smiles
stringlengths 11
172
| product_name
stringlengths 41
41
| heavy_atoms
int64 8
77
|
|---|---|---|
CC(C)N1N=C(CCC1=O)C(=O)OCC2CC(C)(C)OC2(C)C
|
7751F916C645DC45_1A5A565E06072E5D_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@@H]2CNC[C@H]2C
|
EA90EE8662F8C591_B9939333B1234587_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@@H]2C[C@H](CN)CCC2
|
46235115EE626959_8C3F68205E489307_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC3=C(C=C2)[NH]C=C3
|
915BA7CAF7893DDF_1A42EA92DBF051F7_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC=CC=C
|
A363EBEB19118FDB_D17C5E1C885DD85A_6031_UN
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@@H](N)C2=CC=C(C=C2)Br
|
963A5D4D29F8B3BA_EF09A67AF363A99C_6031_DP
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(CC2=CC(=C(OC)C=C2)OC)(C)N
|
9A6805A550D89872_006C0F9C80982D4E_6031_UN
| 28 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(CN)COCC(C)(C)N2
|
B5F6AFF8BCD21AD1_D624760818A0F081_6031_DP
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(CN)CC2=COC=C2
|
5819667E208606EA_097F9F1C9F51F0C3_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCCN[S](N)(=O)=O
|
B1BFB04F6F3546A0_2474CF6EA7BB90A7_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NOC3=C2C=CC(=C3)Cl
|
8FF16AE985C33A35_075273062957A314_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@H]2CC[C@@H](C(C)(C)C)O2
|
944A29C771B35673_A490F7A4BB4A432F_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(ON)C2CCCC2
|
B7258B658C4F0548_968A387F2A36B035_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCC2CC2
|
3E4422C29085045E_BC1F6BDE5B3D817E_6031_UN
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2N(C)C(CCC2)=O
|
3A447F85464358A3_2E6ED21173F6535E_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=C([NH]2)C)C(OC)=O
|
D28053B0EA9737D8_16640BE03A7E4434_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCCCC(F)(F)F
|
85D900C465A842D4_396634B9DA7E1683_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCCN3CCN(C(C)C2=CC=C(C=C2)Br)CC3
|
3DF4E759CA437964_18FD3962CDEB5FDA_6031_UN
| 30 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@@H]2C[C@H](OC)C2
|
56804BC0D56899A5_48C67746423D4E85_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=N[N](C(=C2)C)C
|
933D02614C5BA11C_8DAFA30120B89AF9_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC(N)C2=CC(=CC(=C2)Cl)Cl
|
14899A1DAFFC8C08_9435BF2CEC9B477D_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(CN(C)C)COCCN2
|
0108EE1D1D7E107A_C7731F2D2D441A15_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCCOC2=NC=C(C)C=C2
|
C99F1008BCDA62A5_DFCCAF6DBC186196_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC23CC(N)(C2)C3
|
E827A6C2EE4A7623_8E4111E2909EF0D7_6031_DP
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2CCC3CC23
|
E3BE7AD3A1617AD3_1DD82247A85305CF_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CC23CCC3
|
A9D0B97206F43102_09DC91B291CF7B94_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(N)CC2OCCO2
|
242E60D13D7AB4D0_70238296009C25BF_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCN[S](N)(=O)=O
|
C5CE01D63CE114A4_EF293D6FACFB5171_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NC(=C(N(C)C)O2)C#N
|
94CF2446BE6C26D2_15E47B872AA5DFCE_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@@]2(C[C@H]2[S](C)(=O)=O)C#N
|
793CAA04293059B9_3DD62AFD8162440A_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C=CC(=C2)Br)Cl
|
5AE00B510EFAD093_C9A3951E9862A14F_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2=CC=N[N]2C3=CC=CC=C3
|
8FF917B1A65D1549_0EC01DE1193AA137_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@H](N)C2=CC=C(C=C2)Br
|
6FA0C86247BE9B78_17469AF86E9226BF_6031_DP
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCCOC2=NC=CC=C2
|
1166F4AF7007D502_A861DCE8AE90F111_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(CC(C)=C)N
|
183F35320F513454_20267535674E51F9_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2=CN=N[N]2C
|
979014DA45FAF3F9_BD3F84D7ABBEA76A_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCCNC(NC)=O
|
723B3FDBC6CF1468_F5676463880EB140_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCCN(C)CCN
|
EEB213A762AF596F_474F9BE90CBEC8BE_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CC23CCOC3
|
0EF10B8C861CAE9C_DAE66BF48939ABB6_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@@H]2C3=C([C@H](N)C2)C=CC=C3
|
F9B1145B7C066AE6_100FAA7900B93E5D_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(CC=C)CCCCC2
|
052091A26E6D1A87_5A941FFF424B3082_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(N)CC2CCCO2
|
B522EC4641A80736_A80129B2AB05E9F9_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NC(=CC(=C2)C)C
|
1D44B96AC6079594_1AC064993A5F8D02_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NN=C([N]2C)C(F)(F)F
|
523C6514ED83AE21_8A86A61B29DE6A63_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2=CC=CS2
|
14E9EDC2489765B9_9784D6ACF41263B8_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCBr
|
7E711A1842E76918_5B60F1E5BF6F1E11_6031_UN
| 17 |
CC(C)N1N=C(CCC1=O)C(=O)OCC#C
|
D1A1C2FA4C2C8F4A_42565FDEC7CF6713_6031_UN
| 16 |
CC(C)N1N=C(CCC1=O)C(=O)OCCN(C)C
|
5C68E6039B1AA55A_414ED3DDBF3A50C9_6031_UN
| 18 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCCC
|
7562986B0C81FABF_C3BFAFADBE7A6A62_6031_UN
| 18 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC(C)C
|
1905A6CB6F5A8EBF_F1D32B43A6B08E53_6031_UN
| 18 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C)C
|
6A03663453D7C6FF_1EBCC5521AC9B231_6031_UN
| 17 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC
|
28FB026A3AE5E57E_4EE1A944A2F184DF_6031_UN
| 16 |
CC(C)N1N=C(CCC1=O)C(=O)OCCOC2=CC=CC=C2
|
497486081F117481_D5FD6E9707AC85C4_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCCNC
|
B921226FA8E2B168_A15DE25038D7556E_6031_UN
| 17 |
CC(C)N1N=C(CCC1=O)C(=O)OCCS
|
2B6DDCCCAA7231E9_5855902AFDE68420_6031_UN
| 16 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CCCO2
|
7AAD23592576EBE3_C733D7F5A65DEDDE_6031_UN
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCCCCC
|
EB7469172BF36278_E2B6254EA2E981B9_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(CCCC)CC
|
C71B5E2B5348FDEA_6147D006A8FC6F84_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC=C
|
D6F0F6ED1DD01B1F_2CC782FCBB01E541_6031_UN
| 16 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CN=NC=C2
|
ACFE849D9F4F2562_F90B4A580829B1D0_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCOCCOCCOCCOC
|
6BBE7A9DDE260BDA_622E53194906EC12_6031_UN
| 27 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCCCCCCCC
|
4DB1D4995A242F8A_544DD15C15C5157D_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCCCCCCC
|
ED023071E1F62834_05AD0B9571AE4409_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCCCl
|
E1812A1F35A33C71_0FA6CA915AED0B10_6031_UN
| 18 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=CC=C2
|
A5EA8C7EA50389BA_988F8BE8D83B20E7_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CSC(=N2)S
|
11F58084FAAEC033_2AAD57AD32CAEA37_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC[C@@H]2C[C@H]2C3CC3
|
B3C0AEED02FDADEF_26B00F0019BF2026_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(COCCN2C)CN
|
0BBD6D54F64E3354_1C4124F084B144D0_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(F)(F)C(F)F
|
658CC037A341088F_89878954088BFA43_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=CC=C2)F
|
33096DAE64149580_B0432B810CDED357_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCCN2CCCC2
|
F37BDEC4EB252B50_0DC6A5E965A505F1_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2=C(C)N=CS2
|
B3F58B0243ABE5BA_4AFD64E4A7858CB7_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=C(C=C2)Cl
|
AAD429FEA2D4B39B_4050309CCCF2718E_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CN=N[N]2C3=C(C=CC=C3)Br
|
4A0F0C1F2304A3E4_B5FD071048E3D1FD_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCCNC2=NN=C(N)[NH]2
|
0E9C32F5EB4CA571_15D61EC09EC0A930_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCCOC(C)C
|
1769DCD07FD0C51D_F4D6CA10ED7726A9_6031_UN
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=CS2
|
47296A3910F31079_93F057309BF1F808_6031_UN
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CC2
|
97C8E44296879BFF_2CF61B93115A2A86_6031_UN
| 17 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCC2=CN=CC=C2
|
8BE2D1D023FC1FFE_C053796DF2F6CDCB_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CCCNC2
|
2AB5E62C924F3962_8AA0630594B161BB_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=CC(=C2OC)OC
|
45C15EC3738FA2A8_09A9C32B1E743E9A_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(OC)C=CC3=C2CCCC3
|
A55BF9800C62A30D_E49A7F9B02B56F72_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2C[S](=O)(=O)CCN2
|
0A8316FE78947463_006E4360E500C254_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2NCC2
|
3DC17D1FC75415F3_A4F9194193A57F9A_6031_UN
| 18 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=C(C(=C2)C)CN)C
|
424BB854F6079234_172C8AEECEA82C2F_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(F)(F)C(F)(F)F
|
8D42516269DD3D08_FA1176F17D1125F8_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCCBr
|
31E836DD6B0B0436_895B3123B3110392_6031_UN
| 16 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CN=CC=C2
|
C1CCA6AEB3EAE3D8_5C4CE212996F8A1E_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C3C(=C(C)C=N2)C=CC=C3
|
11FFCBB65F4C2C1E_7477813B06BA27CA_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C=CC(=C2)OC)OC
|
2FB52C1EA396CF6A_830174CAEB074A41_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CC3CCC2C3
|
D511BCBF796B075D_5A436465BD38E886_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(NCCNC2)C
|
2A58C11FB06FB525_A38236EA63A991DE_6031_DP
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C)CN2CCOCC2
|
C1361314895E5642_3B6F3FA5249623E7_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@@H]2C[C@H]2C
|
8BDF46D5F922BFE4_B40E7377DAAE46BE_6031_UN
| 18 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC=C
|
1A364D16C2856528_7279A75D6A46F981_6031_UN
| 17 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(COC)C(C)C
|
85BF854D060ADF18_F2A5750402A76C89_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCN2CC(C)OCC2
|
84776589617BCA78_8F592C6DDFB3D90A_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCCN2CC(C)(C)OC(C2)(C)C
|
DC9C0900DEB1FE48_16A52BE9E433BF86_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@H](N)CCC2=CC=CC=C2
|
0BF9EA5E9DCBC378_AB5357BD4940E8EA_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC#C
|
747323C13B6F0E38_B3710D06AC54F9ED_6031_UN
| 17 |
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