NVIK Physicochemical Properties

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Circular plot illustrating the overall distribution of physicochemical properties of 142 small molecule NVIs

Table:Physicochemical Properties of NVIs

NVIC Structure	NVIC ID	Molecular Weight	H-bond Acceptor	H-bond Donor	Rotatable bonds	LogP	TopoPSA
*NVIC0001*	NVIC0001	460.46	7	2	6	8.90	72.42
*NVIC0002*	NVIC0002	606.71	8	0	2	6.75	61.86
*NVIC0003*	NVIC0003	447.53	7	2	1	2.84	87.74
*NVIC0004*	NVIC0004	461.44	7	0	3	7.66	54.45
*NVIC0005*	NVIC0005	401.49	6	0	5	3.95	89.21
*NVIC0006*	NVIC0006	464.65	5	1	9	6.17	58.64
*NVIC0007*	NVIC0007	485.53	9	2	2	2.97	105.56
*NVIC0008*	NVIC0008	285.72	3	1	2	3.86	42.09
*NVIC0009*	NVIC0009	319.75	7	5	6	2.35	142.80
*NVIC0010*	NVIC0010	493.55	10	7	4	0.16	168.94
*NVIC0011*	NVIC0011	276.28	3	0	0	4.10	47.28
*NVIC0012*	NVIC0012	504.44	16	11	8	-7.57	268.68
*NVIC0013*	NVIC0013	479.50	7	2	7	5.47	104.74
*NVIC0014*	NVIC0014	523.63	8	3	7	4.48	126.68
*NVIC0015*	NVIC0015	602.59	10	4	14	2.10	213.36
*NVIC0016*	NVIC0016	385.60	1	0	7	8.33	6.25
*NVIC0017*	NVIC0017	259.22	8	6	3	-1.60	161.92
*NVIC0018*	NVIC0018	445.43	12	8	10	-2.70	207.27
*NVIC0019*	NVIC0019	391.40	6	4	7	4.02	107.46
*NVIC0020*	NVIC0020	414.50	7	2	6	1.99	104.57
*NVIC0021*	NVIC0021	250.30	6	3	2	1.19	107.71
*NVIC0022*	NVIC0022	472.49	9	2	0	2.22	113.76
*NVIC0023*	NVIC0023	447.53	7	2	0	3.15	87.74
*NVIC0024*	NVIC0024	656.50	19	12	7	-3.27	326.96
*NVIC0025*	NVIC0025	372.48	5	0	5	3.78	79.90
*NVIC0026*	NVIC0026	540.05	6	1	9	6.47	137.37
*NVIC0027*	NVIC0027	493.59	7	1	0	3.41	105.14
*NVIC0028*	NVIC0028	344.31	11	9	8	-5.76	200.53
*NVIC0029*	NVIC0029	225.10	2	1	5	4.45	35.25
*NVIC0030*	NVIC0030	282.38	2	0	1	4.11	34.14
*NVIC0031*	NVIC0031	229.63	6	4	2	-1.10	159.29
*NVIC0032*	NVIC0032	684.99	10	0	37	8.92	111.68
*NVIC0033*	NVIC0033	541.40	7	0	7	6.10	110.57
*NVIC0034*	NVIC0034	353.40	4	1	4	4.37	97.63
*NVIC0035*	NVIC0035	252.27	4	2	2	4.71	58.20
*NVIC0036*	NVIC0036	484.58	6	0	4	6.63	97.64
*NVIC0037*	NVIC0037	299.76	6	3	5	0.76	136.51
*NVIC0038*	NVIC0038	296.35	6	3	3	0.05	131.72
*NVIC0039*	NVIC0039	135.13	2	2	0	-0.60	80.48
*NVIC0040*	NVIC0040	383.40	7	3	3	1.68	156.24
*NVIC0041*	NVIC0041	407.53	5	1	7	3.87	83.66
*NVIC0042*	NVIC0042	451.50	9	1	8	2.13	137.32
*NVIC0043*	NVIC0043	390.43	8	2	7	2.45	110.55
*NVIC0044*	NVIC0044	469.96	5	1	6	5.68	128.14
*NVIC0045*	NVIC0045	476.60	6	2	8	9.99	64.68
*NVIC0046*	NVIC0046	480.94	6	1	5	5.06	83.84
*NVIC0047*	NVIC0047	459.97	3	0	6	6.50	12.47
*NVIC0048*	NVIC0048	222.33	2	2	2	4.46	40.46
*NVIC0049*	NVIC0049	55.85	0	0	0	0.00	0.00
*NVIC0050*	NVIC0050	295.38	2	1	3	4.64	69.62
*NVIC0051*	NVIC0051	194.19	5	0	0	-0.60	58.44
*NVIC0052*	NVIC0052	454.61	5	0	13	4.71	63.95
*NVIC0053*	NVIC0053	372.48	7	0	4	1.71	119.76
*NVIC0054*	NVIC0054	319.88	3	1	8	4.14	28.16
*NVIC0055*	NVIC0055	508.91	4	1	9	5.12	37.39
*NVIC0056*	NVIC0056	616.83	8	3	17	6.51	130.36
*NVIC0057*	NVIC0057	344.84	2	0	4	8.55	17.82
*NVIC0058*	NVIC0058	543.52	12	6	5	-1.60	206.07
*NVIC0059*	NVIC0059	233.18	6	3	2	1.46	103.70
*NVIC0060*	NVIC0060	484.60	6	0	3	5.40	74.76
*NVIC0061*	NVIC0061	171.24	3	2	3	1.39	63.32
*NVIC0062*	NVIC0062	372.50	2	0	4	5.51	9.49
*NVIC0063*	NVIC0063	504.44	8	6	0	5.76	155.52
*NVIC0064*	NVIC0064	1550.18	21	13	28	-0.02	339.09
*NVIC0065*	NVIC0065	244.21	7	4	3	-3.00	143.72
*NVIC0066*	NVIC0066	384.24	6	4	11	3.23	124.44
*NVIC0067*	NVIC0067	418.43	8	2	6	6.53	86.44
*NVIC0068*	NVIC0068	665.44	18	8	11	-5.30	337.24
*NVIC0069*	NVIC0069	297.33	6	3	3	-0.40	144.61
*NVIC0070*	NVIC0070	1060.23	26	14	37	0.10	413.78
*NVIC0071*	NVIC0071	272.25	5	3	1	2.51	86.99
*NVIC0072*	NVIC0072	670.88	11	4	10	3.36	153.37
*NVIC0073*	NVIC0073	408.81	8	1	6	6.18	49.41
*NVIC0074*	NVIC0074	531.41	10	2	7	4.02	95.74
*NVIC0075*	NVIC0075	548.44	10	1	9	5.38	78.95
*NVIC0076*	NVIC0076	549.42	11	1	9	4.74	82.19
*NVIC0077*	NVIC0077	561.44	11	1	9	4.86	82.19
*NVIC0078*	NVIC0078	291.27	5	4	2	-2.00	149.92
*NVIC0079*	NVIC0079	282.47	2	1	15	8.19	37.30
*NVIC0080*	NVIC0080	650.76	12	2	17	5.10	171.96
*NVIC0081*	NVIC0081	267.24	6	5	2	-1.80	150.40
*NVIC0082*	NVIC0082	315.40	3	1	6	6.81	46.17
*NVIC0083*	NVIC0083	346.34	6	1	6	3.91	107.77
*NVIC0084*	NVIC0084	387.52	3	1	8	8.73	32.70
*NVIC0085*	NVIC0085	267.24	7	5	3	-1.80	130.83
*NVIC0086*	NVIC0086	284.23	7	4	3	-2.10	140.97
*NVIC0087*	NVIC0087	413.61	5	3	9	5.62	68.36
*NVIC0088*	NVIC0088	475.63	8	3	18	6.81	113.60
*NVIC0089*	NVIC0089	289.35	3	0	3	2.58	63.60
*NVIC0090*	NVIC0090	303.83	3	0	8	6.54	12.47
*NVIC0091*	NVIC0091	312.41	4	0	2	3.65	40.62
*NVIC0092*	NVIC0092	157.10	4	2	1	-0.30	89.10
*NVIC0093*	NVIC0093	259.35	3	2	6	4.05	41.49
*NVIC0094*	NVIC0094	425.43	8	2	4	3.54	118.61
*NVIC0095*	NVIC0095	388.40	6	3	5	6.03	82.59
*NVIC0096*	NVIC0096	1202.64	23	5	15	8.40	278.80
*NVIC0097*	NVIC0097	384.65	1	1	6	9.89	20.23
*NVIC0098*	NVIC0098	610.52	16	10	6	-1.69	269.43
*NVIC0099*	NVIC0099	516.55	8	5	6	5.12	144.52
*NVIC0100*	NVIC0100	400.65	2	2	6	7.93	40.46
*NVIC0101*	NVIC0101	446.72	4	0	0	7.08	24.94
*NVIC0102*	NVIC0102	530.45	8	1	9	2.57	82.88
*NVIC0103*	NVIC0103	685.83	8	2	7	6.19	100.53
*NVIC0104*	NVIC0104	207.19	6	2	4	0.66	91.65
*NVIC0105*	NVIC0105	504.44	16	11	11	-7.73	276.52
*NVIC0106*	NVIC0106	531.20	10	3	8	-6.10	330.26
*NVIC0107*	NVIC0107	446.50	6	3	8	4.72	116.66
*NVIC0108*	NVIC0108	228.21	7	1	1	0.18	88.83
*NVIC0109*	NVIC0109	743.41	23	8	13	-1.18	397.05
*NVIC0110*	NVIC0110	245.19	8	4	2	-1.90	131.69
*NVIC0111*	NVIC0111	567.05	8	2	10	3.24	99.88
*NVIC0112*	NVIC0112	495.64	6	1	12	6.43	67.45
*NVIC0113*	NVIC0113	255.74	1	0	0	0.00	66.20
*NVIC0114*	NVIC0114	326.39	8	2	1	-2.10	131.68
*NVIC0115*	NVIC0115	1084.24	28	14	22	-0.40	514.53
*NVIC0116*	NVIC0116	245.26	0	0	0	2.07	0.00
*NVIC0117*	NVIC0117	515.90	3	1	8	4.14	28.16
*NVIC0118*	NVIC0118	402.66	2	2	5	8.55	40.46
*NVIC0119*	NVIC0119	256.03	4	1	5	-3.60	140.62
*NVIC0120*	NVIC0120	382.26	5	2	5	4.06	104.17
*NVIC0121*	NVIC0121	709.02	9	5	22	7.69	153.75
*NVIC0122*	NVIC0122	314.26	5	0	4	2.89	106.02
*NVIC0123*	NVIC0123	622.76	8	0	4	6.09	61.86
*NVIC0124*	NVIC0124	349.30	6	2	6	5.12	92.70
*NVIC0125*	NVIC0125	307.35	5	2	8	1.63	116.06
*NVIC0126*	NVIC0126	394.46	6	0	3	2.71	68.61
*NVIC0127*	NVIC0127	376.40	4	2	6	4.23	100.45
*NVIC0128*	NVIC0128	337.31	6	1	4	2.78	97.63
*NVIC0129*	NVIC0129	307.35	5	2	8	1.67	116.06
*NVIC0130*	NVIC0130	203.24	3	2	4	2.39	53.09
*NVIC0131*	NVIC0131	233.18	6	3	2	1.46	103.70
*NVIC0132*	NVIC0132	385.46	5	2	7	4.98	61.44
*NVIC0133*	NVIC0133	666.58	21	15	9	-9.99	358.83
*NVIC0134*	NVIC0134	374.47	4	1	5	4.78	45.33
*NVIC0135*	NVIC0135	502.64	6	1	7	5.46	60.03
*NVIC0136*	NVIC0136	374.47	4	1	5	4.78	45.33
*NVIC0137*	NVIC0137	356.35	9	1	4	1.70	91.41
*NVIC0138*	NVIC0138	390.80	9	1	4	2.35	91.41
*NVIC0139*	NVIC0139	386.34	11	2	4	1.04	128.71
*NVIC0140*	NVIC0140	1626.23	24	16	30	-2.33	399.78
*NVIC0141*	NVIC0141	362.28	11	5	3	-0.50	182.47
*NVIC0142*	NVIC0142	336.43	4	1	2	2.77	41.57

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