smiles
stringlengths 11
172
| product_name
stringlengths 41
41
| heavy_atoms
int64 8
77
|
|---|---|---|
CC(C)N1N=C(CCC1=O)C(=O)OCCC(C)CCN
|
02BF2FD4BA8DE96D_354D41496D83FCDA_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=N[N](CC)N=C2
|
D4995A78F41AC12C_55FF152501019309_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(N)C2=NC=CC=C2
|
7799E47392E48428_A9ACD7F1D429374B_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(F)COC2=CC=CC=C2
|
4A30E20374BE1A0F_5BB92EE014E07C52_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2NC(=O)NC2=O
|
3CEC0741E7DB0A64_7605F1D75830F9D3_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2(C)N=N2
|
3B7658B95409CCBA_5B199503B823DDD7_6031_UN
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2=CCCCC2
|
EE8F7BCE40286C01_D412B68EB34C9125_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCCNC2=CC(=CN=C2)Br
|
193273D70A31B584_0A33FE603351EF56_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CCCN2C3=CC=NC(=N3)N
|
AE5C9E93DBB67518_4FEB527A274D931D_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=COC(=N2)C(C)C
|
8EA57F4F51DC838E_9FE2AA195B29A05B_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC(C(OC(C)C)=O)(C)C
|
6DB3F1FFC99F0F4C_0A9A4961C13E7C3B_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=C(C(OC)=O)[NH]2
|
9EBBC738B5467AE9_876B2D68459F0BF2_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CN(CCO2)C3=CC=CC=C3
|
888BA63E4A656EA3_A035ED71D2BF85B5_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CC3CCC2O3
|
913602FFE1B700C8_D52F69E2948F0D8F_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCCN2[C@@H](CNC[C@@H]2C)C
|
936213EA348475C3_9D047F52854B5555_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCCC2=CC=C(N)C=C2
|
B2303972ADFAF302_B2933E0CBB01CEE2_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2=NC=N[N]2C
|
06D3D90CA80C39D8_8AE43A34F777693E_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CSC=C2C
|
0CFE645DFECC33FB_787D6FD840817D04_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C(C(C)C)N)C(C)C
|
DC267E737E479FDE_80C183EED53C6C68_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CC3CC2C=C3
|
657D891931528EB4_7538F3C7D038A24D_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NON=C2
|
F78327FE6390759B_38A67C9225AB37E5_6031_UN
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C=NC(=C2)F)F
|
457061DF2ADDD400_DE8E508B7802323D_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2=C[N](CC(O)=O)N=N2
|
E71FEDBE79C6ADA2_67FA49A6685ECAC6_6031_DP
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCCSCCOC
|
8FC835733AF2F605_DB46ADB7E83CFE8B_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCCSCC(OC(C)C)=O
|
0A034B19BFDBF1C3_D2469AE347282582_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC3=C(C=C2)OC=C3
|
CD6D01D5FFFDFBBB_9E62FD4B961FE51B_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=C(C=C2)C3=C[NH]C=N3
|
63C29E62BDA3B565_9243BACC4F5CA063_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(CN(C)C)N
|
309192660D11466C_93B4B7DAC8CC384C_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3=CC2=C(C=CC(=C2)N)O3
|
862BE6A581D9EE94_EC39AA46C424978D_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCCNC2CC(OC(C)C2)C
|
EFDC63537E10BB48_62467A8680127236_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C(C)C)(C)N
|
13E91430761DF942_4DC1C2CD7E6E7D4B_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CSC(=N2)C(F)(F)F
|
CBD909983BA6A0CE_DD0116F568373810_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CN=N[N]2C
|
CCC3FC73115394CB_B4C431BF3B49BD4B_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCCOCCN2C(=O)C=CC2=O
|
4C8E27A94A5F4458_84416FE5EA002C64_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NC(=C(C(OC)=O)S2)C
|
7448DC0DCD963864_D2C19D0AC2B83E38_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(CC)C(=O)OC
|
B771B344228AA149_1630E327F684BACF_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CN=C(C(C)(C)C)O2
|
C63B6FF8129FCD85_3F971B81E8D6831D_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NC=C(S2)C(F)(F)F
|
DD81558CEDD737B8_E5C9E8D3CF423BC6_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=CC=C2)N=[N]#N
|
B9BEDC379EBC6C15_EA0E53E259F24F66_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=C(C=C2)Cl)OC
|
443DC2FFC761CF72_49BA77A82F9B7B49_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(CN)CC2CCCC2
|
FBED537AC699A10F_91F9C7A20066278E_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CCC=CC2
|
9941F1AC26AB5B1F_4398BDCA7965718F_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCCNC2=C(OC)C=CC=C2
|
32E358062D644B25_EC4DBE071CF0CE43_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NOC(=C2C(OCC)=O)C
|
6222B671CB60C14F_5F16C6F0A37EC8F8_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CCCN(C)C2=O
|
9B6B4A2E62219D9F_9288B6DD612EF916_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(OC)C=CC(=C2)F
|
A3CBD4F1208BB422_5AA0DA48397E51A5_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=CC(=N2)CN
|
28DEDC26716D115C_59A04CE9EDF2E60E_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCCCCCCCCCC
|
68670A5C1FA9A7B4_854D10A5325791F1_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2=CON=C2
|
8D0FC66FB7754D83_09F772A421DA25EA_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(CNC)(C)C
|
EB80B957083211BB_342939E0001969D0_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NC=N[N]2C
|
60FDDF66F916A5FA_E8AFA5934831872A_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C[NH]C3=C2C=CC=C3
|
80F55D4B63294878_64A9BBF186C7D97B_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCCNCCCC
|
FD281415833D8979_8FC1065601AF5641_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@@H]2C[C@H](OC)CN2
|
7744937E612F98BB_978A0924C205D1E5_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCCN2CCC3=C2C=CC=C3
|
8F1235DD1F3355A6_37E71E98348D4BC5_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@H](C(C)C)NC2=NC=C(C=C2)Br
|
5A699D42E8B30259_A003CEDCEAFDE6FF_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(COC)CCC2
|
1E66EA69FF0798E8_F95F5C61C7D97CED_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NOC(=C2)C3=CC(=CC=C3)F
|
76564F45FED4286E_32A6CC4F97287F1D_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2=C[N](N=N2)C3=C(C=CC=C3)F
|
C8AA0A6983FC8DCD_CE6633FE3E82C155_6031_UN
| 27 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CCC(C)(C)CC2
|
CABBBE2DF18CBCDA_FBA98DBF5BDEC2BF_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CN=C(Cl)S2
|
00315FAF50AB6A65_54E7CB44DD492F8A_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2=CC(=C(N)C=C2)N
|
7C4F3C3D63605162_BE3799D22BF84220_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CCCN(C(C)=O)C2
|
7714F5DD968A4B5F_92AE34FB4F81D821_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(CN)CC2=CC=C(C=C2)OC(F)(F)F
|
4247E7DEC36F0FD9_29FB4A4B649E478B_6031_UN
| 29 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(C)CC2
|
9A1DA455E0A8AE3F_8483C380BFF72981_6031_UN
| 18 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C)(C)CC#C
|
789CFB2C2CB8373A_25D1A83CDBB2B24F_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCCN2CC(C)NCC2
|
F33D0C8DAB681A8D_4FDD011565F950F6_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(NC)CCC(C)C2
|
FAFA0CA02BAB605F_F3FA4E3AADD12875_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=CC(=C2Cl)N
|
578243F9BCC9FFB4_FEFB4B25F26E3C93_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2=C[N](CC(OC)=O)N=N2
|
D45A5F3321617E5C_9D25B8D04CF1E863_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3=NC=C2OCCCC2=C3
|
1AB6B57D25291E8A_D0A57B86A0C91D22_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(CCN(C)CC2)C
|
DB9D519838D05ADF_FE06F757D3C7A639_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCC2=NC=C(C(=C2C)OC)C
|
188C8729A8296234_0C3C1031EAB244C9_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCNC2=NC=CC=C2
|
DCF312C17D7B2C2C_F5FC97AEE343EE91_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C)NC2CCCC2
|
FFE1A4250A1B0830_40DCD7F6B92EBA21_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2(CN)CC2
|
1A6B7BB36E46CAE9_2864AD6B915513C8_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=C(C=C2)SCC#C
|
931FCA5085FBEEBB_B9B4403030CF4745_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(CC2=CC=C(C)C=C2)CN
|
4C28CD8E70DE297B_DF6E09050000881C_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=C(OC(C)C#C)C=C2
|
09B5F6A3DCEDDAEA_69CDDDEAE6E83649_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=CC(=C2)C(C)=O
|
7D40E2895D74020A_D4D9B3736516EC07_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3=CC=C(OC2=CC=C(OC)C=C2)C=C3
|
7D1788106AE65510_F8739D5A2256510D_6031_UN
| 29 |
CC(C)N1N=C(CCC1=O)C(=O)OCCNCC2CC=CCC2
|
D6CCC6205A44EC4B_FA18ED868756DAE6_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCCOC2=C(OCC)N=CC=C2
|
717094DEDBEBF06A_3747DC41F3B46750_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(N)CC2
|
02AF9E1A16C08FF5_440ADBB46313775E_6031_UN
| 18 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C([N](N=C2C)C(F)F)C
|
DB8214BCBFC08E88_EADF9F5BFCA1F75B_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC#CBr
|
E1BD63C387348BB6_1D540D4BBA36E1B6_6031_UN
| 17 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CN=C(C=C2)OC3=CC=CC=C3
|
18F5840A7E625B2C_83F29C2C5AFAD089_6031_UN
| 27 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(CN)CC2=CC(=CC=C2)Br
|
5D1F5E683E054808_E9B8FAEDB4547F2E_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(NC)COC(C)C
|
27BBEF22D2C8DCF0_6D90854FD6F3F42C_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2=C([NH]N=C2C)C
|
364DD8CFB5A75CCA_C6631465CB70C2E5_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2CNC2
|
9AB55C116D459223_07EC6ED362859787_6031_DP
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3(CCN([C@H](C)C2=CC=CC=C2)C3)F
|
1F4FBFC77E96C988_976CBBE2FF0E89A6_6031_UN
| 28 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCN(CC)CC(F)(F)F
|
0665E6A46FFB25E0_105BB9383AEA9F38_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCC(C)NCC2=C(C=CC=C2)Br
|
2B1D55460DD44F1D_8FAB9886A841DA9E_6031_UN
| 27 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3=CC=C([S](C2=CC=C(C)C=C2)(=O)=O)C=C3
|
4C583DBA64705782_10E022A7014085B1_6031_UN
| 30 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@@H](CN)N
|
4E343C68B6BC52C5_5C4C38ACA482FD44_6031_UN
| 18 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(N)CC=C
|
4C280F4454240087_EED4F189F0B7D0DE_6031_UN
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2CCCCN2C3=NC=NC4=C3C=N[N]4C
|
84BDE03DFF81502F_D75AC725341A7676_6031_UN
| 31 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(CC(C)C)CCCN2
|
FB9DF295A3DC2235_FF961749ECC79C8A_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCCOCCCOC
|
4563A7E2F9EB832D_AB89097F31136426_6031_UN
| 21 |
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