NPASS Natural Product

Natural Product: NPC12429

Natural Product ID:	NPC12429
Common Name:	Credneramide A
IUPAC Name:	(E,7E)-7-(chloromethylidene)-N-(2-phenylethyl)dec-4-enamide
Synonyms:	Credneramide A
Molecular Formula:	C19H26ClNO
Standard InCHIKey:	OJYMBSRQFFWVDQ-DYLVBWQHSA-N
Standard InCHI:	InChI=1S/C19H26ClNO/c1-2-9-18(16-20)12-7-4-8-13-19(22)21-15-14-17-10-5-3-6-11-17/h3-7,10-11,16H,2,8-9,12-15H2,1H3,(H,21,22)/b7-4+,18-16+
Canonical SMILES:	CCC/C(=CCl)/C/C=C/CCC(=NCCc1ccccc1)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
NPO32873	Trichodesmium sp.	Species	Microcoleaceae	Bacteria				PMID[22148360]

Biological Activity

Activity Type	# Activity
IC50	1

Activity Type	# Activity
Others	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		IC50	=	4000	nM	DrugMatrix in vitro pharmacology data

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 NPC12429 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	53
0.1-0.2	1058
0.2-0.3	6411
0.3-0.4	14108
0.4-0.5	7275
0.5-0.6	1603
0.6-0.7	313
0.7-0.8	45
0.8-0.85	14
0.85-0.9	9
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.875	High Similarity	NPC470877
0.8652	High Similarity	NPC121872
0.8652	High Similarity	NPC159178
0.8652	High Similarity	NPC74936
0.8652	High Similarity	NPC78041
0.8652	High Similarity	NPC141139
0.8652	High Similarity	NPC209764
0.8652	High Similarity	NPC471307
0.8523	High Similarity	NPC471638
0.837	Intermediate Similarity	NPC471309
0.8352	Intermediate Similarity	NPC245259
0.8315	Intermediate Similarity	NPC473031
0.828	Intermediate Similarity	NPC58674
0.8247	Intermediate Similarity	NPC471310
0.8202	Intermediate Similarity	NPC203076
0.8191	Intermediate Similarity	NPC25565
0.8161	Intermediate Similarity	NPC14326
0.8105	Intermediate Similarity	NPC475439
0.8105	Intermediate Similarity	NPC473501
0.8085	Intermediate Similarity	NPC303045
0.8085	Intermediate Similarity	NPC161972
0.8043	Intermediate Similarity	NPC316108
0.8043	Intermediate Similarity	NPC172128
0.7957	Intermediate Similarity	NPC226438
0.7917	Intermediate Similarity	NPC311242
0.7889	Intermediate Similarity	NPC3210
0.77	Intermediate Similarity	NPC471317
0.77	Intermediate Similarity	NPC202613
0.7634	Intermediate Similarity	NPC325441
0.7624	Intermediate Similarity	NPC88267
0.7624	Intermediate Similarity	NPC113326
0.7624	Intermediate Similarity	NPC194390
0.7624	Intermediate Similarity	NPC224610
0.7529	Intermediate Similarity	NPC244738
0.7528	Intermediate Similarity	NPC192623
0.75	Intermediate Similarity	NPC469457
0.7476	Intermediate Similarity	NPC231705
0.7474	Intermediate Similarity	NPC258627
0.7407	Intermediate Similarity	NPC471318
0.74	Intermediate Similarity	NPC12730
0.7374	Intermediate Similarity	NPC33168
0.734	Intermediate Similarity	NPC198747
0.7308	Intermediate Similarity	NPC327481
0.7264	Intermediate Similarity	NPC258056
0.7238	Intermediate Similarity	NPC142297
0.7212	Intermediate Similarity	NPC211551
0.7196	Intermediate Similarity	NPC474149
0.7184	Intermediate Similarity	NPC178902
0.7143	Intermediate Similarity	NPC191215
0.7143	Intermediate Similarity	NPC274089
0.7113	Intermediate Similarity	NPC78154
0.71	Intermediate Similarity	NPC471320
0.71	Intermediate Similarity	NPC471319
0.7093	Intermediate Similarity	NPC229235
0.7079	Intermediate Similarity	NPC271642
0.7079	Intermediate Similarity	NPC139658
0.7064	Intermediate Similarity	NPC474584
0.7048	Intermediate Similarity	NPC474559
0.7045	Intermediate Similarity	NPC112609
0.7045	Intermediate Similarity	NPC113000
0.7045	Intermediate Similarity	NPC299134
0.7045	Intermediate Similarity	NPC122327
0.7037	Intermediate Similarity	NPC319579
0.7019	Intermediate Similarity	NPC164859
0.7009	Intermediate Similarity	NPC24101
0.7009	Intermediate Similarity	NPC96224
0.7	Intermediate Similarity	NPC35850
0.7	Intermediate Similarity	NPC276949
0.6981	Remote Similarity	NPC474973
0.6981	Remote Similarity	NPC474804
0.6981	Remote Similarity	NPC130898
0.697	Remote Similarity	NPC265521
0.6966	Remote Similarity	NPC98976
0.6966	Remote Similarity	NPC276699
0.6937	Remote Similarity	NPC33742
0.6915	Remote Similarity	NPC474088
0.6887	Remote Similarity	NPC143516
0.6882	Remote Similarity	NPC231986
0.6875	Remote Similarity	NPC317254
0.6827	Remote Similarity	NPC214200
0.6827	Remote Similarity	NPC228400
0.6822	Remote Similarity	NPC45033
0.6818	Remote Similarity	NPC208302
0.6818	Remote Similarity	NPC125144
0.6818	Remote Similarity	NPC121708
0.6818	Remote Similarity	NPC329011
0.6814	Remote Similarity	NPC470544
0.6813	Remote Similarity	NPC98269
0.6813	Remote Similarity	NPC325662
0.6813	Remote Similarity	NPC290638
0.6792	Remote Similarity	NPC275467
0.6786	Remote Similarity	NPC118202
0.6778	Remote Similarity	NPC189371
0.6765	Remote Similarity	NPC3371
0.6762	Remote Similarity	NPC318154
0.6754	Remote Similarity	NPC254088
0.6754	Remote Similarity	NPC470545
0.6754	Remote Similarity	NPC169328
0.6747	Remote Similarity	NPC210849
0.6739	Remote Similarity	NPC12857
0.6737	Remote Similarity	NPC15839
0.6726	Remote Similarity	NPC197470
0.6726	Remote Similarity	NPC188010
0.6705	Remote Similarity	NPC219246
0.6698	Remote Similarity	NPC178681
0.6697	Remote Similarity	NPC153690
0.6696	Remote Similarity	NPC314992
0.6696	Remote Similarity	NPC310467
0.6696	Remote Similarity	NPC470546
0.6696	Remote Similarity	NPC237420
0.6667	Remote Similarity	NPC108339
0.6667	Remote Similarity	NPC82963
0.6667	Remote Similarity	NPC155847
0.6667	Remote Similarity	NPC215351
0.6667	Remote Similarity	NPC108218
0.6667	Remote Similarity	NPC289381
0.6667	Remote Similarity	NPC20142
0.6667	Remote Similarity	NPC2265
0.6638	Remote Similarity	NPC283760
0.6635	Remote Similarity	NPC290515
0.6635	Remote Similarity	NPC303611
0.6635	Remote Similarity	NPC164514
0.6635	Remote Similarity	NPC108606
0.6635	Remote Similarity	NPC226096
0.6634	Remote Similarity	NPC473661
0.6634	Remote Similarity	NPC323164
0.6609	Remote Similarity	NPC311737
0.6609	Remote Similarity	NPC38458
0.6607	Remote Similarity	NPC273814
0.6604	Remote Similarity	NPC327226
0.6604	Remote Similarity	NPC329375
0.6596	Remote Similarity	NPC184030
0.6596	Remote Similarity	NPC309279
0.6596	Remote Similarity	NPC164449
0.6585	Remote Similarity	NPC212114
0.6585	Remote Similarity	NPC300345
0.6585	Remote Similarity	NPC120441
0.6585	Remote Similarity	NPC65873
0.6581	Remote Similarity	NPC160120
0.6581	Remote Similarity	NPC476990
0.6581	Remote Similarity	NPC289330
0.6581	Remote Similarity	NPC53596
0.6581	Remote Similarity	NPC200964
0.6581	Remote Similarity	NPC45777
0.6581	Remote Similarity	NPC471308
0.6581	Remote Similarity	NPC477061
0.6581	Remote Similarity	NPC17388
0.6581	Remote Similarity	NPC478015
0.6581	Remote Similarity	NPC478016
0.6581	Remote Similarity	NPC478014
0.6569	Remote Similarity	NPC476483
0.6569	Remote Similarity	NPC7067
0.6566	Remote Similarity	NPC262393
0.6562	Remote Similarity	NPC146703
0.6562	Remote Similarity	NPC104070
0.6562	Remote Similarity	NPC477770
0.6559	Remote Similarity	NPC224544
0.6549	Remote Similarity	NPC474544
0.6549	Remote Similarity	NPC1986
0.6548	Remote Similarity	NPC200624
0.6545	Remote Similarity	NPC473676
0.6538	Remote Similarity	NPC293628
0.6538	Remote Similarity	NPC122493
0.6538	Remote Similarity	NPC10781
0.6538	Remote Similarity	NPC472258
0.6526	Remote Similarity	NPC307456
0.6525	Remote Similarity	NPC202521
0.6525	Remote Similarity	NPC71684
0.6522	Remote Similarity	NPC14672
0.6522	Remote Similarity	NPC239357
0.6522	Remote Similarity	NPC285926
0.6522	Remote Similarity	NPC315276
0.6514	Remote Similarity	NPC473498
0.6514	Remote Similarity	NPC471447
0.6496	Remote Similarity	NPC43275
0.6496	Remote Similarity	NPC268572
0.6495	Remote Similarity	NPC169016
0.6491	Remote Similarity	NPC142599
0.6489	Remote Similarity	NPC469894
0.6481	Remote Similarity	NPC150254
0.6481	Remote Similarity	NPC147000
0.6481	Remote Similarity	NPC304761
0.6481	Remote Similarity	NPC226778
0.6477	Remote Similarity	NPC82770
0.6477	Remote Similarity	NPC78954
0.6477	Remote Similarity	NPC239931
0.6476	Remote Similarity	NPC322598
0.6471	Remote Similarity	NPC22786
0.6471	Remote Similarity	NPC252878
0.6466	Remote Similarity	NPC283468
0.6465	Remote Similarity	NPC305602
0.6465	Remote Similarity	NPC17497
0.6463	Remote Similarity	NPC269586
0.6463	Remote Similarity	NPC198841
0.6458	Remote Similarity	NPC121478
0.6458	Remote Similarity	NPC73637
0.6458	Remote Similarity	NPC475199
0.6458	Remote Similarity	NPC283012
0.6444	Remote Similarity	NPC155429
0.6442	Remote Similarity	NPC317400

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC12429 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	81
0.1-0.2	527
0.2-0.3	1077
0.3-0.4	2603
0.4-0.5	3076
0.5-0.6	1381
0.6-0.7	364
0.7-0.8	48
0.8-0.85	3
0.85-0.9	1
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8953	High Similarity	NPD187	Approved
0.8462	Intermediate Similarity	NPD6690	Approved
0.8261	Intermediate Similarity	NPD1814	Approved
0.8261	Intermediate Similarity	NPD1812	Approved
0.7917	Intermediate Similarity	NPD2487	Clinical (unspecified phase)
0.7857	Intermediate Similarity	NPD4760	Clinical (unspecified phase)
0.7841	Intermediate Similarity	NPD472	Approved
0.7789	Intermediate Similarity	NPD1080	Approved
0.7708	Intermediate Similarity	NPD1081	Clinical (unspecified phase)
0.7708	Intermediate Similarity	NPD4814	Discontinued
0.7629	Intermediate Similarity	NPD2507	Clinical (unspecified phase)
0.7629	Intermediate Similarity	NPD2895	Discontinued
0.7529	Intermediate Similarity	NPD9728	Phase 1
0.734	Intermediate Similarity	NPD9538	Approved
0.7263	Intermediate Similarity	NPD1101	Approved
0.7255	Intermediate Similarity	NPD4119	Approved
0.7238	Intermediate Similarity	NPD6038	Clinical (unspecified phase)
0.7216	Intermediate Similarity	NPD530	Approved
0.72	Intermediate Similarity	NPD1076	Approved
0.7196	Intermediate Similarity	NPD3642	Approved
0.7196	Intermediate Similarity	NPD3643	Approved
0.7196	Intermediate Similarity	NPD3644	Approved
0.7191	Intermediate Similarity	NPD4147	Approved
0.7191	Intermediate Similarity	NPD4144	Approved
0.717	Intermediate Similarity	NPD2678	Approved
0.717	Intermediate Similarity	NPD2679	Approved
0.7143	Intermediate Similarity	NPD752	Approved
0.7143	Intermediate Similarity	NPD5372	Approved
0.7143	Intermediate Similarity	NPD5371	Approved
0.713	Intermediate Similarity	NPD3651	Discontinued
0.7115	Intermediate Similarity	NPD179	Clinical (unspecified phase)
0.7064	Intermediate Similarity	NPD3066	Phase 2
0.7064	Intermediate Similarity	NPD4165	Phase 2
0.7059	Intermediate Similarity	NPD1067	Discontinued
0.7048	Intermediate Similarity	NPD564	Approved
0.7048	Intermediate Similarity	NPD5717	Approved
0.7048	Intermediate Similarity	NPD563	Approved
0.7045	Intermediate Similarity	NPD9592	Approved
0.7045	Intermediate Similarity	NPD9588	Approved
0.7045	Intermediate Similarity	NPD80	Approved
0.7045	Intermediate Similarity	NPD9594	Approved
0.7045	Intermediate Similarity	NPD9591	Approved
0.7045	Intermediate Similarity	NPD9590	Approved
0.7045	Intermediate Similarity	NPD9589	Approved
0.7045	Intermediate Similarity	NPD9593	Approved
0.7033	Intermediate Similarity	NPD1052	Approved
0.7033	Intermediate Similarity	NPD1053	Approved
0.7033	Intermediate Similarity	NPD1051	Approved
0.7019	Intermediate Similarity	NPD5103	Approved
0.7019	Intermediate Similarity	NPD2244	Clinical (unspecified phase)
0.7019	Intermediate Similarity	NPD1415	Approved
0.7	Intermediate Similarity	NPD603	Approved
0.6961	Remote Similarity	NPD4117	Approved
0.6952	Remote Similarity	NPD3407	Phase 3
0.6923	Remote Similarity	NPD1419	Approved
0.6923	Remote Similarity	NPD1417	Approved
0.6923	Remote Similarity	NPD9721	Approved
0.6923	Remote Similarity	NPD9722	Approved
0.6923	Remote Similarity	NPD295	Approved
0.6923	Remote Similarity	NPD293	Approved
0.6923	Remote Similarity	NPD296	Approved
0.6916	Remote Similarity	NPD6406	Approved
0.69	Remote Similarity	NPD720	Approved
0.69	Remote Similarity	NPD1066	Discontinued
0.69	Remote Similarity	NPD719	Approved
0.69	Remote Similarity	NPD1409	Phase 3
0.6887	Remote Similarity	NPD999	Phase 2
0.6887	Remote Similarity	NPD1018	Approved
0.6882	Remote Similarity	NPD4027	Approved
0.6882	Remote Similarity	NPD4026	Approved
0.6882	Remote Similarity	NPD3035	Approved
0.6881	Remote Similarity	NPD2583	Phase 2
0.6869	Remote Similarity	NPD517	Discontinued
0.6863	Remote Similarity	NPD528	Clinical (unspecified phase)
0.6848	Remote Similarity	NPD589	Approved
0.6848	Remote Similarity	NPD590	Approved
0.6847	Remote Similarity	NPD3149	Approved
0.6847	Remote Similarity	NPD3150	Approved
0.6847	Remote Similarity	NPD3147	Approved
0.6847	Remote Similarity	NPD2659	Approved
0.6847	Remote Similarity	NPD3148	Approved
0.6847	Remote Similarity	NPD2658	Approved
0.6842	Remote Similarity	NPD2539	Approved
0.6842	Remote Similarity	NPD2538	Approved
0.6818	Remote Similarity	NPD292	Approved
0.6818	Remote Similarity	NPD294	Approved
0.6809	Remote Similarity	NPD4169	Approved
0.6809	Remote Similarity	NPD4701	Clinical (unspecified phase)
0.6809	Remote Similarity	NPD4170	Approved
0.6796	Remote Similarity	NPD1724	Approved
0.6789	Remote Similarity	NPD1108	Approved
0.6789	Remote Similarity	NPD1107	Approved
0.6762	Remote Similarity	NPD4818	Approved
0.6762	Remote Similarity	NPD855	Approved
0.6762	Remote Similarity	NPD854	Approved
0.6762	Remote Similarity	NPD4719	Phase 2
0.6762	Remote Similarity	NPD5716	Approved
0.6762	Remote Similarity	NPD4817	Approved
0.6759	Remote Similarity	NPD2243	Clinical (unspecified phase)
0.6757	Remote Similarity	NPD1762	Approved
0.6757	Remote Similarity	NPD1764	Approved
0.6757	Remote Similarity	NPD7121	Approved
0.6754	Remote Similarity	NPD6360	Discontinued
0.6737	Remote Similarity	NPD831	Approved
0.6737	Remote Similarity	NPD830	Approved
0.6737	Remote Similarity	NPD4635	Approved
0.6733	Remote Similarity	NPD3718	Approved
0.6733	Remote Similarity	NPD3719	Approved
0.6729	Remote Similarity	NPD1040	Phase 2
0.6726	Remote Similarity	NPD1348	Approved
0.6726	Remote Similarity	NPD2622	Approved
0.6701	Remote Similarity	NPD5252	Clinical (unspecified phase)
0.6699	Remote Similarity	NPD1875	Phase 1
0.6698	Remote Similarity	NPD1542	Approved
0.6696	Remote Similarity	NPD2218	Phase 2
0.6696	Remote Similarity	NPD2617	Discontinued
0.6696	Remote Similarity	NPD2217	Approved
0.6667	Remote Similarity	NPD2656	Approved
0.6667	Remote Similarity	NPD5178	Approved
0.6667	Remote Similarity	NPD505	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD2500	Approved
0.6667	Remote Similarity	NPD2657	Approved
0.6667	Remote Similarity	NPD507	Approved
0.6667	Remote Similarity	NPD785	Approved
0.6667	Remote Similarity	NPD2655	Approved
0.6667	Remote Similarity	NPD2499	Approved
0.6667	Remote Similarity	NPD508	Approved
0.6638	Remote Similarity	NPD5981	Approved
0.6638	Remote Similarity	NPD2210	Approved
0.6638	Remote Similarity	NPD2212	Approved
0.6636	Remote Similarity	NPD7120	Approved
0.6635	Remote Similarity	NPD9611	Approved
0.6635	Remote Similarity	NPD9612	Approved
0.6635	Remote Similarity	NPD9609	Approved
0.6609	Remote Similarity	NPD1359	Approved
0.6609	Remote Similarity	NPD7522	Discontinued
0.6604	Remote Similarity	NPD1540	Approved
0.6598	Remote Similarity	NPD2205	Approved
0.6598	Remote Similarity	NPD2208	Approved
0.6596	Remote Similarity	NPD3979	Approved
0.6596	Remote Similarity	NPD3981	Approved
0.6596	Remote Similarity	NPD260	Discontinued
0.6596	Remote Similarity	NPD3904	Approved
0.6596	Remote Similarity	NPD3903	Approved
0.6581	Remote Similarity	NPD7342	Discontinued
0.6577	Remote Similarity	NPD801	Discontinued
0.6571	Remote Similarity	NPD9712	Approved
0.6569	Remote Similarity	NPD1394	Approved
0.6569	Remote Similarity	NPD197	Approved
0.6569	Remote Similarity	NPD199	Approved
0.6566	Remote Similarity	NPD5675	Discontinued
0.6566	Remote Similarity	NPD3345	Approved
0.6562	Remote Similarity	NPD262	Approved
0.6562	Remote Similarity	NPD263	Approved
0.6562	Remote Similarity	NPD2001	Discontinued
0.6559	Remote Similarity	NPD9393	Approved
0.6559	Remote Similarity	NPD9564	Approved
0.6559	Remote Similarity	NPD9563	Approved
0.6559	Remote Similarity	NPD9397	Approved
0.6559	Remote Similarity	NPD79	Approved
0.6549	Remote Similarity	NPD23	Approved
0.6545	Remote Similarity	NPD7156	Discontinued
0.6542	Remote Similarity	NPD3680	Approved
0.6542	Remote Similarity	NPD3683	Approved
0.6542	Remote Similarity	NPD4658	Approved
0.6542	Remote Similarity	NPD3681	Approved
0.6542	Remote Similarity	NPD3682	Approved
0.6542	Remote Similarity	NPD5655	Clinical (unspecified phase)
0.6542	Remote Similarity	NPD4656	Approved
0.6542	Remote Similarity	NPD4231	Approved
0.6542	Remote Similarity	NPD4229	Approved
0.6538	Remote Similarity	NPD9566	Approved
0.6531	Remote Similarity	NPD4636	Approved
0.6531	Remote Similarity	NPD4409	Approved
0.6531	Remote Similarity	NPD4406	Approved
0.6512	Remote Similarity	NPD173	Clinical (unspecified phase)
0.6509	Remote Similarity	NPD1275	Phase 2
0.6505	Remote Similarity	NPD4094	Approved
0.6505	Remote Similarity	NPD3772	Phase 3
0.65	Remote Similarity	NPD5656	Clinical (unspecified phase)
0.6496	Remote Similarity	NPD4504	Clinical (unspecified phase)
0.6491	Remote Similarity	NPD5631	Phase 3
0.6481	Remote Similarity	NPD315	Approved
0.6481	Remote Similarity	NPD314	Approved
0.6481	Remote Similarity	NPD309	Approved
0.6481	Remote Similarity	NPD311	Approved
0.6481	Remote Similarity	NPD10	Approved
0.6481	Remote Similarity	NPD310	Approved
0.6476	Remote Similarity	NPD253	Approved
0.6476	Remote Similarity	NPD9711	Approved
0.6476	Remote Similarity	NPD9710	Approved
0.6471	Remote Similarity	NPD3603	Phase 3
0.6471	Remote Similarity	NPD159	Clinical (unspecified phase)
0.6465	Remote Similarity	NPD783	Approved
0.6465	Remote Similarity	NPD781	Approved
0.6465	Remote Similarity	NPD3428	Approved
0.6465	Remote Similarity	NPD4145	Approved
0.6465	Remote Similarity	NPD4146	Approved
0.6465	Remote Similarity	NPD780	Approved
0.6465	Remote Similarity	NPD782	Approved

Structure

NPC12429 OpenBabel07101718302D 22 22 0 0 0 0 0 0 0 0999 V2000 -4.3301 -9.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -9.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 9 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 9 18 1 0 0 0 0 10 17 2 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 15 21 1 0 0 0 0 16 18 2 0 0 0 0 16 20 1 0 0 0 0 19 21 2 3 0 0 0 19 22 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	57332910
ChEMBL	CHEMBL1950963
ZINC

Physicochemical Properties

Molecular Weight:	319.17
ALogP:	1.4332
MLogP:	3.22
XLogP:	7.181
# Rotatable Bonds:	13
Polar Surface Area:	32.59
# H-Bond Aceptor:	2
# H-Bond Donor:	1
# Rings:	1
# Heavy Atoms:	22

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