smiles
stringlengths 11
172
| product_name
stringlengths 41
41
| heavy_atoms
int64 8
77
|
|---|---|---|
CC(C)N1N=C(CCC1=O)C(=O)OCC3=CC(=C2OCOC2=C3)Cl
|
D59D68C5D9995B18_E921CFF7D02865EE_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C[N](N=C2C3=CC=CC(=C3)OC)CC4=CC=CC=C4
|
BA3AAA99610C9612_D6971D1F0EF6D92C_6031_UN
| 34 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3=NC2=C(C=CC=C2)S3
|
78EFD678D3B678B0_4AA5229D3AA2E8BF_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(Cl)N=C3C=CC=C[N]23
|
AD23286972365094_1CEEF905A8DD615B_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2=CC=C(C=C2)F
|
9B56E7378660F5A4_9B1E70066F4B7CDA_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCCNC2=NC=CC=C2
|
1CBE495DCF9435CE_CA08DF6368D6BD33_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NC4=C([N]2CC3=CC=C(C)C=C3)C=CC=C4
|
1756DBFB44A9CA06_BE2F567E7C5E946C_6031_UN
| 31 |
CC(C)N1N=C(CCC1=O)C(=O)OCC[N]2N=C(C)C=C2C
|
EB820261B0B98A85_89B80F4ADA5C3471_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C(OC)=O)CC2=CC=CC=C2
|
8DC7F2EF1533DF7F_14DF171ECEC9211E_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC[N]3N=C(C2=C(C)C=CC=C2)C=C3N
|
96E64632F65E491C_EB9E2E3984C695EF_6031_UN
| 28 |
CC(C)N1N=C(CCC1=O)C(=O)OCCOC2=C(OC)C=C(C=C2)CN
|
77C7FCE65436C02E_DE9D86C94C2BA8E8_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCCOC2=C(OC)C=CC(=C2)N
|
88DFCE2D54C78245_54714E5ED5A18BC5_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CCC(N)CC2
|
078EBB07789AA1AF_39A9318219648511_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCCNCC2=C(OC)C=CC=C2
|
4C9D85ADB4AF4519_FBF47B4F3651FDF1_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCCNC2=CN=C(OC)C=C2
|
33378639C3884D49_2AB993841929796E_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC[N]3N=C(C2=CC=CC(=C2)OC)C=C3N
|
D1496574A4C77EC0_8E7B8EBB3C54AA90_6031_UN
| 29 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C[N](N=C2)CC3=CC=CC=C3
|
FADE3A391FEE49A7_C1D940E1057D30AD_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C[N](N=C2)C3=CC=CC=C3
|
52DF3B4F9A17E924_F801554B0F7CF2B7_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3=CC2=C([N](C)N=N2)C=C3
|
42D81F87310F0EEA_10011CD91B608570_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3=NC2=C(C=CC=C2)[N]3C(F)F
|
281F7489D1AD3856_0435064E25A0FC92_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CSC(=N2)C3=CC=C(OCC)C=C3
|
EE8466C1BDD96BE2_EE43C1950FCFA785_6031_UN
| 28 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3=CC(=O)N2C=CSC2=N3
|
F81FC7468B03596E_FEAAA7550D386B01_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC34CC2CC(CC(C2)C3)C4
|
468586621DD282E2_65A0BDD878A93BE0_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC3=CC2=C(C=CC(=C2)Br)O3
|
09D46BDC40F26009_16B419869C95FD9C_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CCC(CCCC)CC2
|
571AF0FFA6772730_DFCDFBF93EB60B7D_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NC3=C([N]2CCCCC)C=CC=C3
|
18F9B4DE5BBE6F37_2CD6462ADF67363D_6031_UN
| 28 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3=NC2=C(C=CC=C2)[N]3CC4=CC=CC=C4
|
1BBF7801718F017A_C115DD6B190135DE_6031_UN
| 30 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CN=C(N)C=C2
|
37F4B30F09A54DF1_7067C584A0F9C27D_6031_DP
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=NC=C2)Cl
|
5BF44DBA06414947_AC248F7842D4DA11_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(N)CCCCC2
|
37DF8241EA4ABBB9_DF73ADCADE2A0AC7_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NC=C[N]2CC
|
1CB4092F9B67D422_1238A4632D353FAD_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C[NH]C3=C2C=C(C=C3)Br
|
01CB439DAA081A58_0777E813AB7197FF_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3=NC2=C(C=CC=C2)[N]3CC4=C(C=CC=C4)F
|
93FFF9AE8CFFEF31_1C07350432358C9E_6031_UN
| 31 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3=NC2=C(C=CC(=C2)C)[NH]3
|
92713331DE151458_C76865C45BA12BB3_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCC3=C(C(OCC)=O)[N]2N=CC(=C2N=C3)C#N
|
C2C2E2F4EFC7E805_B42188E00314A92C_6031_UN
| 32 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCC3=C(C(OCC)=O)[N]2N=C(C=C2N=C3)C
|
0C55241310FE4705_C0780B5FB573721D_6031_UN
| 31 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCNCCCCCCC
|
BB08D1E889943449_8450FF9ABDB49118_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=C(C=C2)N3CCCC3
|
4FFCA8B1178C7F11_DFC2CD2B84978D24_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3=NC2=C(C=CC=C2)[N]3CC4=CC=C(C=C4)Cl
|
B997453CDE45233F_10C2C1D7EA11DADC_6031_UN
| 31 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NC3=C([N]2C)C=CC=C3
|
A25B0A92DDE83703_E1990FE55FAC81F7_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NC3=C([N]2CC)C=CC=C3
|
3D4798D0CBFDD340_2398EF5D68B1699C_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NC3=C([N]2CCC)C=CC=C3
|
3D30507F68287BF0_8057C1E94B80AAC5_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CSC(=N2)CN(C)C
|
0E16105B5284F577_FC4F987940CCEC72_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCCOC2CCCCC2
|
69127D1F5F0ED2B3_4826F662C299D5CA_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCOC2CCCC2
|
8BB2638A5A63976A_AF4A115BF571806F_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCOC2CCCCC2
|
EFD5B5FF5C4AAA01_B4C70B38EC61E722_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCCNCCCCCC
|
298A21C11176E54E_93C95E6C972B1B38_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C)CN
|
ED4BD07C109507D0_FB6368CCE51F616C_6031_UN
| 18 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=C(OC(C)C)C=C2
|
70CA316B0F5F41FF_F52BB13F59026A0E_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2=NC=CN=C2
|
F3C09FD2EE3017CC_FFFE2CAC066E105C_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NC3=C([N]2CCC(C)C)C=CC=C3
|
A175E89C00E55EE1_321CFAD35E5F531C_6031_UN
| 28 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC(OC)=O
|
DC839ACB33B3D086_6909A34822210B84_6031_UN
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CCNCC2
|
2D6C0FA6C2962A8A_B51424713EFF4883_6031_DP
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CCN(C)CC2
|
4982469156FD4B03_42FA676FB599BE6B_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCC3=NC2=C(C=CC=C2)S3
|
DD4CB09D41844F87_865FD7AAF7220EDC_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCCOCCC(C)C
|
C46A502A96FE0D57_3F80CDBB00A17150_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCC3=C(C(OCC)=O)[N]2N=C(N=C2N=C3)C(=O)OC
|
A90EE7E999AE8152_D50B1317B6ED1B38_6031_UN
| 34 |
CC(C)N1N=C(CCC1=O)C(=O)OCC[N]2N=CC3=C2CCCC3N
|
A1CB1D5EF1BFC059_1ECFE7B3718EE123_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NC(=CS2)C3=CC=CC=C3
|
BB40CC821AA882AF_D1992D94623FD4A0_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCCN2CCOC2=O
|
42AF5F86E2D16828_57E78CF15FC9F453_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCCN3C(=O)NC2=C(C=CC=C2)C3=O
|
5F92C19AA317FB7F_2D3422817AB7F209_6031_UN
| 27 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NC=C[N]2C=C
|
EFB42C1FD2E91E44_7A175C0DF7BF86CF_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCOC
|
CC31F5CC8E247665_A0021CFFC460CDF4_6031_UN
| 18 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CCCOC2
|
A33F4336D428E772_54499A6BBD3BE0D4_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC[N]2N=C(C)C(=C2)CCCN
|
89FE7D5E60546F54_E1790569765BED49_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCCN(C)C2=CN=C(C=C2)N
|
8A3F2433A44DAF77_F4565A81ADD5DD02_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(CN(C)C)C=CC=C2
|
424DEC6B982038FB_6BDAB761D47DB9B9_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC[N]2C=NC=N2
|
C6F2F9D0189C7291_431113DA2E95A61E_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC[N]2C=CC=N2
|
DFC2424F8BA730F1_429A41A0D63DBC1B_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC(OCC)=O
|
7C1413427BDE973C_AD4C4778497312EE_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCCN2C=CC=CC2=O
|
BABDA3C40018F6C8_E2CC0076D391A8BD_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(N)CCC3=C2C=CC=C3
|
E77697BE277D82DE_13BEC3362D28992F_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(CC)(C)N
|
9E435A04BDE2453C_05FFD81D610E73A1_6031_UN
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=C(N)N=C2)Cl
|
E4335C30C223063A_C96D8913CDA33C96_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCCOC2=C(N)C=CC(=C2)F
|
174D0EB1739C188E_269D6FE5C256ECB3_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC[N]2C=C(N)C=N2
|
B0FB54E237AC7212_7B91BC55AA0B2356_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(OC)C=CC(=C2)N
|
447825CD098A0550_91773D238523E35B_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=COC(=N2)C3=CC=CC=C3
|
4ADC9E4F58DB2F1F_0B54395E73A026BA_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCCNCC2=C(C=CC=C2)Br
|
6FCB9161918B1DF4_DDC624E9A7F5EDB9_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC(N(C)C)=O
|
7D0C8040AD3C89A6_724117C57B705463_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCNCC2=CC(=C(C=C2)Cl)Cl
|
A6381817F513A12C_D75D933D16787C47_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCC2=CC=C(OC(C)C)C=C2
|
1445E6BE5A957C00_45FE3CAA86FA1A35_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCOC2=C(C=CC=C2)Cl
|
E37436F23FF0EC7F_5F113139088753F5_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCOCCCN2CCCCC2
|
4CEF0F9CC24DD57B_2C6AE7D9C3B9C639_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=C(OCCC)C=C2
|
EFA9CCF16E216AFD_AA52DF012F31EAF3_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCOCC(F)(F)F
|
D23E8D566F129DFE_310A8628C598EEA4_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCCOC2=CC(=C(C=C2)[N](=O)=O)C(F)(F)F
|
7476A4BDB7004544_E82F05A2E0840095_6031_UN
| 29 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(N)C2=C(C=CC(=C2)F)F
|
665259B3FA13C686_F64942C321BA81E4_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=C(N(CC)CC)C=C2
|
13E301171ABCBFBC_58AFBBBE44F0DF47_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C[NH]C3=CC=CC(=C23)C
|
DE8F46CBFB915AF5_9FC19072AF92AA2D_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CN=C(C)S2
|
5CE17968402FBB77_80E5AEB20E60AC6D_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3CCCN(CC2=CC=CC=C2)C3
|
B65946BBA12FF0C6_284DC0726E122FD8_6031_UN
| 27 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(OC)C=CC(=C2)C(=O)C
|
15DD9C215FA1DBC5_9C3BA33163525BD9_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(N(CC)CC)C=CC=C2
|
1FFD82A416C0B076_20D851AE792183FE_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C=CC=C2)N3CCCCC3
|
2A60A780A0538CD9_43F7C65219F222BC_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3CCN(CC2=CC=CC=C2)C3
|
364F5171013A7284_65F6ABF04DD33D75_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CCCN2
|
FF3DEC3999E8610C_3E330F8BFEEB8B27_6031_UN
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(N=C(C)C=C2Cl)Cl
|
4CB35463BD371A88_9C00FDEF21779B75_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CCN(C(OCC(C)C)=O)CC2
|
A745FC9EC6648C4D_8A7E8D1680786E3F_6031_UN
| 27 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CCNC2
|
9D1EF758209B8B83_FE8A0E5A753CC32A_6031_DP
| 19 |
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