rdkit/Data/NCI/first_200.tpsa.csv

1	# TPSA data calculated using Daylight tools and Ertl's contrib program tpsa.c
2	CC1=CC(=O)C=CC1=O,34.14
3	S(SC1=NC2=CC=CC=C2S1)C3=NC4=C(S3)C=CC=C4,25.78
4	OC1=C(Cl)C=C(C=C1[N+]([O-])=O)[N+]([O-])=O,106.51
5	[O-][N+](=O)C1=CNC(=N)S1,82.78
6	NC1=CC2=C(C=C1)C(=O)C3=C(C=CC=C3)C2=O,60.16
7	OC(=O)C1=C(C=CC=C1)C2=C3C=CC(=O)C(=C3OC4=C2C=CC(=C4Br)O)Br,87.74
8	CN(C)C1=C(Cl)C(=O)C2=C(C=CC=C2)C1=O,37.38
9	CC1=C(C2=C(C=C1)C(=O)C3=CC=CC=C3C2=O)[N+]([O-])=O,77.28
10	CC(=NO)C(C)=NO,65.18
11	C1=CC=C(C=C1)P(C2=CC=CC=C2)C3=CC=CC=C3,0.00
12	CC(C)(C)C1=C(O)C=C(C(=C1)O)C(C)(C)C,40.46
13	CC1=NN(C(=O)C1)C2=CC=CC=C2,32.67
14	NC1=CC=NC2=C1C=CC(=C2)Cl,38.91
15	CCCCCC[CH]1CCCCN1,12.03
16	O=CC1=C2C=CC=CC2=CC3=C1C=CC=C3,17.07
17	BrN1C(=O)CCC1=O,37.38
18	CCCCCCCCCCCCCCCC1=C(N)C=CC(=C1)O,46.25
19	C(COC1=C(C=CC=C1)C2=CC=CC=C2)OC3=CC=CC=C3C4=CC=CC=C4,18.46
20	CCCCSCC,0.00
21	CC(=O)NC1=NC2=C(C=C1)C(=CC=N2)O,75.11
22	CC1=C2C=CC(=NC2=NC(=C1)O)N,72.03
23	CCOC(=O)C1=CN=C2N=C(N)C=CC2=C1O,98.33
24	CC1=CC(=NC=C1)N=CC2=CC=CC=C2,25.25
25	C[N+](C)(C)CC1=CC=CC=C1,0.00
26	C[N+](C)(C)C(=O)C1=CC=CC=C1,17.07
27	ICCC(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3,0.00
28	CC1=CC(=C(C[N+](C)(C)C)C(=C1)C)C,0.00
29	C[C](O)(CC(O)=O)C1=CC=C(C=C1)[N+]([O-])=O,100.67
30	CC1=CC=C(C=C1)C(=O)C2=CC=C(Cl)C=C2,17.07
31	ON=CC1=CC=C(O)C=C1,52.82
32	CC1=CC(=C(N)C(=C1)C)C,26.02
33	CC1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)[N+]([O-])=O,60.21
34	CC(O)(C1=CC=CC=C1)C2=CC=CC=C2,20.23
35	ON=CC1=CC(=CC=C1)[N+]([O-])=O,75.73
36	OC1=C2C=CC(=CC2=NC=C1[N+]([O-])=O)Cl,76.26
37	CC1=CC=CC2=NC=C(C)C(=C12)Cl,12.89
38	CCC(CC)([CH](OC(N)=O)C1=CC=CC=C1)C2=CC=CC=C2,52.32
39	ON=C(CC1=CC=CC=C1)[CH](C#N)C2=CC=CC=C2,56.38
40	O[CH](CC1=CC=CC=C1)C2=CC=CC=C2,20.23
41	COC1=CC=C(CC2=CC=C(OC)C=C2)C=C1,18.46
42	CN(C)[CH](C1=CC=CC=C1)C2=C(C)C=CC=C2,3.24
43	COC1=CC(=C(N)C(=C1)[N+]([O-])=O)[N+]([O-])=O,121.53
44	NN=C(C1=CC=CC=C1)C2=CC=CC=C2,38.38
45	COC1=CC=C(C=C1)C=NO,41.82
46	C1=CC=C(C=C1)C(N=C(C2=CC=CC=C2)C3=CC=CC=C3)C4=CC=CC=C4,12.36
47	C1=CC=C(C=C1)N=C(C2=CC=CC=C2)C3=CC=CC=C3,12.36
48	CC1=C(C2=CC=CC=C2)C(=C3C=CC=CC3=N1)O,33.12
49	CCC1=[O+][Cu]2([O+]=C(CC)C1)[O+]=C(CC)CC(=[O+]2)CC,45.20
50	OC(=O)[CH](CC1=CC=CC=C1)C2=CC=CC=C2,37.30
51	CCC1=C(N)C=C(C)N=C1,38.91
52	CC1=C(C2=CC=CC=C2)C(=C3C=CC=CC3=N1)OC4=CC=CC=C4,22.12
53	N#C[CH](C(C1=CC=CC=C1)C2=CC=CC=C2)C3=CC=CC=C3,23.79
54	C[CH](C#N)N(C)C,27.03
55	CC(=O)[CH]1CC2=C(C=CC=C2)C1=O,34.14
56	O=S(CC1=CC=CC=C1)CC2=CC=CC=C2,17.07
57	C[CH](C1=CC=CC=C1)[C](C)(C#N)C2=CC=CC=C2,23.79
58	CC1=C2CCCCC2=NC(=N1)O,46.01
59	N(C(C1=CC=CC=C1)C2=CC=CC=C2)C(C3=CC=CC=C3)C4=CC=CC=C4,12.03
60	OC1=C2C=CC=CC2=C(N=N1)C3=CC=CC=C3,46.01
61	CC(C)(C(N)=O)C1=CC=CC=C1,43.09
62	OC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3,37.30
63	CCC[N+](CCC)(CCC)CC1=CC=CC=C1,0.00
64	CC1=CC(=C(CC(=O)C2=CC=CC=C2)C(=C1)C)C,17.07
65	COC(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3,9.23
66	CCC(CC)(CC)[CH](OC(=O)C1=C(C=CC=C1)C(O)=O)C2=CC=CC=C2,63.60
67	CC(=O)C(CC1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3,17.07
68	O=S(=O)(CC1=CC=CC=C1)CC2=CC=CC=C2,34.14
69	CC(C)(C)OC(=O)C(C1=CC=CC=C1)C2=CC=CC=C2,26.30
70	N#CC(CC1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3,23.79
71	CC(=CC1=CC=CC=C1)C2=CC=CC=C2,0.00
72	N#C[CH](CC1=CC=CC=C1)C2=CC=CC=C2,23.79
73	C[C](O)([CH](C(O)=O)C1=CC=CC=C1)C2=CC=CC=C2,57.53
74	C[CH]([CH](C(O)=O)C1=CC=CC=C1)C2=CC=CC=C2,37.30
75	ON=CC1=CC=C(Cl)C=C1,32.59
76	COC(C1=CC=CC=C1)C2=CC=CC=C2,9.23
77	O=C(NC(C1=CC=CC=C1)C2=CC=CC=C2)C3=CC=CC=C3,29.10
78	C[N+](C)(CC1=CC=CC=C1)CC2=CC=CC=C2,0.00
79	C1C(=[O+][Cu]2([O+]=C(CC(=[O+]2)C3=CC=CC=C3)C=CC4=CC=CC=C4)[O+]=C1C5=CC=CC=C5)C=CC6=CC=CC=C6,45.20
80	ON=CC1=CC2=C(OCO2)C=C1,51.05
81	CCOC(=O)C(NC(=O)C1=CC=CC=C1)C(=O)OCC,81.70
82	NC1=CC=C(Cl)N=C1,38.91
83	C1CCN(CC1)C(C2=CC=CC=C2)C3=CC=CC=C3,3.24
84	CCOC(=O)C1=C(O)C2=CC=C(Cl)C(=C2N=C1)C,59.42
85	CCN(CC)C(=O)C=CC1=CC=CC=C1,20.31
86	C[N+](C)(C)CC1=CC=C(C=C1)[N+]([O-])=O,43.14
87	C[N+](C)(C)CC1=CC=CC(=C1)[N+]([O-])=O,43.14
88	O=C(C[CH](N1CCCCC1)C2=CC=CC=C2)C3=CC=CC=C3,20.31
89	COC(N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2,12.47
90	CN(C)CCC(=O)C1=CC=CC=C1,20.31
91	CCCCN(CCCC)C(C)=O,20.31
92	CC1=C(CO)C=CC=C1,20.23
93	CCN(CC)CCC(=O)OC,29.54
94	Cl[CH](CC1=CC=CC=C1)C2=CC=CC=C2,0.00
95	CC(C)CC(=O)CC(C)=O,34.14
96	CCN(CC)CCC#N,27.03
97	COC1=CC=C(CC#N)C=C1,33.02
98	CN(CC1=CC=CC=C1)C2=CC=CC=C2,3.24
99	COC1=CC=C(C=C1)C(C)(C)C#N,33.02
100	CCC(CC)([CH](O)C1=CC=CC=C1)C2=CC=CC=C2,20.23
101	CC(OC(=O)C1=CC=CC=C1)=CC2=CC=CC=C2,26.30
102	CCN(CC)C(C)=O,20.31
103	CCCCO[CH](N1CCCCC1)C2=CC=CC=C2,12.47
104	CCCCCCCCN(CC)CC,3.24
105	CCO[CH](C)C1=CC=CC=C1,9.23
106	CCN(CC)C(=O)CC,20.31
107	CCCCOC(OCCCC)C1=CC=CC=C1,18.46
108	C[Si](C)(C)CC1=CC=CC=C1,0.00
109	CCN(CC)CCCCCCNC1=C2C=CC(=CC2=NC=C1)Cl,28.16
110	CC(=O)C1=CC(=C(O)C(=C1)C)C,37.30
111	CCOC(=O)C1=CC=C(C=C1)S(=O)(=O)N(CC)CC,63.68
112	CC(=O)C1=CC=NC=C1,29.96
113	CC1=C(C)C(=C(C[N+](C)(C)C)C(=C1)C)C,0.00
114	OCC(F)(F)C(F)F,20.23
115	OCC(F)(F)C(F)(F)C(F)(F)C(F)F,20.23
116	OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F,20.23
117	FC(F)C(F)(F)C(F)(F)C(F)(F)COC(=O)CCCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F,52.60
118	CC(CC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F)CC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F,52.60
119	CC(C)(C)O[Si](OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)OC(C)(C)C,36.92
120	FC(F)C(F)(F)C(F)(F)C(F)(F)COC(=O)C1=C(C=CC=C1)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F,52.60
121	CN1C2=C(SC3=C1C=CC=C3)C=CC=C2,3.24
122	CCN1C2=C(SC3=C1C=CC=C3)C=CC=C2,3.24
123	CCN1C2=C(C=CC=C2)[S](=O)C3=C1C=CC(=C3)[N+]([O-])=O,63.45
124	CN1C2=C(C=CC=C2)S(=O)C3=C1C=CC=C3,20.31
125	ClCC(=O)C1=CC2=C(SC3=CC=CC=C3N2)C=C1,29.10
126	CC[N+]([O-])(CC)CCCN1C2=C(C=CC=C2)S(=O)C3=C1C=CC=C3,43.37
127	COC(=O)C1=C2NC3=CC=CC=C3SC2=CC=C1,38.33
128	CC(=O)N1C2=C(SC3=C1C=C(C=C3)C(=O)CCl)C=CC=C2,37.38
129	CC(=O)N1C2=C(SC3=C1C=CC4=C3C=CC=C4)C=CC=C2,20.31
130	S1C2=CC3=CC=CC=C3C=C2N=C1C4=CC=CC=C4,12.89
131	O=C1CSC2=C(N1)C=CC=C2,29.10
132	C1CN(CCO1)[Se][Se]N2CCOCC2,24.94
133	CCN(CC)N=O,32.67
134	CCCN(CCC)N=O,32.67
135	CC(C)CN(CC(C)C)N=O,32.67
136	CCCCN(CC)N=O,32.67
137	CCCC[CH](CC)CN(C[CH](CC)CCCC)N=O,32.67
138	CN(N=O)C1=CC=CC=C1,32.67
139	O=NN1CCCCC1,32.67
140	O=NN1CCOCC1,41.90
141	CCCCOC(=O)C=CC(=O)OCCCC,52.60
142	OC(=O)CBr,37.30
143	OC(=O)CCl,37.30
144	OC(=O)C=CC(=O)C1=CC=CC=C1,54.37
145	NC1=C(C=CC=C1)C(O)=O,63.32
146	OP(O)(=O)C1=CC=CC=C1,57.53
147	OS(=O)(=O)C1=CC=CC=C1,54.37
148	NC1=C(C=CC=C1)S(O)(=O)=O,80.39
149	OS(=O)(=O)C1=CC(=C(Cl)C(=C1)[N+]([O-])=O)[N+]([O-])=O,140.65
150	OC(=O)C1=CC=CC=C1,37.30
151	OC(=O)C1=C(Cl)C=C(C=C1)[N+]([O-])=O,80.44
152	CCCCC(=CC1=CC(=C(O)C(=C1)Cl)Cl)C(O)=O,57.53
153	OC(=O)C(CC1=CC=CC=C1)=CC2=CC(=C(O)C(=C2)I)I,57.53
154	CCCCC(=CC1=CC(=C(O)C(=C1)I)I)C(O)=O,57.53
155	CCCCCCC(=CC1=CC=C(O)C=C1)C(O)=O,57.53
156	OC(=O)C(=CC1=CC(=C(O)C(=C1)Br)Br)C2=CC=C(I)C=C2,57.53
157	OC(=O)C(=CC1=CC(=C(O)C(=C1)Cl)Cl)C2=CC=C(I)C=C2,57.53
158	OC(=O)C(=CC1=CC(=C(O)C(=C1)I)I)C2=CC=C(I)C=C2,57.53
159	CC(=CC1=CC=C(O)C=C1)C(O)=O,57.53
160	OC(=O)C(=CC1=C(O)C(=CC(=C1)Br)Br)C2=CC=CC=C2,57.53
161	OC(=O)C(=CC1=CC(=C(O)C(=C1)Br)Br)C2=CC=CC=C2,57.53
162	OC(=O)C(=CC1=CC(=C(O)C(=C1)Cl)Cl)C2=CC=CC=C2,57.53
163	OC(=O)C(=CC1=CC=CC(=C1)O)C2=CC=CC=C2,57.53
164	NC1=CC(=C(C=C1)C=CC2=C(C=C(N)C=C2)S(O)(=O)=O)S(O)(=O)=O,160.78
165	OS(=O)(=O)CCS(O)(=O)=O,108.74
166	O[CH]1O[CH]([CH](O)[CH](O)[CH]1O)C(O)=O,127.45
167	OCC(O)=O,57.53
168	CC(C)[CH](Br)C(O)=O,37.30
169	NC1=C2C=CC=CC2=C(C=C1)S(O)(=O)=O,80.39
170	CCOC(=O)N(C1=CC=CC=C1)C2=CC3=C(C=C2)C(=CC(=C3)S(O)(=O)=O)O,104.14
171	CCOP(=O)(NC1=CC(=CC=C1)Cl)OCC,47.56
172	OC(=O)C1=CC=CC=N1,50.19
173	C[CH](Br)C(O)=O,37.30
174	C[CH](Cl)C(O)=O,37.30
175	OC(=O)CCCl,37.30
176	OC(=O)[CH](Br)CBr,37.30
177	OC(=O)C1=NC(=CC=C1)C(O)=O,87.49
178	OC(=O)C1=CC=C(N=C1)C(O)=O,87.49
179	OC(=O)C1=C(C=NC=C1)C(O)=O,87.49
180	CC(=O)C(O)=O,54.37
181	OC(=O)C1=C(O)C=CC=C1,57.53
182	OC(=O)C1=C(O)C(=CC(=C1)[N+]([O-])=O)[N+]([O-])=O,143.81
183	OC(=O)C1=C(O)C(=CC=C1)[N+]([O-])=O,100.67
184	OC(=O)C1=CC(=CC=C1O)[N+]([O-])=O,100.67
185	CCC[CH](Br)C(O)=O,37.30
186	C[CH]1C[CH](C)C(=O)[CH](C1)[CH](O)CC2CC(=O)NC(=O)C2,83.47
187	C[CH]1OC=C2C(=C(C(O)=O)C(=O)C(=C2[CH]1C)C)O,83.83
188	CCCCOC(N)=O,52.32
189	CC1=C(NC(=O)OCCCl)C=CC=C1,38.33
190	ClCCOC(=O)NC1=CC=CC=C1,38.33
191	CCOC(=O)NCC=C,38.33
192	CC1=CC=C(S)C=C1,0.00
193	[O-][N+](=O)C1=CC(=C(SSC2=C(C=C(C=C2)[N+]([O-])=O)[N+]([O-])=O)C=C1)[N+]([O-])=O,172.56
194	OC1(CCCC1)C#CC2(O)CCCC2,40.46
195	O=C(C1=CC=CC=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4,17.07
196	CNCC(N)=O,55.12
197	O=C(C=CC1=CN=CC=C1)C2=CC=CC=C2,29.96
198	O=C(C=CC1=NC=CC=C1)C2=CC=CC=C2,29.96
199	C[CH]([CH](O)C1=CC=CC=N1)C(=O)C2=CC=CC=C2,50.19
200	CC[C](C)(O)C#C[C]1(O)CCCC[CH]1C,40.46
201	CC(=O)NC1=CC(=CC(=C1)C)C,29.10