smiles
stringlengths 11
172
| product_name
stringlengths 41
41
| heavy_atoms
int64 8
77
|
|---|---|---|
CC(C)N1N=C(CCC1=O)C(=O)OCCOCC2=CC=C(OC)C=C2
|
A5E0BE3F4D3A469D_C8970E7B6FF3F01B_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C=CC=N2)Br
|
5F87A2026C4E46B5_10DA72D74397CD55_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC(N)C2=CC(=C(C=C2)Cl)F
|
7BCC526A9138DD7F_A20BF279B0C0196F_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C)C(C)(C)C
|
C0E4189440FDD2E8_2B9405C2E3310126_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3=C2C=CC=CC2=CC=C3OC(F)F
|
07B609950E221AD2_847385E792802CAD_6031_UN
| 28 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3CN(C2CCCCC2)C(=O)C3
|
E1055905BA625091_303A934CC49D507A_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@@H]2CN2C(C3=CC=CC=C3)(C4=CC=CC=C4)C5=CC=CC=C5
|
332FE8021377F5D5_0F3F26BFCDEFB80B_6031_UN
| 36 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC(CCC)N
|
3BEA986B437D09EE_846B225C01F24BA1_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(C(O)=O)CCOCC2
|
4A4324DFC2F45804_5B1AA0B668349A5E_6031_DP
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2=CC(=CC(=C2)OC)Cl
|
2CCFC0A09CDB1665_63F3D26BF4EFC9F3_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC[N]2C=NC3=C(N)N=CN=C23
|
CCBD4034192FF53F_837CF4640A86F24D_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=CC=C2)C3=CN=CC=C3
|
5BD55E521AC81C77_27A0D20E37AB2458_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2[C](=[C]=[C](C)C)C2(C)C
|
C4CCB7A26F334514_D719B9A4CB6CC469_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3CCC2(CCOC2)O3
|
63F1D7DDD01EA9D4_4BC9D6E37816E9C9_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC#CC2=CC=CC(=C2)C(OC)=O
|
16B3AF7BDFB75397_121A28A010588995_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCCN2C=C(C(N)=NO)C(NC2=O)=O
|
1D3C781745AC0280_DFB9089B200C6858_6031_UN
| 27 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@]23CCC[C@H]2CNC3
|
640B3C7573CA0A68_BD36B9EF008EAFE0_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3CCC2(CCCCC2)O3
|
5704999276071491_5C8E21DDE6430454_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@@H](N)CC2=C[NH]C=N2
|
409DC1E23714BFBB_927B1B1E802A2890_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(CC=C)CCCC2
|
F3E6E3D74252A424_E5CC7F3DCB49919F_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCCOCCOCCC#N
|
8365B99EFD69D130_11266CBB77EAD799_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=N[N](C(=C2Br)C)C
|
DD07FC7C0586DD07_4DF28753F239453B_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3=C[N]2CCCCC2=N3
|
2D81B8C28969D54B_003A3CA561090FE0_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC(CCC)C
|
B863C0D2C91BD07C_14DB1FA485B953A9_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(CCN(C)C2=O)C
|
05E1B6CC9225464D_7AA3CD0798473F76_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC[N+](CC)(CC)CC
|
E46BB0A5E19AAC2E_6274A59ED0AE8A6B_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCCOC2=C(C=C(C=C2)Br)Cl
|
31A88D0BED8ADD61_66AD4CC30F75AEF9_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCC2CCCNC2
|
7D65D251A6195256_93E24047A2C0302F_6031_DP
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C)N=C(O2)C3=CC=CC=C3
|
FD8FAA751DF2284C_3B699665F8E0443B_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(COC)(C)N
|
F9E9827904CA6699_A6B3F967D0EA5385_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2=C(OCC)C=C(C=C2)Br
|
9E78409F611B6A94_7A131A0042CEEB8D_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCCNC2CCCNC2
|
4985A8CA2878D8F5_F74E964341C2AFC1_6031_DP
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCC2OCCO2
|
DB8DD16B45DB4F5C_79B12C27AC10960D_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCCSCC2CNC2
|
7A3857D3F81A3597_605BCFC8BE7F63E4_6031_DP
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3CC2(CCN2)C3
|
59FF943BB9D276E3_4BADFF1715CF9E18_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2OCCN(C(C)=O)C2
|
45A48D1EFE2190B6_34F47B328CCBEAD2_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2=CC=C(C)O2
|
66E6EEE2BAE44FE4_96467C4FCA8BC700_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=NO2)C(OCC)=O
|
1FB290664FDC16C9_DB04984D1BCC95D5_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(CCCC2)C(F)(F)F
|
67325E6BE6142DD3_B3E8EB4F4BF87EB7_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2N(C)CCNC2
|
82201CDB5D8D5F6A_CC469F5CBFD9491E_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CSC(=C2)C(F)(F)F
|
6F8A383757ED7DB7_F0EB4978AD9539BD_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C)(F)F
|
F1BDC1D74E1744D6_63E0477DE957B2C1_6031_UN
| 18 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CN(CCN(C)C2)C
|
3777D3070B7E148C_8D7943EE4811C0EA_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(N=C(OC(C)C(F)(F)F)C=C2)C
|
319E019525519D64_F6D91F7FDF734669_6031_UN
| 28 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CC(C2)C3CC3
|
F555C9144D04D54D_8DFE990FA8DA0BF5_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@H]2CC[C@@H](C)O2
|
4C9FA5EE43C3DAC9_A585334E5F23CD00_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC[S](OC)(=O)=O
|
59C812CD67B7A69D_14A29F8CC1881DB9_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C=C(C=N2)Br)F
|
BBA404310E0DC48B_EC1AB6614FC7FD98_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCCNC2CCNC2
|
CFDF66F7E38CEE7F_8F18E2D420C91054_6031_DP
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(N(CC(OC)C2)C)C
|
8C77C9EC854A6DCB_B4F871BA5E7DD17D_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3=C[N](CC2CCOC2)N=N3
|
901B53F36FAFE008_0942A56858A5F5E1_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=COC(=N2)C3CC3
|
86E4ABF6568906F8_0B31705E40B80498_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(N)N=CC=C2
|
A6F305B5799A4CA1_4061787E71BCD136_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2(N)CCCCC2
|
2B5240800B5B1139_4BE3E76E0DD7047A_6031_DP
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NN=C(N)C=C2
|
C09B0E1395568C89_2107E9E53E850016_6031_DP
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C)(N)C2=CC(=CC=C2)[N](=O)=O
|
779E22C4F17E949C_8C2A90142F314C65_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C=C(C(=C2)[N](=O)=O)F)F
|
F9E75306861992FA_778F6CAA7D0688E0_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@@H]2CCCO[C@H]2C3=CC(=C(C=C3)F)C(F)(F)F
|
6F755B4E8304FA38_ACE35BCD2526E296_6031_UN
| 31 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC(C)C(F)(F)F
|
E5AEF899186C0660_2BAEB3495780BDA3_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3=C[N](C2CCNC2)N=N3
|
8BCE62431FDE5FE3_C6F2A421E5B2BF7D_6031_DP
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(N)(C)CC2=CC=CC=C2
|
D4FCD168408AEAB2_D71C3BF3826BDD2D_6031_DP
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C(=C(C=C2)Br)F)F
|
AFD247077B3E3869_12467A37388070B7_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CC2(C)Br
|
F40A35496CACB2C4_A2CE8C78FD380092_6031_UN
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C=C(C(=C2)F)Br)F
|
0D0D623605F60460_52D192F04260432F_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2COC(=O)C2
|
670348CEE4F28F8D_91EBC2019E50C896_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2OCCC3=C2C=CC=C3
|
456F1AD6594778E4_67655C4768872B4F_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(CNCCC2)C3=CC=CC=C3
|
93595CCE57A35377_8ADCA0781D2BF6C5_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC23CCCC2OCC3
|
868D1C3DB6D0A8A0_CEFA782EBC046FFA_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(N=C(C)C=C2C)C
|
4C6D53962C6D94D0_860AEBE4D548D530_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC=CC2=CC(=C(C)C=C2C)C
|
C39E7AC10D13BAAE_5796D6575897ECE9_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(N)C2=CC(=CC=C2)C(F)(F)F
|
D20A4735DF5117D2_E7E7DB247A7A2325_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@@H]3CC2=C(C=CC=C2)O[C@H]3C(F)(F)F
|
31EAF37711AEE4D7_37E35240F901BFBF_6031_UN
| 28 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3(C)CNC2=C(C=CC=C2)O3
|
CE099095FE6DBCA5_79128558C0FF0F0E_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=NO2)C3CNC3
|
7D75007B136EAD45_D711AD8AA2E9B0B6_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@@H]2C[C@H](N)C2
|
A5E568CEF00C3541_FF623725A62CDA8B_6031_UN
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=C(C3=C2CNCC3)N
|
204CFFC8BD4A5564_A069144BBBAE6F2F_6031_DP
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3CC2(CC2)CO3
|
B14F833819ABA822_54D6C887851D0104_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(NCC2=CC=CC=C2)C3=CC=CC=C3
|
AA3B32B9F511C588_E915CBFF3CC7CBCC_6031_UN
| 29 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CSC(=N2)Br
|
95C990BF2F27C2C0_EDDF987FE7B48B87_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(NCC(OC)C2)C
|
846E04B9567BD8EC_2EFBA2BD93291D94_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(NCC(OC)C2)C
|
846E04B9567BD8EC_5CAF630E9A56240F_6031_DP
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=N[N](C(=C2)OC)C
|
03061A1290D6C49B_3A5ED8070CD4BFB0_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CSC(=C2C)C
|
1A8236156CFACA6F_7B84293B604EBC9D_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=C(C=C2)CC(F)(F)F
|
D1A0F1834B98F79C_38F6C8655E2869C9_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCCNC2CCNCC2
|
72DB669395461C8A_5FA93853CCF776D5_6031_DP
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C)C(=C)C
|
64B71AAD3C44F8CD_A5C0BADDAE83801D_6031_UN
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C)(N)CC2=C(C=CC=C2)F
|
AE82AB74F766FA92_C1246562DED6EC98_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(CC2=C(OC)C=CC=C2)(C)N
|
2C8C462C64D25234_CB20B97B85C5AE1B_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2CO2
|
462B679A45A2FFFD_058630F667D08308_6031_UN
| 18 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2=C(C=CS2)Br
|
34E996728C8B66CD_5EACDB37BBE067DF_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CC(N)C2
|
C57C694AF2500E68_C0834BA4A5A88488_6031_DP
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2OCC(C)(C)C2
|
21F14C5AFFD48FBD_90836D95BF9F1906_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2OCC(C)C2
|
750D9D689FD18BC9_170D7A6E96259C6A_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CC3(CO2)CCNCC3
|
D90962388A6DC031_8AE4D4730E9895C9_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3CC2(CCC2)CO3
|
70DB3F6E3D0C1BB3_D79B4788F949DC0B_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3CC2(CCCC2)CO3
|
F9D52BF47E6DE766_F5288BC1A2448203_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2=CN=C(N=C2)S
|
D56B0C3A883C2E0C_9E4565EB887C7965_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(CCNC2)C
|
6E4B53CA6A569F78_3EB8FB5051117A7B_6031_DP
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCCN2CCN(CC(OCC)OCC)CC2
|
E4DC08A908E45667_196D742560E652A2_6031_UN
| 29 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=N[N]2C(F)F
|
15BB55814A88C3C9_B78A281532D69CF7_6031_UN
| 22 |
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