Pharmaceutical Materials Database - Actuate Lab

ID	Crystal Image	CSD ID	Stress-Strain Curve	Elastic Constants [GPa]
ID	Crystal Image	CSD ID	Stress-Strain Curve	c_ij	c_{_1}	c_{_2}	c_{_3}	c_{_4}	c_{_5}	c_{_6}
76	Crystal Name: 2-Ethyl-4-thiocarbamoylpyridine Chemical Formula: 1 H-M Space Group: Cc HD View 3D View	ETCYPY
				c_{1_}	22.25	8.86	24.56	0	-13.66	0
				c_{2_}	8.86	28.21	12.94	0	-2.44	0
				c_{3_}	24.56	12.94	40.46	0	-19.18	0
				c_{4_}	0	0	0	5.37	0	-2.33
				c_{5_}	-13.66	-2.44	-19.18	0	18.9	0
				c_{6_}	0	0	0	-2.33	0	4.3
77	Crystal Name: 3-Pyridine carboxylic acid Chemical Formula: 1 H-M Space Group: P21/c HD View 3D View	NICOAC01
				c_{1_}	21.73	16.43	8.42	0	1.93	0
				c_{2_}	16.43	46.32	10.39	0	1.39	0
				c_{3_}	8.42	10.39	11.18	0	-1.4	0
				c_{4_}	0	0	0	2.64	0	4.7
				c_{5_}	1.93	1.39	-1.4	0	1.7	0
				c_{6_}	0	0	0	4.7	0	19.45
78	Crystal Name: pyridine-3-carboxamide Chemical Formula: 1 H-M Space Group: P21 HD View 3D View	NICOAM07
				c_{1_}	14.31	10.94	13.39	0	0.94	0
				c_{2_}	10.94	54.08	13.71	0	2.29	0
				c_{3_}	13.39	13.71	40.96	0	1.83	0
				c_{4_}	0	0	0	6.5	0	2.63
				c_{5_}	0.94	2.29	1.83	0	4.84	0
				c_{6_}	0	0	0	2.63	0	3.84
79	Crystal Name: (-)-Phenylephrine Chemical Formula: 1 H-M Space Group: P21 HD View 3D View	PHEPHR
				c_{1_}	15.83	14.82	14.98	0	-2.24	0
				c_{2_}	14.82	24.22	18.73	0	-2.92	0
				c_{3_}	14.98	18.73	50.08	0	-2.8	0
				c_{4_}	0	0	0	5.59	0	-0.25
				c_{5_}	-2.24	-2.92	-2.8	0	5.22	0
				c_{6_}	0	0	0	-0.25	0	7.1
80	Crystal Name: propionic acid Chemical Formula: 1 H-M Space Group: P-1 HD View 3D View	PRONAC02
				c_{1_}	19.24	12.99	7.5	-0.45	0.39	-3.35
				c_{2_}	12.99	19.16	8.27	-0.45	0.46	-2.51
				c_{3_}	7.5	8.27	12.42	0.7	-0.19	1.01
				c_{4_}	-0.45	-0.45	0.7	5.54	2.13	0.16
				c_{5_}	0.39	0.46	-0.19	2.13	4.06	-0.1
				c_{6_}	-3.35	-2.51	1.01	0.16	-0.1	6.49
81	Crystal Name: propionic acid Chemical Formula: 1 H-M Space Group: P21/c HD View 3D View	PRONAC03
				c_{1_}	8.38	-0.38	1	0	1.88	0
				c_{2_}	-0.38	-5.41	2.46	0	0.81	0
				c_{3_}	1	2.46	1.76	0	0.61	0
				c_{4_}	0	0	0	-0.45	0	-0.5
				c_{5_}	1.88	0.81	0.61	0	0.03	0
				c_{6_}	0	0	0	-0.5	0	-3.42
82	Crystal Name: Pyrazine-2-carboxamide Chemical Formula: 1 H-M Space Group: P21/c HD View 3D View	PYRZIN01
				c_{1_}	43.92	13.55	17.76	0	7.66	0
				c_{2_}	13.55	14.06	7.39	0	0.96	0
				c_{3_}	17.76	7.39	37.27	0	3.1	0
				c_{4_}	0	0	0	1.24	0	0.19
				c_{5_}	7.66	0.96	3.1	0	6.6	0
				c_{6_}	0	0	0	0.19	0	4.9
83	Crystal Name: Pyrazine-2-carboxamide Chemical Formula: 1 H-M Space Group: P-1 HD View 3D View	PYRZIN02
				c_{1_}	44.61	11.14	10.09	-2.93	0.3	1.2
				c_{2_}	11.14	31.45	22.28	-17.96	2.16	-0.61
				c_{3_}	10.09	22.28	20.91	-11.72	1.95	-0.29
				c_{4_}	-2.93	-17.96	-11.72	19.79	-2.38	0.78
				c_{5_}	0.3	2.16	1.95	-2.38	5.01	-3.88
				c_{6_}	1.2	-0.61	-0.29	0.78	-3.88	6.2
84	Crystal Name: Pyrazine-2-carboxamide Chemical Formula: 1 H-M Space Group: P21/a HD View 3D View	PYRZIN14
				c_{1_}	32.52	16.96	10.37	0	6.15	0
				c_{2_}	16.96	33.12	15.04	0	2.55	0
				c_{3_}	10.37	15.04	15.63	0	1.77	0
				c_{4_}	0	0	0	8.96	0	2.05
				c_{5_}	6.15	2.55	1.77	0	1.88	0
				c_{6_}	0	0	0	2.05	0	7.32
85	Crystal Name: Pyrazine-2-carboxamide Chemical Formula: 1 H-M Space Group: P21/n HD View 3D View	PYRZIN15
				c_{1_}	15.46	13.2	8.92	0	1.45	0
				c_{2_}	13.2	31.45	16.45	0	1.02	0
				c_{3_}	8.92	16.45	34.46	0	0.24	0
				c_{4_}	0	0	0	9.37	0	2.49
				c_{5_}	1.45	1.02	0.24	0	1.74	0
				c_{6_}	0	0	0	2.49	0	7.14
86	Crystal Name: pyrazine-2-carboxamide Chemical Formula: 1 H-M Space Group: Pc HD View 3D View	PYRZIN32
				c_{1_}	47.15	15.85	20.18	0	6.61	0
				c_{2_}	15.85	15.12	8.56	0	0.02	0
				c_{3_}	20.18	8.56	45.41	0	9.97	0
				c_{4_}	0	0	0	1.95	0	-0.47
				c_{5_}	6.61	0.02	9.97	0	13.19	0
				c_{6_}	0	0	0	-0.47	0	5.79
87	Crystal Name: 6-Chloro-4H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide Chemical Formula: 1 H-M Space Group: P1 HD View 3D View	QQQAUG01
				c_{1_}	24.88	10.82	12.76	-2.97	4.12	-5.71
				c_{2_}	10.82	34.2	14.42	9.53	0.83	-1.73
				c_{3_}	12.76	14.42	26.76	3.73	1.28	-0.05
				c_{4_}	-2.97	9.53	3.73	13.57	1.3	0.68
				c_{5_}	4.12	0.83	1.28	1.3	7.9	-1.7
				c_{6_}	-5.71	-1.73	-0.05	0.68	-1.7	8.16
88	Crystal Name: 4-(dipropylsulfamoyl)benzoic acid Chemical Formula: 1 H-M Space Group: P-1 HD View 3D View	QQQBSS02
				c_{1_}	17.62	8	10.69	-2.94	-4.29	2.87
				c_{2_}	8	18.23	11.87	0.49	-2.63	-2.8
				c_{3_}	10.69	11.87	15.68	-2.17	-2.5	0.13
				c_{4_}	-2.94	0.49	-2.17	5.57	2.43	-3.29
				c_{5_}	-4.29	-2.63	-2.5	2.43	7.76	-3.53
				c_{6_}	2.87	-2.8	0.13	-3.29	-3.53	5.67
89	Crystal Name: 1,3-Dimethyl-3,7-dihydro-1H-purine-2,6-dione monohydrate Chemical Formula: 1 H-M Space Group: P21/n HD View 3D View	THEOPH03
				c_{1_}	22.37	13.15	20.97	0	8.01	0
				c_{2_}	13.15	38.65	17.08	0	2.96	0
				c_{3_}	20.97	17.08	26.65	0	11.16	0
				c_{4_}	0	0	0	9	0	3.9
				c_{5_}	8.01	2.96	11.16	0	9.47	0
				c_{6_}	0	0	0	3.9	0	2.58
90	Crystal Name: Chemical Formula: 1 H-M Space Group: HD View 3D View	UREAOH13
				c_{1_}	40.71	21.74	21.86	0	-7.7	0
				c_{2_}	21.74	39.03	16.9	0	4.78	0
				c_{3_}	21.86	16.9	24.91	0	-4.9	0
				c_{4_}	0	0	0	14.95	0	2.32
				c_{5_}	-7.7	4.78	-4.9	0	9.75	0
				c_{6_}	0	0	0	2.32	0	6.49
91	Crystal Name: Chemical Formula: 1 H-M Space Group: HD View 3D View	WECGIW01
				c_{1_}	17.75	9.02	10.07	-2.26	1.09	-1.89
				c_{2_}	9.02	13.69	10.72	3.2	-2.05	-0.96
				c_{3_}	10.07	10.72	16.48	1.16	1.02	0.38
				c_{4_}	-2.26	3.2	1.16	4.98	-1.81	-0.76
				c_{5_}	1.09	-2.05	1.02	-1.81	2.88	-0.1
				c_{6_}	-1.89	-0.96	0.38	-0.76	-0.1	3.74
92	Crystal Name: Chemical Formula: 1 H-M Space Group: HD View 3D View	XOCXUI02
				c_{1_}	33.42	10.34	8.8	0	-3.88	0
				c_{2_}	10.34	14.68	9.69	0	0.23	0
				c_{3_}	8.8	9.69	11.71	0	-2.64	0
				c_{4_}	0	0	0	5.4	0	0.46
				c_{5_}	-3.88	0.23	-2.64	0	1.62	0
				c_{6_}	0	0	0	0.46	0	1.71
93	Crystal Name: Chemical Formula: 1 H-M Space Group: HD View 3D View	ZOYMOP04
				c_{1_}	15.07	7.92	10.96	0	0.54	0
				c_{2_}	7.92	31.8	13.66	0	-1.11	0
				c_{3_}	10.96	13.66	21.28	0	1.93	0
				c_{4_}	0	0	0	7.49	0	-0.23
				c_{5_}	0.54	-1.11	1.93	0	4.81	0
				c_{6_}	0	0	0	-0.23	0	2.27
94	Crystal Name: Chemical Formula: 1 H-M Space Group: HD View 3D View	ZZZDRQ01
				c_{1_}	11.39	9.3	5.42	-2.24	-0.57	3.31
				c_{2_}	9.3	32.65	17.87	8.86	-1.64	3.83
				c_{3_}	5.42	17.87	22.07	8.35	-3.68	0.68
				c_{4_}	-2.24	8.86	8.35	8.75	-2.91	0.18
				c_{5_}	-0.57	-1.64	-3.68	-2.91	2.72	-0.98
				c_{6_}	3.31	3.83	0.68	0.18	-0.98	3.95
95	Crystal Name: Chemical Formula: 1 H-M Space Group: HD View 3D View	ZZZECG01
				c_{1_}	28.89	5.57	20.04	3.28	6.59	2.98
				c_{2_}	5.57	15.62	11.65	1.38	0.01	1.32
				c_{3_}	20.04	11.65	44.77	8.71	3.32	1.13
				c_{4_}	3.28	1.38	8.71	2.73	0.48	-0.04
				c_{5_}	6.59	0.01	3.32	0.48	8.33	1.47
				c_{6_}	2.98	1.32	1.13	-0.04	1.47	1.64
96	Crystal Name: 7,8-Didehydro-4,5α-epoxy-3-methoxy-17-methylmorphinan-6α-ol Chemical Formula: 1 H-M Space Group: P212121 HD View 3D View	ZZZTSE01
				c_{1_}	18.25	12.55	12.27	0	0	0
				c_{2_}	12.55	17.58	10.74	0	0	0
				c_{3_}	12.27	10.74	18.62	0	0	0
				c_{4_}	0	0	0	5.26	0	0
				c_{5_}	0	0	0	0	5.02	0
				c_{6_}	0	0	0	0	0	7.7
97	Crystal Name: Chemical Formula: 1 H-M Space Group: HD View 3D View	ACSALA13_2A
				c_{1_}	16.15	13.69	10.1	0	1.49	0
				c_{2_}	13.69	19.14	12.36	0	1.11	0
				c_{3_}	10.1	12.36	25.28	0	2.76	0
				c_{4_}	0	0	0	4.11	0	-0.09
				c_{5_}	1.49	1.11	2.76	0	3.94	0
				c_{6_}	0	0	0	-0.09	0	1.01
98	Crystal Name: 2-acetoxybenzoic acid Chemical Formula: 1 H-M Space Group: P21/c HD View 3D View	ACSALA13
				c_{1_}	16.15	13.69	10.1	0	1.49	0
				c_{2_}	13.69	19.14	12.36	0	1.11	0
				c_{3_}	10.1	12.36	25.28	0	2.76	0
				c_{4_}	0	0	0	4.11	0	-0.09
				c_{5_}	1.49	1.11	2.76	0	3.94	0
				c_{6_}	0	0	0	-0.09	0	1.01
99	Crystal Name: Adenosine Chemical Formula: 1 H-M Space Group: P21 HD View 3D View	ADENOS01
				c_{1_}	20.98	13.56	16.48	0	-2.34	0
				c_{2_}	13.56	57.99	19.59	0	-1	0
				c_{3_}	16.48	19.59	34.62	0	-7.95	0
				c_{4_}	0	0	0	17.19	0	-4.74
				c_{5_}	-2.34	-1	-7.95	0	5.66	0
				c_{6_}	0	0	0	-4.74	0	9.82
100	Crystal Name: Chemical Formula: 1 H-M Space Group: HD View 3D View	ADRENL
				c_{1_}	21.21	17.11	18.07	0	-1.88	0
				c_{2_}	17.11	27.19	12.72	0	-1.86	0
				c_{3_}	18.07	12.72	86.44	0	-6.09	0
				c_{4_}	0	0	0	4.34	0	-0.65
				c_{5_}	-1.88	-1.86	-6.09	0	6.41	0
				c_{6_}	0	0	0	-0.65	0	4.74