smiles
stringlengths 11
172
| product_name
stringlengths 41
41
| heavy_atoms
int64 8
77
|
|---|---|---|
CC(C)N1N=C(CCC1=O)C(=O)OCC[C@@H]2C[C@H]2CC3=CC=CC=C3
|
C1C1B47EED24E6DC_B96E23E6D87B05C9_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=C(OC)C=C2)OC3CCC3
|
0953B27322D6DC7B_3F32F770DD4F4D0F_6031_UN
| 27 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCCCCCCCC2CC2
|
5B3DC75F151801B1_F54135C0CEA9BDEF_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(C)CCCCO2
|
A876C3F38D77B516_A193A6FB17C6BEE5_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3=CC=C2C=CC=CC2=C3N
|
6C911A0856D81CA9_C344C9CC23211E46_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCCOC2CC[S](=O)(=O)CC2
|
8FD82E2CBC81722A_5D2FFB0B14D170A9_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=C(C=C2)OCC3=C(C=CC=C3)F
|
F0BAD7F44673447C_098DC40E44878A6F_6031_UN
| 29 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CNCC23CCNCC3
|
FF6C19E92BD0CA35_B3949C830F1FA42A_6031_DP
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C[NH]C(=N2)CC
|
174B7319ACE97136_14E642E0FEA1429E_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CN=C[N]2CC
|
7B4AE5B634CBB695_07A5E84B2ADF82E5_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NOC(=C2)CC
|
05601AFF1814AB70_CF6F8FABE6EE38C1_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=C(CN)C=C2
|
DC447192189F5079_3F433D8EC3A533DB_6031_DP
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=N[NH]C3=C2COCC3
|
903FB0EFAF25CA24_CBD3B53574D0DCDF_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(=C2CNC2)F
|
B3EAC6928AFCDF57_E1A92D4EBE7B3E35_6031_DP
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=NC=C2)Br
|
9ACAA5670FE90224_F1EE948BD9A8F023_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC[N]2N=CC3=C2C=C(N)C=C3
|
1742C19731ECD40F_9D330A25E5230599_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NOC(=N2)C3CC3
|
C7A34D32F762331E_3A6D9F0BACFE04EC_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CN(C)C2
|
807D0B135FBA4E48_FCB40A94F7CAA9E6_6031_UN
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(N=N[NH]2)C3=CC=CC=C3
|
6F4299A82508ED43_DDEA04A50BE72528_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCCC(C)(C)C
|
5BF07841D77DC2B7_32BB681A2A39E807_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=CC(=C2)N(CC)CC
|
49F575BCC5147386_E932B1AD2AC33B97_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(F)Br
|
F3FFFD48005D2C12_7897AD14569DCDA5_6031_UN
| 17 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=O)C(=CN2O)OC(C3=CC=CC=C3)C4=CC=CC=C4
|
6A6D0581D0EC7F33_79005C2FA2D3C57A_6031_UN
| 36 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CN=N[N]2CC3=CC=CC=C3
|
49B2611377A1E1C4_9F0B81C361AADDCE_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC[S](C2=CC=CC(=C2)CN)(=O)=O
|
35B7CE52B53C895A_DD2E53443867F9AC_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(C)CNCC2
|
6E4B53CA6A569F78_217AF82854BE67BB_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(N)C(=C(C=C2)Cl)Cl
|
5B7F349F3799BA75_82CC9E9CE9CD31F6_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3=CC=C2C=CC=CC2=C3N
|
6C911A0856D81CA9_EBBF45E46C165B81_6031_DP
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCCN2CCC(OC)CC2
|
7F25676E93F4F363_720896492E70E34C_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3CCOC2(CCC2)C3
|
974FE4D100B81E40_1073E52232206BA9_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C)(N)C[N]2C3=C(N=C2)C=CC=C3
|
83577D6FDC3002EE_82104126AFCC4D80_6031_UN
| 27 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3=CC2CCC(N2)C3
|
0041D5C64035B0A4_C366E62FB1F7C9D1_6031_DP
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC=C(Br)Br
|
076328F0A2C0A3AC_3FE521BFA36FFAA5_6031_UN
| 18 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2(N)COC2
|
1867BA645D06BC59_DF2DE352935AFEBB_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCCOC2CCCCCC2
|
ECC097BC56C9E3D2_98F8A64EF5819231_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCCOC2(CN)CCC2
|
B9D9C139A60AA2E9_8924CDF041613DDD_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC=CC2=CC=C(C=C2)Br
|
5ACC5560AC233DAA_A76FF0C5ED020C36_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C([N](C)N=N2)C(F)F
|
DC6C605F0EB641D7_B8EA744F843FE636_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3=C2SC=CC2=C(OC)C=C3
|
61D47E283365F0DE_455C4288CF754094_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(OC)(OC)OC
|
7C73A3BCC980F0BE_13CB178ED7F51A5F_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCCOC2(CN)CCCCC2
|
676ED77A84B1DA9E_5DC3B60DE4D73319_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC[C@H]2CCC[C@@H](C)N2
|
1CFBB0C99EECF259_DA8A69E7B4D933AB_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3CCOC2(CCOCC2)C3
|
85CA33F37A762F04_E12095D55855FFEB_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C(C(C)C)N)(C)C
|
04AA4B23A413C581_ADB79F14297E9201_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC[N]2N=C(C)C(=C2)C#N
|
CA2260122A46D6FA_8E6C15555639F795_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3C[C@H]2C[C@@H](N)[C@H]2C3
|
56F1F65DBDB56C1E_3BD38C49D78EEA74_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(CN)C2CC2
|
3A7BC390D582E454_7106D756502DA43E_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC#CC2CC2
|
15E2628EA3049FA0_F1E01A13E58E27B5_6031_UN
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@@H](N)CC2=C[NH]C=N2
|
409DC1E23714BFBB_7ABD38B8B12F625A_6031_DP
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NN=C[N]2C(C)C
|
52EF72539FDAFC13_988D2AFDEF700B58_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(OC)CCNC2
|
D627F3283B669F3D_9B7CA6F487D75617_6031_DP
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3CCOC2(CCCC2)C3
|
03811EEE1A7A418E_F1E353C9494E1364_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCCSSCC(OC)=O
|
83EC210C1EBD1584_637881EC37722782_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CNCCC2(C)C
|
CE739B0240EACF2C_84AB7253ED0617A4_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(N)CCC2=CC=NC=C2
|
8FC5721EA692C22E_110BE39955F33E0A_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@H]2OCCNC2
|
819C24E711B92202_391A4CC458375853_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OC2=COC(=CC2=O)CN
|
3EB1B7D9146BB0CF_E155139F1570A711_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=CC=C2)I
|
6D17089CE2CC655D_F77CAE8DC8873CBD_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@H]2CCCNC2
|
993DF796E5E9EAA3_6C5B4F2C50C0FA93_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=C(C#N)O2
|
D53E13C99BFF85C7_2A230C4615C9A937_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=N[N](C=C2)C3CCCCC3
|
44C49376B6703616_46E796268AF25255_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NC=CC(=C2)C#N
|
A95CCD5B6321DEE9_09F878376FF98FBE_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC[C@H]2CCCN2
|
81789DCDA69455B4_B279CD92619F9ABA_6031_DP
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CO[S](=O)O2
|
E3AC1864BA4E2D80_17C7236A3DD4358B_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NN=C(C)C=C2
|
E79D7868F6C24F6D_211D8BA8790F8A4C_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(N)CC2=NC=CS2
|
7455931A833B5D77_0C18E2D474CF151D_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C(C)C)S
|
FDD16EEF2E79F911_785C53FC5515C043_6031_UN
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCC[N]2N=C(C)C(=C2N)C#N
|
BC02E1D4E8AD8652_2329E4CBFD7058E9_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(CNC2)F
|
29C106B12623F233_9CEF0386E366DF3E_6031_DP
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@@H]2CCCNC2
|
7157097A38B5F21C_605D11F30B60C504_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=C(C=C2)Cl)F
|
3705B4165EA042B9_1A3B0E7A45F6C6A6_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCCOC2(CN)CCSCC2
|
5A557C43889B5912_43F00D491E93CF7E_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@@]23[C@@](C2)(CNC3)C(F)(F)F
|
7DEEED72F074C4F1_E9E872D2CAE0B294_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC23CCC(CN2)C3
|
6D5846FB5D09E6BF_E6EEE663616561AC_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCCOCC[N]2C=C(Br)C=N2
|
4224CE376313FB67_A41966179F03ACC1_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C)C=N[N]2C
|
C808A267C2A2BB9A_FFED1AE5B63D23F0_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@@H]2CCCN2CC3CC3
|
3BA06013C7D78F15_095CE17927F5E92A_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@H]2CC[C@@H](N)C2
|
13E35A5119D9AAD2_055924D7133FE0E3_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCOC2=NC=C(C=C2)Br
|
B1C2A03E119821B6_CB5376B7234B8585_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C([NH]N=C2C(OC)=O)Cl
|
655E8E2E7B24EA7F_5A641D68BE4007EE_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=C(C=C2)B3OC(C)(C)C(C)(C)O3)OC
|
45F78628C3CA12F3_372D935C6B446950_6031_UN
| 31 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(COC)CCCCO2
|
EEE348607E3116EC_E215A58EE6189A3B_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2=CC=C[N]2C
|
180DC2BA6EB6589C_3869FED618043027_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C[N](C)N=C2C(C)(C)C
|
942F76B7B4B2CE83_99E2E0458C86531D_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CNCC23CNC3
|
D5C2621B2957305A_48AC123AA236BDFD_6031_DP
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC3CC2CCC(N2)C3
|
7CFBD669FAB737A9_E4AF86AC999F29D5_6031_DP
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C)(N2CCNCC2)C3=CC=C(C=C3)Br
|
2860E348439A5DEC_088E32F52B38DD89_6031_UN
| 29 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@H]2CC[C@@H](N)C2
|
13E35A5119D9AAD2_B124AB5352D69390_6031_DP
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NOC(=C2)COC
|
FA3A49D31BB00364_6A3050A2C80888F5_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCCCCCCCCCBr
|
F9479053B8927F8D_A0F2FDEC30DDE613_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC3=CC2=C(N=CC=C2)[NH]3
|
03CC58786563013B_273C56C67D3C9D38_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NSC=C2
|
AC1212F018292D94_212AB310C004C4A4_6031_UN
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2=C(C)C=CS2
|
D6124A987FB3451D_EA951AEA620F93A0_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NOC(=C2)C3=C(C=CC=C3)Cl
|
E0234917EFBD92C5_E156E46476FEB26A_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CC2(C)C3=NC=C(C=C3)F
|
BBC738487E5E78E6_57FAB56AE8FDDD51_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=C(N(C)C)C=C2
|
51A9F44DC9EF1A16_329FCC888FB55062_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CC2(Cl)Cl
|
11ECAB1DE01351A4_30AE877015A568FD_6031_UN
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCCN2C(=O)CCC2=O
|
4E1405D4C1D49085_A47DE79DF4321FC0_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(COC(C)(C)OC2)[N](=O)=O
|
4CCB3205CD7BA08B_094387AB0166DD78_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=C(O2)C(F)(F)F
|
0E6AB8855E314E44_C3A86DCD53DF5A6A_6031_UN
| 23 |
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