similarity	NPC133065
0.9024	High Similarity	NPC472275
0.8976	High Similarity	NPC39306
0.897	High Similarity	NPC312056
0.897	High Similarity	NPC84515
0.8957	High Similarity	NPC79053
0.8929	High Similarity	NPC247136
0.8916	High Similarity	NPC18100
0.8916	High Similarity	NPC205265
0.8916	High Similarity	NPC472281
0.8909	High Similarity	NPC32694
0.8909	High Similarity	NPC188486
0.8902	High Similarity	NPC172770
0.8902	High Similarity	NPC196879
0.8902	High Similarity	NPC185258
0.8902	High Similarity	NPC228209
0.8889	High Similarity	NPC478050
0.8882	High Similarity	NPC37606
0.8882	High Similarity	NPC261471
0.8882	High Similarity	NPC277510
0.8882	High Similarity	NPC310794
0.8876	High Similarity	NPC472276
0.8876	High Similarity	NPC218533
0.8876	High Similarity	NPC78830
0.8862	High Similarity	NPC45449
0.8862	High Similarity	NPC38914
0.8862	High Similarity	NPC326520
0.8862	High Similarity	NPC472277
0.8857	High Similarity	NPC240808
0.8855	High Similarity	NPC470694
0.8855	High Similarity	NPC81679
0.8848	High Similarity	NPC235018
0.8848	High Similarity	NPC80375
0.8848	High Similarity	NPC45146
0.8848	High Similarity	NPC476283
0.8837	High Similarity	NPC77179
0.8837	High Similarity	NPC23553
0.8837	High Similarity	NPC475783
0.8834	High Similarity	NPC113906
0.8827	High Similarity	NPC125300
0.881	High Similarity	NPC170245
0.8802	High Similarity	NPC220313
0.8795	High Similarity	NPC187354
0.8793	High Similarity	NPC240508
0.8793	High Similarity	NPC8927
0.8793	High Similarity	NPC246153
0.8788	High Similarity	NPC16935
0.8786	High Similarity	NPC183843
0.878	High Similarity	NPC45131
0.878	High Similarity	NPC142339
0.878	High Similarity	NPC160015
0.878	High Similarity	NPC247677
0.8779	High Similarity	NPC164384
0.8773	High Similarity	NPC183874
0.8772	High Similarity	NPC233956
0.8765	High Similarity	NPC281835
0.8757	High Similarity	NPC86477
0.8757	High Similarity	NPC241820
0.875	High Similarity	NPC36320
0.8743	High Similarity	NPC238995
0.8735	High Similarity	NPC56085
0.8735	High Similarity	NPC297212
0.8735	High Similarity	NPC228785
0.8735	High Similarity	NPC14353
0.8728	High Similarity	NPC221820
0.8727	High Similarity	NPC236796
0.8727	High Similarity	NPC262286
0.8727	High Similarity	NPC296957
0.8727	High Similarity	NPC469584
0.8727	High Similarity	NPC260902
0.8727	High Similarity	NPC196448
0.8727	High Similarity	NPC36852
0.8727	High Similarity	NPC180011
0.8727	High Similarity	NPC219867
0.8721	High Similarity	NPC289244
0.872	High Similarity	NPC198490
0.872	High Similarity	NPC148938
0.8713	High Similarity	NPC28589
0.8713	High Similarity	NPC174700
0.8713	High Similarity	NPC248593
0.8706	High Similarity	NPC288813
0.8698	High Similarity	NPC472452
0.8698	High Similarity	NPC235610
0.8693	High Similarity	NPC304322
0.869	High Similarity	NPC270837
0.869	High Similarity	NPC7483
0.869	High Similarity	NPC263092
0.869	High Similarity	NPC59295
0.869	High Similarity	NPC39305
0.869	High Similarity	NPC475985
0.869	High Similarity	NPC1706
0.869	High Similarity	NPC303460
0.869	High Similarity	NPC273959
0.869	High Similarity	NPC1755
0.869	High Similarity	NPC476295
0.869	High Similarity	NPC306321
0.8683	High Similarity	NPC266314
0.8683	High Similarity	NPC61010
0.8683	High Similarity	NPC40491
0.8683	High Similarity	NPC278052
0.8678	High Similarity	NPC476273
0.8675	High Similarity	NPC46736
0.8675	High Similarity	NPC197856
0.8675	High Similarity	NPC476349
0.8675	High Similarity	NPC329091
0.8675	High Similarity	NPC476350
0.8675	High Similarity	NPC100123
0.8671	High Similarity	NPC49667
0.8671	High Similarity	NPC8127
0.8667	High Similarity	NPC115853
0.8667	High Similarity	NPC180924
0.8667	High Similarity	NPC138243
0.8663	High Similarity	NPC471969
0.8659	High Similarity	NPC89474
0.8659	High Similarity	NPC235333
0.8655	High Similarity	NPC28042
0.865	High Similarity	NPC106372
0.865	High Similarity	NPC170169
0.865	High Similarity	NPC58668
0.8647	High Similarity	NPC471975
0.8647	High Similarity	NPC478060
0.8647	High Similarity	NPC470374
0.8647	High Similarity	NPC186392
0.8647	High Similarity	NPC478059
0.8647	High Similarity	NPC470377
0.8644	High Similarity	NPC47905
0.8644	High Similarity	NPC73929
0.8644	High Similarity	NPC139683
0.8642	High Similarity	NPC178202
0.8639	High Similarity	NPC136641
0.8639	High Similarity	NPC25361
0.8639	High Similarity	NPC29411
0.8631	High Similarity	NPC329760
0.8631	High Similarity	NPC220912
0.8631	High Similarity	NPC272722
0.8631	High Similarity	NPC261470
0.8631	High Similarity	NPC294965
0.8629	High Similarity	NPC97523
0.8623	High Similarity	NPC304839
0.8623	High Similarity	NPC320359
0.8623	High Similarity	NPC220582
0.8623	High Similarity	NPC119224
0.8623	High Similarity	NPC474287
0.8623	High Similarity	NPC476280
0.8623	High Similarity	NPC476980
0.8623	High Similarity	NPC328102
0.8623	High Similarity	NPC475886
0.8621	High Similarity	NPC246877
0.8614	High Similarity	NPC96342
0.8614	High Similarity	NPC270044
0.8614	High Similarity	NPC222814
0.8614	High Similarity	NPC241904
0.8614	High Similarity	NPC212967
0.8614	High Similarity	NPC472914
0.8614	High Similarity	NPC223787
0.8614	High Similarity	NPC472911
0.8614	High Similarity	NPC300727
0.8614	High Similarity	NPC246647
0.8614	High Similarity	NPC129684
0.8614	High Similarity	NPC472910
0.8614	High Similarity	NPC164110
0.8614	High Similarity	NPC245758
0.8614	High Similarity	NPC304008
0.8614	High Similarity	NPC472913
0.8614	High Similarity	NPC78225
0.8614	High Similarity	NPC217677
0.8614	High Similarity	NPC187745
0.8614	High Similarity	NPC165977
0.8614	High Similarity	NPC96167
0.8614	High Similarity	NPC299520
0.8614	High Similarity	NPC181960
0.8614	High Similarity	NPC161960
0.8613	High Similarity	NPC290304
0.8613	High Similarity	NPC287243
0.8613	High Similarity	NPC227906
0.8613	High Similarity	NPC139350
0.8613	High Similarity	NPC236327
0.8606	High Similarity	NPC297531
0.8606	High Similarity	NPC213936
0.8606	High Similarity	NPC134287
0.8606	High Similarity	NPC130589
0.8605	High Similarity	NPC292794
0.8598	High Similarity	NPC207624
0.8598	High Similarity	NPC67654
0.8598	High Similarity	NPC253872
0.8598	High Similarity	NPC5871
0.8598	High Similarity	NPC106976
0.8598	High Similarity	NPC249570
0.8596	High Similarity	NPC211309
0.8589	High Similarity	NPC230713

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC307286 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	344
0.1-0.2	951
0.2-0.3	1784
0.3-0.4	2692
0.4-0.5	1914
0.5-0.6	967
0.6-0.7	379
0.7-0.8	117
0.8-0.85	12
0.85-0.9	1
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8545	High Similarity	NPD2393	Clinical (unspecified phase)
0.8443	Intermediate Similarity	NPD3882	Suspended
0.8434	Intermediate Similarity	NPD2801	Approved
0.8402	Intermediate Similarity	NPD5494	Approved
0.8353	Intermediate Similarity	NPD1247	Approved
0.8263	Intermediate Similarity	NPD1934	Approved
0.8199	Intermediate Similarity	NPD2800	Approved
0.8114	Intermediate Similarity	NPD3818	Discontinued
0.811	Intermediate Similarity	NPD1511	Approved
0.8072	Intermediate Similarity	NPD920	Approved
0.8034	Intermediate Similarity	NPD6559	Discontinued
0.8023	Intermediate Similarity	NPD919	Approved
0.8012	Intermediate Similarity	NPD1512	Approved
0.7955	Intermediate Similarity	NPD7473	Discontinued
0.7952	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.7943	Intermediate Similarity	NPD3926	Phase 2
0.7931	Intermediate Similarity	NPD6959	Discontinued
0.7907	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7898	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.7898	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.7898	Intermediate Similarity	NPD6166	Phase 2
0.7895	Intermediate Similarity	NPD7819	Suspended
0.7886	Intermediate Similarity	NPD6232	Discontinued
0.7865	Intermediate Similarity	NPD5844	Phase 1
0.7844	Intermediate Similarity	NPD2534	Approved
0.7844	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7844	Intermediate Similarity	NPD2533	Approved
0.7844	Intermediate Similarity	NPD2532	Approved
0.7824	Intermediate Similarity	NPD4380	Phase 2
0.7791	Intermediate Similarity	NPD1465	Phase 2
0.7759	Intermediate Similarity	NPD3749	Approved
0.7759	Intermediate Similarity	NPD7075	Discontinued
0.7746	Intermediate Similarity	NPD3817	Phase 2
0.7746	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.7744	Intermediate Similarity	NPD2344	Approved
0.7725	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.7722	Intermediate Similarity	NPD7074	Phase 3
0.7719	Intermediate Similarity	NPD6599	Discontinued
0.7717	Intermediate Similarity	NPD8434	Phase 2
0.7697	Intermediate Similarity	NPD1549	Phase 2
0.7692	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.7688	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.7667	Intermediate Similarity	NPD7054	Approved
0.7651	Intermediate Similarity	NPD1243	Approved
0.7636	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.7636	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.7633	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.763	Intermediate Similarity	NPD6801	Discontinued
0.7624	Intermediate Similarity	NPD7472	Approved
0.7622	Intermediate Similarity	NPD1510	Phase 2
0.7607	Intermediate Similarity	NPD6651	Approved
0.7593	Intermediate Similarity	NPD943	Approved
0.7593	Intermediate Similarity	NPD1240	Approved
0.759	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7582	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7582	Intermediate Similarity	NPD6797	Phase 2
0.7576	Intermediate Similarity	NPD2796	Approved
0.7576	Intermediate Similarity	NPD2935	Discontinued
0.7574	Intermediate Similarity	NPD6799	Approved
0.7572	Intermediate Similarity	NPD7411	Suspended
0.756	Intermediate Similarity	NPD2309	Approved
0.7557	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.7541	Intermediate Similarity	NPD7251	Discontinued
0.75	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD1607	Approved
0.75	Intermediate Similarity	NPD7768	Phase 2
0.7447	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7443	Intermediate Similarity	NPD5402	Approved
0.7439	Intermediate Similarity	NPD230	Phase 1
0.7427	Intermediate Similarity	NPD7422	Clinical (unspecified phase)
0.7425	Intermediate Similarity	NPD2343	Clinical (unspecified phase)
0.7416	Intermediate Similarity	NPD6234	Discontinued
0.741	Intermediate Similarity	NPD2799	Discontinued
0.741	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.7405	Intermediate Similarity	NPD7808	Phase 3
0.7386	Intermediate Similarity	NPD5760	Phase 2
0.7386	Intermediate Similarity	NPD5761	Phase 2
0.738	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7377	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.7365	Intermediate Similarity	NPD1551	Phase 2
0.7365	Intermediate Similarity	NPD6099	Approved
0.7365	Intermediate Similarity	NPD6100	Approved
0.7312	Intermediate Similarity	NPD4419	Clinical (unspecified phase)
0.7305	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.7294	Intermediate Similarity	NPD4628	Phase 3
0.7294	Intermediate Similarity	NPD3750	Approved
0.7293	Intermediate Similarity	NPD5710	Approved
0.7293	Intermediate Similarity	NPD5711	Approved
0.7283	Intermediate Similarity	NPD7286	Phase 2
0.7257	Intermediate Similarity	NPD3226	Approved
0.7238	Intermediate Similarity	NPD7199	Phase 2
0.7235	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7232	Intermediate Similarity	NPD37	Approved
0.7222	Intermediate Similarity	NPD5537	Clinical (unspecified phase)
0.7207	Intermediate Similarity	NPD4967	Phase 2
0.7207	Intermediate Similarity	NPD4965	Approved
0.7207	Intermediate Similarity	NPD4966	Approved
0.7204	Intermediate Similarity	NPD5953	Discontinued
0.7198	Intermediate Similarity	NPD7229	Phase 3
0.7194	Intermediate Similarity	NPD7501	Clinical (unspecified phase)
0.7193	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7188	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7168	Intermediate Similarity	NPD7390	Discontinued
0.7158	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7135	Intermediate Similarity	NPD3751	Discontinued
0.7135	Intermediate Similarity	NPD7228	Approved
0.7118	Intermediate Similarity	NPD1471	Phase 3
0.7118	Intermediate Similarity	NPD2346	Discontinued
0.7101	Intermediate Similarity	NPD4665	Approved
0.7101	Intermediate Similarity	NPD4111	Phase 1
0.7093	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7074	Intermediate Similarity	NPD3658	Clinical (unspecified phase)
0.7073	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.7073	Intermediate Similarity	NPD9494	Approved
0.7066	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7066	Intermediate Similarity	NPD1613	Approved
0.7056	Intermediate Similarity	NPD2296	Approved
0.7048	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7045	Intermediate Similarity	NPD5403	Approved
0.7043	Intermediate Similarity	NPD7893	Clinical (unspecified phase)
0.7033	Intermediate Similarity	NPD7907	Approved
0.703	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.7029	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7027	Intermediate Similarity	NPD2403	Approved
0.7024	Intermediate Similarity	NPD447	Suspended
0.7011	Intermediate Similarity	NPD3787	Discontinued
0.7	Intermediate Similarity	NPD3748	Approved
0.7	Intermediate Similarity	NPD8312	Approved
0.7	Intermediate Similarity	NPD8313	Approved
0.6988	Remote Similarity	NPD3027	Phase 3
0.6968	Remote Similarity	NPD1729	Discontinued
0.6946	Remote Similarity	NPD4907	Clinical (unspecified phase)
0.6946	Remote Similarity	NPD2313	Discontinued
0.6944	Remote Similarity	NPD6279	Approved
0.6944	Remote Similarity	NPD6280	Approved
0.6935	Remote Similarity	NPD6776	Approved
0.6935	Remote Similarity	NPD6782	Approved
0.6935	Remote Similarity	NPD6780	Approved
0.6935	Remote Similarity	NPD6781	Approved
0.6935	Remote Similarity	NPD6777	Approved
0.6935	Remote Similarity	NPD6779	Approved
0.6935	Remote Similarity	NPD6778	Approved
0.6932	Remote Similarity	NPD5401	Approved
0.6912	Remote Similarity	NPD8151	Discontinued
0.6907	Remote Similarity	NPD4287	Approved
0.6904	Remote Similarity	NPD4361	Phase 2
0.6904	Remote Similarity	NPD4362	Clinical (unspecified phase)
0.6891	Remote Similarity	NPD8150	Discontinued
0.6875	Remote Similarity	NPD6143	Clinical (unspecified phase)
0.6872	Remote Similarity	NPD5808	Clinical (unspecified phase)
0.6872	Remote Similarity	NPD7458	Discontinued
0.6857	Remote Similarity	NPD6190	Approved
0.6853	Remote Similarity	NPD4360	Phase 2
0.6853	Remote Similarity	NPD4363	Phase 3
0.6845	Remote Similarity	NPD1699	Clinical (unspecified phase)
0.6832	Remote Similarity	NPD7435	Discontinued
0.6829	Remote Similarity	NPD4379	Clinical (unspecified phase)
0.6828	Remote Similarity	NPD6808	Phase 2
0.6826	Remote Similarity	NPD4908	Phase 1
0.6816	Remote Similarity	NPD1653	Approved
0.6806	Remote Similarity	NPD7685	Pre-registration
0.68	Remote Similarity	NPD8166	Discontinued
0.68	Remote Similarity	NPD7003	Approved
0.6798	Remote Similarity	NPD6273	Approved
0.6791	Remote Similarity	NPD5242	Approved
0.6788	Remote Similarity	NPD6696	Suspended
0.6786	Remote Similarity	NPD4625	Phase 3
0.6782	Remote Similarity	NPD3057	Approved
0.6782	Remote Similarity	NPD2491	Approved
0.6774	Remote Similarity	NPD8127	Discontinued
0.6768	Remote Similarity	NPD9269	Phase 2
0.6768	Remote Similarity	NPD3972	Approved
0.6766	Remote Similarity	NPD2861	Phase 2
0.6765	Remote Similarity	NPD4060	Phase 1
0.6763	Remote Similarity	NPD7783	Phase 2
0.6763	Remote Similarity	NPD7782	Clinical (unspecified phase)
0.6762	Remote Similarity	NPD8404	Phase 2
0.6749	Remote Similarity	NPD7697	Approved
0.6749	Remote Similarity	NPD7696	Phase 3
0.6749	Remote Similarity	NPD7698	Approved
0.6747	Remote Similarity	NPD1203	Approved
0.6746	Remote Similarity	NPD6410	Clinical (unspecified phase)
0.6743	Remote Similarity	NPD2654	Approved
0.6729	Remote Similarity	NPD5619	Clinical (unspecified phase)
0.6726	Remote Similarity	NPD6832	Phase 2
0.6725	Remote Similarity	NPD1899	Clinical (unspecified phase)
0.6719	Remote Similarity	NPD6764	Approved
0.6719	Remote Similarity	NPD6765	Approved
0.6719	Remote Similarity	NPD7240	Approved
0.6716	Remote Similarity	NPD7871	Phase 2
0.6716	Remote Similarity	NPD7870	Phase 2
0.6707	Remote Similarity	NPD2798	Approved
0.6707	Remote Similarity	NPD1610	Phase 2
0.6703	Remote Similarity	NPD7615	Clinical (unspecified phase)
0.6701	Remote Similarity	NPD7090	Clinical (unspecified phase)
0.67	Remote Similarity	NPD6823	Phase 2
0.67	Remote Similarity	NPD3533	Approved
0.67	Remote Similarity	NPD3448	Approved
0.67	Remote Similarity	NPD2972	Approved

Structure

CID307286 OpenBabel06191716112D 26 29 0 0 1 0 0 0 0 0999 V2000 1.0632 -1.6773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4576 0.4698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9576 1.3359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6594 0.4349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0915 2.8359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5604 -0.8860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2406 -0.1530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9576 2.3359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2255 2.3359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3575 2.5390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0429 0.7395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5632 -0.8113 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4769 1.5461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2427 1.3394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5620 2.9320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0915 0.8359 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2946 0.9705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3621 2.3322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9999 0.0150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3232 0.9463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9576 1.3359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2255 1.3359 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9624 1.1326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6814 3.9249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2817 2.7252 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 2 21 1 0 0 0 0 3 21 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 12 1 0 0 0 0 7 16 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 10 13 2 0 0 0 0 10 15 1 0 0 0 0 11 14 1 0 0 0 0 11 23 2 0 0 0 0 12 1 1 1 0 0 0 12 19 1 0 0 0 0 13 17 1 0 0 0 0 13 20 1 0 0 0 0 14 18 1 0 0 0 0 14 20 2 0 0 0 0 15 18 2 0 0 0 0 15 24 1 0 0 0 0 16 21 1 0 0 0 0 16 22 1 6 0 0 0 17 19 2 0 0 0 0 17 22 1 0 0 0 0 18 25 1 0 0 0 0 19 26 1 0 0 0 0 20 26 1 0 0 0 0 22 4 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	11638999
ChEMBL	CHEMBL1630537
ZINC

Physicochemical Properties

Molecular Weight:	356.20
ALogP:	0.2698
MLogP:	3.44
XLogP:	6.614
# Rotatable Bonds:	7
Polar Surface Area:	70.67
# H-Bond Aceptor:	1
# H-Bond Donor:	2
# Rings:	4
# Heavy Atoms:	26

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