Compound Name,Catalog Name,SMILE
8TQ,1,SC1=C(N=CC=C2)C2=CC=C1
2,1000,SC1=C(C=CC=C2)C2=CC=C1
3,1005,CC1=C(N=CC=C2)C2=CC=C1
4,1003,OC1=C(N=CC=C2)C2=CC=C1
5,1004,NC1=C(N=CC=C2)C2=CC=C1
6,1002,CSC1=C(N=CC=C2)C2=CC=C1
7a,----,ClC1=C(C=CC=N2)C2=CC=C1
7b,----,CC(C)(C)SC1=C(C=CC=N2)C2=CC=C1
7c,1001,SC1=C(C=CC=N2)C2=CC=C1
8a,----,CC(OC/1=O)(C)OC(C1=C/NC2=CN=CC=C2)=O
8b,----,OC1=CC=NC2=C1N=CC=C2
8c,----,ClC1=CC=NC2=C1N=CC=C2
8d,----,COC(C=C1)=CC=C1CSC2=CC=NC3=C2N=CC=C3
8e,1011,SC1=CC=NC2=C1N=CC=C2
9a,----,FC1=C(N=C(C)C=C2)C2=CC=C1
9b,----,CC1=NC2=C(SC(C)(C)C)C=CC=C2C=C1
9c,1006,SC1=C(N=C(C)C=C2)C2=CC=C1
10a,----,FC1=C(N=CC(C)=C2)C2=CC=C1
10b,----,CC1=CC2=CC=CC(SC(C)(C)C)=C2N=C1
10c,1007,SC1=C(N=CC(C)=C2)C2=CC=C1
11a,----,FC1=C(N=CC=C2C)C2=CC=C1
11b,----,CC1=CC=NC2=C(SC(C)(C)C)C=CC=C21
11c,1008,SC1=C(N=CC=C2C)C2=CC=C1
12a,----,ClC1=C(N=CC=C2)C2=C(C)C=C1
12b,----,CC1=C2C(N=CC=C2)=C(SC(C)(C)C)C=C1
12c,1009,SC1=C(N=CC=C2)C2=C(C)C=C1
13a,----,FC1=C(N=CC=C2)C2=CC(C)=C1
13b,----,CC1=CC(SC(C)(C)C)=C(N=CC=C2)C2=C1
13c,1010,SC1=C(N=CC=C2)C2=CC(C)=C1
14a,----,OC(C1=NC2=C(SC(C)(C)C)C=CC=C2C=C1)=O
14b,2001,SC1=C(N=C(C(O)=O)C=C2)C2=CC=C1
15,2002,SC1=C(N=C(C(OC)=O)C=C2)C2=CC=C1
16a,----,O=C(O)C1=CC2=CC=CC(SC(C)(C)C)=C2N=C1
16b,3001,SC1=C(N=CC(C(O)=O)=C2)C2=CC=C1
17,3002,SC1=C(N=CC(C(OC)=O)=C2)C2=CC=C1
18a,----,FC1=C(N=C(C(O)=O)C=C2C(O)=O)C2=CC=C1
18b,----,FC1=C(N=CC=C2C(O)=O)C2=CC=C1
18c,----,O=C(O)C1=CC=NC2=C(SC(C)(C)C)C=CC=C21
18d,4001,SC1=C(N=CC=C2C(O)=O)C2=CC=C1
19,4002,SC1=C(N=CC=C2C(OC)=O)C2=CC=C1
20,2003,SC1=C(N=C(C(NCC2=CC=CS2)=O)C=C3)C3=CC=C1
21,2004,SC1=C(N=C(C(NCC2=CC=CC=C2)=O)C=C3)C3=CC=C1
22,4004,SC1=C(N=CC=C2C(NCC3=CC=CS3)=O)C2=CC=C1
23,4006,SC1=C(N=CC=C2C(NCC3=CC=CO3)=O)C2=CC=C1
24,3003,SC1=C(N=CC(C(N)=O)=C2)C2=CC=C1
25,3004,SC1=C(N=CC(C(NC)=O)=C2)C2=CC=C1
26,3005,SC1=C(N=CC(C(NCC(OC)=O)=O)=C2)C2=CC=C1
27,3023,SC1=C(N=CC(C(NC2=NC=CO2)=O)=C3)C3=CC=C1
28,3021,SC1=C(N=CC(C(NC2=NC=CS2)=O)=C3)C3=CC=C1
29,3024,SC1=C(N=CC(C(NCC2CCCO2)=O)=C3)C3=CC=C1
30,3010,SC1=C(N=CC(C(NCC2=CC=CO2)=O)=C3)C3=CC=C1
31,3011,SC1=C(N=CC(C(NCC2=CC=CS2)=O)=C3)C3=CC=C1
32,3025,SC1=C(N=CC(C(NCC2=NC=CS2)=O)=C3)C3=CC=C1
33,3022,SC1=C(N=CC(C(NCCC2=CC=CO2)=O)=C3)C3=CC=C1
34,3018,SC1=C(N=CC(C(NCCC2=CC=CS2)=O)=C3)C3=CC=C1
35,3027,SC1=C(N=CC(C(NCCC2=NC=CS2)=O)=C3)C3=CC=C1
36,3007,SC1=C(N=CC(C(NCC2=CC=CC=N2)=O)=C3)C3=CC=C1
37,3008,SC1=C(N=CC(C(NCC2=CC=CN=C2)=O)=C3)C3=CC=C1
38,3009,SC1=C(N=CC(C(NCC2=CC=NC=C2)=O)=C3)C3=CC=C1
39,3006,SC1=C(N=CC(C(NCC2=CC=CC=C2)=O)=C3)C3=CC=C1
40,3015,SC1=C(N=CC(C(NCC2=CC=C(F)C=C2)=O)=C3)C3=CC=C1
41,3016,SC1=C(N=CC(C(NCC2=CC=C(C(F)(F)F)C=C2)=O)=C3)C3=CC=C1
42,3017,SC1=C(N=CC(C(NCC2=CC=C(OC)C=C2)=O)=C3)C3=CC=C1
43,3013,SC1=C(N=CC(C(NCC2=CC=C(OCO3)C3=C2)=O)=C4)C4=CC=C1
44,3019,SC1=C(N=CC(C(NCC2=CC=C(N3CCOCC3)C=C2)=O)=C4)C4=CC=C1
45,3012,SC1=C(N=CC(C(NCCN2CCOCC2)=O)=C3)C3=CC=C1
46,3014,SC1=C(N=CC(C(NCC(NCC(OCC2=CC=CC=C2)=O)=O)=O)=C3)C3=CC=C1
47,C001,OC1=C(N=CC(C(NCCC2=NC=CS2)=O)=C3)C3=CC=C1
48,C002,O=C(NCCC1=NC=CS1)C2=CC3=CC=CC(SC)=C3N=C2
49a,----,FC1=C(C=CC(C)=N2)C2=C(Br)C=C1
49b,----,FC1=C(C=CC(C(O)=O)=N2)C2=C(Br)C=C1
49c,----,FC1=C(C=CC(C(O)=O)=N2)C2=CC=C1
49d,----,FC1=C(C=CC(C(NCCC2=NC=CS2)=O)=N3)C3=CC=C1
49e,----,O=C(NCCC1=NC=CS1)C2=NC3=CC=CC(SCC4=CC=C(OC)C=C4)=C3C=C2
49f,C003,SC1=C(C=CC(C(NCCC2=NC=CS2)=O)=N3)C3=CC=C1
50a,----,CC(OC/1=O)(C)OC(C1=C/NC2=CN=CC(C(OC)=O)=C2)=O
50b,----,OC1=CC=NC2=C1N=CC(C(OC)=O)=C2
50c,----,ClC1=CC=NC2=C1N=CC(C(OC)=O)=C2
50d,----,COC(C=C1)=CC=C1CSC2=CC=NC3=C2N=CC(C(O)=O)=C3
50e,----,COC(C=C1)=CC=C1CSC2=CC=NC3=C2N=CC(C(NCCC4=NC=CS4)=O)=C3
50f,C004,SC1=CC=NC2=C1N=CC(C(NCCC3=NC=CS3)=O)=C2