smiles
stringlengths 11
172
| product_name
stringlengths 41
41
| heavy_atoms
int64 8
77
|
|---|---|---|
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NC(=CS2)CC(OC)=O
|
001744D8E6B3CFE0_A446CDADBBC08BA0_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(CC2=C(C)C=CC=C2)CN
|
A25352A812D5E8D0_2B47DBDA2F3F1AA3_6031_DP
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CN=C[N]2CC(F)(F)F
|
29EC0B8DD1C49BD9_CD52A95184983A0C_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC#CC(C)(C)C
|
A1715B2DD06BF2F2_89E58A33834098B6_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3(CC2=CC=C(C=C2)F)CCNC3
|
E6332C7832BADB47_2EB01A2C1BF31825_6031_UN
| 27 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2COCCNC2
|
64070DEC82CF4717_3C1F6F4877094502_6031_DP
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C)(C)CCOCC2=CC=CC=C2
|
2682F7E7A5FFD546_86F6ACBB70199C26_6031_UN
| 27 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NN=C(N)O2
|
425C0BF982A766AD_07E899984AB6C451_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(CN)CC2=CC=NC=C2
|
5B81D533D276F57D_986660B2065EDC89_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=CC=C2)NC4CC3=C(C=CC=C3)C4
|
6DFD6B6DA9E92405_0D398B0AA114CC6A_6031_UN
| 30 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=C(C=C2)F
|
B338239FAC3758AF_3314754725B9B724_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCC2=CN=CC(=C2)C
|
302490BB8C7F2D4E_54AAB51F246EAD2E_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(N)CN2CCOCC2
|
DCA042BB34CD9BC1_E92DC02676B4D497_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@@H](COC)N
|
4145F5EBE6DD5DEF_900598F9E103EA8F_6031_UN
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C)CC(CC2)(C)C
|
D46FD1A1541DA910_9ED52D23D48DC379_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2ON=C(C(OCC)=O)C2
|
599B114208E35DCA_B495A7F569659102_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCC(C)(F)F
|
7D3051FCDBBBB395_4F68694FD022A455_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@@]2(CCC[C@@H](N(C)C)C2)N
|
02064480BD45C417_BB1D9B1658157329_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=C(SC)C=C2)Cl
|
ABBC8409029E59FB_C2CA2E9001CD0389_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCCN(CC)CCN
|
0336DA73DD3E0342_B17118BD2E4AD8BD_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCC(N)=N
|
324953EBB4D2DC16_CFE5D5CF40AC123E_6031_UN
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(NC)CCOCC2
|
0A088384BDC15D3A_3D49C1C435CEDF30_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCCN(C)CCC2CCCCN2
|
F1D27E8D5B0FA245_200E88A10931E390_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3=C2NCCC2=CC=C3
|
3547E52579F0C148_25BF6FB4AC9671A6_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CCN(CC2)C3CNCCC3
|
EC91DEF29D769A94_8F382F62FB639432_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=COC(=N2)N
|
7108ABF871EBCDAB_21FD67E9B5086DA8_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C=CC=C2F)Cl
|
674074B5365DCF5A_57647E5EDEFE9921_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C)(C)NC2CC2
|
E48A06AB39B7C37C_425E299FB0DFD9E1_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(N)CC2=CC=NC=C2
|
FD476AF97A13DC46_AD2E844C8174A557_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(N)C=C(C(=C2)Cl)Cl
|
A7F7BAAD2D12A57E_AA91793C3A595C30_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2C(CCNC2)(F)F
|
41C95F64F80B0368_5DF105A57D9B469F_6031_DP
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CSC(=N2)F
|
12D350F3A09431CE_0D8F5B473462C017_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(N)N=CC(=C2)Br
|
79FE1B3BC3B57A0C_0A8C6F463E5E7632_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCCNC2CCCC2C
|
AE2DC1D85BD7AF61_A829B332ECFDC772_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CN=C(S2)C(F)(F)F
|
F18716F887CC4D75_BD5162EC4820FBD3_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C(C)C)NC(C)C2=C(C=CC=C2)F
|
35C3C36645D078D5_A2BB0161CCDA9595_6031_UN
| 28 |
CC(C)N1N=C(CCC1=O)C(=O)OCC23CCC(CC2)C3
|
F65743E1C4AE6A32_796263E1431BBBE0_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=CC=C2)C3=NC=CC=C3
|
F1D575BD7CABF373_0C4ECE30C723D8B3_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=COC(=N2)OCC
|
DDF2D921F80CD85E_FAC473AF8802FA26_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CCC(O2)C3=CC=CC=C3
|
DC0944D3B47D2EA9_D1ABBFC090AD6927_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCNC
|
C60F92CB213C9FF4_E63B0796EB801FAC_6031_UN
| 18 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(=CC2=C(COC)C=CC=C2)C
|
ED56AA48EDCB03CB_E110986F5A9DE0AA_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C)N=NS2
|
1C05E1FB5E68E9AD_38073DB4075C9458_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCCNCC2=CC(=CS2)Br
|
A90E58C7E2A2DC06_4B21721AFA2D943A_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NC=C(C=C2)C(F)(F)F
|
444495E0D8E973C3_58BE384F305C8666_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC3=C[N]2CCCCC2=N3
|
12E1691F750BDD21_7222434318C50F7B_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(F)C(F)(F)F
|
64C34BB002F64961_1C6623A2741FD568_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=CN=C2)F
|
1BC518FBD8E9105A_CE4793F08CED8844_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CCCN2C3=NC=CC(=C3)C#N
|
8A7B429A560F127E_41938D4545898619_6031_UN
| 27 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(CC2=CC=CC(=C2)C)N
|
45FFFCB6778BAC48_4C591EA510B1B48B_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC(NC)C
|
3D3E74EA8439D556_D0527240A3352A09_6031_UN
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCC2=C(N(C)C)C=CC=C2
|
3BA6B3DD2946991C_4680DA6D8D1EDAAF_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCCOC(C)C
|
3A77EE68FBD08876_6027286EA63841D1_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(CC2)C3CCCCO3
|
DE00ED0B03D8F2B2_8888E483B288852E_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(OC)C=CC=C2F
|
8877881DFB224718_301E18174ED202C6_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC=CCC(C)C
|
1B8198ABD2A89BE7_A940FE7030C673F5_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=CC(=C2)C(C)(C)C
|
BA9FA273C145CD6F_F739C6063D700B7F_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(N)CC2=COC=C2
|
91EE3B848D51C962_D65AE9B0AAE23274_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2=C(N=CC=C2)F
|
DB0F1E88509BAFA8_4B0833CB4ACDA932_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(OC)C=C(C=C2OC)C
|
682B522466092622_BCCE8FB6F54C91F7_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C)(C)C2CCCN2
|
A0E67E24F3FD2DCC_7EE81F242FD66E91_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CCC(C(C)C)CC2
|
294D719389B1B293_7B2F57B9B30E653A_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C)N=C(S2)N3CCCCC3
|
C0B831C9C1FCDFB3_208BF4D618B08D30_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C)(C)C2=C(C=C(C=C2)F)F
|
2035F7CFC6CED297_1EB087703711B757_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3(CC2=CC(=CC=C2)Br)CC3
|
19DE374C5113A76D_8765F7E17CE6CD8B_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=N[N]2C)Br
|
725E0684C16F0F97_BEF3FC818B371CDE_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(N)C2=CC(=CC=C2)[N](=O)=O
|
2982B09F9A6BE0E2_5D97D3413926B1D1_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C(=CC=C2)Br)F
|
F4746625C007BC79_2A34A62D2DF0A2CF_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(CC2)C3=C(C=CC=C3)Br
|
E19E7B64A3A388CF_915A38E47B9B1FFD_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2=C[NH]C3=C2C=CC=N3
|
575B074E248FE3AD_4132B39CD6F2E1D9_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=C(C=C2)[N](=O)=O)F
|
B89C553113E7C2DF_F684CF66C05FBC1E_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCCCC2=CC(=CC=C2)Br
|
09237383C5332110_C4D0D9E37390E555_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC(F)F
|
7A26BB76429F0CF2_2CD0814171CCCE77_6031_UN
| 18 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC(N)C2CC(F)(F)C2
|
C72BC0FFB52476C1_46E04E21DC62C8ED_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC(F)(F)C(F)(F)C(F)F
|
5EBAB0BF0B940512_F6315DCF552A4446_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCC2=CC3=C(C=C2)OCO3
|
49085996651F67FF_AC3BFB00B1EDA3FE_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3(C)CNC2=C(C=CC=C2)C3
|
38BC0EB6FED98AA0_1BEA05F6AD8B993F_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(CC=CCO2)C(F)(F)F
|
6D623A611D56BCD8_1B538B4E610A5AE0_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@]23CC[C@H]2CCN3CC4=CC=CC=C4
|
BDA4912E43CC9458_436DFF472A4FCCA4_6031_UN
| 28 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@H]2C[C@@]2(C(OC)=O)Cl
|
17E8C2E57D1BD56B_9F4AECBFB5327658_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC23OC(C)(C)C(C2)C3
|
C7F0E689EBCDF422_9897F113D6717C22_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@H]2NCC[C@@H](CC)C2
|
7FC7F49991A664DD_0ECBB9544D508FB4_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C2=CC=C(C(C)(C)C)C=C2)N
|
CCEB8D263EE6D6A0_61D9607A63F2D1DB_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(CCC2)C3=N[NH]C=C3
|
E58BB5AA0E317087_D5D5FAA2CF338EF4_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=N[NH]C3=C2C=C(C=C3)Cl
|
73328EE20DC981A8_73DC78888F06236B_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3CC2(CCCC2)CN3
|
D8CD4E9072679561_12EB27B6B9096E60_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2=CN=C(C=C2)F
|
80DEE9E14975E368_F43DDE80E028F423_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(N)C2=CC=C(C=C2)OC(F)(F)F
|
CA3143ED75E42CAC_AF457E782F65F5CF_6031_UN
| 27 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(N=CN=C2Cl)Cl
|
9B7AF44E5573700A_ACADF53C1E5833A0_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(N)C2=CC=C(C=C2)C3=CC=CC=C3
|
1FFA9936D1D1F99E_C8634C74F5B0A4F9_6031_UN
| 28 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCNC2COC2
|
15CFE443F9B68C7F_6C8906C7DE300B1E_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@@H](C)C2=CC3=C(C=C2)OCO3
|
55D62149756C2060_E29687B8447506EE_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2C3(CNC2)CCC3
|
56EBBD9DE1F3AF2C_B378C52255027B56_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCC3=C2C=CC=CC2=NC=C3
|
B7155A142C70B924_3D50165EC356C522_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCC(CC)N
|
8A18426733FEBC51_98E0B77D7116D451_6031_DP
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@]2(C)COC[C@@H]3CCCN23
|
05CDB344DFDB7DB1_E929D10C6B2F1200_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(CN)(F)C2=CC=CC=C2
|
721CE85DCDF5F142_304CBB3BF9923869_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(N=CC(=C2)Br)F
|
49B5246B977B1636_D65D8B4D43774A1D_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(N(CC(C(OC)=O)OC2)CC3=CC=CC=C3)C#N
|
71DDFA6DF07871CE_AEC9BCE7DFB5FCD2_6031_UN
| 33 |
CC(C)N1N=C(CCC1=O)C(=O)OCC[N]2N=CC3=C(N)N=CN=C23
|
1AB7A3362CE531D3_9581012BD17A9C4D_6031_UN
| 25 |
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