smiles
stringlengths 11
172
| product_name
stringlengths 41
41
| heavy_atoms
int64 8
77
|
|---|---|---|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CSC(=N4)CN(C)C
|
72BB00484D1532DC_6AE436CCBA0DB960_6031_UN
| 29
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCOC4CCCCC4
|
2A1575440EF32DFD_DE8D58D7385880D8_6031_UN
| 28
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCOC4CCCC4
|
CB8911D516EEB2A8_39E1BFEE0FB0D57D_6031_UN
| 28
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCOC4CCCCC4
|
6D50DC0ED12E3D30_226CA58D16A0B230_6031_UN
| 29
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCNCCCCCC
|
9265EB0C2318905F_0562F0D96DEA4E2A_6031_UN
| 28
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(C)CN
|
88A6BAC1D79FC364_6DC8C6791FDE347E_6031_UN
| 24
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC=C(OC(C)C)C=C4
|
F08888CB4AB4A57C_63801F8AA3C33F1C_6031_UN
| 30
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC4=NC=CN=C4
|
81BFCB68B89F8093_69558219FCAF454E_6031_UN
| 27
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=NC5=C([N]4CCC(C)C)C=CC=C5
|
A2891B89C9ECDCC2_A4B75466A49E060E_6031_UN
| 34
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC(OC)=O
|
654ABA30DDD49B06_FFA20DFDD8E05E96_6031_UN
| 25
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4CCNCC4
|
A988C0B4CC10BD5F_23BF8AC4C43E1D91_6031_DP
| 26
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4CCN(C)CC4
|
D46C5DABDBCA11C1_D451C9DA4F58EB79_6031_UN
| 27
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCC5=NC4=C(C=CC=C4)S5
|
BEF502FF1F4DA27A_10F4791F0DE35BCE_6031_UN
| 31
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCOCCC(C)C
|
1A7DFCE19829672F_A92B630EFA602442_6031_UN
| 27
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCC5=C(C(OCC)=O)[N]4N=C(N=C4N=C5)C(=O)OC
|
6BD97F559C61B997_43A0BDA24C2C4E2A_6031_UN
| 40
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC[N]4N=CC5=C4CCCC5N
|
69F79C8D6ACBCD5B_886449068B4FB431_6031_UN
| 31
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=NC(=CS4)C5=CC=CC=C5
|
520198812B46CB69_4732832198FE81B2_6031_UN
| 31
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCN4CCOC4=O
|
42E559C2A425436C_C14C2244A508A141_6031_UN
| 27
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCN5C(=O)NC4=C(C=CC=C4)C5=O
|
029A49180AC2A8D5_BB9F8C348076A71B_6031_UN
| 33
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=NC=C[N]4C=C
|
4DFCB848422EA7D0_ECBCF2B80D7ED3DD_6031_UN
| 27
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCOC
|
046B91A13D246C08_36A9B24A3EA198E6_6031_UN
| 24
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4CCCOC4
|
290B995F67748F64_C2E234DE47FAB5C6_6031_UN
| 26
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC[N]4N=C(C)C(=C4)CCCN
|
99DF6D1CF0D71944_77D2ABDC8C9AB85B_6031_UN
| 31
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCN(C)C4=CN=C(C=C4)N
|
461683BDB52E090A_62FDF43457148810_6031_UN
| 30
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C(CN(C)C)C=CC=C4
|
13F1E662989F265D_FD7119D42EBCECAB_6031_UN
| 30
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC[N]4C=NC=N4
|
6F3E7C0579215570_D5BABD6FD454F30C_6031_UN
| 26
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC[N]4C=CC=N4
|
2569B9A071018519_D431EF152CFCE909_6031_UN
| 26
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC(OCC)=O
|
4F5125FBE4CD962E_3BE7E9CDB3B247FC_6031_UN
| 26
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCN4C=CC=CC4=O
|
285DEE34E4F5EFF2_7467AEC32950FDAF_6031_UN
| 28
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4(N)CCC5=C4C=CC=C5
|
5618D30CA6419E12_85156D83D7E9CC3D_6031_UN
| 30
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(CC)(C)N
|
AC617370CE9672A9_935476A89BCF26B3_6031_UN
| 25
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC(=C(N)N=C4)Cl
|
1C05A8029EC8378D_5FC627A637626984_6031_UN
| 28
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCOC4=C(N)C=CC(=C4)F
|
11F6747A4E7C4178_B036C1503897B9A1_6031_UN
| 30
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC[N]4C=C(N)C=N4
|
F4B5B48F7790AD39_ED3A12E050CA7644_6031_UN
| 27
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C(OC)C=CC(=C4)N
|
30A6163CA57F3939_07DC93967FE2B649_6031_UN
| 29
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=COC(=N4)C5=CC=CC=C5
|
F62EBD634CA03295_9DFF97EB896173A8_6031_UN
| 31
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCNCC4=C(C=CC=C4)Br
|
767BDA3925D2E169_4B6D8A5C5D34B8AB_6031_UN
| 30
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC(N(C)C)=O
|
64E36C9C150607C1_E4EAB97081B10171_6031_UN
| 26
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCNCC4=CC(=C(C=C4)Cl)Cl
|
15B70D10A3899FFC_41F63D88ECB92955_6031_UN
| 32
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCC4=CC=C(OC(C)C)C=C4
|
25708F38B4E0E26B_D355921F7C3B4F27_6031_UN
| 32
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCOC4=C(C=CC=C4)Cl
|
731C911B25445F8E_C9BA9F8CF24606E7_6031_UN
| 30
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCOCCCN4CCCCC4
|
705E3A03329FF01E_BAC1496C3978932B_6031_UN
| 32
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC=C(OCCC)C=C4
|
2177215F0DD0187A_3CF971B4D5F0BFE1_6031_UN
| 30
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCOCC(F)(F)F
|
55A7A13EBCC0A0B8_A7A1289D3F59BBB6_6031_UN
| 28
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCOC4=CC(=C(C=C4)[N](=O)=O)C(F)(F)F
|
07E2E36538F1DEB3_7E84AB171A455587_6031_UN
| 35
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(N)C4=C(C=CC(=C4)F)F
|
138DD15B31FC3F59_60E2EC76DB7BD4F6_6031_UN
| 30
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC=C(N(CC)CC)C=C4
|
66A4FF626B222A80_CE04150BBE318A55_6031_UN
| 31
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C[NH]C5=CC=CC(=C45)C
|
6BB5267F38D2CC25_096A3EC75553FF3F_6031_UN
| 30
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CN=C(C)S4
|
3B24977948D794E3_164E0007F4A1F97F_6031_UN
| 26
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC5CCCN(CC4=CC=CC=C4)C5
|
0BE949AAC702A1C8_BEE66EC794D37ACA_6031_UN
| 33
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C(OC)C=CC(=C4)C(=O)C
|
170000EE1E29700D_0A900D8499930ECB_6031_UN
| 31
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C(N(CC)CC)C=CC=C4
|
3D141D282BC8AC4A_B673FF1B83E0D6EC_6031_UN
| 31
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C(C=CC=C4)N5CCCCC5
|
3E4684F9A72B0FB1_D55C68E7E33377AE_6031_UN
| 32
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC5CCN(CC4=CC=CC=C4)C5
|
9143F7ABC7F17DA1_F35D0545B7126867_6031_UN
| 32
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4CCCN4
|
D9B36FC18010A410_A898A13E042ADE35_6031_UN
| 25
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C(N=C(C)C=C4Cl)Cl
|
E5FD224A120071E2_0AAB535ADBB6CE67_6031_UN
| 29
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4CCN(C(OCC(C)C)=O)CC4
|
9DABA5388A3E1E19_1CD523A37AB93B2D_6031_UN
| 33
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4CCNC4
|
29AE24EDB187CC7C_6821A0EF8FFD9638_6031_DP
| 25
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4NC(OC4)(C)C
|
99E016E9F17E17B2_F490D2CC34CC1A60_6031_DP
| 27
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C([NH]N=C4C)C
|
8FAB3431F3408B49_1BEB6EB0AB1EB533_6031_UN
| 27
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCNC
|
C662366FF9890982_47752366BCD210FB_6031_DP
| 23
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC[N]5N=C(C4=CC=C(OC)C=C4)C=C5N
|
C2A81A3E085AFC27_DDBCABC40A9487E9_6031_UN
| 35
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@H]4CNCC4
|
702530E6A19FD4A5_5C546CB65086E701_6031_UN
| 25
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@@H]4CNCC4
|
041CC74EF60A3236_C74540AD0DB6A9AA_6031_UN
| 25
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=NC=C([N]4C)Cl
|
69A58734704A16E9_B3E83A88F8B3BA04_6031_UN
| 27
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCN4CCCCCC4=O
|
0C56941BBC465FD1_C7B9CED3FD07F168_6031_UN
| 29
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC5CCN(C(C4=CC(N(C)C=C4)=O)=O)CC5
|
539C495921DCDF3E_0661ED74C283FAD1_6031_UN
| 36
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCN5CCN(C(C4=NN(C)C(C=C4)=O)=O)CC5
|
1531CEBA4190B120_9851D8E3DBC44935_6031_UN
| 37
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@H]4COC(C)(C)O4
|
1458A3536DF30A22_1D5358FA95710E77_6031_UN
| 27
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCN4CCCCC4C
|
B458171635FE0C73_8E07624382901151_6031_UN
| 29
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC5CCN(C(C4=CC=C(N)C=C4)=O)CC5
|
C913B297CD18F882_D69F3C48EFA96F6D_6031_UN
| 35
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC5CCN(C(C4=CC=CC(=C4)N)=O)CC5
|
FE052409BA13983E_153571F364BB5C81_6031_UN
| 35
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC5=C[N]4C=C(Cl)C=C(Cl)C4=N5
|
8BF29E0946FEC3E9_EEF3F996C909F1C0_6031_UN
| 31
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCN5C(=O)NC4=C(C=CC=C4)C5=O
|
0A6167ED11557387_88FDA21A65B9F2E0_6031_UN
| 34
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC4CCCCN4C(C5=CC=C[N]5C)=O
|
FBD7B8C231F7564E_B9D6BD6B6AE1BEB2_6031_UN
| 35
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(NCC)(C)C
|
253BB774AC056672_73AF6DE778B53DF3_6031_UN
| 26
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(NC(C)C)(C)C
|
12C3CE0332AF4333_537BBD03A68FAD4C_6031_UN
| 27
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C(C)N=C(S4)C5=CC=CC=C5
|
A2CFD481E4AD7D82_4D62052C9B542366_6031_UN
| 32
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC5CCN(CC4=CC=CC(=C4)N)CC5
|
9AFB91DEBA308961_629DE3D5F7F871F0_6031_UN
| 34
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=NOC(=N4)C5=CC=C(C=C5)F
|
40361A501F2306C6_A28B84D6A3D16837_6031_UN
| 32
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC5=C(OCCOC)C=C4OCOC4=C5
|
B2D8DE46592B05EA_C42BBC83504E1437_6031_UN
| 34
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCOC4=CC=C(CN)C=C4
|
4B34440383B64F57_EE47224BAE5CF58B_6031_UN
| 30
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CSC(=N4)C5=NC=CC=C5
|
3ADE12CD3E123FAC_87987BB52E968147_6031_UN
| 31
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC5=C(C=C4)[NH]N=N5
|
C6BB133A279AB625_44860B4AF959C5D6_6031_UN
| 29
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=NC=C[NH]4
|
C7A8200222E2A83E_09B5FC08BDDE9C87_6031_UN
| 25
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=NC=C[N]4CC(F)(F)F
|
8A265768C9D07FA3_3F5C4A8FDC4D6613_6031_UN
| 30
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C(C)N=C5SC=C[N]45
|
5E08C83187A0DD58_624ECC8EC40ED61B_6031_UN
| 29
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCSCC4=C(C=C(C=C4)Br)F
|
1BDC19BD05E8DD70_D913B19DBC854563_6031_UN
| 31
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC=CC(=C4)C(OC)=O
|
4EA645E4B67A8967_40009B2A49A26419_6031_UN
| 30
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC[N]4N=C(C=C4N)C5=CC=C(C=C5)I
|
5A7E1748FA4906AD_44C48399D521CA4A_6031_UN
| 34
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCOC(C)C
|
BCE298FF7773FF32_9B12A9E56754294D_6031_UN
| 26
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCC4=C[N](C)N=C4
|
62AFB53EE6E2989B_D2CD4F94FBA649F4_6031_UN
| 28
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCCN4CCCC4
|
D7586646A401CC1C_E317D9F42F90FCD2_6031_UN
| 28
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC[N]4N=C(N)C=C4
|
F4312CC978D232B5_DFC48689F8CA8DE2_6031_UN
| 27
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC(=C(OCC)C(=C4)C)C
|
CD8BBE14CF3B4074_E27F63E5306D5586_6031_UN
| 31
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=NN=N[N]4C5=CC=CC=C5
|
A7468855AC56058A_17584FB509BB004B_6031_UN
| 31
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC(=C(N(C)C)C=C4)F
|
89329901C90C35D2_CD17226632AB8BF8_6031_UN
| 30
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCNCC(F)(F)F
|
71B0A52DDD9419F5_003070F5C961E1F7_6031_UN
| 28
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCOCC[N]4C=CC=N4
|
D17F94A784D8B445_37CC9264EDCCE6B9_6031_UN
| 29
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC=CC(=C4)CN
|
4ACA784C5E87641B_823CD3361C5D6349_6031_UN
| 28
|
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.