smiles
stringlengths 11
172
| product_name
stringlengths 41
41
| heavy_atoms
int64 8
77
|
|---|---|---|
CC(C)N1N=C(CCC1=O)C(=O)OCCC2=C(C(=CC=C2)F)F
|
A5F1982B5FF16391_FA266EF9D2668022_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(NCC2=CC=CC=C2)C3CC3
|
996550159606566C_967AC34195012074_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NN=C[N]2C3CC3
|
15D687F7676738F3_F7FF6B0AEBE7B424_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCCOCCCN
|
26C644BB4265FE9A_2006958640836786_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C)(CN)CC2=CC=CS2
|
C81F7BF1EECE5478_A81190DA2E9B5824_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCN(C(C)C)CC(F)(F)F
|
DDF88AE8EB352490_6C86B4687D0C519E_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(C)CN(C2)C3=CC=C(C=C3)F
|
37F65C5A82677FDB_DDCDC6C1F4098D79_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C)(C)C2CCCC2
|
885447718A65258E_252F774BF2EFA453_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CCC3=C(OC)C=CC=C23
|
EF8391B332893568_29464CB513672C95_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=C(C=C2)N3CCOCC3)C
|
095E70ABD35FDEFA_A9F8850E1D394BBA_6031_UN
| 27 |
CC(C)N1N=C(CCC1=O)C(=O)OCCN5CCN(CCCN3C2=C(C=CC=C2)SC4=C3C=C(C=C4)Cl)CC5
|
7C22FDD4A7718AD2_0E1752FD4520A44E_6031_UN
| 39 |
CC(C)N1N=C(CCC1=O)C(=O)OCCNC(=O)OCC2=CC=CC=C2
|
4DBD6FF31DDDD4F6_22FC7B539B3B5303_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NN=C(S)[N]2C3CC3
|
D6E1132330686C7B_594895714D511FC0_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=CC(=C2[N](=O)=O)N)F
|
2B9C245C49C3EAE8_15F78E9B3990A308_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(CC2=CC=C(C=C2)Br)C#N
|
8DCDC2265F3FD63B_E5C48C81A6F44D19_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CC(C)OCC2
|
02E14B90010CC414_B1565FC4462D16A0_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(SC)C=CC=C2
|
C00053585BD82B60_D0FD7E58B1CBFAB4_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=C(N)C=C2
|
DA3092EF8DC347B2_7D0380A88183BA17_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(COCC)CCC2
|
AE09687849058E71_23EC0CC215757F72_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C)(C)C2=CC(=C(C=C2)Cl)Cl
|
BC7F9C49534ABB0E_480426D157404D42_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCCNC2CCNCC2
|
72DB669395461C8A_F71A7F52BDD111BE_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C[N](N=N2)C3=C(C(=CC=C3)Cl)Cl
|
598B59D55C78369A_148904FDADC9A3D6_6031_UN
| 27 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C2=C[N](C)N=C2)N
|
787C6661D52B82E6_EC17AD1FE81FF58F_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C)N=C3[N]2N=C(C)S3
|
E620A8515333C5B6_BC00B393FC0E876A_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=NC=N2)C
|
788649613C41DA47_F6FC35C8F7F3A484_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=C(OC)C=C2)Cl
|
37008928BEF3203C_C6E063DAAA747459_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C[N](C)N=N2
|
39956F8810B7EF54_E9A8D79D8EF7107B_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3CCN(CC2=CC=CO2)CC3
|
25D7C9623A7DE550_EA3991265390AAEB_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C[N](N=N2)C3=C(C=C(C=C3)Cl)Cl
|
350B4365BE1D1ACB_815915A0F689CAF8_6031_UN
| 27 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C[N](N=N2)C3=C(C=C(C=C3)F)Cl
|
330276FD06716AFA_D4D8345B3CB10E78_6031_UN
| 27 |
CC(C)N1N=C(CCC1=O)C(=O)OCC[C@H](C)N
|
69983EB7ED6CAA79_8BD1760739E02AB0_6031_UN
| 18 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C)CCCN
|
8E1B7D4E52F824CB_75548BBB98986384_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C=C(C=C2)[N](=O)=O)Cl
|
DFFC021F9C33C9D2_5642D6814F147C4C_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@H](CN)N
|
7A95221EBC936F99_B04CB47A2B81F846_6031_UN
| 18 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C)ON=C2
|
440763621593FFB6_02B54889482C9934_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(N=C(C)N=C2)N
|
D232CE1C52ACBAD0_EEBCFB0CF37A38B4_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC(C)CN
|
F0C31D5FC328F690_FC804790D9438C0D_6031_DP
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCN(CC)CC
|
3D7CA3755A12C043_83F3735BE37FA7C9_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C)CC2CCCCC2
|
DB96B7C62A921820_272733A6A34A7633_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCCCSC
|
24AF0530EA9D69AC_B16AEC0451E8846B_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NN=C3C=C(Cl)N=C[N]23
|
1AA2AD07343B20D2_14238A5B636B43AB_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CN=C3C(=CC(=C[N]23)Br)C
|
6787EE622833B887_9B9D2BFB5E4DEF71_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCC2=CC(=C(C=C2)Cl)Cl
|
C75BD61AF39C9298_A16B5A6829D79281_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCCOCCOCCOCCCC
|
ACE8E23DFBA5AB83_4528463BA7303CF4_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCCON
|
C3457A82F74A2365_F69ED7FE3931AC60_6031_UN
| 17 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(N)C=C(C=C2)Cl
|
71BB46AE0191A676_DBE73D70E603BD5F_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=CC(=C2)COC
|
D1187514BC9859A6_29D1B4E605C1E2AB_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=C(N(C)C)C=C2)[N](=O)=O
|
BE1B79C02C42F8B0_E29CC116D53E1BDC_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCCN3C(=O)C2=C(C=CC=C2)C3=O
|
C201665ABB074A70_702A8651DA0A8B0A_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=C(C=C2)[N](=O)=O
|
28FE3B8094694FC0_B0F330F2C0E3431B_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2OCCN(C(C)C)C2
|
2D6AD08C21C4D226_6A2791199C1C531F_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2=C(C=C(C=C2)F)F
|
8ED797197069B6F7_79443A3DA49519C6_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C)CC2CCOCC2
|
98CF4661D725A612_CDD5E2E91616ACD4_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=C(C=C2)SCC3=CC=CC=C3
|
E9A56FA0F8C228C3_988BEDF287375F76_6031_UN
| 28 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3COC2=C(C=CC=C2)O3
|
AE25C05480535F63_F378BFAB58AB777A_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(CN)CCC2
|
68E7D350A5B92C85_5DFD5C13C26A39EF_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NN=C(C=C2)Cl
|
923B85945BA10E84_B5063AD6746E959C_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CCCCCC2
|
E7509ED4D86A09F8_4500B01D7E60B947_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=C(C=C2)[N](=O)=O)C
|
1E5C4D345853C957_226C34D44BAACD03_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=N[NH]2)C3=CC=NC=C3
|
B47BDB26D85E93D0_94882E917F9BED46_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C)(C)CN2CCCC2
|
1B1D49BDC5A54D8A_12A8D861EA9617F4_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC(N)C2=C(C=CC=C2)Br
|
32D8AFB3947B67C8_54CC2EEEDD2C0B0D_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(NC)CCOC2
|
46CCCB18F929180B_74777D699B739059_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=C(SCCC)C=C2
|
9DAA3ABE0025D7D3_712B74586FB86F4C_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CCCC(C(OCC)=O)C2
|
E68B96E054978DFF_2956878A8EE58CCE_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C=CC=C2)Cl
|
407670AF3722A03B_F2E3CECA474CA97F_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCCNC2=CC=CC=C2
|
92926B34E715D458_31523F4DC99F2CEB_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCCNCCC
|
82F9418C5AD6CFE5_D92A3FE6A33BFBA6_6031_UN
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(N)C=CC=C2
|
F0FF9C70BF895595_958D58CBE1316E3D_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCCOC2=C(C)C=C(C=C2)[N](=O)=O
|
AC8465CA82F20D3B_78F0D1512B61A806_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(CCOCC2)C#N
|
75E0B7EAF3C829E4_E4D54541A778AED9_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=N[NH]C(=N2)N
|
93C5F603DBAA1DB9_D8F014889F9C1A9E_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(COC)C=CC=C2
|
A443DC5322F4175C_F08AE60D0D6CBBA6_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C)C=CC(=C2)Br
|
A32FB298CD89524A_99002CEAC310B742_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCCN2CCOCC2=O
|
BA5BED232DD70B10_02F77B9D891523EC_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC#C[Si](C)(C)C
|
FD77344EF9706A8E_7C5BB0EC25422545_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3=C2N=CC=CC2=CC=C3Cl
|
0B553C2D86DFD531_481AE362046475F7_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=N[NH]2)C45CC3CC(CC(C3)C4)C5
|
2B2100865D9A3644_D2AD5E4D92CCDEBC_6031_UN
| 29 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C)C=C(C=C2)F
|
0FAB50ACB34F15F4_EA414ECE3702A7E8_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=CC(=N2)C(OC)=O
|
F2DC060CFD62A289_7EC2984D65412EED_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(CCCC2)C#N
|
CBCC8FA9482833EB_D92B18DDB3301886_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC[S](=O)(=O)C2=CC=C(C=C2)[N](=O)=O
|
2FC1D39552D934BD_8E09BFFE779C011A_6031_UN
| 27 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3=NC2=C(C=CC=C2)[NH]3
|
EA58C3B94083FB10_93A20AFA287CB4F9_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3=NN=C(CC2=C(C=CC=C2)Br)[NH]3
|
775FA73AAF3080DF_5A7674007098AAD7_6031_UN
| 27 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCC2=CC=CC(=C2)N
|
736B80CD1B7C38A9_3A0C41CEAB5AAA74_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCNCC(OC)OC
|
C2EA374C5594AB51_4081B7B966BEDC2A_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(CCN(C)C)C=CC=C2
|
FD7D32F154D14FBF_860FF19F26395421_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCCNC2CCCCC2
|
18E11B4F89796C45_4CE2BAB33E9C81DB_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NN=C([N]2C)C3CCC3
|
A580E0C7D53D001C_B3515CFE8E75792C_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CCCC(N)C2
|
A7D865DEF9898601_384B27CE1F3424EA_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3=C[N](C2=CC=C(N)C=C2)N=N3
|
D5392158B9D8923B_448397D72F465D00_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC3CCN(CC2=CC=CC=C2)C3
|
7055323F85DCBB0E_10F69F7E1BE8D5B3_6031_UN
| 27 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=C(C=C2[N](=O)=O)OCC(F)F)OC
|
FD8E918B4B53C2C0_1D6FD78DAB7167B1_6031_UN
| 30 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCC2CCCO2
|
F1317167C0EA6DAE_BDCECDD3104A28DA_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=C(CN)O2
|
7D8E3104B037CD77_7BE11361561BE6AE_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(C)CCCN2
|
6DEB4413239CD469_4EF43FCDF6536F74_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C=CC=C2F)F
|
3829263330366401_E20EFF524480AA67_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3=NC2=C(C=CC(=C2)Br)[NH]3
|
BC01801278628C0D_F26DF507F916B976_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C)C=C(C=C2)[N]3C=CC=N3
|
15AE58C2CBF0DE68_CE874021E0A70D2B_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCN2CCCCCCC2
|
EF7C3B4D24EC601A_C6432AC2FB88CBBA_6031_UN
| 24 |
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