diff data/Sample1.tsv @ 0:4816e4a8ae95 draft default tip

Uploaded

--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/data/Sample1.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
+Spirilene	C24H28FN3O	393.50	393.2216	29	4	2	379.26	5	1	4	5.00	119.21	35.58	0.38	9	71
+Etonogestrel	C22H28O2	324.46	324.2089	24	4	0	344.10	1	1	2	3.83	101.45	37.30	0.68	15	43
+Diacetylmorphine	C21H23NO5	369.41	369.1576	27	5	1	338.27	4	0	6	2.94	101.01	67.14	0.52	11	60
+Maraviroc	C29H41F2N5O	513.67	513.3279	37	5	2	486.75	8	1	6	6.47	148.91	63.05	0.69	20	73
+Melagatran	C22H31N5O4	429.51	429.2376	31	3	1	412.86	9	5	9	1.58	121.87	148.61	0.55	12	62
+Elzasonan	C22H23Cl2N3OS	448.41	447.0939	29	4	2	387.52	3	0	4	6.57	128.34	26.79	0.32	7	62
+Phthalylsulfathiazole	C22H28N2O2	352.47	352.2151	26	3	2	351.38	7	1	4	4.42	108.43	55.56	0.41	9	55
+Tezosentan	C27H27N9O6S	605.62	605.1805	43	5	5	492.65	11	3	15	4.58	155.65	200.11	0.22	6	94
+Diosmin	C28H32O15	608.54	608.1741	43	5	3	509.19	7	8	15	3.20	149.38	242.34	0.46	13	49
+Perindopril	C19H32N2O5	368.47	368.2311	26	2	0	370.57	9	2	7	2.74	106.50	95.94	0.84	16	56
+Sebriplatin	C11H18N2O4Pt	437.35	437.0914	18	3	0	232.83	0	2	6	0.55	68.69	80.80	0.82	9	61
+Pivampicillin	C22H29N3O6S	463.55	463.1777	32	3	1	426.95	9	2	9	2.44	124.14	128.03	0.55	12	63
+Tigemonam	C12H15N5O9S2	437.41	437.0311	28	2	1	335.83	8	4	14	0.48	93.56	210.81	0.42	5	86
+Tigecycline	C29H39N5O8	585.65	585.2799	42	4	1	551.48	7	7	13	1.41	159.37	205.76	0.52	15	70
+Ruboxistaurin	C28H28N4O3	468.55	468.2161	35	6	4	416.53	2	1	7	4.31	138.98	70.57	0.29	8	65
+Anidoxime	C21H27N3O3	369.46	369.2052	27	2	2	363.59	11	1	6	5.05	112.17	63.16	0.33	7	69
+Leurubicin	C33H40N2O12	656.68	656.2581	47	5	2	596.94	9	7	14	2.16	171.14	237.24	0.52	17	70
+Algestone	C24H34O4	386.52	386.2457	28	5	0	389.20	1	0	4	4.71	115.96	56.74	0.83	20	43
+Lutein	C40H56O2	568.87	568.4280	42	2	0	664.38	10	2	2	10.22	194.01	40.46	0.45	18	32
+Cinfenine	C25H27NO	357.49	357.2093	27	3	3	364.67	9	0	2	6.29	115.12	12.47	0.20	5	43
+Pinoxepin	C23H27ClN2O2	398.93	398.1761	28	4	2	371.53	5	1	4	5.59	118.06	38.01	0.39	9	57
+Rotigotine	C19H25NOS	315.47	315.1657	22	3	2	303.48	6	1	2	5.00	96.78	23.47	0.47	9	58
+Fluoxymesterone	C20H29FO3	336.44	336.2101	24	4	0	332.28	0	2	3	3.56	98.01	57.53	0.85	17	45
+Mometasone	C22H28Cl2O4	427.36	426.1365	28	4	0	394.74	2	2	4	4.12	115.53	74.60	0.73	16	48
+Femoxetine	C20H25NO2	311.42	311.1885	23	3	2	308.42	5	0	3	4.90	94.99	21.70	0.40	8	54
+Lonafarnib	C27H31Br2ClN4O2	638.82	636.0502	36	5	2	486.29	4	1	6	6.74	153.80	79.53	0.52	14	65
+Benidipine	C28H31N3O6	505.56	505.2213	37	4	2	478.42	9	1	9	4.88	140.93	111.01	0.36	10	72
+Sertraline	C17H17Cl2N	306.23	305.0738	20	3	2	269.36	2	1	1	5.12	86.52	12.03	0.29	5	46
+Siratiazem	C24H30N2O4S	442.57	442.1926	31	3	2	419.43	8	0	6	5.10	127.93	59.08	0.42	10	71
+Brovincamine	C21H25BrN2O3	433.34	432.1049	27	5	2	342.71	3	1	5	4.03	110.38	54.70	0.57	12	74
+Oxendolone	C20H30O2	302.45	302.2246	22	4	0	317.42	1	1	2	3.78	95.18	37.30	0.85	17	41
+Paromomycin	C23H45N5O14	615.63	615.2963	42	4	0	535.08	9	13	19	-2.63	148.33	353.53	1.00	23	48
+Viquidil	C20H24N2O2	324.42	324.1838	24	3	2	316.78	6	1	4	4.00	99.72	51.22	0.40	8	64
+Tipredane	C22H31FO2S2	410.61	410.1749	27	4	0	392.47	3	1	2	5.81	120.68	37.30	0.77	17	51
+Tagorizine	C30H36N4O	468.63	468.2889	35	4	3	469.17	10	1	5	6.29	147.41	48.47	0.33	10	55
+Mycophenolate	C23H31NO7	433.49	433.2101	31	3	1	415.17	10	1	8	4.04	118.59	98.67	0.57	13	65
+Zuclopenthixol	C24H27ClN2O2S	443.00	442.1482	30	4	2	404.70	7	0	4	6.74	127.40	32.78	0.38	9	61
+Sulprostone	C23H31NO7S	465.56	465.1821	32	2	1	443.40	11	3	8	3.67	125.05	130.00	0.48	11	69
+Alclometasone	C22H29ClO5	408.92	408.1704	28	4	0	388.32	2	3	5	2.85	110.35	94.83	0.73	16	48
+Cyprenorphine	C26H33NO4	423.54	423.2410	31	8	1	392.74	4	2	5	4.80	123.30	64.23	0.69	18	65
+Ornoprostil	C23H38O6	410.54	410.2668	29	1	0	436.28	15	2	6	3.20	121.08	100.90	0.78	18	42
+Niperotidine	C20H26N4O5S	434.51	434.1624	30	3	2	383.66	12	2	9	3.91	115.72	106.18	0.40	8	80
+Lopinavir	C37H48N4O5	628.80	628.3625	46	4	3	622.79	15	4	9	6.08	186.01	120.00	0.43	16	72
+Temurtide	C20H34N4O12	522.50	522.2173	36	1	0	478.48	13	9	16	-2.42	126.32	269.14	0.75	15	56
+Tirofiban	C22H36N2O5S	440.60	440.2345	30	2	1	427.44	13	3	7	5.02	126.04	104.73	0.68	15	80
+Ridogrel	C18H17F3N2O3	366.33	366.1191	26	2	2	318.90	9	1	5	4.22	91.47	71.78	0.28	5	57
+Cloprostenol	C22H29ClO6	424.92	424.1653	29	2	1	405.65	11	4	6	4.33	116.18	107.22	0.50	11	43
+Fibracillin	C26H28ClN3O6S	546.04	545.1387	37	4	2	480.18	8	3	9	4.17	144.66	125.04	0.38	10	70
+Cisapride	C23H29ClFN3O4	465.95	465.1831	32	3	2	418.54	9	2	7	5.25	126.01	86.05	0.43	10	74
+Mergocriptine	C33H43N5O5	589.73	589.3264	43	7	1	559.87	5	3	10	4.39	171.93	116.52	0.61	20	79
+Silicristin	C25H22O10	482.44	482.1213	35	5	3	408.06	4	6	10	2.98	120.44	170.28	0.24	6	48
+Nicodicodine	C24H27N2O4	407.48	407.1971	30	6	1	378.70	4	0	6	4.25	115.37	62.96	0.50	12	65
+Apadenoson	C23H30N6O6	486.52	486.2227	35	4	2	432.84	6	4	12	0.65	129.77	176.78	0.61	14	84
+Nitracrine	C18H20N4O2	324.38	324.1586	24	3	3	290.64	6	1	6	4.17	99.28	71.30	0.28	5	67
+Montirelin	C17H24N6O4S	408.48	408.1580	28	3	1	358.51	6	4	10	-0.10	107.18	150.28	0.59	10	66
+Metrifudil	C18H21N5O4	371.39	371.1594	27	4	3	309.50	5	4	9	1.50	98.86	127.62	0.39	7	73
+Flutropium	C24H29FNO3+	398.49	398.2131	29	4	2	378.80	7	1	4	4.75	114.31	46.53	0.46	11	66
+Oxacillin	C19H19N3O5S	401.44	401.1045	28	4	2	340.36	4	2	8	2.92	105.19	112.74	0.37	7	74
+Betamethasone benzoate	C29H33FO6	496.57	496.2261	36	5	1	475.25	5	2	6	4.46	136.79	100.90	0.55	16	50
+Dydrogesterone	C21H28O2	312.45	312.2089	23	4	0	329.44	1	0	2	3.93	97.45	34.14	0.71	15	34
+Ketoconazole	C26H28Cl2N4O4	531.43	530.1488	36	5	3	449.68	7	0	8	6.44	141.29	73.20	0.38	10	74
+Domitroban	C20H27NO4S	377.50	377.1661	26	3	1	358.05	8	2	5	4.51	105.85	83.47	0.55	11	58
+Cortisone acetate	C23H30O6	402.48	402.2042	29	4	0	396.56	4	1	6	2.50	112.09	97.74	0.74	17	46
+Ciclacillin	C15H23N3O4S	341.43	341.1409	23	3	0	309.73	3	3	7	1.33	92.66	112.73	0.80	12	62
+Meprednisone	C22H28O5	372.45	372.1937	27	4	0	370.47	2	2	5	2.14	104.78	91.67	0.68	15	45
+Permethrin	C21H20Cl2O3	391.29	390.0789	26	3	2	348.65	7	0	3	5.99	104.78	35.53	0.29	6	40
+Benazeprilat	C22H24N2O5	396.44	396.1685	29	3	2	372.47	8	3	7	2.83	110.86	106.94	0.32	7	59
+Tifencillin	C16H18N2O4S2	366.46	366.0708	24	3	1	315.72	5	2	6	2.72	96.84	86.71	0.44	7	64
+Cefotiam	C18H23N9O4S3	525.63	525.1035	34	4	2	417.29	10	3	13	0.77	129.50	172.46	0.50	9	88
+Saquinavir	C38H50N6O5	670.84	670.3843	49	5	3	649.73	13	5	11	4.53	198.41	166.75	0.50	19	72
+Topiramate	C12H21NO8S	339.36	339.0988	22	3	0	278.91	3	1	9	2.72	78.66	125.89	1.00	12	64
+Solifenacin	C23H26N2O2	362.46	362.1994	27	6	2	340.16	4	0	4	5.16	108.52	32.78	0.43	10	55
+Thiamine disulfide	C24H34N8O4S2	562.71	562.2144	38	2	2	511.02	13	4	12	2.66	152.76	184.68	0.42	10	69
+Reserpine	C33H40N2O9	608.68	608.2734	44	6	2	560.85	10	1	11	5.24	166.07	114.02	0.52	17	68
+Methysergide	C21H27N3O2	353.46	353.2103	26	4	2	335.36	4	2	5	2.95	107.30	57.50	0.48	10	69
+Ethynerone	C20H23ClO2	330.85	330.1387	23	4	0	324.71	0	1	2	3.84	97.89	37.30	0.65	13	44
+Cefazedone	C18H15Cl2N5O5S3	548.44	546.9612	33	4	2	409.86	7	2	10	3.89	127.89	134.49	0.33	6	82
+Menatetrenone	C31H40O2	444.65	444.3028	33	2	1	500.42	11	0	2	8.16	149.70	34.14	0.42	13	33
+Eclanamine	C16H22Cl2N2O	329.26	328.1109	21	2	1	300.39	4	0	3	4.48	94.08	23.55	0.56	9	53
+Delmadinone acetate	C23H27ClO4	402.91	402.1598	28	4	0	391.55	3	0	4	4.37	112.19	60.44	0.61	14	42
+Enprostil	C23H28O6	400.46	400.1886	29	2	1	402.46	11	2	6	3.51	112.19	93.06	0.43	10	43
+Tosifen	C17H20N2O3S	332.42	332.1195	23	2	2	304.54	6	2	5	3.92	90.94	75.27	0.24	4	60
+Detajmium bitartrate	C27H42N3O3+	456.64	456.3226	33	7	1	439.57	7	3	6	4.32	137.55	67.17	0.78	21	70
+Etynodiol	C20H28O2	300.44	300.2089	22	4	0	314.78	0	2	2	3.29	94.56	40.46	0.80	16	40
+Fursultiamine	C17H26N4O3S2	398.54	398.1446	26	2	1	361.23	9	2	7	3.39	111.16	103.64	0.59	10	72
+Pirarubicin	C32H37NO12	627.64	627.2316	45	6	2	558.92	7	5	13	3.76	162.21	208.44	0.53	17	64
+Montelukast	C35H36ClNO3S	586.18	585.2104	41	5	4	545.43	12	2	4	8.86	176.18	70.42	0.31	11	61
+Mitomycin	C15H18N4O5	334.33	334.1277	24	4	0	293.37	4	3	9	-0.29	83.37	146.89	0.53	8	67
+Descinolone acetonide	C24H31FO5	418.50	418.2156	30	5	0	401.42	1	1	5	4.31	116.41	76.97	0.75	18	52
+Dromostanolone propionate	C23H36O3	360.53	360.2664	26	4	0	378.11	3	0	3	4.64	111.58	43.37	0.91	21	34
+Enalapril	C20H28N2O5	376.45	376.1998	27	2	1	369.05	10	2	7	2.78	105.63	95.94	0.55	11	57
+Ibacitabine	C9H12IN3O4	353.11	352.9872	17	2	1	214.16	2	3	7	0.77	69.61	112.67	0.56	5	72
+Biapenem	C15H18N4O4S	350.39	350.1049	24	4	1	292.19	4	1	8	-0.52	86.64	102.37	0.60	9	69
+Orotirelin	C16H19N7O5	389.37	389.1448	28	3	2	326.31	6	5	12	-0.33	98.16	186.90	0.38	6	65
+Rivaroxaban	C19H18ClN3O5S	435.88	435.0656	29	4	2	355.57	5	1	8	4.23	111.85	92.32	0.32	6	71
+Azidocillin	C16H17N5O4S	375.40	375.1001	26	3	1	324.93	5	2	9	2.69	97.52	135.47	0.44	7	66
+Mubritinib	C25H23F3N4O2	468.47	468.1773	34	4	4	398.77	11	0	6	5.93	122.09	65.97	0.24	6	64
+Oxazolam	C18H17ClN2O2	328.79	328.0979	23	4	2	285.03	1	1	4	4.01	91.66	43.64	0.28	5	69
+Cefpodoxime	C15H17N5O6S2	427.46	427.0620	28	3	1	346.36	7	3	11	0.60	103.64	156.44	0.40	6	80
+Oxiglutatione	C20H32N6O12S2	612.63	612.1520	40	0	0	541.94	21	10	18	-1.84	146.73	317.64	0.60	12	45