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Name	MolecularFormula	MolecularWeight	ExactMass	HeavyAtoms	Rings	AromaticRings	MolecularVolume	RotatableBonds	HydrogenBondDonors	HydrogenBondAcceptors	SLogP	SMR	TPSA	Fsp3Carbons	Sp3Carbons	MolecularComplexity
Elinogrel	C20H15ClFN5O5S2	523.95	523.0187	34	4	4	389.73	6	4	10	5.81	128.53	142.16	0.05	1	86
Rolapitant	C25H26F6N2O2	500.48	500.1898	35	4	2	427.34	7	2	4	6.59	117.77	50.36	0.48	12	67
Tozasertib	C23H28N8OS	464.59	464.2107	33	5	3	403.50	7	3	9	4.49	132.16	102.07	0.39	9	79
Coleneuramide	C39H68N2O8	692.97	692.4976	49	5	0	708.50	12	6	10	6.59	191.02	159.65	0.95	37	66
Esomeprazole	C17H19N3O3S	345.42	345.1147	24	3	3	292.28	5	1	6	3.61	93.09	77.10	0.29	5	74
Ertapenem	C22H25N3O7S	475.51	475.1413	33	4	1	420.74	7	5	10	2.37	121.99	156.27	0.45	10	70
Reboxetine	C19H23NO3	313.39	313.1678	23	3	2	299.91	6	1	4	4.62	92.50	41.79	0.37	7	57
Vernakalant	C20H31NO4	349.46	349.2253	25	3	1	344.82	7	1	5	4.35	100.45	51.16	0.70	14	58
Solabegron	C23H23ClN2O3	410.89	410.1397	29	3	3	373.86	9	4	5	5.29	118.08	81.59	0.17	4	54
Rotigaptide	C28H39N7O9	617.65	617.2809	44	3	1	574.69	12	7	16	-0.81	157.61	240.57	0.54	15	61
Methynodiol diacetate	C25H34O4	398.54	398.2457	29	4	0	413.58	4	0	4	5.24	111.54	52.60	0.76	19	38
Phytic acid	C6H18O24P6	660.04	659.8614	36	1	0	429.94	12	12	24	0.63	102.93	400.56	1.00	6	28
Lubiprostone	C20H32F2O5	390.46	390.2218	27	2	0	380.65	11	2	5	5.17	97.01	85.90	0.90	18	45
Fluperolone acetate	C24H31FO6	434.50	434.2105	31	4	0	419.93	4	2	6	3.75	111.59	100.90	0.71	17	48
Oxytetracycline	C22H24N2O9	460.43	460.1482	33	4	1	408.81	2	7	11	-0.38	112.47	201.85	0.41	9	60
Suloctidil	C20H35NOS	337.56	337.2439	23	1	1	361.68	12	2	2	6.42	104.75	32.26	0.70	14	50
Hetacillin	C19H23N3O4S	389.47	389.1409	27	4	1	347.75	3	2	7	2.84	103.32	89.95	0.53	10	64
Levopropoxyphene	C22H29NO2	339.47	339.2198	25	2	2	352.74	9	0	3	4.56	102.86	29.54	0.41	9	49
Quinidine	C20H24N2O2	324.42	324.1838	24	5	2	303.26	4	1	4	4.03	96.52	45.59	0.45	9	59
Levomethadyl acetate	C23H31NO2	353.50	353.2355	26	2	2	370.04	9	0	3	5.23	108.30	29.54	0.43	10	48
Talampicillin	C24H23N3O6S	481.52	481.1308	34	5	2	418.01	6	2	9	2.79	124.13	130.10	0.33	8	62
Fusidic acid	C31H48O6	516.71	516.3451	37	4	0	537.60	6	3	6	6.53	144.09	104.06	0.81	25	42
Metoserpate	C24H32N2O5	428.52	428.2311	31	5	1	403.81	5	1	7	4.19	119.34	69.26	0.62	15	67
Epitetracycline	C22H24N2O8	444.43	444.1533	32	4	1	400.02	2	6	10	0.36	110.56	181.62	0.41	9	64
Quinidine	C20H24N2O2	324.42	324.1838	24	5	2	303.26	4	1	4	4.03	96.52	45.59	0.45	9	59
Boceprevir	C27H45N5O5	519.68	519.3421	37	3	0	524.33	12	4	10	3.14	141.55	150.70	0.81	22	62
Amrubicin	C25H25NO9	483.47	483.1529	35	5	2	423.81	3	5	10	2.06	121.73	178.68	0.40	10	62
Clentiazem	C22H25ClN2O4S	448.96	448.1224	30	3	2	400.04	7	0	6	4.88	121.00	59.08	0.36	8	73
Quinidine	C20H24N2O2	324.42	324.1838	24	5	2	303.26	4	1	4	4.03	96.52	45.59	0.45	9	60
Trandolapril	C24H34N2O5	430.54	430.2468	31	3	1	425.89	10	2	7	4.20	118.95	95.94	0.62	15	60
Chlorhexidine	C22H30Cl2N10	505.45	504.2032	34	2	2	456.66	17	10	10	4.74	142.78	167.58	0.27	6	46
Trestolone acetate	C21H30O3	330.46	330.2195	24	4	0	340.87	2	0	3	4.59	92.71	43.37	0.81	17	37
Tixocortol pivalate	C26H38O5S	462.64	462.2440	32	4	0	460.82	5	2	5	4.95	126.49	91.67	0.81	21	47
Vidarabine	C10H14N5O7P	347.22	347.0631	23	3	2	248.48	4	5	12	-0.38	75.41	188.14	0.50	5	75
Testosterone	C27H34O3	406.56	406.2508	30	5	1	413.49	4	0	3	5.96	117.25	43.37	0.63	17	38
Quingestanol acetate	C27H36O3	408.57	408.2664	30	5	0	427.03	4	0	3	6.52	118.25	35.53	0.74	20	38
Triamcinolone acetonide phosphate	C24H32FO9P	514.48	514.1768	35	5	0	456.41	4	3	9	4.59	122.28	143.73	0.75	18	65
Stirofos	C10H9Cl4O4P	365.96	363.8993	19	1	1	263.57	5	0	4	5.60	78.01	44.76	0.20	2	37
Benphothiamine	C19H23N4O6PS	466.45	466.1076	31	2	2	402.06	10	3	10	3.26	116.68	155.94	0.26	5	73
Tamoxifen	C26H29NO	371.51	371.2249	28	3	3	381.97	8	0	2	6.57	120.56	12.47	0.23	6	48
Fostriecin	C19H27O9P	430.39	430.1393	29	1	0	408.00	11	5	9	2.83	107.71	155.82	0.42	8	52
Fluocortolone	C22H29FO4	376.46	376.2050	27	4	0	370.39	2	2	4	3.49	99.93	74.60	0.73	16	47
Sulbactam pivoxil	C14H21NO7S	347.38	347.1039	23	2	0	309.16	6	0	8	2.15	80.12	107.05	0.79	11	64
Alemcinal	C38H67NO10	697.94	697.4765	49	4	0	710.14	8	2	11	8.92	192.05	133.66	0.92	35	64
Lobeline	C22H27NO2	337.46	337.2042	25	3	2	340.38	6	1	3	4.81	101.62	40.54	0.41	9	52
Loracarbef	C16H16ClN3O4	349.77	349.0829	24	3	1	302.27	4	3	7	1.28	86.71	112.73	0.31	5	57
Clobetasone	C22H26ClFO4	408.89	408.1504	28	4	0	382.96	2	1	4	4.21	104.09	71.44	0.68	15	47
Estradiol cypionate	C26H36O3	396.56	396.2664	29	5	1	401.47	5	1	3	6.42	114.31	46.53	0.73	19	42
Cilobamine	C17H23Cl2NO	328.28	327.1157	21	4	1	293.17	3	2	2	4.94	88.89	32.26	0.65	11	53
Sitagliptin	C16H15F6N5O	407.31	407.1181	28	3	2	310.85	5	1	6	2.59	84.06	77.04	0.44	7	67
Doxibetasol	C22H29FO4	376.46	376.2050	27	4	0	370.39	1	2	4	3.78	100.07	74.60	0.73	16	46
Fazadinium	C28H24N6+2	444.53	444.2062	34	6	4	404.24	4	0	6	6.77	138.25	42.34	0.07	2	49
Protokylol	C18H21NO5	331.36	331.1420	24	3	2	300.19	6	4	6	2.65	89.47	95.32	0.33	6	56
Methylprednisolone aceponate	C27H36O7	472.57	472.2461	34	4	0	471.91	7	1	7	4.19	124.82	106.97	0.70	19	47
Raclopride	C15H20Cl2N2O3	347.24	346.0851	22	2	1	300.67	5	2	5	4.06	89.26	61.80	0.53	8	66
Clotixamide	C24H28ClN3OS	442.02	441.1642	30	4	2	406.91	6	1	4	6.09	128.22	35.58	0.38	9	66
Rapacuronium	C37H61N2O4+	597.89	597.4631	43	6	0	625.06	9	0	6	9.48	174.63	55.84	0.89	33	58
Atropine n-oxide	C17H23NO4	305.37	305.1627	22	3	1	290.28	5	1	5	3.09	83.77	69.59	0.59	10	67
Cefovecin	C17H19N5O6S2	453.49	453.0777	30	4	1	368.60	6	3	11	1.42	111.25	158.51	0.47	8	83
Hetacillin	C19H23N3O4S	389.47	389.1409	27	4	1	347.75	3	2	7	2.84	103.32	89.95	0.53	10	63
Reboxetine	C19H23NO3	313.39	313.1678	23	3	2	299.91	6	1	4	4.62	92.50	41.79	0.37	7	57
Demeclocycline	C21H21ClN2O8	464.85	464.0986	32	4	1	397.93	2	6	10	0.84	110.96	181.62	0.38	8	64
Oxysonium	C18H27O3S+	323.47	323.1681	22	2	1	319.98	7	1	3	3.45	92.93	46.53	0.61	11	48
Beclometasone	C22H29ClO5	408.92	408.1704	28	4	0	388.32	2	3	5	3.31	106.72	94.83	0.73	16	52
Terconazole	C26H31Cl2N5O3	532.46	531.1804	36	5	3	454.53	8	0	8	6.74	143.81	69.02	0.46	12	78
Enviomycin	C25H43N13O10	685.69	685.3256	48	2	0	623.48	11	16	23	-5.59	169.42	390.36	0.60	15	68
Levotofisopam	C22H26N2O4	382.45	382.1893	28	3	2	366.32	6	0	6	4.44	110.87	61.64	0.36	8	54
Hydrocortisone phosphate	C21H31O8P	442.44	442.1757	30	4	0	404.65	4	4	8	3.10	107.29	141.36	0.81	17	55
Betamicin	C19H38N4O10	482.53	482.2588	33	3	0	432.08	6	10	14	-1.42	119.42	252.53	1.00	19	56
Ecomustine	C10H18ClN3O6	311.72	311.0884	20	1	0	264.87	8	3	9	1.40	72.44	122.76	0.90	9	75
Promegestone	C22H30O2	326.47	326.2246	24	4	0	346.74	2	0	2	5.18	95.54	34.14	0.73	16	35
Eplerenone	C24H30O6	414.49	414.2042	30	6	0	391.78	2	0	6	3.98	106.69	84.27	0.79	19	46
Atizoram	C18H24N2O3	316.39	316.1787	23	4	1	297.43	4	2	5	3.51	88.49	59.59	0.61	11	62
Meropenem	C17H25N3O5S	383.46	383.1515	26	3	0	350.48	5	3	8	1.12	98.65	110.18	0.71	12	68
Pipecuronium	C35H62N4O4+2	602.89	602.4771	43	6	0	616.42	6	0	8	7.06	173.98	59.08	0.94	33	58
Acarbose	C25H43NO18	645.60	645.2480	44	4	0	558.20	9	14	19	-2.27	148.93	327.38	0.92	23	51
Filipin	C35H58O11	654.83	654.3979	46	1	0	682.55	5	9	11	4.75	180.39	210.44	0.69	24	44
Dihydrocodeine	C18H23NO3	301.38	301.1678	22	5	1	276.71	1	1	4	2.87	84.58	44.00	0.67	12	62
Fubrogonium	C14H23BrNO3+	333.24	332.0861	19	1	1	277.55	8	0	4	4.60	80.02	39.44	0.64	9	57
Dimethisterone	C23H32O2	340.50	340.2402	25	4	0	364.04	0	1	2	4.81	100.17	37.30	0.78	18	42
Gefarnate	C27H44O2	400.64	400.3341	29	0	0	477.40	15	0	2	8.71	128.52	26.30	0.59	16	29
Bremazocine	C20H29NO2	315.45	315.2198	23	4	1	314.88	3	2	3	4.36	93.73	43.70	0.70	14	60
Estrone sulfate	C18H22O5S	350.43	350.1188	24	4	1	311.52	2	1	5	4.54	88.15	80.67	0.61	11	56
Ergocalciferol	C28H44O	396.65	396.3392	29	3	0	454.11	5	1	1	7.93	126.15	20.23	0.71	20	39
Sitosterol alpha1	C30H50O	426.72	426.3862	31	4	0	481.63	5	1	1	8.48	133.25	20.23	0.87	26	40
Glucametacin	C25H27ClN2O8	518.94	518.1456	36	3	3	452.41	10	5	10	2.03	133.75	158.32	0.32	8	73
Gadoteric acid	C16H28N4O8	404.42	404.1907	28	1	0	376.76	8	4	12	0.96	102.18	162.16	0.75	12	41
Triclobisonium	C36H74N2+2	534.99	534.5852	38	2	0	631.28	15	0	2	11.10	172.39	0.00	1.00	36	34
Ximelagatran	C24H35N5O5	473.57	473.2638	34	3	1	456.25	11	4	10	2.70	128.27	146.35	0.58	14	71
Loranil	C22H28N2O2S	384.53	384.1871	27	3	3	358.99	7	2	4	6.55	119.82	52.57	0.41	9	70
Ponfibrate	C18H16Cl2O4	367.22	366.0426	24	3	2	308.18	3	0	4	5.38	93.10	48.90	0.28	5	45
Ingliforib	C23H24ClN3O5	457.91	457.1404	32	4	3	392.72	6	5	8	2.65	122.27	125.89	0.30	7	65
Amprenavir	C25H35N3O6S	505.63	505.2247	35	3	2	467.95	12	3	9	5.48	136.77	133.26	0.48	12	89
Taltirelin	C17H23N7O5	405.41	405.1761	29	3	1	357.15	6	4	12	-1.16	99.82	170.59	0.53	9	67
Clidinium	C22H26NO3+	352.45	352.1913	26	5	2	334.33	5	1	4	3.85	101.25	46.53	0.41	9	61
Piroheptine	C22H25N	303.44	303.1987	23	4	2	310.44	1	0	1	5.56	99.13	3.24	0.36	8	44
Carubicin	C26H27NO10	513.49	513.1635	37	5	2	449.90	3	6	11	2.16	128.02	198.91	0.42	11	60
Norfloxacin	C16H18FN3O3	319.33	319.1332	23	3	2	276.08	3	2	6	3.31	87.95	74.57	0.38	6	72
Tibolone	C21H28O2	312.45	312.2089	23	4	0	329.44	0	1	2	4.17	91.00	37.30	0.76	16	42
Clometerone	C22H31ClO2	362.93	362.2013	25	4	0	364.59	1	0	2	5.47	100.96	34.14	0.82	18	38