diff data/Sample3.tsv @ 0:4816e4a8ae95 draft default tip

Uploaded

--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/data/Sample3.tsv	Wed Jan 20 09:23:18 2016 -0500
@@ -0,0 +1,101 @@
+Name	MolecularFormula	MolecularWeight	ExactMass	HeavyAtoms	Rings	AromaticRings	MolecularVolume	RotatableBonds	HydrogenBondDonors	HydrogenBondAcceptors	SLogP	SMR	TPSA	Fsp3Carbons	Sp3Carbons	MolecularComplexity
+Naloxone	C19H21NO4	327.37	327.1471	24	5	1	297.52	2	2	5	2.73	89.79	72.07	0.53	10	59
+Deprodone propionate	C24H32O5	400.51	400.2250	29	4	0	405.07	4	1	5	4.12	108.82	80.67	0.71	17	43
+Idarubicin	C26H27NO9	497.49	497.1686	36	5	1	452.01	3	5	10	2.85	129.27	178.68	0.42	11	59
+Cefaloridine	C19H17N3O4S2	415.49	415.0660	28	4	2	347.44	6	1	7	1.18	106.05	93.42	0.26	5	63
+Atovaquone	C22H19ClO3	366.84	366.1023	26	4	2	335.74	2	1	3	5.51	100.91	54.37	0.27	6	40
+Cinanserin	C20H24N2OS	340.48	340.1609	24	2	2	336.22	8	1	3	4.95	105.42	32.34	0.25	5	55
+Cepharanthine	C37H38N2O6	606.71	606.2730	45	9	4	545.44	2	0	8	7.44	171.68	70.14	0.35	13	61
+Rescimetol	C33H38N2O8	590.66	590.2628	43	6	2	549.42	9	2	10	5.52	162.12	115.79	0.45	15	68
+Scopolamine	C17H21NO4	303.35	303.1471	22	4	1	277.92	5	1	5	2.63	82.43	62.30	0.59	10	61
+Ampicillin	C16H19N3O4S	349.40	349.1096	24	3	1	308.21	4	3	7	1.46	91.08	112.73	0.44	7	59
+Adenosine triphosphate	C10H16N5O13P3	507.18	506.9957	31	3	2	340.88	8	7	18	0.20	96.95	281.20	0.50	5	76
+Levopropoxyphene	C22H29NO2	339.47	339.2198	25	2	2	352.74	9	0	3	4.56	102.86	29.54	0.41	9	49
+Droloxifene	C26H29NO2	387.51	387.2198	29	3	3	390.76	8	1	3	6.27	122.23	32.70	0.23	6	50
+Estradiol enanthate	C25H36O3	384.55	384.2664	28	4	1	396.53	7	1	3	6.42	111.87	46.53	0.72	18	43
+Gemifloxacin	C18H20FN5O4	389.38	389.1499	28	4	2	326.47	5	2	9	2.72	101.97	123.04	0.44	8	88
+Pravastatin	C23H36O7	424.53	424.2461	30	2	0	432.71	11	4	7	3.59	113.49	124.29	0.74	17	44
+Neomycin	C12H26N4O6	322.36	322.1852	22	2	0	288.18	3	8	10	-1.97	80.77	205.53	1.00	12	46
+Betamethasone acetate	C24H31FO6	434.50	434.2105	31	4	0	419.93	4	2	6	3.61	111.52	100.90	0.71	17	51
+Dutasteride	C27H30F6N2O2	528.53	528.2211	37	5	1	463.12	4	2	4	6.86	124.53	58.20	0.63	17	59
+Nabilone	C24H36O3	372.54	372.2664	27	3	1	391.59	6	1	3	6.55	110.20	48.60	0.71	17	47
+Rosuvastatin	C22H28FN3O6S	481.54	481.1683	33	2	2	431.84	9	3	9	4.06	123.75	140.92	0.41	9	84
+Natamycin	C33H47NO13	665.73	665.3047	47	4	0	636.81	3	7	14	3.84	171.82	237.20	0.64	21	56
+Testosterone ketolaurate	C31H48O4	484.71	484.3553	35	4	0	520.02	12	0	4	7.82	139.34	60.44	0.84	26	39
+Epristeride	C25H37NO3	399.57	399.2773	29	4	0	418.43	3	2	4	5.39	114.70	66.40	0.76	19	50
+Tretoquinol	C19H23NO5	345.39	345.1576	25	3	2	317.49	5	3	6	2.84	94.51	80.18	0.37	7	57
+Sucralose	C12H19Cl3O8	397.63	396.0146	23	2	0	307.39	5	5	8	1.78	85.62	132.98	1.00	12	37
+Flupenthixol	C23H25F3N2OS	434.52	434.1640	30	4	2	384.25	6	1	3	6.60	117.10	26.71	0.39	9	56
+Methacycline	C22H22N2O8	442.42	442.1376	32	4	1	397.38	2	6	10	0.42	111.93	181.62	0.32	7	59
+Alpha-tocopherol acetate	C31H52O3	472.74	472.3916	34	2	1	525.05	14	0	3	9.35	144.55	37.60	0.77	24	43
+Levoxadrol	C22H27NO2	337.46	337.2042	25	4	2	330.66	3	1	3	5.37	101.37	34.63	0.45	10	57
+Marimastat	C15H29N3O5	331.41	331.2107	23	0	0	337.09	8	5	8	0.54	85.22	127.76	0.80	12	51
+Zopiclone	C17H17ClN6O3	388.81	388.1051	27	4	2	317.88	4	0	9	2.71	98.34	91.76	0.35	6	76
+Eszopiclone	C17H17ClN6O3	388.81	388.1051	27	4	2	317.88	4	0	9	2.71	98.34	91.76	0.35	6	76
+Ofloxacin	C18H20FN3O4	361.37	361.1438	26	4	1	318.01	2	1	7	3.04	96.56	75.39	0.44	8	70
+Levofloxacin	C18H20FN3O4	361.37	361.1438	26	4	2	307.11	2	1	7	3.87	97.60	77.08	0.44	8	71
+Fialuridine	C9H10FIN2O5	372.09	371.9618	18	2	1	218.02	2	3	7	1.52	68.11	106.62	0.56	5	65
+Fluazacort	C25H30FNO6	459.51	459.2057	33	5	0	433.23	4	1	7	4.09	118.63	104.33	0.68	17	66
+Formoterol	C19H24N2O4	344.40	344.1736	25	2	2	329.42	8	4	6	2.79	97.92	90.82	0.32	6	53
+Betaxolol	C18H29NO3	307.43	307.2147	22	2	1	313.79	11	2	4	4.11	91.31	50.72	0.67	12	56
+Idoxifene	C28H30INO	523.45	523.1372	31	4	3	429.49	8	0	2	8.27	141.38	12.47	0.29	8	56
+Flucloxacillin	C19H17ClFN3O5S	453.87	453.0561	30	4	2	361.64	4	2	8	3.83	108.67	112.74	0.37	7	79
+Clomocycline	C23H25ClN2O9	508.91	508.1249	35	4	1	441.32	3	7	11	0.44	122.18	187.86	0.43	10	72
+Loprazolam	C23H21ClN6O3	464.90	464.1364	33	5	2	401.40	3	0	9	4.36	129.58	94.65	0.26	6	80
+Etiproston	C24H32O7	432.51	432.2148	31	3	1	421.47	11	3	7	4.64	117.57	109.59	0.54	13	44
+Streptomycin	C21H39N7O12	581.57	581.2657	40	3	0	509.34	11	14	19	-3.16	139.57	335.57	0.86	18	62
+Arformoterol	C19H24N2O4	344.40	344.1736	25	2	2	329.42	8	4	6	2.79	97.92	90.82	0.32	6	53
+Methylprednisolone succinate	C26H34O8	474.54	474.2254	34	4	0	463.40	7	3	8	3.08	121.85	138.20	0.69	18	47
+Methylprednisolone suleptanate	C33H49NO10S	651.81	651.3077	45	4	0	631.59	14	3	11	5.72	167.62	175.58	0.76	25	78
+Sultamicillin	C25H30N4O9S2	594.66	594.1454	40	5	1	507.37	9	2	13	2.50	144.11	182.48	0.56	14	76
+Levonorgestrel	C21H28O2	312.45	312.2089	23	4	0	329.44	1	1	2	4.17	91.00	37.30	0.76	16	42
+Norgestrel	C21H28O2	312.45	312.2089	23	4	0	329.44	1	1	2	4.17	91.00	37.30	0.76	16	42
+Leucovorin	C20H23N7O7	473.44	473.1659	34	3	2	407.81	9	7	14	1.15	122.83	219.84	0.30	6	74
+Leucovorin	C20H23N7O7	473.44	473.1659	34	3	2	407.81	9	7	14	1.15	122.83	219.84	0.30	6	74
+Olvanil	C26H43NO3	417.62	417.3243	30	1	1	459.27	18	2	4	7.05	125.96	58.56	0.65	17	56
+Etoposide phosphate	C29H33O16P	668.54	668.1506	46	7	2	543.93	7	4	16	3.73	153.13	219.78	0.55	16	62
+Ursodiol	C24H40O4	392.57	392.2927	28	4	0	406.84	4	3	4	5.05	109.67	77.76	0.96	23	38
+Chenodiol	C24H40O4	392.57	392.2927	28	4	0	406.84	4	3	4	5.05	109.67	77.76	0.96	23	38
+Quinine	C20H24N2O2	324.42	324.1838	24	5	2	303.26	4	1	4	4.03	96.52	45.59	0.45	9	60
+Quinidine	C20H24N2O2	324.42	324.1838	24	5	2	303.26	4	1	4	4.03	96.52	45.59	0.45	9	60
+Rutin	C27H30O16	610.52	610.1534	43	5	3	500.68	6	10	16	2.36	145.91	273.57	0.44	12	47
+Temocapril	C23H28N2O5S2	476.61	476.1440	32	3	2	429.43	11	2	7	4.68	128.83	95.94	0.43	10	68
+Sulpiride	C15H23N3O4S	341.43	341.1409	23	2	1	308.55	6	2	7	2.78	89.00	101.73	0.53	8	82
+Desoximetasone	C22H29FO4	376.46	376.2050	27	4	0	370.39	2	2	4	3.64	100.00	74.60	0.73	16	49
+Omeprazole	C17H19N3O3S	345.42	345.1147	24	3	3	292.28	5	1	6	3.61	93.09	77.10	0.29	5	75
+Flumetasone	C22H28F2O5	410.45	410.1905	29	4	0	385.25	2	3	5	3.27	102.76	94.83	0.73	16	50
+Framycetin	C23H46N6O13	614.64	614.3123	42	4	0	537.29	9	13	19	-2.60	149.55	359.32	1.00	23	51
+Diflorasone	C22H28F2O5	410.45	410.1905	29	4	0	385.25	2	3	5	3.27	102.76	94.83	0.73	16	50
+Glybuthiazol	C12H16N4O2S2	312.41	312.0715	20	2	2	255.04	3	2	6	3.30	80.32	97.97	0.33	4	67
+Tipranavir	C31H33F3N2O5S	602.66	602.2062	42	4	3	536.35	11	2	7	8.69	152.84	107.66	0.35	11	85
+Ertapenem	C22H25N3O7S	475.51	475.1413	33	4	1	420.74	7	5	10	2.37	121.99	156.27	0.45	10	70
+Clinolamide	C24H43NO	361.60	361.3345	26	1	0	423.27	15	1	2	7.54	114.89	29.10	0.79	19	42
+Mazaticol	C21H27NO3S2	405.57	405.1432	27	4	2	361.81	5	1	4	5.10	110.64	49.77	0.57	12	62
+Loperamide	C29H33ClN2O3	493.04	492.2180	35	4	3	465.30	7	1	5	5.95	141.26	63.60	0.34	10	74
+Cefazolin	C14H14N8O4S3	454.51	454.0300	29	4	2	337.09	7	2	12	0.51	104.88	156.09	0.43	6	77
+Norgestimate	C23H31NO3	369.50	369.2304	27	4	0	381.19	3	1	4	5.17	104.63	58.89	0.74	17	56
+Dronabinol	C21H30O2	314.46	314.2246	23	3	1	330.90	4	1	2	6.02	95.78	31.53	0.62	13	45
+Cephalothin	C16H16N2O6S2	396.44	396.0450	26	3	1	330.66	7	2	8	1.73	96.34	113.01	0.38	6	64
+Dienogest	C20H25NO2	311.42	311.1885	23	4	0	320.50	1	1	3	4.12	87.83	61.09	0.70	14	46
+Icometasone enbutate	C28H37ClO7	521.04	520.2228	36	4	0	504.42	8	1	7	5.23	135.04	106.97	0.71	20	51
+Nafcillin	C21H22N2O5S	414.47	414.1249	29	4	2	363.96	5	2	7	3.91	112.64	95.94	0.38	8	70
+Ertiprotafib	C31H27BrO3S	559.51	558.0864	36	5	5	458.40	6	1	3	9.08	154.12	46.53	0.19	6	51
+Pifarnine	C27H40N2O2	424.62	424.3090	31	3	1	451.42	10	0	4	7.38	132.15	29.08	0.56	15	56
+Amrubicin	C25H25NO9	483.47	483.1529	35	5	2	423.81	3	5	10	2.06	121.73	178.68	0.40	10	63
+Aceneuramic	C11H19NO9	309.27	309.1060	21	1	0	271.33	5	7	10	-1.87	68.35	178.85	0.82	9	53
+Mibolerone	C20H30O2	302.45	302.2246	22	4	0	317.42	0	1	2	4.41	87.78	37.30	0.85	17	41
+Azlocillin	C20H23N5O6S	461.49	461.1369	32	4	1	399.35	7	4	11	1.81	116.51	148.15	0.45	9	76
+Talampicillin	C24H23N3O6S	481.52	481.1308	34	5	2	418.01	6	2	9	2.79	124.13	130.10	0.33	8	62
+Carfecillin	C23H22N2O6S	454.50	454.1199	32	4	2	402.07	7	2	8	3.15	118.97	113.01	0.30	7	63
+Medrogestone	C23H32O2	340.50	340.2402	25	4	0	364.04	1	0	2	5.28	100.02	34.14	0.74	17	34
+Megestrol	C22H30O3	342.47	342.2195	25	4	0	355.53	1	1	3	4.29	97.38	54.37	0.73	16	42
+Hydrocortisone valerate	C26H38O6	446.58	446.2668	32	4	0	451.10	7	2	6	4.38	120.05	100.90	0.81	21	48
+Promestriene	C22H32O2	328.49	328.2402	24	4	1	338.48	4	0	2	5.92	98.64	18.46	0.73	16	41
+Trospectomycin	C17H30N2O7	374.43	374.2053	26	3	0	346.47	5	5	9	0.82	94.82	135.72	0.94	16	58
+Daunorubicin	C27H29NO10	527.52	527.1791	38	5	2	467.20	4	5	11	2.46	132.90	187.91	0.44	12	63
+Pantoprazole	C16H15F2N3O4S	383.37	383.0751	26	3	3	295.91	7	1	7	3.59	90.25	86.33	0.25	4	76
+Anagestone	C22H34O2	330.50	330.2559	24	4	0	352.02	1	1	2	5.19	97.01	37.30	0.86	19	42
+Desonide	C24H32O6	416.51	416.2199	30	5	0	404.14	2	2	6	3.76	110.79	97.20	0.75	18	52
+Cicortonide	C29H37ClFNO7	566.06	565.2243	39	5	0	526.43	7	1	8	6.57	141.96	119.22	0.76	22	59
+Loteprednol etabonate	C24H31ClO7	466.95	466.1758	32	4	0	437.86	7	1	7	4.77	117.17	99.13	0.71	17	51
+Dexverapamil	C27H38N2O4	454.60	454.2832	33	2	2	465.18	13	0	6	5.66	132.64	63.95	0.52	14	49