diff data/Sample2.tsv @ 0:4816e4a8ae95 draft default tip

Uploaded

--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/data/Sample2.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
+Fluprednidene	C22H27FO5	390.45	390.1843	28	4	0	376.54	2	3	5	2.96	101.95	94.83	0.64	14	53
+Mitiglinide	C19H25NO3	315.41	315.1834	23	3	1	313.45	5	1	4	3.54	88.90	57.61	0.58	11	50
+Flurandrenolide	C24H33FO6	436.51	436.2261	31	5	0	412.85	2	2	6	4.22	111.67	97.20	0.83	20	56
+Tipifarnib	C27H22Cl2N4O	489.40	488.1171	34	5	5	408.25	4	1	5	6.40	138.47	65.84	0.11	3	64
+Roxifiban	C21H29N5O6	447.48	447.2118	32	2	1	422.86	14	4	11	2.18	118.31	167.26	0.48	10	78
+Salazosulfadimidine	C19H17N5O5S	427.43	427.0950	30	3	3	355.90	5	3	10	4.79	108.04	154.20	0.11	2	76
+Triamcinolone benetonide	C35H42FNO8	623.71	623.2894	45	6	1	592.63	8	2	9	6.04	163.95	132.37	0.60	21	70
+Cinoctramide	C19H27NO4	333.42	333.1940	24	2	1	334.60	5	0	5	4.09	95.78	48.00	0.53	10	52
+Granisetron	C18H24N4O	312.41	312.1950	23	4	2	288.31	2	1	5	3.18	91.93	50.16	0.56	10	67
+Pirazmonam	C22H24N10O12S2	684.62	684.1017	46	4	2	538.74	10	7	22	0.32	154.54	316.19	0.32	7	99
+Prednimustine	C35H45Cl2NO6	646.64	645.2624	44	5	1	614.40	13	2	7	7.41	175.43	104.14	0.63	22	63
+Tecadenoson	C14H19N5O5	337.33	337.1386	24	4	2	267.91	4	4	10	0.64	84.70	138.92	0.64	9	72
+Prednisolone acetate	C23H30O6	402.48	402.2042	29	4	0	396.56	4	2	6	2.99	106.11	100.90	0.70	16	47
+Fosfestrol	C18H22O8P2	428.31	428.0790	28	2	2	364.94	8	4	8	5.04	105.07	133.52	0.22	4	43
+Tirilazad	C38H52N6O2	624.86	624.4152	46	8	1	618.64	6	0	8	8.02	187.62	72.88	0.68	26	68
+Hydrocortisone succinate	C25H34O8	462.53	462.2254	33	4	0	448.74	7	3	8	3.05	117.40	138.20	0.76	19	47
+Sizofiran	C24H42O21	666.58	666.2219	45	4	0	558.91	10	14	21	-2.88	146.09	356.11	1.00	24	34
+Gadobenic	C22H31N3O11	513.50	513.1959	36	1	1	474.47	20	5	14	1.75	127.44	205.45	0.50	11	45
+Flunarizine	C26H26F2N2	404.49	404.2064	30	4	3	383.96	6	0	2	6.81	120.58	6.48	0.23	6	38
+Estramustine phosphate	C23H32Cl2NO6P	520.38	519.1344	33	4	1	449.55	9	2	7	7.07	129.21	96.30	0.70	16	67
+Saperconazole	C35H38F2N8O4	672.72	672.2984	49	7	5	574.02	11	0	12	7.44	181.63	108.84	0.37	13	84
+Methyltestosterone	C20H30O2	302.45	302.2246	22	4	0	317.42	0	1	2	4.56	87.85	37.30	0.85	17	41
+Epoprostenol	C20H32O5	352.47	352.2250	25	2	0	365.87	10	3	5	4.27	97.49	89.06	0.75	15	44
+Itasetron	C16H20N4O2	300.36	300.1586	22	4	2	262.50	3	2	6	3.11	85.66	70.13	0.50	8	65
+Oxymesterone	C20H30O3	318.45	318.2195	23	4	0	326.21	0	2	3	4.44	89.42	57.53	0.85	17	42
+Aztreonam	C13H17N5O8S2	435.43	435.0519	28	2	1	344.34	7	3	13	-0.28	95.65	206.03	0.46	6	86
+Tesaglitazar	C20H24O7S	408.47	408.1243	28	2	2	369.60	11	1	7	4.62	105.84	99.13	0.35	7	61
+Prazocillin	C19H18Cl2N4O4S	469.34	468.0426	30	4	2	372.99	4	2	8	3.88	115.35	104.53	0.37	7	75
+Cefodizime	C20H20N6O7S4	584.67	584.0276	37	4	2	458.49	10	4	13	2.14	140.68	197.40	0.35	7	82
+Hydrocortisone buteprate	C28H40O7	488.61	488.2774	35	4	0	491.85	9	1	7	4.95	129.60	106.97	0.79	22	47
+Efegatran	C21H32N6O3	416.52	416.2536	30	2	1	410.13	12	5	9	1.18	117.39	140.41	0.52	11	58
+Pazufloxacin	C16H15FN2O4	318.30	318.1016	23	4	2	261.51	2	2	6	2.92	81.03	96.62	0.38	6	68
+Belotecan	C25H27N3O4	433.50	433.2002	32	5	3	390.96	5	2	7	4.09	122.48	95.52	0.40	10	79
+Ethyl loflazepate	C18H14ClFN2O3	360.77	360.0677	25	3	2	306.97	4	1	5	3.77	93.54	67.76	0.17	3	67
+Febarbamate	C20H27N3O6	405.44	405.1900	29	2	1	386.20	11	2	9	2.83	105.83	128.03	0.50	10	71
+Methoserpidine	C33H40N2O9	608.68	608.2734	44	6	3	549.95	10	1	11	5.16	162.62	117.78	0.52	17	66
+Quadrosilan	C18H28O4Si4	420.75	420.1065	26	3	2	422.44	2	0	4	3.43	114.69	45.20	0.33	6	38
+Eletriptan	C22H26N2O2S	382.52	382.1715	27	4	3	346.63	6	1	4	5.60	111.32	53.17	0.36	8	67
+Cefuroxime pivoxetil	C23H28N4O11S	568.55	568.1475	39	3	1	493.92	14	2	15	1.95	135.60	198.29	0.48	11	83
+Buparvaquone	C21H26O3	326.43	326.1882	24	3	1	334.41	3	1	3	5.12	94.28	54.37	0.52	11	41
+Dexloxiglumide	C21H30Cl2N2O5	461.38	460.1532	30	1	1	429.13	14	2	7	5.15	119.17	95.94	0.57	12	60
+Alcuronium	C44H50N4O2+2	666.89	666.3934	50	11	2	644.54	6	2	6	8.90	204.39	46.94	0.45	20	56
+Allylestrenol	C21H32O	300.48	300.2453	22	4	0	325.93	2	1	1	5.54	91.98	20.23	0.81	17	40
+Tiprostanide	C33H45NO6S	583.78	583.2968	41	3	2	579.07	18	3	7	7.71	166.33	112.93	0.55	18	63
+Oxitropium	C19H26NO4+	332.41	332.1862	24	4	1	313.84	6	1	5	3.45	91.89	59.06	0.63	12	69
+Buprenorphine	C29H41NO4	467.64	467.3036	34	8	1	447.28	5	2	5	6.13	133.23	64.23	0.79	23	65
+Stenbolone	C20H30O2	302.45	302.2246	22	4	0	317.42	0	1	2	4.41	87.78	37.30	0.85	17	40
+Moctamide	C33H47NO	473.73	473.3658	35	2	2	528.97	18	1	2	9.21	151.57	29.10	0.48	16	45
+Niguldipine	C36H39N3O6	609.71	609.2839	45	5	3	585.64	12	1	9	7.16	173.26	111.01	0.33	12	67
+Nalfurafine	C28H32N2O5	476.56	476.2311	35	7	2	432.11	5	2	7	4.80	132.12	88.45	0.54	15	70
+Detorubicin	C33H39NO14	673.66	673.2371	48	5	1	614.42	12	5	15	3.89	169.53	232.67	0.52	17	65
+Ropizine	C24H26N4	370.49	370.2157	28	4	3	359.22	5	0	4	5.27	116.40	31.73	0.25	6	48
+Sildenafil	C22H30N6O4S	474.58	474.2049	33	4	3	408.21	6	1	10	4.86	128.52	113.42	0.50	11	95
+Carumonam	C12H14N6O10S2	466.40	466.0213	30	2	1	352.98	10	5	16	-0.48	98.21	253.90	0.33	4	84
+Oxametacin	C19H17ClN2O4	372.80	372.0877	26	3	3	316.09	4	2	6	3.52	97.90	80.56	0.16	3	73
+Tenoxicam	C13H11N3O4S2	337.37	337.0191	22	3	2	261.28	2	2	7	2.72	81.73	99.60	0.08	1	83
+Clofarabine	C10H11ClFN5O3	303.68	303.0534	20	3	2	214.77	2	3	8	0.79	68.67	121.38	0.50	5	71
+Clindamycin	C18H34ClN2O8PS	504.96	504.1462	31	2	0	438.47	9	5	10	3.42	122.10	150.86	0.94	17	79
+Ranitidine	C13H22N4O3S	314.40	314.1413	21	1	1	288.52	10	2	7	2.03	85.38	83.58	0.54	7	69
+Tinofedrine	C20H21NOS2	355.52	355.1065	24	3	3	320.47	7	2	2	5.52	105.59	32.26	0.20	4	48
+Isospaglumic acid	C11H16N2O8	304.25	304.0907	21	0	0	277.98	9	5	10	-1.03	67.32	170.10	0.55	6	41
+Anagestone acetate	C24H36O3	372.54	372.2664	27	4	0	392.77	3	0	3	5.76	106.56	43.37	0.83	20	38
+Darunavir	C27H37N3O7S	547.66	547.2352	38	4	2	498.98	12	3	10	5.74	145.65	144.56	0.52	14	90
+Ciprostene	C22H36O4	364.52	364.2614	26	2	0	391.68	10	3	4	5.03	104.83	77.76	0.77	17	40
+Inogatran	C21H38N6O4	438.56	438.2955	31	2	0	437.74	12	6	10	2.08	120.50	160.64	0.81	17	60
+Ouabain	C29H44O12	584.65	584.2833	41	6	0	536.30	4	8	12	1.92	144.70	210.74	0.90	26	55
+Desoxycortone	C21H30O3	330.46	330.2195	24	4	0	340.87	2	1	3	3.98	92.78	54.37	0.81	17	44
+Hydroxyprogesterone caproate	C27H40O4	428.60	428.2927	31	4	0	450.82	7	0	4	6.26	120.87	60.44	0.81	22	39
+Triclabendazole	C14H9Cl3N2OS	359.66	357.9501	21	3	3	257.43	3	1	3	5.88	89.35	37.91	0.07	1	61
+Eprosartan	C23H24N2O4S	424.51	424.1457	30	3	3	385.95	10	2	6	4.74	116.98	92.42	0.26	6	58
+Nifurfoline	C13H15N5O6	337.29	337.1022	24	3	1	277.38	5	0	11	1.50	81.61	123.80	0.46	6	74
+Clometocillin	C17H18Cl2N2O5S	433.31	432.0313	27	3	1	353.72	5	2	7	3.46	103.92	95.94	0.47	8	66
+Hydrocortamate	C27H41NO6	475.62	475.2934	34	4	0	479.40	8	2	7	4.39	129.79	104.14	0.81	22	59
+Medrysone	C22H32O3	344.49	344.2351	25	4	0	358.17	1	1	3	4.23	97.33	54.37	0.82	18	40
+Desoxycorticosterone acetate	C23H32O4	372.50	372.2301	27	4	0	381.62	4	0	4	4.55	102.33	60.44	0.78	18	40
+Sitogluside	C35H60O6	576.85	576.4390	41	5	0	602.36	9	4	6	7.85	164.41	101.45	0.94	33	53
+Quingestrone	C26H38O2	382.58	382.2872	28	5	0	406.22	3	0	2	6.89	113.19	26.30	0.81	21	36
+Clocortolone acetate	C24H30ClFO5	452.94	452.1766	31	4	0	426.35	4	1	5	4.71	115.08	80.67	0.71	17	48
+Zorubicin	C34H35N3O10	645.66	645.2322	47	6	3	576.48	6	6	13	3.68	169.24	212.30	0.35	12	74
+Novobiocin	C31H36N2O11	612.62	612.2319	44	4	3	552.37	9	5	13	5.96	161.59	202.08	0.39	12	69
+Mexrenoate	C24H34O6	418.52	418.2355	30	4	0	416.50	5	2	6	3.80	109.93	100.90	0.79	19	45
+Trospium	C25H30NO3+	392.51	392.2226	29	5	2	377.67	5	1	4	5.20	113.55	46.53	0.48	12	54
+Calcipotriol	C27H40O3	412.60	412.2977	30	4	0	442.03	5	3	3	5.95	123.30	60.69	0.70	19	42
+Nandrolone decanoate	C28H44O3	428.65	428.3290	31	4	0	461.97	10	0	3	7.47	125.10	43.37	0.86	24	38
+Estradiol valerate	C23H32O3	356.50	356.2351	26	4	1	361.93	5	1	3	5.64	102.64	46.53	0.70	16	43
+Cinmetacin	C21H19NO4	349.38	349.1314	26	3	3	321.84	5	1	5	3.94	100.67	68.53	0.14	3	59
+Dimoxaprost	C21H34O6	382.49	382.2355	27	1	0	401.68	12	3	6	3.88	105.28	104.06	0.71	15	44
+Moxestrol	C21H26O3	326.43	326.1882	24	4	1	324.69	1	2	3	3.81	93.71	49.69	0.62	13	45
+Piriqualone	C22H17N3O	339.39	339.1372	26	4	4	306.23	3	0	4	5.16	105.35	47.78	0.05	1	52
+Phenazocine	C22H27NO	321.46	321.2093	24	4	2	321.87	3	1	2	5.02	99.94	23.47	0.45	10	54
+Carsatrin	C25H26F2N6OS	496.58	496.1857	35	5	4	414.70	8	2	7	5.33	134.45	81.17	0.32	8	69
+Hydrocortisone cypionate	C29H42O6	486.64	486.2981	35	5	0	490.64	7	2	6	5.16	131.72	100.90	0.83	24	47
+Chlormadinone	C21H27ClO3	362.89	362.1649	25	4	0	353.44	1	1	3	4.47	97.55	54.37	0.71	15	46
+Melengestrol	C25H32O4	396.52	396.2301	29	4	0	410.94	3	0	4	5.03	111.45	60.44	0.64	16	39
+Ceftezole	C13H12N8O4S3	440.48	440.0144	28	4	2	319.79	7	2	12	0.20	100.14	156.09	0.38	5	74
+Enviradene	C19H21N3O2S	355.45	355.1354	25	3	3	315.45	3	1	5	5.02	103.35	77.98	0.21	4	68
+Hydroxyprogesterone	C21H30O3	330.46	330.2195	24	4	0	340.87	1	1	3	4.12	92.85	54.37	0.81	17	42
+Finrozole	C18H15FN4O	322.34	322.1230	24	3	3	282.64	5	1	5	2.77	85.94	74.73	0.17	3	52
+Pentagestrone	C26H38O3	398.58	398.2821	29	5	0	415.01	3	1	3	6.30	115.16	46.53	0.81	21	42
+Mepitiostane	C25H40O2S	404.65	404.2749	28	6	0	402.99	3	0	2	7.57	117.41	18.46	1.00	25	41