diff data/Sample4.tsv @ 0:4816e4a8ae95 draft default tip

Uploaded

--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/data/Sample4.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
+Monoxerutin	C29H34O17	654.57	654.1796	46	5	3	544.07	9	10	17	2.60	157.81	282.80	0.48	14	52
+Glimepiride	C24H34N4O5S	490.62	490.2250	34	3	1	463.76	10	3	9	5.01	130.06	124.68	0.54	13	82
+Zofenoprilat	C15H19NO3S2	325.45	325.0806	21	2	1	293.63	5	1	4	3.54	88.86	57.61	0.47	7	55
+Butirosin	C21H41N5O12	555.58	555.2752	38	3	0	492.62	10	12	17	-2.63	134.57	315.85	0.95	20	58
+Quinapril	C25H30N2O5	438.52	438.2155	32	3	2	424.37	10	2	7	3.71	121.93	95.94	0.40	10	60
+Fludarabine	C10H13FN5O7P	365.21	365.0537	24	3	2	254.55	4	5	12	-0.24	75.36	188.14	0.50	5	79
+Euprocin	C24H34N2O2	382.54	382.2620	28	5	2	375.10	7	1	4	5.95	115.50	45.59	0.62	15	62
+Tubocurarine	C37H42N2O6+2	610.74	610.3043	45	8	4	560.44	2	3	8	5.85	174.49	85.96	0.35	13	63
+Fradafiban	C20H21N3O4	367.40	367.1532	27	3	2	340.08	7	4	7	2.57	101.68	125.50	0.25	5	61
+Sorbitan monolaurate	C18H34O6	346.46	346.2355	24	1	0	357.70	14	3	6	3.65	93.59	98.29	0.94	17	45
+Rescinnamine	C35H42N2O9	634.72	634.2890	46	6	2	592.81	11	1	11	5.83	173.56	114.02	0.49	17	66
+Syrosingopine	C35H42N2O11	666.71	666.2789	48	6	3	599.49	13	1	13	5.97	174.21	144.08	0.51	18	71
+Cortodoxone	C21H30O4	346.46	346.2144	25	4	0	349.66	2	2	4	3.38	94.75	74.60	0.81	17	48
+Tocopheryl succinate	C33H54O5	530.78	530.3971	38	2	1	574.59	17	1	5	9.19	155.74	74.90	0.76	25	47
+Pentigetide	C22H36N8O11	588.57	588.2504	41	1	0	540.37	18	11	19	-2.67	140.91	327.66	0.64	14	60
+Vinpocetine	C22H26N2O2	350.45	350.1994	26	5	2	329.30	4	0	4	5.00	104.29	34.47	0.50	11	58
+Tropabazate	C15H19N3O4	305.33	305.1376	22	3	1	275.04	6	2	7	2.64	79.48	93.89	0.47	7	60
+Betamethasone dipropionate	C28H37FO7	504.59	504.2523	36	4	0	495.28	8	1	7	4.96	130.30	106.97	0.71	20	51
+Amustaline	C22H25Cl2N3O2	434.36	433.1324	29	3	3	379.26	12	1	5	6.51	124.62	54.46	0.36	8	61
+Meteneprost	C23H38O4	378.55	378.2770	27	1	0	418.70	12	3	4	5.45	111.46	77.76	0.70	16	41
+Fenfluthrin	C15H11Cl2F5O2	389.14	388.0056	24	2	1	297.59	5	0	2	5.02	76.58	26.30	0.40	6	35
+Deflazacort	C25H31NO6	441.52	441.2151	32	5	0	427.16	4	1	7	3.71	117.77	104.33	0.68	17	63
+Rocuronium	C32H53N2O4+	529.77	529.4005	38	6	0	541.20	6	1	6	7.55	153.79	61.07	0.91	29	65
+Cefotetan	C17H17N7O8S4	575.62	575.0021	36	4	1	439.92	9	4	15	0.03	130.50	219.93	0.41	7	83
+Estradiol undecylate	C29H44O3	440.66	440.3290	32	4	1	465.73	11	1	3	7.98	130.34	46.53	0.76	22	43
+Thiamphenicol	C12H15Cl2NO5S	356.22	355.0048	21	1	1	286.22	6	3	6	2.34	80.58	103.70	0.42	5	65
+Moveltipril	C19H30N2O5S	398.52	398.1875	27	2	0	386.44	8	2	7	3.19	105.18	103.78	0.79	15	53
+Nicardipine	C26H29N3O6	479.52	479.2056	35	3	2	456.18	11	1	9	4.25	131.10	111.01	0.31	8	70
+Cinnarizine	C26H28N2	368.51	368.2252	28	4	3	371.82	6	0	2	6.53	120.67	6.48	0.23	6	34
+Ambroxol	C13H18Br2N2O	378.10	375.9786	18	2	1	259.27	3	3	3	3.76	82.38	58.28	0.54	7	51
+Medroxyprogesterone acetate	C24H34O4	386.52	386.2457	28	4	0	398.92	3	0	4	4.94	106.95	60.44	0.79	19	38
+Fluocinonide	C26H32F2O7	494.52	494.2116	35	5	0	457.03	4	1	7	4.94	121.99	103.27	0.73	19	53
+Capecitabine	C15H22FN3O6	359.35	359.1493	25	2	1	313.69	8	3	9	2.80	86.68	124.98	0.67	10	82
+Alfaprostol	C24H38O5	406.56	406.2719	29	2	0	432.43	10	3	5	4.22	114.36	86.99	0.79	19	43
+Carboprost	C21H36O5	368.51	368.2563	26	1	0	395.53	12	4	5	4.29	104.30	97.99	0.76	16	40
+Silodosin	C25H32F3N3O4	495.53	495.2345	35	3	2	450.07	14	3	7	5.35	131.20	97.05	0.48	12	76
+Ethylmorphine	C19H23NO3	313.39	313.1678	23	5	1	291.37	2	1	4	3.32	89.60	44.00	0.58	11	62
+Cefminox	C16H21N7O7S3	519.58	519.0665	33	3	1	412.96	11	4	14	0.16	121.59	202.86	0.56	9	84
+Zabicipril	C23H32N2O5	416.51	416.2311	30	4	1	404.79	10	2	7	3.81	114.34	95.94	0.61	14	58
+Riboflavin phosphate	C17H21N4O9P	456.34	456.1046	31	3	3	357.34	7	6	13	1.57	109.31	208.09	0.41	7	80
+Nizatidine	C12H21N5O2S2	331.46	331.1137	21	1	1	291.94	10	2	7	1.89	88.79	83.33	0.58	7	69
+Furostilbestrol	C28H24O6	456.49	456.1573	34	4	4	418.34	10	0	6	7.04	127.61	78.88	0.14	4	40
+Cetotiamine	C18H26N4O6S	426.49	426.1573	29	1	1	393.47	13	1	10	3.86	109.16	133.94	0.50	9	66
+Robenidine	C15H13Cl2N5	334.20	333.0548	22	2	2	283.20	6	3	5	3.48	92.09	72.63	0.00	0	35
+Indometacin farnesil	C34H40ClNO4	562.14	561.2646	40	3	3	556.67	13	0	5	9.09	164.97	57.53	0.35	12	65
+Hydrocortisone aceponate	C26H36O7	460.56	460.2461	33	4	0	457.25	7	1	7	4.17	120.37	106.97	0.77	20	47
+Dihydro-alpha-ergocryptine	C32H43N5O5	577.71	577.3264	42	7	1	545.21	5	3	10	4.65	160.04	116.52	0.66	21	77
+Octotiamine	C23H36N4O5S3	544.75	544.1848	35	1	1	508.20	18	2	9	4.95	145.89	135.71	0.61	14	71
+Cilastatin	C16H26N2O5S	358.45	358.1562	24	1	0	346.90	11	4	7	2.29	94.03	129.72	0.69	11	52
+Calcifediol	C27H44O2	400.64	400.3341	29	3	0	448.24	6	2	2	7.31	123.67	40.46	0.78	21	40
+Clostebol	C19H27ClO2	322.87	322.1700	22	4	0	315.33	0	1	2	4.73	88.02	37.30	0.84	16	45
+Cynarine	C25H24O12	516.45	516.1268	37	3	2	458.62	9	7	12	2.18	127.25	211.28	0.24	6	36
+Dantrolene	C14H10N4O5	314.25	314.0651	23	3	2	256.07	4	1	9	2.03	79.13	118.05	0.07	1	68
+Prajmalium	C23H33N2O2+	369.52	369.2542	27	7	1	350.58	3	2	4	4.20	108.36	43.70	0.74	17	64
+Isopropyl unoprostone	C25H44O5	424.61	424.3189	30	1	0	464.73	17	2	5	5.98	121.60	83.83	0.84	21	41
+Dihydroergocornine	C31H41N5O5	563.69	563.3108	41	7	2	517.01	4	3	10	3.98	154.69	120.28	0.65	20	79
+Dehydrocholic acid	C24H34O5	402.52	402.2406	29	4	0	407.71	4	1	5	4.07	107.04	88.51	0.83	20	37
+Valsartan	C24H29N5O3	435.52	435.2270	32	3	3	408.95	10	2	8	4.29	121.83	112.07	0.38	9	73
+Olopatadine	C21H23NO3	337.41	337.1678	25	3	2	329.23	5	1	4	3.87	99.30	51.84	0.29	6	55
+Monensin	C36H62O11	670.87	670.4292	47	5	0	663.61	10	4	11	7.71	178.42	163.72	0.97	35	53
+Cephaloglycin	C18H19N3O6S	405.42	405.0995	28	3	1	355.11	7	3	9	1.13	101.69	139.03	0.33	6	63
+Methandriol	C20H32O2	304.47	304.2402	22	4	0	320.06	0	2	2	4.63	89.36	40.46	0.90	18	39
+Loteprednol	C21H27ClO5	394.89	394.1547	27	4	0	371.02	3	2	5	3.31	100.79	83.83	0.71	15	49
+Canrenone	C22H28O3	340.46	340.2038	25	5	0	343.17	0	0	3	4.66	95.19	45.44	0.73	16	40
+Cefalexin	C16H17N3O4S	347.39	347.0940	24	3	1	305.57	4	3	7	1.30	90.24	112.73	0.31	5	60
+Cefoperazone	C25H27N9O8S2	645.67	645.1424	44	5	2	532.12	11	4	17	0.88	156.03	220.26	0.40	10	92
+Ribostamycin	C17H34N4O10	454.47	454.2275	31	3	0	397.48	6	10	14	-2.07	109.93	266.52	1.00	17	50
+Sulbenicillin	C16H18N2O7S2	414.45	414.0555	27	3	1	342.09	5	3	9	2.64	98.34	141.08	0.44	7	75
+Topterone	C22H34O2	330.50	330.2559	24	4	0	352.02	2	1	2	5.34	97.08	37.30	0.86	19	42
+Estriol succinate	C26H32O9	488.53	488.2046	35	4	1	458.65	10	3	9	3.98	122.63	147.43	0.62	16	45
+Disopyramide	C21H29N3O	339.47	339.2311	25	2	2	348.65	8	1	4	4.22	103.76	59.22	0.43	9	58
+Benzthiazide	C15H14ClN3O4S3	431.94	430.9835	26	3	2	329.60	5	2	7	4.88	104.25	118.69	0.13	2	73
+Ezetimibe	C24H21F2NO3	409.43	409.1489	30	4	3	364.73	6	2	4	4.89	108.82	60.77	0.21	5	57
+Thiamphenicol	C14H18Cl2N2O6S	413.27	412.0263	25	1	1	337.97	9	3	8	2.14	94.00	135.79	0.43	6	69
+Methylergometrine	C20H25N3O2	339.43	339.1947	25	4	2	318.06	4	3	5	2.91	101.13	68.36	0.45	9	70
+Loxoribine	C13H17N5O6	339.30	339.1179	24	3	2	269.12	4	5	11	0.05	84.41	170.69	0.46	6	76
+Drostanolone	C20H32O2	304.47	304.2402	22	4	0	320.06	0	1	2	4.49	87.80	37.30	0.95	19	37
+Cefuzonam	C16H15N7O5S4	513.59	513.0017	32	4	2	385.35	8	3	12	1.60	122.39	172.99	0.31	5	84
+Dicloxacillin	C19H17Cl2N3O5S	470.33	469.0266	30	4	2	370.78	4	2	8	4.35	113.73	112.74	0.37	7	78
+Bekanamycin	C18H36N4O11	484.50	484.2381	33	3	0	423.57	6	11	15	-2.43	116.45	286.75	1.00	18	49
+Furazabol	C20H30N2O2	330.46	330.2307	24	5	1	316.16	0	1	4	4.06	90.72	59.15	0.90	18	55
+Kanamycin c	C18H36N4O11	484.50	484.2381	33	3	0	423.57	6	11	15	-2.43	116.45	286.75	1.00	18	48
+Fumagillin	C26H34O7	458.54	458.2305	33	3	0	464.33	11	1	7	5.63	126.66	97.89	0.54	14	49
+Fluprednisolone	C21H27FO5	378.43	378.1843	27	4	0	361.88	2	3	5	2.65	97.35	94.83	0.71	15	52
+Etisomicin	C20H39N5O7	461.55	461.2849	32	3	0	431.37	7	8	12	0.54	121.86	217.86	0.90	18	62
+Lisuride	C20H26N4O	338.45	338.2107	25	4	2	320.27	5	2	5	4.11	104.06	51.37	0.45	9	65
+Cilengitide	C27H40N8O7	588.66	588.3020	42	2	1	563.17	10	8	15	-0.25	154.78	235.91	0.52	14	68
+Acitretin	C21H26O3	326.43	326.1882	24	1	1	353.85	6	1	3	5.17	100.53	46.53	0.29	6	36
+Drospirenone	C24H30O3	366.49	366.2195	27	7	0	355.69	0	0	3	4.59	100.01	45.44	0.83	20	41
+Estrofurate	C24H26O4	378.46	378.1831	28	5	2	356.84	3	1	4	4.87	104.95	59.67	0.46	11	51
+Levocabastine	C26H29FN2O2	420.52	420.2213	31	4	2	409.01	4	1	4	5.75	118.55	64.33	0.46	12	60
+Nivacortol	C28H31FN2O	430.56	430.2420	32	6	2	412.74	1	1	3	5.84	123.88	38.05	0.54	15	68
+Deserpidine	C32H38N2O8	578.65	578.2628	42	6	2	534.76	9	1	10	5.42	157.30	104.79	0.50	16	65
+Epicriptine	C32H43N5O5	577.71	577.3264	42	7	2	534.31	5	3	10	4.37	159.31	120.28	0.66	21	80
+Ceftibuten	C15H14N4O6S2	410.42	410.0355	27	3	1	332.72	6	4	10	0.81	99.01	162.92	0.27	4	65
+Dimyristoyl lecithin	C36H72NO8P	677.93	677.4996	46	0	0	727.23	36	0	9	10.48	187.88	111.19	0.94	34	49
+Tocofibrate	C39H59ClO4	627.34	626.4102	44	3	2	656.27	17	0	4	12.12	185.54	46.83	0.67	26	49
+Paramethasone	C24H31FO6	434.50	434.2105	31	4	0	419.93	4	2	6	3.47	111.45	100.90	0.71	17	49
+Cortivazol	C32H38N2O5	530.65	530.2781	39	6	2	508.39	5	2	7	5.16	148.19	101.65	0.53	17	69
+Samixogrel	C25H25ClN2O4S	485.00	484.1224	33	3	3	433.12	10	2	6	6.31	130.12	96.36	0.20	5	72