smiles
stringlengths 11
172
| product_name
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41
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int64 8
77
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O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=CSC(=N3)C
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4351E6207126D3AD_BBE8E406C3EFBB66_6031_UN
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O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=C(CC)N=C(C=C3)C(C)C
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8A1643DCFFB3862E_D1753AA79CC74D4D_6031_UN
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O(C(=O)C1=C(OC=N1)C2=CC=CS2)C[C@@H]3C[C@@H](OC)CN3
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2939B87AED4F1BF0_E7A620D2DC6B4E52_6031_DP
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O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC(CC3=CC=CC=C3)NC(=O)OCC5C4=C(C=CC=C4)C6=C5C=CC=C6
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E4E3DC68571BEAE5_5395E3F5097A2143_6031_UN
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O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3CNCCC3C
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69153B9B1D7E00B5_4B96798E38B5D1A8_6031_UN
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O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCC[N](=O)=O
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O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3COC(=O)N3
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CCA217D32E70453E_CD1122137C025720_6031_UN
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O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=C(N)C(=CC=C3)Cl
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A104411C9B202BDD_4295405B41717B31_6031_UN
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O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
|
111AFC7E98192A62_0C217B1558E91507_6031_UN
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O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCC3=CC=N[N]3CC
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D554CFA72ECBDBCE_5A4A932C60328A36_6031_UN
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O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=C(OC)NC(N=C3N4CCOCC4)=N
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75628CAA4BA23FC0_9856558198E31CE9_6031_UN
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162B6AA1E43CCA42_7DB23B992B05532F_6031_UN
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O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCCC[S](=O)(=O)O
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455BC2B054E09F55_F287201F62603CB0_6031_UN
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O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=C[N](N=C3)CCC4=CC=CC=C4
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0E056074C65B2F0D_CD545983B5394355_6031_UN
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|
A17FBFA54D242112_F911D0959C95CE85_6031_UN
| 20 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC(C)Br
|
3E7171878359B0CB_A23644D5B30DA12B_6031_UN
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O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC(C(C)C)F
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0F5233FB49BF844F_05458FDE5FD9E848_6031_UN
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O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=CC(=C(C=C3)OC(F)F)OC
|
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O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCOCCOC
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9463FE50A2329791_2E3B6170E8FE0CEA_6031_UN
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O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCC3=CC4=C(C=C3)C=CC=C4
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7C0D1FB676DA7907_02583E5A11CBF05A_6031_UN
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O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCCCCN(C)C
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5E448795CDF87E5E_59E37F6DB021BB5D_6031_UN
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O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCCC3CCOCC3
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B3D4CD134DB97B16_139BEB9771AB4799_6031_UN
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O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=CN=C([N]3C)S
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B19EACBA2D900ED3_4D9B8E5562A9EF7A_6031_UN
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O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3CCCC4=C3N=CC=C4
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8BBDE39301A8BC31_B5815355B0C85D20_6031_UN
| 24 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC(CCC)Cl
|
62B7B8DF991BEFD6_2A0C62AB47DFAE10_6031_UN
| 19 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)C[C@@H](NCC3=CC=C(OC)C=C3)C(C)C
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4B5639576680527C_0C464D513BC02397_6031_UN
| 28 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3CCCCN3C4=NC=CN=C4
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754111C8C3609892_437FEDA1B59416CB_6031_UN
| 26 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC(CC(C)C)CN
|
929A28EBFA69D9FC_B2125E5F3E37FD6E_6031_UN
| 21 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC[N]3C(=NC4=C3C=CC(=C4)Cl)CCl
|
AD984F40693FD29C_3F47D70C942ED325_6031_UN
| 27 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCCNCC
|
B9C2CEEE3BD4E89E_359F252DDC807E9C_6031_UN
| 19 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCC3(CN)CCCCC3
|
9913CE0F05298699_6A9BAE79508F0B0A_6031_UN
| 23 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC4(C)CC3=C(C=CC=C3)N4
|
4F8FDF57B9A21099_31EDB30F2326540F_6031_UN
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O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=C[N](N=C3C)C
|
2C4D038AE2BC045F_3B3F362782F04C23_6031_UN
| 21 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3(C)CCCCCC3
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9F574F1AC2A4F09F_51E122DED450572E_6031_UN
| 22 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCOCCOCCCl
|
64C4FC127390A6FE_5611B4C474C28BA3_6031_UN
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O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=C(C)[NH]N=C3
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DF2746077C3DAA5A_714488B41BA52252_6031_UN
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O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC(NC)C3=CC(=CC=C3)F
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69E9CD270C027D28_1DEA239E46793FB2_6031_UN
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O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=CC=CC(=C3OC(F)F)OC
|
1657EAC295A9EE7C_F5957ABBB6DFE91B_6031_UN
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O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=NC(=CS3)C4=NC=CC=C4
|
85777BBDEE31718D_A71DC24707B9AF11_6031_UN
| 25 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCC(CC)(N)CC
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4D9FFBF4887A27CF_6DC6AB282035F787_6031_UN
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O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCC3=CN=CS3
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C30394E92F5A01DE_F84BFCF1248392C7_6031_UN
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O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=C(C=C(OCCC)C=C3)C
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D0A472AFA8E49365_BFB3726296CBF5EA_6031_UN
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O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3CC(NC)C3
|
E927D0BDFD1F3B28_20D2F38AB8286121_6031_DP
| 20 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCSC3=N[NH]C(=N3)N
|
385DC90535C6F643_6B89A71037CA430A_6031_UN
| 22 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3(N)CCOC3
|
3C67E1237693DCB2_5C49F13931B6DBC5_6031_UN
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O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCNCC3=CC=N[N]3CC
|
E145AD52D64B52A8_D0E6C205650086C8_6031_UN
| 24 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCC3(CN)CCCC3
|
6E5971F2FA8D5861_FC1E29192E2367B1_6031_UN
| 22 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3CCCC(F)C3
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83994B09585E670E_9D475C0870CCB911_6031_UN
| 21 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCNC(CC)C3=CC=CC=C3
|
EF234A653DA58B8C_69DEAF2A5C834E7D_6031_UN
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O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC(F)(F)C(F)(F)C(F)(F)C(F)F
|
979EE7A71EE51A84_1B4C82FBCCA71555_6031_UN
| 26 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCC3=CC=CC=C3
|
B2D7903D7844FE92_FB6FF6459A8DF4CD_6031_UN
| 21 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC(N)C3=C(C=CC=C3)OC(F)(F)F
|
BC460D16B3FF80A0_EA19D8241EC7208F_6031_UN
| 27 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=NC4=C([N]3CCCC)C=CC=C4
|
4522A3571AB5CB9D_D29E21E388F0DD4D_6031_UN
| 27 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCOCC[N]3C=NC=N3
|
2FCFBA95501CC7DE_40C5A4539962E5E3_6031_UN
| 23 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=CN=C(C)[N]3C4=CC=CC=C4
|
EEF2D9B893432E97_C9B7FF8263F65DAF_6031_UN
| 26 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=CC=CC(=C3)OC(C)C
|
4E3B1BF23A614F17_DD1CB08A04FCBB3E_6031_UN
| 24 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCCCN=[N]#N
|
09546FB32888965E_60F0F06C72276419_6031_UN
| 20 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC(C)(C)COC3=CC=CC=C3
|
8A84F4115153A246_B6FD759C6704775D_6031_UN
| 25 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCCCNC
|
953A768DE01DDC34_4F21AE3315946CFF_6031_DP
| 19 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=NC(=C(S3)C)OC
|
E40A54C88AE81BA9_C4198991A5892D0D_6031_UN
| 22 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)C[C@H]3CCCN3
|
044718B2EE7B6AD5_6A3F0F7C0258F7C0_6031_UN
| 19 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3(C(OC)=O)CNC3
|
94DCD5E1F8EB71CD_22A92859A2129549_6031_UN
| 22 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=NC=C(O3)C4=CC=CC=C4
|
E6A0A62A176547E6_505EA91EF4EF2CD8_6031_UN
| 25 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCNC(C)C#N
|
E48063475B505E04_F97E3301D19FD4F8_6031_UN
| 20 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC4CCC3(CC3)CC4
|
11E1F33DE9CFBFFD_2A24C73C14E8A54C_6031_UN
| 22 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3CC(OC)C3
|
EAD405CDE1C7C229_AA05BFC29346DB9A_6031_UN
| 20 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=CC=CC(=C3Cl)OC
|
3EC6330CDBD93274_934403792765D6F3_6031_UN
| 23 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3(C)CN(C3)C4CC4
|
F7E35FD57C213FD2_7FCB8CC1DFEC9D57_6031_UN
| 22 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC(C(OC)=O)CNC
|
EFB995340A2994A6_E2BD783A34A93FA2_6031_DP
| 22 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCN3C(=O)CNC3=O
|
C25637F886FB6A00_06D04A640E6C1FF1_6031_UN
| 22 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3(CCOCC3)C4CC4
|
546F9105EB560915_D992643FDBE7D975_6031_UN
| 23 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=C(OC)C=CC(=C3)Br
|
A8F6899A723C64AE_A36627046BB32565_6031_UN
| 23 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC(CC3=C[N](C)N=C3)CN
|
825C4CAA5B0A15EB_2944A47C18D09788_6031_UN
| 24 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC(C)(C)CBr
|
DE61B7CDF71BA4CA_817235EBA9190A57_6031_UN
| 19 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3CCCCN3
|
1F71AA04EAE1AB00_33BA86E585AB77FE_6031_UN
| 20 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=CN=C(OC)C=C3OC
|
5EA158C9A18AA937_DC3EA5281DC7D9A2_6031_UN
| 24 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCCC3=NN=C4[N]3C=C(N)C=C4
|
8498A782A55173DB_8EAE3F2E21DC702F_6031_UN
| 26 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCCC(C)(C)C#N
|
57266404C1078F0A_3D2854E0B913F580_6031_UN
| 21 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=C(N(C)C)N=CC(=C3)Br
|
A0FA2E232704DE3C_75076894B5F84CB2_6031_UN
| 24 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)C[C@]3(C)CCCN3
|
8676E2A653621209_B516A8496EA15547_6031_UN
| 20 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC(CN)C3=C(C=CC=C3)Cl
|
6BA45D8C4E83AB7D_87D6229397F7EBAC_6031_UN
| 24 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC(C)(C)[N]3C=CN=C3
|
4555DA30CA08EB00_54CD4F1F02775EDA_6031_UN
| 22 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=NC=CC(=C3)CN
|
019F1FAC81D55869_0C268ED992AD2805_6031_UN
| 22 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=NC4=C([N]3CCCC)C=CC(=C4)N
|
9D9FE74390E38E67_9B3D3261C23E7CCC_6031_UN
| 28 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3NCCC=C3
|
DF48497FA3F19504_28C174AAF91AC05D_6031_UN
| 20 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=NOCCC3
|
239B93FDAFDF7C0D_006540856E1DB175_6031_UN
| 20 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCC#CC3=CC=C(C=C3)CN4CCOCC4
|
2CDBC29B551C2775_9C5B8831AA08AB55_6031_UN
| 30 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=NOC(=N3)C4=C(C)C=CC=C4
|
B767804D727CB652_FDAC5509ED93C146_6031_UN
| 26 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=C(C)C=C(C=C3)Cl
|
C389B489C5BB8275_EFBCA022E168B22B_6031_UN
| 22 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=C(OC)C=CC(=C3)[S](=O)(=O)C
|
1824935A9A8B2614_BF7A00EC989F89D9_6031_UN
| 26 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=CC(=C(OC)C=C3)OC
|
765ED1881588162D_FC979855879A1962_6031_UN
| 24 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC(C(OC)=O)N
|
F08B0DE7D52AFEDE_75928A4B940BDF4D_6031_UN
| 20 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3CCCCO3
|
F46349E0166F1A76_CEB00AA141D21588_6031_UN
| 20 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)C[C@H]3[C@@H](CNC3)C4CCOCC4
|
7C726CD101B55E9B_5F7759782B0F5D48_6031_UN
| 25 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCCCCC(C)N
|
5867AE5D6C020E0C_4DEBB443F4D31940_6031_UN
| 21 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3CNCC4=C3C=CC=C4
|
C49C813F905AE579_A2AEA31A39C03786_6031_DP
| 24 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=C(OC(C)C)C=CN=C3
|
BBCC3A923C45E2C3_4BBE71BB4024B630_6031_UN
| 24 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CC3=CC4=C(C(=C3)Br)C=CC=C4
|
ADF7B319DA0EB12E_3FA8331312D738F3_6031_UN
| 25 |
O(C(=O)C1=C(OC=N1)C2=CC=CS2)CCNC3=NC=CN=C3
|
CC451E3AB200EE0B_8679107C4ABCFC0C_6031_UN
| 22 |
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