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=C(C=CC=C4)[N]5C=NC=N5
3FA2FC869C5EE818_D9FC82C73EBEDB87_6031_UN
31
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4CNCCN(C)C4
E5099B1592FB1130_4F9DE4279512DB64_6031_UN
28
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4CCCC(F)(F)CO4
B0ECD50F3FC88B6A_544B31009E7A6513_6031_UN
29
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC5(C)CC4=C(C=CC=C4)C5
AC8D72B69C1A11B9_B320494472378E7A_6031_UN
30
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4NCC5(C4)CCC5
3685103B3AB466B4_DB76891B92759456_6031_UN
28
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC(N4CCOCC4)C(F)(F)F
0B6A19E8DE35C42D_EDCD19CD8DD5AF79_6031_UN
32
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCCCCOC(=O)C=C
1D5194122EEA2884_ABD0770AEB1D3A35_6031_UN
30
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4(CCC4)C5CCCO5
C2F49B284C2D241D_5AF995A2F34F696C_6031_UN
29
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CSC(=N4)C5=CC=NC=C5
EE944B3CD11F2F11_35E346ABC03362BB_6031_UN
31
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=NC5=C(S4)CC(C)CC5
F9CB1A543DFDBE69_98491B878DAD52D0_6031_UN
30
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@@H]5CN(CC4=CC=CC=C4)C[C@H]5F
D2CB1EDB1ECF96C7_29647C0F24140832_6031_UN
33
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC=CCCCCCC
F63D13AB106C324D_F876C5D4DF80C7A7_6031_UN
28
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC[S](CCC)(=O)=O
2681932A5FCB31E1_6E7D24FE6474B3F4_6031_UN
27
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC4CCCCN4
EE947806E81DEEA3_09FC96A7DB689106_6031_DP
27
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@H]4NC[C@H](C4)F
BF4B7F48AE1077BF_F1A2C7A89C72A7F5_6031_UN
26
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(C)(C)C(C)(F)F
50B1A8188708FED9_4FE9E006B692000B_6031_UN
27
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC=C[N]5N=CC=C45
464CFBBA88640E55_E7DF566FC6D31D0E_6031_UN
29
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCN(C(C)C)C
FD88DEA080EE4C50_CA46289D8603DB5C_6031_UN
26
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCSC4CCCCC4
C64500BF2A07F161_F4B1FBC0475557CE_6031_UN
28
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@H](C4=N[NH]C(=N4)C)N
C23E92867F27B490_B3DA15CFABD7C8A9_6031_UN
28
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4(CCCO4)C5=CC=CC=C5
3DAAC0525AEF4430_28965C3DBDE85A3D_6031_UN
31
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@]45C[C@H]4CCCN5CC6=CC=CC=C6
F0E80F4AF578311B_BCC43DF9730273E5_6031_UN
34
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=COC(=C4C(OC)=O)C
B108C47F9B54BBE9_A6FB1018AE9822DD_6031_UN
30
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4CC(C(OC)=O)(C4)N
45245BB13AB72C42_6F83372AAF94180E_6031_DP
29
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4CC(C(OC)=O)(C4)N
45245BB13AB72C42_C20433A3D8707D11_6031_UN
29
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4(CN)C5(C4)CCOCC5
5FFCB2FCEC647856_DA4658878BC01791_6031_UN
30
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CN=C5CCC[N]45
7BA6611B8A83E7CE_FD3C77BB21709567_6031_UN
28
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC=NC(=N4)N5CCN(C)CC5
EB3FC70E7193B578_919BE563E60206CD_6031_UN
33
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(F)(F)CC=C
DBABC43C29390755_4F43C434047D3422_6031_UN
26
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC45CC(CN4)CCC5
9BAA4C2E455E1CD8_A16297ABC19A154D_6031_UN
28
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC4(CN)CC4
3032B1C2CB4EC1C4_C9E2A2D7F0E7F7A0_6031_DP
26
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC4CC4(F)F
92E2161A958F0C9D_3BC9B7DCAB54D04D_6031_UN
26
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(C=C)N4CCCCC4
1211C423D70B42AB_C925B3930CA6F768_6031_UN
29
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC(CC)C
FE7E427268FAD661_2BFC15E04FB528DA_6031_UN
25
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC=C(C=C4)C(F)C(F)(F)F
9C2BE5655D9B5EB9_AD8928F67FAAEA71_6031_UN
32
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC4C5CCN(C4)CC5
AD5904B796DFE1D0_136236678CE03516_6031_UN
29
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4CCNC4(C)C
A8725D2E399553FA_E6FF0CE21D182CBD_6031_UN
27
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCC(=C)F
93D82C9E59018108_1B5061FC6280A5B1_6031_UN
25
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@H]4[C@@H](CNC4)F
2579BFC9C4832ACB_D2BB0A715276F253_6031_UN
26
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4(CCN)CC4
303AA0C0ABD422B2_22FC839B656A6828_6031_UN
26
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4CNC(=O)O4
CDD0A9A2B7B11A2F_4C806A13EBAB21D7_6031_UN
26
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC5C[C@H]4CC(OC)([C@H]4C5)OC
0F3239695EBB8C71_7DB4A5A2DE71F765_6031_UN
31
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC5=NC4=C(CCCC4)[NH]5
FEA13824B969A950_7B326342EB9FFC73_6031_UN
29
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@@H](C(C)C)N5CC4=C(C=CC=N4)C5=O
299542BAB9098F6A_1DC2C36107763944_6031_UN
34
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC4CCCC5CC45
E0F6C858BA4FE3F5_8BD4F28E162B1E90_6031_UN
28
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4(COCCN4CC5=CC=CC=C5)C#N
21FFA446FFA26C19_396BB973F1BEF54F_6031_UN
35
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC5=NN=C(C4CC4)[N]5C6=CC=CC=C6
3E61AB7C16A3D561_F238AC08DF2CD9AF_6031_UN
34
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC4CCNC5=C4C=CC=C5
3306B40E84FF9AD6_2BB2CF73F41243A1_6031_UN
31
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C[N](N=N4)C5CCOC5
8766FCEE2DAAED44_B5882FBA640FFDD8_6031_UN
30
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC5(C(N)C4=CC=CS4)CCC5
BD5406746ACFF10B_80AFA4F2F0E8CACA_6031_UN
31
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(C(C)C)ON
FA6040B0BF97FA1E_DA5687645EF4A9CA_6031_DP
26
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(CN)CC4=CC(=C(C=C4)F)Br
C5CA5288F38AEEF1_27F03478D0E1B1AC_6031_UN
32
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4(CC(C)(CC4)C)N
7D1BB7EC743B0526_B9EF031F583A94C4_6031_UN
28
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC5C4CC6CC(C4)CC5C6
6D57A7B9305CA090_600ECDE2B40DD3B7_6031_UN
31
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCNC4(C(OC)=O)CCC4
E1CF7C9EC0BE0B4B_EB871D0C23FB462C_6031_UN
30
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=NN=C(S)[N]4C5=CC=C(C=C5)F
B4AF908E88DE421F_3DE5ED180FEE43FE_6031_UN
33
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@@H]4CNC[C@H]4C5=CN=C[N]5C
EED82047C63B654B_2C541B27EAEDD40D_6031_UN
31
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4(CNC4)N
1CDCFE0F55E7EFC2_6B4F61146E5BA875_6031_DP
25
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4(N)CCSCC4
09933C8F29D01DA5_3C2D1192F8233A54_6031_UN
27
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(CC)(F)F
A09E34447101183A_8F8296C3EB46083A_6031_UN
25
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4(C(C)CNC4)C
612E5D89C1820931_C304D657D0FEEF31_6031_UN
27
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC5C4=C(C=CC=C4)C6=C5C=CC=C6
C16A64790F174000_46E702D6BD8BBD32_6031_UN
33
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC5=NC4=C(CCCC4)S5
11680E1A9A549872_017580AAAF165B48_6031_UN
29
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC(C)(C)C(F)(F)F
B6117A0FA5583B92_CC170DB6386DC083_6031_UN
28
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4CC(OC)CN4C5=NC=NC(=C5)F
1CF5EBE8E4FAD6CC_BD27E0895FE3C2BF_6031_UN
34
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC=NC(=N4)CCOC
30320526236A93A8_3C71E4272A6FF31B_6031_UN
30
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4CCSC4(C)C
B4F39530DBB2B595_551EA07AC15A2AA0_6031_UN
27
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC5=C(C=C4)C(=O)CCN5
CA2BF4643F3690D4_8754EB2C933FBFAF_6031_UN
31
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(N)CC4=CC(=CC=C4)F
3E8DE1035E071AEF_E417C73A3AD4C577_6031_UN
30
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4CCCN4C5=NN=C(C)C=C5
A1AA196CC61ED92A_9BC7B67C651B53A5_6031_UN
32
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC4=CC=NC=C4
27C2FC6B6E55F05A_788603ECC08FAB37_6031_UN
27
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCC4=C(C)N=CS4
EAE763CCE5437C70_702D5BBB44727C97_6031_UN
28
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(C)(C)C(F)(F)F
F31AF0B27242D56F_212F81B0740A67D7_6031_UN
27
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC[N]4C=CN=C4
196C6EC732CF1FD7_3620798CE2DEA8A7_6031_UN
27
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4(OC)CC4
364A83FFC51D4BB3_9E47B16094FD534F_6031_UN
25
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCN(CC)CC
D8164E749E008F4D_A75FDE713EEC99F8_6031_UN
26
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4(OC)CNCC4
529515799A05168B_22AFA41C4464F1E4_6031_UN
27
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4(CN)C5(C4)CCC5
ABF6F36AD64280D1_ECB4602491114D32_6031_UN
28
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCNCC(C)C
8468943B09E7E223_365E307DB793341E_6031_UN
26
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4CCN(C(OC)=O)C4
7CA7AB38B479E51D_C56FA479B59023D0_6031_UN
29
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC4=NN=C5CCCC[N]45
1521C594788EBB3D_774B625435EB392E_6031_UN
30
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC=NC(=N4)N
C3BAC1D8D4F0A2C2_13806FEAE4DCF6EE_6031_UN
27
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC4=CN=C(C=C4)Cl
164E996A08C5E78A_E8EDAF1D052B56A2_6031_UN
28
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4(CNCC4)C5CCOCC5
9CBB73B7FB6BB75F_EDE4DACBB739FDDB_6031_UN
31
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC5=C[N](CC4OCCNC4)N=N5
2C843D1412E69659_F10E4AF4FDF035DB_6031_UN
32
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(CN)C4=CC(=CC=C4)F
B96E6BF4420D73FB_3C580CAE33D5DBBD_6031_UN
30
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4CCCC=C4
8436C627F4C7F115_7CD36EB7A32B3F21_6031_UN
26
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@@H]4C[C@H]4CCC
7F3331634AF00972_093F77D7347D203F_6031_UN
26
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C(C)N=C(C=C4)Cl
51DE917E8A726A32_45AE2C8C8F37D7AB_6031_UN
28
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=N[NH]C5=C4C=CC=C5
B8E719D5F48574F5_26E41A0178A03E9C_6031_UN
29
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(NC)(C4=CC=CC=C4)C(F)(F)F
1306558BD1B50A3D_9A32860E71391EA4_6031_UN
33
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(N)CC4CCOC4
8D6F35F04466A462_57A4C27293019A56_6031_UN
28
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(C)(C)C4=CN=C(C=C4)Cl
51CA0FB981171648_14EE07C68F349BDC_6031_UN
30
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@H](N)C(=O)OCC4=CC=CC=C4
EB261D5C7D43B3C7_01029F43E35104EC_6031_UN
32
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC[N]4N=C(C)C(=C4N)Br
5B132A5195BCA453_67A2060FFA064C10_6031_UN
29
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4(F)CNCC45COC5
3145FDD454508A12_2145CF1BB5CE9F0E_6031_UN
29
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@H]4CCCC[C@H]4N(C)C
BC4E14EDAA1060A5_80BB27B760F9143A_6031_UN
29
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@H]5N[C@H]4CCC[C@H]4C5
4F3488452ADFEC44_40F95477D8F2D92B_6031_UN
28
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC=C(CC)S4
D7BD05D21A81F3CF_E5D099F4E8AF923A_6031_UN
27
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCC(CC)CC
32AAA33EE1865396_EC0DD5CA34AEA66C_6031_UN
27