smiles
stringlengths 11
172
| product_name
stringlengths 41
41
| heavy_atoms
int64 8
77
|
|---|---|---|
CC(C)N1N=C(CCC1=O)C(=O)OCCNC2CCN(C)CC2
|
FC566B30CE5A1A21_E5CF8C33E97E4073_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCCN
|
A76C026009AD8B7D_4E26D53D3F06A4E2_6031_UN
| 16 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(N(C)C)C=C(C=C2)Br
|
E25159731D8CF97D_C0B521AD2D6CE51C_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(Cl)N=C(Cl)[N]2C3=CC=CC=C3
|
8E3EF9016A20993C_1A828ADAF5F9771E_6031_UN
| 27 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCCCCCBr
|
91E180F9B994D8B3_C5D948CF106A7AEF_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCCCC
|
ABA1008C15C374FE_7C1A63FD5A8C788A_6031_UN
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCCOCCCC
|
BDC0572986271CF5_CCCA7805B019B8A6_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCC(C)=O
|
F24288DEEEE94825_ED6B219F14F0E118_6031_UN
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCNC2=C(C(N(N=C2)C4=NC3=C(C=CC=C3)[NH]4)=O)Cl
|
BCF40BB33E08F219_12C7CE4B79904898_6031_UN
| 34 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCCOC
|
D1D30F7323131FCC_E73061909DBA3E86_6031_UN
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(CC)N3C(=NC2=C(C=CC=C2)C3=O)S
|
427ACDAB2333866C_F083E245C551CD06_6031_UN
| 29 |
CC(C)N1N=C(CCC1=O)C(=O)OCCNC2CCCC2
|
35BE4E860CE8A3F8_75E5851333BD6E01_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OC2=COC(=CC2=O)CCl
|
A8B053BDD7AC7003_1314BC1591678541_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2CCCN2C
|
FFEEF6F91574DA09_7971AB1FBAE19D34_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C)N=C3[N]2C=C(C)S3
|
94EF22B4448B081C_536D539F03A92CCA_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC3=NC2=C(C=CC=C2)S3
|
4FC7F3BD14844A34_19F8114DAD946DBC_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCCSCC2=C(C=CC(=C2)Cl)OC(F)F
|
97CF2AE864DE6058_7A3C5B36B06B562A_6031_UN
| 28 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CSC=C2
|
3C392A6E8FD179C2_4254DD39111C7154_6031_UN
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C[N](N=C2C3=CC(=C(C)C=C3)C)C4=CC=CC=C4
|
DBE261BB2E5C302F_5EE207039FD2D2EF_6031_UN
| 33 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C=CC=C2)SC(F)F
|
9037A82E976D2025_FAF20EF114956DA3_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2CC2
|
5FBFF4479F06B50D_56F26DB4D6B4A888_6031_UN
| 18 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2CCCCC2
|
7E60CBD4899ED767_6FF10C5F685DFAAE_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC(N)C2=CC=CC=C2
|
4C625CE2C3E4972D_6DA36DFD93AFAA36_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CCCCC2N
|
5097C181B1B537B3_28DD6635B44E0E88_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCCCCl
|
738A087A9F29ED39_6D1E7B2E06C96745_6031_UN
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCCOCCCC2=CC=CC(=N2)C
|
64DF0BBB31A06631_CCB221F679CD2136_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=C(C)C=C2)N
|
99DA5CB265A5E0FB_216B3888849E9F20_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CC2C
|
E027067AC6848F4A_B10DCFE9D23ACCF2_6031_UN
| 18 |
CC(C)N1N=C(CCC1=O)C(=O)OCCOCC2=CC=CC=C2
|
21A3E4180DAD2DD7_9F70E0414FA959FE_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3=CC(=C(N2CCN(C)CC2)C=C3)F
|
2680349C51FF6B0D_88EAF910BE5AA52F_6031_UN
| 28 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C[N](N=C2C3=CC=CS3)C4=CC=CC=C4
|
3CB8B54ABDDA1377_00793072A877E912_6031_UN
| 30 |
CC(C)N1N=C(CCC1=O)C(=O)OCCN4CCN(CN2C(=O)C(=O)C3=C2C=CC=C3)CC4
|
52404DBC1F4DC441_D7F06D83AF742E06_6031_UN
| 33 |
CC(C)N1N=C(CCC1=O)C(=O)OCCN3C(C2=C(C=C(C(OC)=O)C=C2)N=C3S)=O
|
04D36CE019710011_90AACDF3AD16AB27_6031_UN
| 31 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C(OC)=O)C
|
3D9676D95F17A1D5_9CADF5A1210AD456_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=CC(=C2)N
|
912F23856A0FC4FC_51926AC323CBDCE1_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCCNC2=C(C=CC=C2)[N](=O)=O
|
14638B6A968E41FC_3A8CE233CE6D6FAB_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC[N]2N=C(C=C2N)C3=CC=CC=C3
|
6828403DD88EE43E_E99F1A2DE9E7B509_6031_UN
| 27 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2=CSC=C2
|
673DBC9CF0033867_7E49C224B35BAA3F_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C=C(C)C=C2C)C
|
459814196425F87F_5DDC941DA0EB63D9_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCCN2CCNC2=O
|
4FAE243D6F7FB209_F0C831713AD5DB20_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC[N]2N=C(C)C=C2N
|
0EB2C9C9658912E7_9907B815EF2137B4_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCCNC(C)C
|
280CEBA75335675D_EF36D7E61AD41B52_6031_UN
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=C(C(=C2C)[N](=O)=O)Cl)[N](=O)=O
|
3224856BE62BB439_66D6C1F27FFC7B86_6031_UN
| 28 |
CC(C)N1N=C(CCC1=O)C(=O)OCC[N](=O)=O
|
BCBEF41E74ED68F2_011210598DAC9E72_6031_UN
| 18 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NC=C[N]2C(F)F
|
84177E9D71E0D3FC_91567F3CFE042AE0_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2=C(C=CC=C2)F
|
8775771165D3D87B_416B8AA5A7E99498_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2=C[NH]C3=C2C=CC=C3
|
E7A3D92192699E1E_EF61243A6E7CC88F_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=C(C(=C2)Cl)OC(F)F)OC
|
CE7144458292F5DE_9B9CF6F240FA999E_6031_UN
| 27 |
CC(C)N1N=C(CCC1=O)C(=O)OCCN2CCCNCC2
|
05B5464170470541_E0ADE2954115819F_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC(C2=CC=C(OC)C=C2)N
|
6504F087D7F073BF_679A6789B99BBCBD_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2CCCC2
|
4B202F5E65479DBC_1238559834593267_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3=C(C=C2OCOC2=C3)Cl
|
9B5AF50FC1D8028B_7D194B6BBB273BEC_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=CC(=C2OC(F)F)OCC
|
255F5903E6D626E6_F3C0532B30D7BD71_6031_UN
| 27 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCC2=C[NH]N=C2C(F)(F)F
|
6E2CF3E3F4534FEF_B2DE07CA8FC7E76B_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=CC=C2)[N](=O)=O
|
87C983F7F12E7CAB_D4BCEAD55A86BAE2_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3=CC2=C(C=C(C=C2)Br)[NH]3
|
0A2D5F1E21245BF3_3958796A0C572A9E_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCOCC
|
623D6D013A12D2B7_1779188AD3A4646A_6031_UN
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(CC2=CC=CO2)C#N
|
88F2AD4A8E5C79E5_535899DD9930AF25_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(CN)CC2=CC=CO2
|
E7F02574F9A58D29_C7977CDCCC74F8BF_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=C(O2)C)C(OC)=O
|
907AD5B098B972CD_59DDC450BF9500AA_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CCCN2C
|
39999313125A6B65_DCDF448DCBB65708_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCCN
|
A76C026009AD8B7D_58CAF826DF0B534C_6031_DP
| 16 |
CC(C)N1N=C(CCC1=O)C(=O)OCCNCC2=CC(=CC=C2)OCC3=C(C=CC=C3)Cl
|
1AFB7F9CA2A7552E_695AE5FD03B79B83_6031_UN
| 32 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3=CC=C([N]2N=C(C)C=C2C)C=C3
|
B4C633AC7E946A15_EA22C5BFC218B855_6031_UN
| 27 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2CCCCN2C(C3=CC=CC(=C3)N)=O
|
AC9561B49CA85BE1_69BAE8E4959C7F6F_6031_UN
| 30 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2CCCCN2C3=NC=C(CN)C=C3
|
9FB96EF574D4BE92_8C08E8D8DC906E47_6031_UN
| 29 |
CC(C)N1N=C(CCC1=O)C(=O)OCC[N]2C(=C(C(OCC)=O)C4=C2N=C3C=CC=CC3=N4)N
|
A07332D1747505C0_CFC1F747BA5EA028_6031_UN
| 34 |
CC(C)N1N=C(CCC1=O)C(=O)OCCSC(N)=N
|
BCB88FA730D15912_0770CE34C4936E07_6031_UN
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=C(C=C2)Cl)[N](=O)=O
|
26314EC3C0AA94AC_FF5A6491E1269BFF_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=CC=C2)C#N
|
06F4A13D214DB618_47359E8BF0B756B5_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(F)F
|
9BDAF6DEE8B26B92_693B6152129E7EB2_6031_UN
| 17 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C=CC(=C2)Br)F
|
75DDF2E96934D809_94813B2E3304B40C_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CN=C[NH]2
|
D0634AACB5E1FB0C_01A67DFA101805FC_6031_UN
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C)(C)CCCN
|
86FC9503C7BFEA84_6801626B1EDA6AE0_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CCOC2
|
A2C50E78B2ACC6F8_C0DF9CA6FBBE3C74_6031_UN
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C([N](N=C2C)C3=CC=CC=C3)C
|
5D8D3447D2E82FE6_11E0161EE0AA09BA_6031_UN
| 27 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCC2=NN=C(N)[NH]2
|
99E461132E5CAF43_9BEB5324EEF94A37_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(N=C(C)S2)C
|
8C62B966AB97F3A2_780C9123BF4C43A1_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CCOCC2
|
6BCB781B2B815E46_D2789694A57BB8D1_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CCCN(C2)C(=O)OCC3=CC=CC=C3
|
F0AEA4ED6B2B976E_B2FAE920F597C400_6031_UN
| 30 |
CC(C)N1N=C(CCC1=O)C(=O)OCCNC2=C(C=CC=N2)C#N
|
27806668171964B7_C7E111959EA69245_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3=C2OCCOC2=CC=C3
|
1E6489DD8EEBA853_417592EC705A53A2_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCCNCCCCC
|
EC1313DD78AE6CC7_D3A46CD18174864E_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3CN(CC2=CC=CC=C2)CCO3
|
F519431E22A90B99_1678616A4D393BAC_6031_UN
| 27 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C=CC=C2)N3CCOCC3
|
D0BFB0C1ED322951_106BD0B183A9679A_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(OCC)C=CC3=C2C=CC=C3
|
707B7FFD12F959F4_3D918F89A8E3B37F_6031_UN
| 27 |
CC(C)N1N=C(CCC1=O)C(=O)OCCNC2CC2
|
B738CE367E231BDD_78F5F712E21A2299_6031_UN
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CCC2
|
59D6D50602DE116B_B7EF928057873CA4_6031_UN
| 18 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCC(=O)C2=CC=C(C=C2)F
|
FDFB0211AA28BBDB_0916BF77ABD3C775_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3=CC(N2C=C(C)C=CC2=N3)=O
|
CDD640836D62EEEA_34E85F8B6A8CC20C_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3=CC(=O)N2C(=CSC2=N3)C
|
2959409EAEAF7CCD_FF4049CFBA86C1AC_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C)[NH]C=N2
|
D29D98FE70C72E2F_4F30DE9631CBAE70_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C(OC)=O)N
|
4CF7899E07DA7B3B_CB0C2B8608DA6A99_6031_DP
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(CC2=C(C)C=CC=C2)CN
|
A25352A812D5E8D0_4A20F6161DA042CB_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C=C(C=C2)OC(F)F)OC(F)F
|
BAB5EE0C30C8C836_27650B24FAE2214C_6031_UN
| 28 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC3=C(C=C2)OCCO3
|
AFB45FE6EEBCF095_C323523E3A171BFB_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCNCC2=C(OC)C=CC=C2
|
8483481FC4F3DC30_04410CCA2CF008BD_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CC(F)(F)C2(F)F
|
703F258EAA392805_819C8F4852F042FB_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=CC=C2)Cl
|
14675F27925F1C3A_8E19AE38C2CB70DB_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3CCN(CC2=CC=CC=C2)CC3
|
ADE7F248D067C8DB_FA9634E38018137C_6031_UN
| 27 |
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