smiles
stringlengths 11
172
| product_name
stringlengths 41
41
| heavy_atoms
int64 8
77
|
|---|---|---|
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CN=C(C=C2)[N]3C=CN=C3
|
82F540703CBF64B8_2045B825A0376ADF_6031_UN
| 25
|
CC(C)N1N=C(CCC1=O)C(=O)OCC(CC)NC2=NC=NC(=C2)Cl
|
A7FB9CE1E7EBF1F3_06B79F82D3F4FCC8_6031_UN
| 25
|
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(OCCOC)C=CC=C2
|
E7886A77670FAE60_200D60F2116F5A70_6031_UN
| 25
|
CC(C)N1N=C(CCC1=O)C(=O)OCCC(CC)(CC)CN
|
2DDB03D1DEE917BA_63D7BF324B8926E5_6031_UN
| 22
|
CC(C)N1N=C(CCC1=O)C(=O)OCC2(CC)COC2
|
C890A11B21C92CCF_7EC005F75E452630_6031_UN
| 20
|
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NC3=C([N]2C)C=CC(=C3)Cl
|
A76F0F431254BC2D_B817B8C6AD25F27F_6031_UN
| 25
|
CC(C)N1N=C(CCC1=O)C(=O)OCCSC3=C2C=CC(=CC2=NC=C3)Cl
|
A02F7FC1A63B2805_E006569F5EE31DF6_6031_UN
| 27
|
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NN=C([N]2C)S
|
C96415E0AB462183_DF1BA2DF1733D41B_6031_UN
| 21
|
CC(C)N1N=C(CCC1=O)C(=O)OCC(CN)C2=CC=CC=C2
|
DE14DA8624C5A932_E887A1B900E5A3FA_6031_UN
| 23
|
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(C(=CN2C)OCC3=CC=CC=C3)=O
|
689F365BD6BB9335_30FD67CC2AD05919_6031_UN
| 30
|
CC(C)N1N=C(CCC1=O)C(=O)OCC(CC2=CC=CC=C2)C#N
|
DFCC49FB4B6B83BD_32D481DDFB7821F6_6031_UN
| 24
|
CC(C)N1N=C(CCC1=O)C(=O)OCC2CNCCO2
|
A52311CC882D1425_3FEE9752F40DB0F4_6031_UN
| 20
|
CC(C)N1N=C(CCC1=O)C(=O)OCCC2=C[NH]N=C2
|
67608AE7ACE203F8_31E4526B02DA9879_6031_UN
| 20
|
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=CC(=C2)OCCOC
|
37B1DC721FCE6682_7A2A1D834FF74C46_6031_UN
| 25
|
CC(C)N1N=C(CCC1=O)C(=O)OCC3(C)CCN(CC2=CC=CC=C2)CC3
|
D0C8BEE7C75224C6_4A6BF416B57FC1EE_6031_UN
| 28
|
CC(C)N1N=C(CCC1=O)C(=O)OCC2NCCNC2
|
4DB56C23E6B114DD_C45DA1D650BF379A_6031_DP
| 20
|
CC(C)N1N=C(CCC1=O)C(=O)OCC2C(C)(C)C2(C)C
|
F406383C3A4533AE_7F0E4A7DCE562722_6031_UN
| 21
|
CC(C)N1N=C(CCC1=O)C(=O)OCC#CC2=CC=C(C=C2)Cl
|
388ECB3BAB156FA8_A873141F72039D00_6031_UN
| 23
|
CC(C)N1N=C(CCC1=O)C(=O)OCCCNC2=CC=CC=C2
|
70D6FCBC64626FA9_78A12F1967AC2694_6031_UN
| 23
|
CC(C)N1N=C(CCC1=O)C(=O)OCCCNCC2=CC=NC=C2
|
C6DB1F4B1D69B45B_35EECE92E3DADF1D_6031_UN
| 24
|
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C=C(C=C2)Cl)Cl
|
07744BDB24D31CA9_4BF5B8C533A18727_6031_UN
| 22
|
CC(C)N1N=C(CCC1=O)C(=O)OCCCCCCCl
|
559829ADCC6A8B5A_646EE0E096AF7DD5_6031_UN
| 20
|
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(N=CC=C2)[N]3C=CC=N3
|
972F8BF3446A010B_A495C53E337B49BD_6031_UN
| 25
|
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=CC=C2)OC(F)(F)F
|
806DE6CA9532C362_F20E6D003EB6F279_6031_UN
| 25
|
CC(C)N1N=C(CCC1=O)C(=O)OCC2CCCN(C2)C(=O)C3=CC=CC=C3
|
073F60E6B62F85AD_453C757EDAFAFD94_6031_UN
| 28
|
CC(C)N1N=C(CCC1=O)C(=O)OCC2(CCNC2)C(F)(F)F
|
285186AEAB92FC89_3654AFE88D05F579_6031_DP
| 23
|
CC(C)N1N=C(CCC1=O)C(=O)OCCNC2=NN=CC=C2
|
6B8FC74F449E4BA5_D38B0EE9899F09A8_6031_UN
| 22
|
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NC(=C(O2)C)C
|
0C2AEDBE29734BA1_5D6A28E074D98BB5_6031_UN
| 21
|
CC(C)N1N=C(CCC1=O)C(=O)OCCCC(C)N
|
EA2271FF6357E2CB_666A68B052264452_6031_UN
| 19
|
CC(C)N1N=C(CCC1=O)C(=O)OCC(C)(N)C2CC2
|
9FCFDDE11F6D15DE_386D9981A1485354_6031_UN
| 20
|
CC(C)N1N=C(CCC1=O)C(=O)OCCOC2=CC=C(C=C2)Br
|
1581269AE88E004D_65455D4A552F872D_6031_UN
| 23
|
CC(C)N1N=C(CCC1=O)C(=O)OCCC2CSCCN2
|
D75C0D69FAF25328_34F8C062A6257A08_6031_UN
| 21
|
CC(C)N1N=C(CCC1=O)C(=O)OCCOC2CCNCC2
|
5A93C9B172891B2C_E08013AE6AD5867A_6031_UN
| 22
|
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NC(=NC=C2)C3=CC=CC=C3
|
740971029D1029D6_D105B4B02B5ACD2A_6031_UN
| 26
|
CC(C)N1N=C(CCC1=O)C(=O)OCC(N)C2COCC2
|
DA010BA5CD28D87D_E9F90AFC84B2A6C4_6031_UN
| 21
|
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(OC)C=CC=C2OC
|
62B1A1D5C826AE88_DE7782EA9D983565_6031_UN
| 24
|
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=CC(=C2)CN(C)C
|
7E9963E246D79349_D8B3632B1B285244_6031_UN
| 24
|
CC(C)N1N=C(CCC1=O)C(=O)OCCC2CCCC(C)C2
|
4E36FF7B9BCE839D_07A875C687A24809_6031_UN
| 22
|
CC(C)N1N=C(CCC1=O)C(=O)OCC3=C[N]2C=CN=C2C(=C3)Cl
|
29F2E052CD832276_8EAFE1D6CBBB8AC6_6031_UN
| 24
|
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(OCCCC)C=CC=C2
|
A091D02CB6A84D72_43EF8B6F89AC9530_6031_UN
| 25
|
CC(C)N1N=C(CCC1=O)C(=O)OCC[S](=O)(=O)C2=CC=C(C=C2)Cl
|
CFB07EBB785E292A_1A1830D9A62A0FD4_6031_UN
| 25
|
CC(C)N1N=C(CCC1=O)C(=O)OCC(NCC2=CC=CC=C2)C(F)(F)F
|
41142F0EC9589752_A2C2A418F0F90E4C_6031_UN
| 27
|
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CSC(=N2)C(OCC)=O
|
3CEACA5D2DFDDF4D_518232CFFC48B38E_6031_UN
| 24
|
CC(C)N1N=C(CCC1=O)C(=O)OCCCNC2=NC3=C([N]2CC)C=CC=C3
|
9C98F001E4F931B7_9D1007457BF68BAA_6031_UN
| 28
|
CC(C)N1N=C(CCC1=O)C(=O)OCCC[N]2C3=C(N=C2C)C=CC=C3
|
0A985CA482EF03F6_8375C511BE2E13B7_6031_UN
| 26
|
CC(C)N1N=C(CCC1=O)C(=O)OCC2CNC(=NO2)C3=NC=CC=N3
|
1F2891090B6D6C42_31B52F078F2588C0_6031_UN
| 26
|
CC(C)N1N=C(CCC1=O)C(=O)OCCCN3C(=O)NC2(CCCCC2)C3=O
|
541167AACF710C76_31E4C89FBC2465B2_6031_UN
| 28
|
CC(C)N1N=C(CCC1=O)C(=O)OCC2C(N(C)C(C2)=O)C3=CC=CS3
|
7BEF64A616BA053D_D1CFF783CBB7D0CF_6031_UN
| 26
|
CC(C)N1N=C(CCC1=O)C(=O)OCC3=C(C=C2OCOC2=C3)Br
|
14CD3F07D457A0DF_BC84C8DF59BF4549_6031_UN
| 24
|
CC(C)N1N=C(CCC1=O)C(=O)OCCNCC2CC2
|
7EBD33B7E15DCE2F_4404248E6A2C5459_6031_UN
| 20
|
CC(C)N1N=C(CCC1=O)C(=O)OCCNC(OC)=O
|
2F632050DE26C1BA_2D2B4F84835E536D_6031_UN
| 20
|
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C)C=C(C=C2)Br
|
44A592A6BDD1160E_B2F9414128CF6487_6031_UN
| 22
|
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NC(=NO2)C3=CC=CC=C3
|
C7FF9B59F1A220C9_9E046B84675F448E_6031_UN
| 25
|
CC(C)N1N=C(CCC1=O)C(=O)OCC3CCCN(C(C2=CC=C(C)O2)=O)C3
|
79FC0BF9DFEEF497_D582CF8EC0916287_6031_UN
| 28
|
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=C(C=C2)OC3=CN=CC=C3
|
416F43F7A5FEB181_C2FC720448E8E741_6031_UN
| 27
|
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NC=C(O2)C3=CC=C(C=C3)F
|
95F42623C1015ED8_88678D6190B59AA7_6031_UN
| 26
|
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NC=C(O2)C3=CC(=CC=C3)Cl
|
E2D31D994D209443_C8A04596ED7CDD42_6031_UN
| 26
|
CC(C)N1N=C(CCC1=O)C(=O)OCC3CSC2=C(C=CC=C2)O3
|
2BBB178148A15E8E_603B94ADFE303548_6031_UN
| 24
|
CC(C)N1N=C(CCC1=O)C(=O)OCCC(C(C)C)N
|
FB3BFA6E9C30FDA8_FA53FBD51138F418_6031_UN
| 20
|
CC(C)N1N=C(CCC1=O)C(=O)OCCN[S](=O)(=O)N2CCNCC2
|
B6D59EC1CE22A460_A73040EE0CA53CC9_6031_UN
| 25
|
CC(C)N1N=C(CCC1=O)C(=O)OCCCCNC2CC2
|
AD2C91036497581C_C00EFAA392F0C682_6031_UN
| 21
|
CC(C)N1N=C(CCC1=O)C(=O)OCCNCC2=C(C=C(OC)C=C2)OC
|
5EBD173FCB93BDC4_CB731D29258138B5_6031_UN
| 27
|
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=O)OC3=C2C=CC(=C3)OC
|
635390C70185A035_6CA0F44FA266AB71_6031_UN
| 27
|
CC(C)N1N=C(CCC1=O)C(=O)OCC3CCCN(C(C2=CC=CC(=C2)N)=O)C3
|
831F60F3C731693E_D6B3A08C087DF568_6031_UN
| 29
|
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CN=C(S2)C3=CC=CC=C3
|
913E46654A5D6ACE_65B2B4C843A2B01B_6031_UN
| 25
|
CC(C)N1N=C(CCC1=O)C(=O)OCCCN3N=C2C=CC=CN2C3=O
|
6A02B764696791F2_DAEAF6C508FBB1A9_6031_UN
| 26
|
CC(C)N1N=C(CCC1=O)C(=O)OCCC2=C(C(OC)=O)NN(C2=O)C3=CC=C(C=C3)C#N
|
87BA03E13D7870E8_EF2480AD041CA571_6031_UN
| 33
|
CC(C)N1N=C(CCC1=O)C(=O)OCC2CCSC2
|
BE87998C5F9D9D26_3882869EC8940486_6031_UN
| 19
|
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CN=C(C=C2)N3CCOCC3
|
747A7F22CB868BB1_36E10860C52F84FB_6031_UN
| 26
|
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C)OC(=C2)C
|
BA3B45AFC90C978A_3B182A026A56A056_6031_UN
| 21
|
CC(C)N1N=C(CCC1=O)C(=O)OCCC2CCCN(C)C2
|
1679B92D70DF1BF3_1540155F4403B376_6031_UN
| 22
|
CC(C)N1N=C(CCC1=O)C(=O)OCC2(C)CCCCC2
|
B7B1326FF62E9E23_4DAB9F6805BAF76B_6031_UN
| 21
|
CC(C)N1N=C(CCC1=O)C(=O)OCC2CCNC2
|
9D1EF758209B8B83_863F711420BBDA63_6031_UN
| 19
|
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=CC(=N2)OCC
|
6B07B1330C0855D4_8201FCCE85C3F177_6031_UN
| 23
|
CC(C)N1N=C(CCC1=O)C(=O)OCC3=NC2=C(C=C(C=C2)F)O3
|
F83C8F69E5426743_FA062CC2A272E1C9_6031_UN
| 24
|
CC(C)N1N=C(CCC1=O)C(=O)OCCC(C(C)C)=O
|
A1AF41D4F63CC75B_83EE91F0E4F4454D_6031_UN
| 20
|
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C=C(C=C2)B(O)O)Cl
|
16F13A4132D9B078_4E9F483234AA013E_6031_UN
| 24
|
CC(C)N1N=C(CCC1=O)C(=O)OCCOCC#C
|
D73E6FF2B3F0A857_FE7B312745CC5979_6031_UN
| 19
|
CC(C)N1N=C(CCC1=O)C(=O)OC2=C(C)OC=CC2=O
|
4EE49E121D37B719_6895BA691380773C_6031_UN
| 21
|
CC(C)N1N=C(CCC1=O)C(=O)OCCOC2=CC(=CN=C2)Br
|
673054A2C6AB2490_DE42B1AB4D4A58F9_6031_UN
| 23
|
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C)C=CN=C2
|
C3FE49DB352910F3_D801F7A5C1C511D6_6031_UN
| 21
|
CC(C)N1N=C(CCC1=O)C(=O)OCCOCCOCCOC
|
BAC1AB8AE3C1AE37_E5DF4B3B4ABDD9DB_6031_UN
| 23
|
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C[N](N=C2C3=CC=C(OCC(C)C)C=C3)C4=CC=CC=C4
|
D451B74C5D60BF02_DE1C92DD946E63C7_6031_UN
| 36
|
CC(C)N1N=C(CCC1=O)C(=O)OCC3CCN(C2=C(N)C=CC=C2)CC3
|
A7986824B0FA083C_8DBF089118824CA8_6031_UN
| 27
|
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=CC(=N2)C(C)C
|
C5526E1E88E91D15_5A691A061FDADF90_6031_UN
| 23
|
CC(C)N1N=C(CCC1=O)C(=O)OCCCOC2CCNCC2
|
15B83DF7627E1450_BE1626A6D5101CEE_6031_UN
| 23
|
CC(C)N1N=C(CCC1=O)C(=O)OCCC(OC)C
|
D1211D18B54DD850_0C3805CC0A3C4A0D_6031_UN
| 19
|
CC(C)N1N=C(CCC1=O)C(=O)OCC3=NC2=C(C=CC(=C2)N)O3
|
AB83DD9676013774_9E7E63A299850042_6031_UN
| 24
|
CC(C)N1N=C(CCC1=O)C(=O)OCC2C(N)CCCCC2
|
8926B68F9D314657_FDFB9D6B37817171_6031_UN
| 22
|
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NOC(=N2)C3=CC=C(C=C3)Cl
|
5E687C21F131DE74_BABFDCBA1276B94C_6031_UN
| 26
|
CC(C)N1N=C(CCC1=O)C(=O)OCCC2CC(CC(C)C2)C
|
42B808C3F18E80B3_DFB106882C256E5D_6031_UN
| 23
|
CC(C)N1N=C(CCC1=O)C(=O)OCCCN(C)CC2=CC=CC=C2
|
C6EB31221060703D_5592FAD339FD6398_6031_UN
| 25
|
CC(C)N1N=C(CCC1=O)C(=O)OCCNC2=CC=C(C=C2)Br
|
6BC1D87E317AB010_D6ACAD308F7BA791_6031_UN
| 23
|
CC(C)N1N=C(CCC1=O)C(=O)OCC2(CN)COC2
|
FDC03231E3AF759E_721E230A459FBBD5_6031_UN
| 20
|
CC(C)N1N=C(CCC1=O)C(=O)OCC2CCN(C(C)=O)C2
|
3D756948ADDBB901_9204FC6DBABCA8C8_6031_UN
| 22
|
CC(C)N1N=C(CCC1=O)C(=O)OCCC2=CC=N[N]2C
|
36D163EC70DDCC53_5634F90B8838F202_6031_UN
| 21
|
CC(C)N1N=C(CCC1=O)C(=O)OCCCC#CC
|
08D4EEBC93B7AD59_2CCF02BB6D7AD136_6031_UN
| 19
|
CC(C)N1N=C(CCC1=O)C(=O)OC[C@@H]2CC[C@H](N)CC2
|
A8AED6EC758FC8F6_276CFD4C5F1E2168_6031_UN
| 21
|
CC(C)N1N=C(CCC1=O)C(=O)OCCC2(CN)CCC2
|
AB9850400A6AD140_701ABBAC6CDC2021_6031_UN
| 21
|
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=CC=C2)[N]3C=CC=N3
|
72681928EDCBB998_615CA2104383D8EA_6031_UN
| 25
|
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