smiles
stringlengths 11
172
| product_name
stringlengths 41
41
| heavy_atoms
int64 8
77
|
|---|---|---|
CC(C)N1N=C(CCC1=O)C(=O)OCC2(CC2)C(F)F
|
6C78DF007FF2BB40_F3A29D0FAFC7E945_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCCN2CCCCCC2
|
C780E11B331CB220_6F9652165CB701E5_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C)(C)C(N)C2=CC=CC=C2
|
ED33C82AF5874101_D9F1FE29E5340030_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3=NC2=C(C=C(C=C2)Br)S3
|
FE66BC3C36423C85_6AD77A97897CBE9E_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC(C)C2=C[NH]C3=C2C=CC=C3
|
1D83E2CDC9668478_7F44B956EAADB983_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CN(CCO2)C3=NC=CC=N3
|
19CE2A760798C85D_6C8234A1AF068292_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCCOC2=CC(=CC(=C2)C)N
|
B9E3CB282BFBB0EA_53E79DD1B9C04915_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NSC(=C2)C
|
338F0169EF471386_111BE487366C0B31_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=CC(=C2)Br)C#N
|
3B4F8F87D777EBDE_3B5EF48E0BE49C91_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCCN(C)C2CC2
|
CAD4CD75CB8C699B_F7F3853E105DCC2A_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(CN)CC2=CC=NC=C2
|
5B81D533D276F57D_F318B3C8BD7FB68A_6031_DP
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCCNC2CSCCC2
|
DA64D1277E80FF43_C488109A146586E2_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=CC=C2)N3CCCC3=O
|
1A47879DA72AAA36_AAA80C8556BE9605_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C=C(C=C2)OC(F)(F)F)Cl
|
2B5D242CFF4E3066_09E0327DA13DA4C8_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C=C(C)C=C2C)F
|
242E11826DE95511_3453181E06E9061D_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C=CC=C2)N=[N]#N
|
3F3B7CA192BE66ED_3722B2ABDFA8FE00_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2CSC2
|
988B25D71C4D4DC8_BC1C31102C8E7E87_6031_UN
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCC[N]2N=C(C=C2N)C3=CN=CC=C3
|
685942184A99C3D7_962F0D689A474967_6031_UN
| 27 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NC(=CC(=N2)C)Cl
|
1C27213C430F84B6_983395850F4B2603_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC[S](C2=CC(=C(C=C2)N)C)(=O)=O
|
E49F8AD665DEB87E_187CD3CAB71BA083_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCCSCCS
|
9B29607BE73C5444_01D3E25A22D5F407_6031_UN
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C[NH]C(=N2)C
|
A9F116AFEEA78E2F_78E1BF5B7960B219_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C([N](C)N=C2)C(F)F
|
7FCD7735A9870FC3_732986044976AA59_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3=CC2=C(N=C(C)S2)C=C3
|
8B1CAB9ED5021E09_8E180962267C4B80_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(CN)CC(C2)C3=CC=CC=C3
|
610F02C5BF17D66F_4A95E2688C97A9D4_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NC=C(C=C2)C#C
|
7FF244945691C9FD_0F860BF56B707382_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC[N]3C=C(CC2NC(=O)NC2=O)N=N3
|
ACFE1806FB213BB3_79C56F9CFE77CCC7_6031_UN
| 28 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NC(=NO2)CC3=CC(=CC=C3)F
|
F8BDBC7EB3C863B9_884A01C2C85BF2A5_6031_UN
| 27 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(CC2=C(C=CC=C2)Br)C#N
|
C30BE0BBDA2B8102_FF3F5997471DCB00_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC=CC2=CC=C(CC)C=C2
|
894CB91D76A6FC8F_8C379E7779B2E859_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=C(C=C2)B(O)O
|
53DC50D09FFF4884_1E7C1DEE0FE6700E_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NC=C(C(C)(C)C)S2
|
A771DA2FCA1300EE_3129023FF9FF1BF3_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(N)C2CCCO2
|
C209BAC0C64F7C18_96147C951215ADFC_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(N=C(C=C2)Cl)Cl
|
9B30F1C162494C0A_F0BDE94DAD179F6C_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NC=N[N]2C(C)C
|
92E7E5375E70A2B9_DD698E54E142E051_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NC=N[N]2CCC
|
CB35CE193BC58AD0_45A6315071838711_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCCNCC2=CC=CC(=C2)C
|
59B765FDAD0E256A_393DBCDB35ABF24D_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CCN(C2)C(=O)OCC4C3=C(C=CC=C3)C5=C4C=CC=C5
|
28F37BC2D748E5D0_CC65599DE8DE1EC0_6031_UN
| 36 |
CC(C)N1N=C(CCC1=O)C(=O)OCC[N]2C=C(C(OC)=O)N=N2
|
443FA52FD6E97085_39962C6B948F8B0B_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCN(CC)CCN
|
66B38183B41DB51C_A59BFF5B90B54FD0_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(N=C(S2)Cl)Cl
|
76C0973537F6E4DB_66E1D01E2D27E7B7_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2CN(CCN)CC2
|
12FF92C396DD3187_E38B3DC4C77E4856_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC(CCCCCCCCC)C
|
79BB7824B18F8EA1_C0DF84AB1E88717E_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC[S](C2=CC(=C(N)C=C2)F)(=O)=O
|
1817F602D2240FA9_455679A855F01736_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2=CC(=CC(=C2)Cl)Cl
|
5E14C772AAB4900B_EA314010EE72D966_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(CC)CC
|
BBBE027FF4D73FB2_0991F03520FC6552_6031_UN
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCC[N]2N=C(C(CC)(C)C)C=C2N
|
54C980F5CBE55C09_A8E6E280398B07AF_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CN=C(C(C)(C)C)C=C2
|
EBEFC6DB9E82E172_D8CA28DF35BA5295_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(CN)C2CCOC2
|
04D09E45FA2D2940_3215DD5D60FC67EE_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC#CC(F)(F)F
|
7A1E70868746256D_2A296AC383F6748B_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2=C[N](N=C2)C3=CC=CC=C3
|
73D9656E1A00D89B_D6001D2C36E0AB40_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C(N)C2=CC=CC=C2)CC3=CC=CC=C3
|
24C69AC8B3B68740_D4AAFFA53285DF7A_6031_UN
| 30 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C[NH]C3=C2C(=CC=C3)F
|
AE46055E62F338AB_F0C82141350EBD49_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCCNCC2=C(N=CC=C2)Cl
|
2EF358A26BFEEC11_FA39C46260241978_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(N)C2=C(C=CC=C2Cl)Cl
|
7EED5108FA295BC2_1E476849BDD48E01_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC[S](=O)(=O)C2=CC3=C(C=C2)NC(=O)O3
|
10EB6201CD78C0CA_370E1D2A56197E9B_6031_UN
| 28 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(N)CC2=CC=C(C=C2)I
|
2334E5382745746F_E9E1A815A9C2CC69_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(CCC(C)(C)C)N
|
FCCE57A944D360C1_A47F86A99E135975_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCOCC2=CC=CC=C2
|
2F70A8A45E2270CD_8117E1767F3D61B0_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NC(=NS2)C
|
9BE879632AE33650_705C1038FFCDB803_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC(C)(F)F
|
B968ACBA525EB1EB_BAA32DCA6A537DEA_6031_UN
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(CCOC2)NCC3=CC=CC=C3
|
C28DB8A54023192D_A7F8F9134AFE1BC9_6031_UN
| 27 |
CC(C)N1N=C(CCC1=O)C(=O)OCCNC(C)C2=CC=C(Br)S2
|
0CD11A3B7F4FD879_F35A68615803A632_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(CCN(CC)CC)N
|
736515912CD4F6FD_60AF5E0CE54398CB_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(CN)CC2CCC2
|
239C3710BEEF607D_DC4077CB1D93ADBB_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(CCCCCCCCCC)CCC
|
A1F9041AA39D5317_C4EC13AB3346BFC3_6031_UN
| 28 |
CC(C)N1N=C(CCC1=O)C(=O)OCCNCC2=C[N](CC)N=C2
|
924768E228E5F8CC_D2FC456ED1585753_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCOCC(F)F
|
4A5A9C02E9989460_8DB05312E7844065_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(CN)CC2=C(C=NC=C2)Cl
|
5BE3BB29FC3374C5_5AD44B1992F57EDA_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCCN(C)CC2=C(C=CC(=C2)N)Cl
|
7E4C4C7E4937CACD_FF277D30DB7CFCB7_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(CCCCCCCCCCCC)C
|
8EB8CA6770A04481_AE77CB0AD0135B80_6031_UN
| 28 |
CC(C)N1N=C(CCC1=O)C(=O)OCCNCC2=CC=C(C)O2
|
4479AB826746D691_CDE877E9CC9F6245_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCCNC2CCOC2C
|
FDF2B2C2BAF026AC_5B9653480FC50521_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(N)C2=C(C=C(C=C2)Cl)C(F)(F)F
|
EE752CBFB4E697A7_397D606AAB596B9B_6031_UN
| 27 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(N)C2=C(C=C(C=C2)Br)C(F)(F)F
|
2A843326C36EC419_498FC83906A2C4F6_6031_UN
| 27 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C=CC(=C2)Cl)OCC3CC3
|
0A777B572C3253B1_4545F9B98E7D082B_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2CCCCCC2
|
084F991C96E5079E_AE6E70C042EDB953_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(CC(C)C)CN
|
124DDEB6B3F4D20E_4CED5505F35921FF_6031_DP
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3CC2(CC2)C3
|
FD58BA3AA6AA3C61_D06672E572AE6608_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=CC(=C2)NC(OC)=O
|
41FB80A5076C365B_FA5716968E326332_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(N)CCC2
|
62ED61E663164A90_F1073A3A9737B65C_6031_DP
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCC=CCN
|
EC3CBF01D5620C0F_CFB28AC9A741906C_6031_UN
| 18 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(N)C=C(C=C2)Br
|
030E825B00B37EF7_84EB5524AAB7D05D_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC3=C(C=C2)[NH]N=C3
|
F0B15A38E13E395F_D2AAC2B12756FD32_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(CC2=CC=N[N]2C)CN
|
8F8DA6BEA68C6343_419D461A1BBCDB5B_6031_DP
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCCNC2CC3CCC2C3
|
9D8857F25D323EDB_9D8A520270DC69EF_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C=C(C=C2)Cl)[N]3C=NC=N3
|
E006A81A3D909719_DEEEC61E61B242F7_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C(=CC=C2F)Br)F
|
3E8D9F5DB621F716_403F7C34497AF3DE_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C=C(C=C2)I)Cl
|
4161C78970475046_8D66D7BC0A5335C1_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C)[S](=O)(=O)C
|
7F26D3DCC7132B01_9E0D91BA667050B0_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CCN(C(OC)=O)CC2
|
EDB1CF07C1B3733E_3CD7184231F213D6_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=CC(=C2)SC
|
0C4C8F6E60348ED3_E480396E8905783A_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2=NC=CS2
|
745F327DBD8BDDB5_B589F20B5ED75F5F_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C2CC2)C3CC3
|
D6AE6D4A886FB6E0_F56B3FD429A182C2_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(CN)CC2=NC=CC=C2
|
C18B7C564E710C10_5E556ABE3BA8EDBC_6031_DP
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCCOCCOCC2CCCO2
|
DF274C608F32CDF7_F3CD6CA4455221A5_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NOC3=C2CCCC3
|
40616E008EB6F9DE_12C534DF183D6E40_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(CCOC)N
|
4094D09BCC83C8FB_4BE456B37A2CB472_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C)=CC2=C(C=CC=C2)C(F)(F)F
|
C74A27EA74037896_27BD8833160BEFA1_6031_UN
| 27 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC(N)CC2=CC=CC=C2
|
1B084BE10A44C57A_8082398E3BEEE639_6031_UN
| 24 |
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