18-Punde-et-al-Supplementary.xlsx

	A	B	C	D	E	F	G	H	I	J	K	L	M	N	O	P	Q	R	S	T	U	V	W	X	Y	Z	AA	AB	AC	AD	AE	AF
1	Group	Sr no	CID	Molecule	Canonical SMILES	Formula	MW	#Heavy atoms	#Aromatic heavy atoms	Fraction Csp3	#Rotatable bonds	#H-bond acceptors	#H-bond donors	MR	TPSA	XLOGP3	ESOL Class	GI absorption	BBB permeant	Pgp substrate	CYP1A2 inhibitor	CYP2C19 inhibitor	CYP2C9 inhibitor	CYP2D6 inhibitor	CYP3A4 inhibitor	Lipinski #violations	Bioavailability Score	PAINS #alerts	Brenk #alerts	Synthetic Accessibility	Priority for docking
2	I	1	CID:101254152	Molecule 4	O[C@@H]1CC2(C(C1C[C@@H]2O)(C)C)C	C10H18O2	170.25	12	0	1	0	2	2	47.76	40.46	1.35	Very soluble	High	Yes	No	No	No	No	No	No	0	0.55	0	0	4.1	1	very important and CNS (BBB) is there considering covid drug properties
3		2	CID:443158	Molecule 10	C=C[C@@](CCC=C(C)C)(O)C	C10H18O	154.25	11	0	0.6	4	1	1	50.44	20.23	2.97	Soluble	High	Yes	No	No	No	No	No	No	0	0.55	0	1	2.74	1
4		3	CID:10050	Molecule 15	O=C1CC2C([C@]1(C)CC2)(C)C	C10H16O	152.23	11	0	0.9	0	1	0	45.64	17.07	2.19	Soluble	High	Yes	No	No	No	No	No	No	0	0.55	0	0	3.22	1
5		4	CID:8914	Molecule 26	CCCCCCCCCO	C9H20O	144.25	10	0	1	7	1	1	46.54	20.23	3.77	Soluble	High	Yes	No	No	No	No	No	No	0	0.55	0	0	1.54	1
6		5	CID:21119823	Molecule 29	C=C[C@@H](c1ccc(cc1)OC(=O)C)O	C11H12O3	192.21	14	6	0.18	4	3	1	53.21	46.53	1.7	Soluble	High	Yes	No	No	No	No	No	No	0	0.55	0	2	2.09	1
7		6	CID:518516	Molecule 30	CC1=C2CC(CCC2(CCC1)C)C(O)(C)C	C15H26O	222.37	16	0	0.87	1	1	1	70.46	20.23	3.39	Soluble	High	Yes	No	No	No	No	No	No	0	0.55	0	1	3.88	1
8		7	CID:11552	Molecule 34	O=CCC(C)C	C5H10O	86.13	6	0	0.8	2	1	0	26.35	17.07	0.99	Very soluble	High	Yes	No	No	No	No	No	No	0	0.55	0	1	1	1
9		8	CID:126	Molecule 35	O=Cc1ccc(cc1)O	C7H6O2	122.12	9	6	0	1	2	1	33.85	37.3	1.35	Very soluble	High	Yes	No	No	No	No	No	No	0	0.55	0	1	1	1
10		9	CID:17100	Molecule 50	CC1=CCC(CC1)C(O)(C)C	C10H18O	154.25	11	0	0.8	1	1	1	48.8	20.23	3.39	Soluble	High	Yes	No	No	No	No	No	No	0	0.55	0	1	3.24	1
11		10	CID:8748	Molecule 61	CC(=C)C1CCC(CC1)(C)O	C10H18O	154.25	11	0	0.8	1	1	1	48.8	20.23	2.52	Soluble	High	Yes	No	No	No	No	No	No	0	0.55	0	1	2.75	1
12		11	CID:5282110	Molecule 65	CC(=O)OC/C=C/c1ccccc1	C11H12O2	176.21	13	6	0.18	4	2	0	52.24	26.3	2.25	Soluble	High	Yes	No	No	No	No	No	No	0	0.55	0	0	1.98	1
13		12	CID:638011	Molecule 66	O=C/C=C(/CCC=C(C)C)\C	C10H16O	152.23	11	0	0.5	4	1	0	49.44	17.07	3.03	Soluble	High	Yes	No	No	No	No	No	No	0	0.55	0	3	2.49	1
14		13	CID:637758	Molecule 85	CCOC(=O)/C=C/c1ccccc1	C11H12O2	176.21	13	6	0.18	4	2	0	52.24	26.3	2.99	Soluble	High	Yes	No	No	No	No	No	No	0	0.55	0	1	2.1	1
15		14	CID:2758	Molecule 87	CC12CCC(CC1)C(O2)(C)C	C10H18O	154.25	11	0	1	0	1	0	47.12	9.23	2.74	Soluble	High	Yes	No	No	No	No	No	No	0	0.55	0	0	3.65	1
16		15	CID:637566	Molecule 92	OC/C=C(/CCC=C(C)C)\C	C10H18O	154.25	11	0	0.6	4	1	1	50.4	20.23	3.56	Soluble	High	Yes	No	No	No	No	No	No	0	0.55	0	1	2.58	1
17		16	CID:1549026	Molecule 93	CC(=CCOC(=O)C)CCC=C(C)C	C12H20O2	196.29	14	0	0.58	6	2	0	60.13	26.3	4.04	Soluble	High	Yes	No	No	No	No	No	No	0	0.55	0	1	2.72	1
18	II	1	CID:6429032	Molecule 1	C=C[C@]1(C)CC[C@H](CC1C(=C)C)C(O)(C)C	C15H26O	222.37	16	0	0.73	3	1	1	72.1	20.23	4.41	Soluble	High	Yes	No	No	No	Yes	No	No	0	0.55	0	1	3.54	2	very important and CNS (BBB) is there considering covid drug properties
19		2	CID:442460	Molecule 14	CC(=O)O[C@@H]1CC2C(C1(C)CC2)(C)C	C12H20O2	196.29	14	0	0.92	2	2	0	56.33	26.3	4.3	Soluble	High	Yes	No	No	No	Yes	No	No	0	0.55	0	0	3.64	2
20		3	CID:5316081	Molecule 46	O=CC1C=CC(OOC1O)C1C(=C)CCC2C1(C)CCCC2(C)C	C20H30O4	334.45	24	0	0.75	2	4	1	93.98	55.76	4.65	Moderately soluble	High	Yes	No	No	No	Yes	No	No	0	0.55	0	3	5.85	2
21		4	CID:5316079	Molecule 3	C=C1[C@@H](O)CC2C(C1/C=C/c1cocc1)(C)CCCC2(C)C	C20H28O2	300.44	22	5	0.6	2	2	1	92.04	33.37	4.89	Moderately soluble	High	Yes	No	No	Yes	Yes	No	No	0	0.55	0	1	4.87	2
22		5	CID:6428435	Molecule 5	CC(=CCCC([C@]12CC[C@@](C2C1)(C)O)C)C	C15H26O	222.37	16	0	0.87	4	1	1	70.46	20.23	4.08	Soluble	High	Yes	No	No	Yes	Yes	No	No	0	0.55	0	1	3.82	2
23		6	CID:10037034	Molecule 62	O=CC[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCCC2(C)C	C16H26O	234.38	17	0	0.81	2	1	0	74	17.07	4.25	Soluble	High	Yes	No	No	Yes	Yes	No	No	0	0.55	0	2	3.49	2
24		7	CID:101677694	Molecule 67	OC1OC(=O)/C(=C/CC2C(=C)CC[C@@H]3[C@]2(C)CCCC3(C)C)/C1	C20H30O3	318.45	23	0	0.75	2	3	1	92.89	46.53	4.95	Moderately soluble	High	Yes	No	No	Yes	Yes	No	No	0	0.55	0	2	4.79	2
25		8	CHEMSPIDER:24692449	Molecule 17	CC1=C(O)C(=O)[C@@H]2[C@]([C@H]1/C=C/c1cocc1)(C)CCCC2(C)C	C20H26O3	314.42	23	5	0.55	2	3	1	92.65	50.44	4.74	Moderately soluble	High	Yes	No	No	Yes	Yes	No	Yes	0	0.55	0	0	4.7	2
26		9	CID:102286656	Molecule 63	CC(=O)O[C@@H]1Cc2c(C)c3ccoc3cc2[C@@]2([C@@H]1C(C)(C)CCC2)C	C22H28O3	340.46	25	9	0.59	2	3	0	100.67	39.44	6.12	Moderately soluble	High	Yes	No	No	Yes	Yes	Yes	No	0	0.55	0	0	4.47	2
27		10	CID:6893	Molecule 32	Cc1c(C)cccc1N	C8H11N	121.18	9	6	0.25	0	0	1	40.78	26.02	2.15	Soluble	High	Yes	No	Yes	No	No	No	No	0	0.55	0	1	1	2
28		11	CID:12507	Molecule 36	COc1ccc(cc1)C=C	C9H10O	134.18	10	6	0.11	2	1	0	43.02	9.23	3.07	Soluble	High	Yes	No	Yes	No	No	No	No	0	0.55	0	0	1.11	2
29		12	CID:8785	Molecule 53	CC(=O)OCc1ccccc1	C9H10O2	150.17	11	6	0.22	3	2	0	42.31	26.3	1.96	Soluble	High	Yes	No	Yes	No	No	No	No	0	0.55	0	0	1.08	2
30		13	CID:5354238	Molecule 74	COc1cc(/C=C/C(=O)C)ccc1O	C11H12O3	192.21	14	6	0.18	3	3	1	54.86	46.53	1.73	Soluble	High	Yes	No	Yes	No	No	No	No	0	0.55	0	1	2.13	2
31		14	CID:3314	Molecule 88	C=CCc1ccc(c(c1)OC)O	C10H12O2	164.2	12	6	0.2	3	2	1	49.06	29.46	2.27	Soluble	High	Yes	No	Yes	No	No	No	No	0	0.55	0	1	1.58	2
32		15	CHEMSPIDER:4476884	Molecule 23	CCCC(CC(CCc1ccc(c(c1)OC)O)O)O	C15H24O4	268.35	19	6	0.6	8	4	3	75.9	69.92	2.19	Soluble	High	Yes	No	Yes	No	No	Yes	No	0	0.55	0	0	2.92	2
33		16	CID:162952	Molecule 95	CCCCCC(=O)CC(=O)CCc1ccc(c(c1)OC)O	C17H24O4	292.37	21	6	0.53	10	4	1	83.59	63.6	2.88	Soluble	High	Yes	No	Yes	No	No	Yes	No	0	0.55	0	1	2.23	2
34		17	CID:5281775	Molecule 96	COc1cc(CC/C=C/C(=O)CCc2ccc(c(c2)OC)O)ccc1O	C21H24O5	356.41	26	12	0.29	9	5	2	101.49	75.99	3.74	Moderately soluble	High	Yes	No	Yes	No	Yes	Yes	Yes	0	0.55	0	1	2.74	2
35		18	CID:119104	Molecule 27	C=C[C@@H](c1ccc(cc1)OC(=O)C)OC(=O)C	C13H14O4	234.25	17	6	0.23	6	4	0	62.95	52.6	2.21	Soluble	High	Yes	No	Yes	Yes	No	No	No	0	0.55	0	2	2.46	2
36		19	CID:4484222	Molecule 28	C=CC(c1ccc(c(c1)OC)OC(=O)C)OC(=O)C	C14H16O5	264.27	19	6	0.29	7	5	0	69.44	61.83	2.18	Soluble	High	Yes	No	Yes	Yes	No	No	No	0	0.55	0	2	2.89	2
37		20	CID:5281783	Molecule 86	CCOC(=O)/C=C/c1ccc(cc1)OC	C12H14O3	206.24	15	6	0.25	5	3	0	58.73	35.53	3.15	Soluble	High	Yes	No	Yes	Yes	No	No	No	0	0.55	0	1	2.11	2
38		21	CID:9796015	Molecule 25	CCCCCC(=O)CC(=O)/C=C/c1ccc(c(c1)OC)O	C17H22O4	290.35	21	6	0.41	9	4	1	83.9	63.6	3.5	Soluble	High	Yes	No	Yes	Yes	No	No	Yes	0	0.55	0	2	2.83	2
39		22	CID:5281794	Molecule 40	CCCCC/C=C/C(=O)CCc1ccc(c(c1)OC)O	C17H24O3	276.37	20	6	0.47	9	3	1	82.91	46.53	3.99	Soluble	High	Yes	No	Yes	Yes	No	Yes	No	0	0.55	0	1	2.51	2
40		23	CID:5273469	Molecule 54	O=C(/C=C/c1ccccc1)OCc1ccccc1	C16H14O2	238.28	18	12	0.06	5	2	0	71.92	26.3	3.81	Soluble	High	Yes	No	Yes	Yes	No	Yes	No	0	0.55	0	1	2.43	2
41		24	CID:5317593	Molecule 98	COc1cc(CCC(=O)/C=C/CCc2ccc(cc2)O)ccc1O	C20H22O4	326.39	24	12	0.25	8	4	2	95	66.76	3.77	Moderately soluble	High	Yes	No	Yes	Yes	Yes	Yes	Yes	0	0.55	0	1	2.59	2
42	III	1	CID:5317590	Molecule 24	CCCCCCCCCC(CC(CCc1ccc(c(c1)OC)O)O)O	C21H36O4	352.51	25	6	0.71	14	4	3	104.74	69.92	5.44	Moderately soluble	High	Yes	Yes	Yes	No	No	Yes	No	0	0.55	0	0	3.6	3	very important and CNS (BBB) is there considering covid drug properties
43		2	CID:15596404	Molecule 37	CCCCC[C@@H](C[C@H](CCc1ccc(c(c1)OC)O)O)O	C17H28O4	296.4	21	6	0.65	10	4	3	85.51	69.92	3.27	Soluble	High	Yes	Yes	Yes	No	No	Yes	No	0	0.55	0	0	3.14	3
44		3	CID:15839040	Molecule 38	CCCCC[C@@H](C[C@H](CCc1ccc(c(c1)OC)O)O)O	C17H28O4	296.4	21	6	0.65	10	4	3	85.51	69.92	3.27	Soluble	High	Yes	Yes	Yes	No	No	Yes	No	0	0.55	0	0	3.14	3
45		4	CID:11369949	Molecule 94	CCCCC[C@@H](C[C@@H](CCc1ccc(c(c1)OC)O)O)O	C17H28O4	296.4	21	6	0.65	10	4	3	85.51	69.92	3.27	Soluble	High	Yes	Yes	Yes	No	No	Yes	No	0	0.55	0	0	3.14	3
46	IV	1	CID:6560	Molecule 31	OCC(C)C	C4H10O	74.12	5	0	1	1	1	1	22.5	20.23	0.76	Very soluble	High	No	No	No	No	No	No	No	0	0.55	0	0	1	4
47		2	CID:424	Molecule 79	OC(=O)CC(C(=O)O)N	C4H7NO4	133.1	9	0	0.5	3	5	3	27.59	100.62	-3.89	Highly soluble	High	No	No	No	No	No	No	No	0	0.56	0	0	1.8	4
48		3	CID:1182	Molecule 80	NC(C(=O)O)C(C)C	C5H11NO2	117.15	8	0	0.8	2	3	2	30.63	63.32	-2.26	Highly soluble	High	No	No	No	No	No	No	No	0	0.55	0	0	1.19	4
49		4	CID:5317592	Molecule 97	COc1cc(CCC(=O)/C=C/CCc2cc(OC)c(c(c2)OC)O)ccc1O	C22H26O6	386.44	28	12	0.32	10	6	2	107.98	85.22	3.72	Moderately soluble	High	No	No	No	No	Yes	Yes	Yes	0	0.55	0	1	2.99	4
50		5	CID:22608831	Molecule 73	CCCCCCCCCC(=O)/C=C(/C=C/c1ccc(c(c1)OC)O)\O	C21H30O4	346.46	25	6	0.48	12	4	2	104.03	66.76	6.85	Moderately soluble	High	No	No	Yes	No	Yes	No	Yes	0	0.85	0	3	3.48	4
51	V	1	CID:126890	Molecule 39	CCCCCC(S(=O)(=O)O)CC(=O)CCc1ccc(c(c1)OC)O	C17H26O6S	358.45	24	6	0.59	11	6	2	93.92	109.28	2.67	Soluble	High	No	Yes	No	No	No	No	No	0	0.56	0	1	3.55	5
52		2	CID:5318274	Molecule 21	CCCC(OC(=O)C)CC(OC(=O)C)CCc1ccc(c(c1)OC)O	C19H28O6	352.42	25	6	0.58	12	6	1	95.37	82.06	3.34	Soluble	High	No	Yes	No	No	No	No	Yes	0	0.55	0	1	3.47	5
53		3	CID:5317587	Molecule 22	CCCCCC(OC(=O)C)CC(OC(=O)C)CCc1ccc(c(c1)OC)O	C21H32O6	380.48	27	6	0.62	14	6	1	104.98	82.06	4.76	Moderately soluble	High	No	Yes	No	No	No	No	Yes	0	0.55	0	1	3.7	5
54		4	CID:443160	Molecule 12	CC1=CC[C@H](C=C1)C(C)C	C10H16	136.23	10	0	0.6	1	0	0	47.12	0	3.21	Soluble	Low	Yes	No	No	No	No	No	No	0	0.55	0	0	4.15	5
55		5	CID:5281553	Molecule 19	C=C/C(=C/CC=C(C)C)/C	C10H16	136.23	10	0	0.4	3	0	0	48.76	0	4.26	Soluble	Low	Yes	No	No	No	No	No	No	0	0.55	0	2	3.63	5
56		6	CID:11142	Molecule 58	CC(C1CCC(=C)C=C1)C	C10H16	136.23	10	0	0.6	1	0	0	47.12	0	3.44	Soluble	Low	Yes	No	No	No	No	No	No	0	0.55	0	0	3.73	5
57		7	CID:8078	Molecule 70	C1CCCCC1	C6H12	84.16	6	0	1	0	0	0	28.84	0	3.44	Soluble	Low	Yes	No	No	No	No	No	No	0	0.55	0	0	1.17	5
58		8	CID:7461	Molecule 91	CC1=CCC(=CC1)C(C)C	C10H16	136.23	10	0	0.6	1	0	0	47.12	0	4.5	Soluble	Low	Yes	No	No	No	No	No	No	0	0.55	0	1	3.11	5
59		9	CID:22311	Molecule 77	CC1=CCC(CC1)C(=C)C	C10H16	136.23	10	0	0.6	1	0	0	47.12	0	4.57	Soluble	Low	Yes	No	No	No	Yes	No	No	0	0.55	0	1	3.46	5
60		10	CID:232	Molecule 78	OC(=O)C(CCCN=C(N)N)N	C6H14N4O2	174.2	12	0	0.67	5	4	4	44.54	127.72	-4.19	Highly soluble	Low	No	No	No	No	No	No	No	0	0.55	0	2	2.47	5
61		11	CID:702	Molecule 84	CCO	C2H6O	46.07	3	0	1	0	1	1	12.89	20.23	-0.09	Very soluble	Low	No	No	No	No	No	No	No	0	0.55	0	0	1	5
62		12	CID:64689	Molecule 57	OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@@H]1O)O)O	C6H12O6	180.16	12	0	1	1	6	5	35.74	110.38	-3.24	Highly soluble	Low	No	Yes	No	No	No	No	No	0	0.55	0	0	4.08	5
63		13	CID:99474	Molecule 76	CC1CCC2(OC1)OC1C(C2C)C2(C(C1)C1CC=C3C(C1CC2)(C)CCC(C3)O)C	C27H42O3	414.62	30	0	0.93	0	3	1	121.59	38.69	5.67	Moderately soluble	High	Yes	No	No	No	No	No	No	1	0.55	0	1	6.94	5
64		14	CID:4272093	Molecule 45	CC1SC(=Nc2ccccc2Cl)N(C1)C(=O)c1ccc(cc1)F	C17H14ClFN2OS	348.82	23	12	0.18	3	3	0	97.04	57.97	4.88	Moderately soluble	High	Yes	No	No	Yes	Yes	No	No	1	0.55	0	1	3.73	5
65		15	CID:249449	Molecule 6	C[C@@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC=C3[C@]([C@H]1CC2)(C)C=C(C(=O)C3(C)C)O)C	C29H42O4	454.64	33	0	0.83	0	4	1	131.08	55.76	6.31	Poorly soluble	High	No	No	No	No	No	No	No	1	0.55	0	1	7.01	5
66		16	CID:22295359	Molecule 89	OCC(CCC1O[C@@H]2[C@H]([C@@H]1C)[C@@]1([C@@H](C2)[C@@H]2CCC3[C@]([C@H]2CC1)(C)CCCC3)C)C	C27H46O2	402.65	29	0	1	4	2	1	123.06	29.46	7.98	Poorly soluble	High	No	No	No	No	No	No	No	1	0.55	0	0	5.7	5
67		17	CID:10887971	Molecule 13	C=C1CC[C@]2([C@@H]1C2)C(C)C	C10H16	136.23	10	0	0.8	1	0	0	45.22	0	3.09	Soluble	Low	Yes	No	No	No	No	No	No	1	0.55	0	1	2.87	5
68		18	CID:440966	Molecule 9	C=C1[C@@H]2CC[C@H](C1(C)C)C2	C10H16	136.23	10	0	0.8	0	0	0	45.22	0	4.22	Soluble	Low	Yes	No	No	No	Yes	No	No	1	0.55	0	1	3.5	5
69		19	CID:26049	Molecule 33	CC1=CCC2C(C1)C2(C)C	C10H16	136.23	10	0	0.8	0	0	0	45.22	0	4.38	Soluble	Low	Yes	No	No	No	Yes	No	No	1	0.55	0	1	3.84	5
70		20	CID:14896	Molecule 59	C=C1CCC2CC1C2(C)C	C10H16	136.23	10	0	0.8	0	0	0	45.22	0	4.16	Soluble	Low	Yes	No	No	No	Yes	No	No	1	0.55	0	1	3.73	5
71		21	CID:12303662	Molecule 7	CC[C@H](C(C)C)CC[C@H]([C@H]1CCC2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)C	C29H50O	414.71	30	0	0.93	6	1	1	133.23	20.23	9.34	Poorly soluble	Low	No	No	No	No	No	No	No	1	0.55	0	1	6.3	5
72		22	CHEMSPIDER:29216525	Molecule 16	CC[C@H](C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC=C1[C@H]2CC[C@@H]2[C@]1(C)CC[C@@H](C2)O)C	C29H50O	414.71	30	0	0.93	6	1	1	133.23	20.23	9.23	Poorly soluble	Low	No	No	No	No	No	No	No	1	0.55	0	1	6.18	5
73		23	CID:12760132	Molecule 68	CC(CCC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CC[C@@H](C2(C)C)O)C)C)C	C30H52O	428.73	31	0	1	5	1	1	135.62	20.23	10.23	Poorly soluble	Low	No	No	No	No	No	No	No	1	0.55	0	0	6.22	5
74		24	CID:17750995	Molecule 69	CC(=CCC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@]13[C@H]2CC[C@@H]2[C@]3(C1)CC[C@@H](C2(C)C)O)C)C)C	C30H50O	426.72	31	0	0.93	4	1	1	135.14	20.23	9.78	Poorly soluble	Low	No	No	No	No	No	No	No	1	0.55	0	1	6.51	5
75		25	CID:101729	Molecule 71	CC(=C)[C@H](CC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CC[C@@H](C2(C)C)O)C)C)C	C31H52O	440.74	32	0	0.94	5	1	1	139.95	20.23	10.41	Poorly soluble	Low	No	No	No	No	No	No	No	1	0.55	0	1	6.43	5
76		26	CID:5742590	Molecule 72	CC[C@@H](C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C	C35H60O6	576.85	41	0	0.94	9	6	4	165.61	99.38	7.74	Poorly soluble	Low	No	No	No	No	No	No	No	1	0.55	0	1	8.02	5
77		27	CID:5281516	Molecule 48	CC1=CCC(C)(C)C=CCC(=CCC1)C	C15H24	204.35	15	0	0.6	0	0	0	70.42	0	4.55	Soluble	Low	No	No	No	No	Yes	No	No	1	0.55	0	1	3.66	5
78		28	CID:5281520	Molecule 49	CC1=CCC(C)(C)C=CCC(=CCC1)C	C15H24	204.35	15	0	0.6	0	0	0	70.42	0	4.55	Soluble	Low	No	No	No	No	Yes	No	No	1	0.55	0	1	3.66	5
79		29	CID:10104370	Molecule 55	CC(=CCCC(=C)[C@H]1CCC(=CC1)C)C	C15H24	204.35	15	0	0.6	4	0	0	70.68	0	6.43	Moderately soluble	Low	No	No	No	No	Yes	No	No	1	0.55	0	1	3.9	5
80		30	CID:10954686	Molecule 11	CC1=CC2=C(CC[C@@H]([C@H]2CC1)C)C(C)C	C15H24	204.35	15	0	0.73	1	0	0	69.04	0	4.02	Soluble	Low	No	No	No	Yes	Yes	No	No	1	0.55	0	0	4.43	5
81		31	CID:12315493	Molecule 20	C[C@H]([C@@H]1CCC(=C)C=C1)CCC=C(C)C	C15H24	204.35	15	0	0.6	4	0	0	70.68	0	5.41	Moderately soluble	Low	No	No	No	Yes	Yes	No	No	1	0.55	0	1	4.42	5
82		32	CID:12189408	Molecule 41	C=C1CC[C@@H]2[C@]([C@H]1C)(C)CCCC2(C)C	C15H26	206.37	15	0	0.87	0	0	0	69	0	5.36	Moderately soluble	Low	No	No	No	Yes	Yes	No	No	1	0.55	0	1	3.37	5
83		33	CID:15094	Molecule 42	CC1=CC2C(CC1)C(=C)CCC2C(C)C	C15H24	204.35	15	0	0.73	1	0	0	69.04	0	4.31	Soluble	Low	No	No	No	Yes	Yes	No	No	1	0.55	0	1	4.35	5
84		34	CID:12184338	Molecule 43	C=C1CC[C@@H]2[C@]([C@H]1C)(C)CCCC2(C)C	C15H26	206.37	15	0	0.87	0	0	0	69	0	5.36	Moderately soluble	Low	No	No	No	Yes	Yes	No	No	1	0.55	0	1	3.37	5
85		35	CID:85436128	Molecule 44	C=C1CCC2C(C1C)(C)CCCC2(C)C	C15H26	206.37	15	0	0.87	0	0	0	69	0	5.36	Moderately soluble	Low	No	No	No	Yes	Yes	No	No	1	0.55	0	1	3.37	5
86		36	CID:5281515	Molecule 56	CC1=CCCC(=C)[C@@H]2[C@@H](CC1)C(C2)(C)C	C15H24	204.35	15	0	0.73	0	0	0	68.78	0	4.38	Soluble	Low	No	No	No	Yes	Yes	No	No	1	0.55	0	1	4.51	5
87		37	CID:12315492	Molecule 60	C[C@H]([C@H]1CCC(=C)C=C1)CCC=C(C)C	C15H24	204.35	15	0	0.6	4	0	0	70.68	0	5.41	Moderately soluble	Low	No	No	No	Yes	Yes	No	No	1	0.55	0	1	4.42	5
88		38	CID:10460395	Molecule 64	COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(c(c2)OC)O)cc(c1O)C(/C=C/c1ccc(c(c1)OC)OC)C	C33H34O8	558.62	41	18	0.21	13	8	2	159.98	111.52	6.04	Poorly soluble	Low	No	No	No	Yes	Yes	No	No	1	0.55	0	2	4.77	5
89		39	CID:9548719	Molecule 82	C[C@H]1CC[C@@H]2[C@]([C@H]1C)(C)CCCC2(C)C	C15H28	208.38	15	0	1	0	0	0	69.47	0	6.17	Moderately soluble	Low	No	No	No	Yes	Yes	No	No	1	0.55	0	0	3.34	5
90		40	CID:11127403	Molecule 83	CC(=CCC[C@H]([C@@H]1CC=C(C=C1)C)C)C	C15H24	204.35	15	0	0.6	4	0	0	70.68	0	5.17	Moderately soluble	Low	No	No	No	Yes	Yes	No	No	1	0.55	0	1	4.81	5
91		41	CID:10467	Molecule 52	CCCCCCCCCCCCCCCCCCCC(=O)O	C20H40O2	312.53	22	0	0.95	18	2	1	100.03	37.3	9.29	Poorly soluble	Low	No	No	Yes	No	No	No	No	1	0.85	0	0	2.77	5
92		42	CID:8215	Molecule 81	CCCCCCCCCCCCCCCCCCCCCC(=O)O	C22H44O2	340.58	24	0	0.95	20	2	1	109.64	37.3	10.37	Poorly soluble	Low	No	No	Yes	No	No	No	No	1	0.85	0	0	3	5
93		43	CID:10407	Molecule 18	C=CC(=C)CCC=C(CCC=C(C)C)C	C15H24	204.35	15	0	0.47	7	0	0	72.32	0	6.03	Moderately soluble	Low	No	No	Yes	No	Yes	No	No	1	0.55	0	2	3.42	5
94		44	CID:5282767	Molecule 90	CCCCCCCCCCC=CCCCCCCCC(=O)O	C20H38O2	310.51	22	0	0.85	17	2	1	99.55	37.3	8.72	Poorly soluble	Low	No	No	Yes	No	Yes	No	No	1	0.85	0	1	3.3	5
95		45	CID:2734086	Molecule 51	C[C@H](CCC[C@@H](CCCC(C)C)C)CCC[C@](CCC1=C(C)C(=O)C(=C(C1=O)C)C)(O)C	C29H50O3	446.71	32	0	0.79	15	3	1	140.05	54.37	8.77	Poorly soluble	Low	No	Yes	Yes	No	No	No	No	1	0.55	1	1	5.74	5
96		46	CHEMSPIDER:20120067	Molecule 47	CCCCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2[C@@H](C)[C@H](C)CC1)C)C)C	C48H84O2	693.18	50	0	0.94	18	2	0	221.79	26.3	17.99	Insoluble	Low	No	Yes	No	No	No	No	No	2	0.17	0	1	8.21	5
97		47	CASID:35949-86-1	Molecule 2	CCCCCCCCC=CCCCCCCCC(=O)OC1(O)C(O)C(COC2OC(CO)C(C(C2O)O)O)OC(C1(O)O)OCCC	C33H60O14	680.82	47	0	0.91	24	14	8	171.04	225.06	3.76	Moderately soluble	Low	No	No	No	No	No	No	No	3	0.17	0	2	7.51	5
98
99
100