smiles
stringlengths 11
172
| product_name
stringlengths 41
41
| heavy_atoms
int64 8
77
|
|---|---|---|
CC(C)N1N=C(CCC1=O)C(=O)OC[C@@H](N)CC2=CC=CC=C2
|
37F8EF4CD9F343E7_DAF3D04D11578C30_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CCCCO2
|
5BB7717779CADAC8_267CEDB020D212E1_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C)NC2CCN(C)CC2
|
FE546E7C7D537C38_6D8D331364C5F49C_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@@H]2CC[C@H](N)CC2
|
A8AED6EC758FC8F6_9ACF6F9434846AFC_6031_DP
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NC=C(C=C2)Cl
|
AF70CAFBD7F52D47_B5795847AA7780EE_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C)NCC2CCC2
|
6686C79371D22A24_6B11E78A53B75562_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC23C(C2)CNC3
|
54E6E86BC6FCE933_AF14284A7E3582F0_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCCNC2(CCCCC2)C#N
|
09771A457D863EA2_96F4CE5D184CF83B_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCCNC2CCC2
|
8DD7169664D2F389_6CE213CC32848B00_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(CCOC)(C)C=C
|
F9F9EC1A358DA1F4_BFFA1D8EF0B6CA02_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCCNCCCOC
|
99CD626BA8E50468_5EA1FBA6198CB30A_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CSC3=C2C=CC=C3
|
B186D3C7F3BFD388_DC0ACB60D4B1F50F_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C(OC)=O)(C)C
|
D2BBDFCB75081847_CB9FD55C473AF0F2_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(=C)Br
|
C612175B8E227564_F1E5451EDDD81760_6031_UN
| 17 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(NC)(C)C2=CC=CC=C2
|
8B6C7BD6935B3430_582E4D3C7FE678AC_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3=CC2=C(CNC2)C=C3
|
EFEC023957375B86_9DF5BFBBF977B129_6031_DP
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=N[N](C=C2)C3=C(C=CC=C3)F
|
E96FD72FFFF12ADC_DBE74F9A054781B7_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=C(OC(C)C)N=C2)Cl
|
2D17DAC457C6429C_DBEFF5A914E861C0_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@H](CC)N
|
2C8A4938FA815FD8_DC072E4DAD86F138_6031_UN
| 18 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C)(N)C2=CC=CC=C2
|
6151B4F379085421_8E65B96A84538654_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(NCC)C2=CC=CC=C2
|
4CC5FE9608774251_061B3A2554EDD021_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C)NCC2=CC(=CC=C2)Br
|
3D4BBDE69F201E95_F64240528F29EAA5_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=NC=C2)N
|
682510106F65B9F2_0EEE7558673AEEA8_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2CCC3(CC2)OCCO3
|
EEC7B15E6FD1538C_1062E0EB24BEA393_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCCN(CCCOC)CC2=CC=CC=C2
|
67BC9D5520D864B6_62F1BA64344FEB84_6031_UN
| 28 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C)(C)NCC2CCC2
|
BA93805FADCC20F7_1752FBC46F5BC45C_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(CNC)CC2
|
FD374C4B94F93E7F_1552E91024967061_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@@H]2CCCCN2
|
AECF902E59933FC2_4B832D34C7842060_6031_DP
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCC(C)NCC2=C(C=CC=C2)F
|
03917EA149B141BD_5FB2C433BDB323AF_6031_UN
| 27 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2=C[N](CC)N=C2
|
3269C3FA773F3A0B_23A98BBA2683F353_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=C(C=C2)Br)Cl
|
35725B4815C12529_34EE23D82A14D618_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2NCC[S](C2)(=O)=O
|
BF236D5288D6084E_4AD98CF9E297EBDA_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CN=C[N]2CC3=CC=CC=C3
|
01FD8C0A2CF3EE5C_A594CDBBB71BB55F_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@@H](C)N3C(=O)C2=C(C=CC=C2)C3=O
|
89CE745FEBC481C7_35A08163C1E6EB9D_6031_UN
| 27 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=NC=C2)NC
|
A78C206C32B958E7_FEA23B8D8597247B_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CNCC(C)O2
|
1ADE04B698571FCF_380F11C8823D1462_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C)N2CCCNCC2
|
2E6BA52D0F08DBF9_60E7D9877BC7FE70_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(CC2=CC=C(C)C=C2)N
|
59B6C398DF900837_F038A09E1B28317B_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(C)CCCCN2
|
B6EB31B24E224E8E_878E5BDC447F8809_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=C(OCC#CC)C=C2
|
6A79C76E24189EDA_0405521A48F1339F_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2NCCC2C
|
4827C6756323FB54_12CC4F6829FBD484_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C=CC=C2)C3CCNCC3
|
17C10EB6C770F232_C2D5F9F739B134A6_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C)(C)F
|
A8007837D9C7BDCD_1530588958EE2297_6031_UN
| 18 |
CC(C)N1N=C(CCC1=O)C(=O)OCCOCCNC2CCC2
|
E841EEBE55F6BA8B_25E98EA0452D4A84_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCCNC2CCN(C(OCC)=O)CC2
|
DF1ED0A827DD76FE_02965E98971733F8_6031_UN
| 27 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCNCC2=NC=CC=C2
|
6C0C26C477D08E2D_5388DA3AE0A4FEB9_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCCOCCNCCC2=CC=CC=C2
|
CAA2E69FD4EF58AD_FBF2060D4ED69798_6031_UN
| 27 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C=C(C=C2F)C(F)(F)F)F
|
23E0217F7EDD08E5_012D23BA0F5673E9_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCCNC2CCCCCCC2
|
5983AF233DC0ADF0_9DBF526E244D4CA4_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C=C(C=C2)OC(F)(F)F)F
|
72B5A05D35F2E385_0E7A074D97B7C7E0_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCCNCC2=CC=C(C=C2)Cl
|
3FC1E2E85234E98D_312271322A78C884_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3COC2=C(C=C(N)C=C2)N3
|
9D0709F713500551_1BD4552D150C494A_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C=C(C=C2)Br)N3CCOCC3
|
CA3200DA8111427C_FCF3E647D9C9AD6C_6031_UN
| 27 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3=NC2=C(N=C(C=C2)Cl)[NH]3
|
EA70985E2D01AC80_9FC658E0EECEC1D3_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3(CC2=CC=CC=C2)CCCN3
|
DEC09E46DA2FB1E3_D677D289C5EC9B9A_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(CCCC2)C3=CC=CC=C3
|
998C63D626046A31_196C0594091313B1_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCCNCC2=CC=C(OC)C=C2
|
F5527175C26845C6_531E3542309A332A_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCCNCC2=CC(=C(OC)C=C2)OC
|
1C9879E7B3AB51D0_CACA14EBCCE9B164_6031_UN
| 27 |
CC(C)N1N=C(CCC1=O)C(=O)OCCNCC2=CC(=C(C=C2)F)Br
|
B852E990D6EF7B7C_7833AD7B3129ABDA_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C(=C(C)C=N2)[N](=O)=O)C
|
FC19FA65DBD54A1F_AC84266CB2906C4E_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=C(C=C2)I)Cl
|
7870B40EA3E62040_1ABB6ADBCC809886_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCCN(C2=NC=NC3=C2C=N[N]3C)C4CCCC4
|
F51D83D8E12D7A6E_54C373477280DD9B_6031_UN
| 31 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C)(CN)CC2=CC=CC=C2
|
3B120461DE146D54_7B440E69B4F6C9F6_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OC2=C(OC(C)C2=O)C
|
2D2CBB1D9CFF2740_7CE4013265A7E040_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=C(OC(CC)C#C)C=C2
|
8514A55EE2FA888A_A24138C1EA9A5A68_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CCC(C)(C)O2
|
777FEB8FABAA08A7_175377A10726594D_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCNCC2=CC=C(OC)C=C2
|
523F1CFAF0018CEF_E827D0813A28397F_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(CC)CCCN2
|
B4DA9C8302B1B113_7FB25CA800489001_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CCN(CC2)C(=O)OCC4C3=C(C=CC=C3)C5=C4C=CC=C5
|
A2082729ED332AC4_C1D16C712A0B84F2_6031_UN
| 37 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(CC)NCC2=C(C=CC=C2)Br
|
6D46F3948AA761BC_214EF6604A8D6975_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C[N](C)C(=C2)C#N
|
D30AA5C20FA0A7F5_ACF55095172082E1_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(CC2=C(C)C=CC=C2)N
|
E1D9A5A88BC5E9C9_1B7F7A15D5D38E6C_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCCOCC(F)(F)C(F)(F)F
|
BAA41E54F6B34E31_60F2118A2F3F7364_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCCNC
|
30052932778A4830_E8F045FC6AD454A5_6031_UN
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NC(=CO2)C(C)(C)C
|
4C298611F0D837FE_DFECAAD2C642B2E9_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(CN)C(C2)C3=CC=C(C=C3)F
|
7816F32297468A67_031E530BEF26A9AC_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=C(C(=C2)F)Br)F
|
9E3344D53CC5FF64_44754FD30CF0486A_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CCCN(C2)C(=O)OCC4C3=C(C=CC=C3)C5=C4C=CC=C5
|
C068066299358AED_CDE12385355BDC53_6031_UN
| 37 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C)NC(=O)OCC3C2=C(C=CC=C2)C4=C3C=CC=C4
|
491BC270C1693FFB_D67C565A52B07C69_6031_UN
| 34 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C=CC=C2)NC(=O)OCC4C3=C(C=CC=C3)C5=C4C=CC=C5
|
8DC0CE7BC8EE7739_F3BDAE70E61C262E_6031_UN
| 38 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(CCC)C
|
12D0C36478F94E1A_C91F6DCE8E559B63_6031_UN
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(COC(C)=O)N
|
54BAB526A68F12EC_5431310B37B40348_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(CCC)CCCN2C
|
C90E8B18A8C3B5CF_1A43CF86284304B5_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCOCCOC
|
EF45A78EFE0BAB8B_14308FB8EB169B62_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2C(C2)C3=C[NH]C=N3
|
8F3F1E0A1B27189D_7C584688B2AFEFB6_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC(OC)(C)C
|
D03567921B61C05A_130E69455E9B1C4A_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CCNC2C
|
C9DD1728D913A1CD_7653467326091B26_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3=NC2=C(N=CN=C2)[NH]3
|
190C4A0A28AE8BB8_123F4BA0B3D99C50_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=C(C=C2)CCC#C
|
C21686B963638B6A_E8004CD8E730BBCD_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C)C2=CC=C(C=C2)Br
|
048031A8F0EAD04D_35B4FE82157D97DC_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=C(C=C2)CC#C
|
187CB109C416BC6E_EC301E1AD94969D6_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3=CC2=C(C=CS2)[NH]3
|
4B2268C98E1E5A3A_6F15665A6EFD4BB4_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=C(C=C2)OCC#CC3=CC=CC=C3
|
B677EC09E45412EB_ACDFAEB9E50E47EB_6031_UN
| 30 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(OC)CCCC2
|
878FB28D29F3A001_CDB81B688289613B_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(N)CC2=CN=CC=C2
|
5C120251D9034D7F_1378AE44D44C3D14_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(N)CC2=NC=CC=C2
|
013F7C1E51C2CA5C_2C9E9C8769A86050_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CCC(CC2)C#C
|
58FAC9CA1F1CAF62_5F29615B3425D8C8_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@H](C)OC2=CC=C(C=C2)Cl
|
895D057D74E91C53_50A1DB75C36AEC64_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(OC)CCOCC2
|
A448D0E8A671099B_05E847EB448EB4DB_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(CCC)CCCN2
|
39594E9AB529CC0D_0284C598F68216B2_6031_UN
| 22 |
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