smiles
stringlengths 11
172
| product_name
stringlengths 41
41
| heavy_atoms
int64 8
77
|
|---|---|---|
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CN=C(N)C=N2
|
5397AF8730CA9CCE_C8706872669A9E55_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(C)CCCO2
|
64066B4D8CB99939_C54A2521FD576617_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CCCCS2
|
8F633949965A3CED_C3E0DF49CEE2AB78_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CC23CCOCC3
|
B3772409044A6013_840B13D38F3856F7_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCCC2=CC(=CC=C2)Br
|
EEEB9206A36A8818_7B80DFFC095023A7_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3CCC2=NN=C(C)[N]2C3
|
57605A4592042C22_5145E2DCF8C84881_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2CNCCC2
|
8DF4C221B57BEAE0_0E0735189E9FED6B_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C)(C)C2OCC(C)(C)CO2
|
0FAC0998F2F582B0_EFC7E09482A9C241_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(CCSC)N
|
7F0040066383FDDF_3C8D572E08854549_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCCN2CC(OC(C)C2)C
|
241661E5D51AA115_0BC401CE027F682E_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@@H]2CCCN2
|
F762D5505C45B5F5_5CC080CA292D3200_6031_UN
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2=NC=C[N]2C
|
4451D547627ED224_603339358A7C0B57_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC[S](C)(=O)=O
|
E594F8DC10011473_097FEB9812173A67_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2OCC(C)NC2
|
3E1B63B05169DDAA_965102ADB949B8AC_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCCN(C(CCCC)=O)CC
|
F0A9D82D710387EB_0C5FB5C007DBD5C6_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3CCN(C2=C(N)C=C(C=C2)Cl)CC3
|
C62F28E6B6A0A2EA_8689A7AE7533131A_6031_UN
| 28 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2=CC3=C(C=C2)OCCO3
|
164FA745258B97CD_10F96307501CC9B2_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2=CC(=C(C=C2)F)F
|
F7B49170525DA4E0_96B53A5E7E0883BD_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCC2=C[NH]C3=C2C=CC=C3
|
6A7152EF1EB2EEAD_07DB6446A16268FA_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=N[N]2C)C
|
084A4F0D4BA35B84_6BB49F8D8D814627_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NC(=C([NH]2)C)C
|
57A2D7B51F6B445F_E6D7A9720485F59E_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCNCC2=CC=CC=C2
|
4B2B9D377F058165_327B8067807B5A83_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCC[S](C)(=O)=O
|
C5D3A28703E58E43_FA36FD980335C0E4_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NN=C[N]2C
|
6C6313E010E56E3D_C7A90EE83A7D6DCE_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(N)N=CN=C2
|
BCDCD2F3E191B9AC_37975B699704A80F_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CCCC[S]2(=O)=O
|
8010BFC545D4504F_1D33D7020D546FC1_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NN=C([N]2CCC)S
|
428C31D91D8425FD_4BE408A8420FA0D3_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C[N](N=N2)C3=C(C=CC=C3)Cl
|
BA14B16E26684052_F37C80E0E2B9AD5B_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=N[NH]C(=C2)C3=CC=CC=C3
|
A3300D13C71769BA_4B9E2FCD55232B30_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NN=C[N]2CCC
|
0D2CCAD2DA6F24C3_BA3EA5A84103A9F7_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(OC)C
|
611F5532ABB1B7E8_DB704317F6FFA5D0_6031_UN
| 18 |
CC(C)N1N=C(CCC1=O)C(=O)OCC4(CN3C(=O)C2=C(C=CC=C2)C3=O)CCCC4
|
630242F2C52CECF2_E5A4CD66F8E00AE0_6031_UN
| 31 |
CC(C)N1N=C(CCC1=O)C(=O)OCCOCCCCCC
|
6749124FCFE1EECB_04BA8FA3D0DAF26B_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCNCC2=CN=CC=C2
|
79B8D52BE9223217_FAAB093EB4F233B4_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=CC(=N2)C
|
BA9EF21FAA2F835D_F8B51A03A9787391_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(CC(CC)N)C
|
E98FCEC4B15BF52E_F6BB3EEC1AE8D37A_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3=CC2=C(C)C=CC=C2[NH]3
|
4C4B11CE91253679_7029B631606E25CA_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(N)CCNCC2
|
AD47C8F544AEA741_B00937003625690B_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCCSCC2=CC(=NC=C2)N
|
9E3CC5FF40C848E4_D598BFD732A143EC_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=CC3=NC=C[N]23
|
D8241E87020A2D00_B704CA20EB9F10F8_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C)C#N
|
EE212830CD294A51_39CFAC5FA5B46190_6031_UN
| 18 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CCN(C)C2
|
B6645756CDB27750_257E41FF091181B8_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCNCC2=CC(=CC=C2)Cl
|
8DFAEFFD5D569550_D000DFF4CD5826B1_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C)(C)CN
|
C0027C488DAB3483_DB627B266E7572CD_6031_UN
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(CC(C)(C)C)N
|
3E2BA2182981DCF8_EF85FBAC34E4528A_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(CCC2)NCC3=CC=CC=C3
|
4C69DB64DE970A00_E743AC5AADAB5E0F_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2=C([N](N=C2C)C)C
|
EF42372AA04EBE4C_F6AAA79CAF7AA361_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C)(C)C(CN)C2=CC=CC=C2
|
332A560889AFAC7F_54AD68767987DAC7_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CCCCN2CC
|
C3B3B942A0050D07_85BCC2D131692507_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC[N]2N=C(C)C(=C2N)C
|
D754C7D98C60660C_67F84E8E55A14CE2_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=C(C=C2)F)OC
|
9122BD1B3A673DD8_7A5D2A687629A463_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C(=CC=C2)F)I
|
535C392D291827B9_25643E52F7F18079_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(N)(C)C
|
77CF451D82A1E235_53987B5FADAB4F5E_6031_DP
| 18 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCNC2=C(N)N(C(NC2=O)=O)CC3=CC=CC=C3
|
9369BC8778FF296D_7EFD31BBBA59048D_6031_UN
| 33 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C[N](N=C2C3=CC=C(OC)C=C3)C4=CC=CC=C4
|
0F14AA0D98CA852C_E66C6CCC2C0268CA_6031_UN
| 33 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3=NC2=C(C(NC(N2CCCC)=O)=O)[N]3CCC
|
E77D38349B75049A_D0E1D8452016995C_6031_UN
| 32 |
CC(C)N1N=C(CCC1=O)C(=O)OCCNC2=C(N)C=CC=C2
|
7F092EB96ED18124_45FD25C8D8BBC05A_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CCCN(C)C2
|
5FAB3C08473FC18A_55951EF9736CE613_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=C(C=C2)OC(F)F
|
121F538880F564E2_ECCA299707DBB477_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC=CC2=CC=CC=C2
|
7A18B10DB232E9CF_61849FF7445A5C0B_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCCCCCCCCC
|
02E1BDB86D163D56_65C54086C95DFB7B_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=C(OCCC)C=C2)OC
|
63EEA1DA7DAC9817_837AAB8B5DC05DF5_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C[N](N=C2C3=CC=CC=C3)C4=CC=CC=C4
|
F0CC8C5F62124E12_CF59B9C235250FE4_6031_UN
| 31 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3=CC(=C2OCOC2=C3)Br
|
A048A7FA5BA3B981_18151E87A1144C07_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NC(=NO2)C3=CSC=C3
|
D2A5AD40CD48A08E_33A01E48033575B8_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3CCN(C2=CN=C(N)C=C2)CC3
|
4AB24954B7EF4EA9_3EC01A3F2540D8E4_6031_UN
| 27 |
CC(C)N1N=C(CCC1=O)C(=O)OCCNCCC2=CC=CC=C2
|
DEF4AF507786ED94_0EE25BF6272D773F_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCCN(C)CC(F)(F)F
|
7283CC7EA0F31114_D918862892EAFE5B_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCCN(C(OCC)=O)C
|
1A99CFE9DF8D31BF_7D713797973EE5ED_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCCNC2=C(C(C)C)C=CC=C2C(C)C
|
64B451F05EB604E6_E3A3C7B08B818CCB_6031_UN
| 28 |
CC(C)N1N=C(CCC1=O)C(=O)OCC[N]2N=C(C=C2N)C3=CC=C(C=C3)Cl
|
0B2596C070BC3A6A_58FEF76EAC80A038_6031_UN
| 28 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC(N)C2=CC=C(C=C2)F
|
BDD3B5E95E7330EC_0084A4CAC33D6098_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCN2C=CC=CC2=O
|
19288314ACDE4A16_51DDB36E2E9ED92C_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CCCC(C)(C)C2
|
E2A146E60751E8E5_751446525B3D278F_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(CC)(C)CN
|
C8EF41AB69542BBA_F17416F8E67454A6_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C)C=C(C=C2)C#N
|
CE0771BD3E71EEAD_3BDF85EAEC3D2201_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CCN(C(C(CC(C)C)N)=O)CC2
|
F13DF3617D421D98_F3431C51BF9075B7_6031_UN
| 28 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(CN)CCOCC2
|
BBB820F173BF832E_1FE0693D5A9DBFA2_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CCCC3=C2C=CC=C3
|
6F8AA561EEDB2775_CD8EF49C86D9B94E_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCCN(C)[S](=O)(=O)N2CCOCC2
|
DAB6EBC494DF30B6_83512B21AF090F98_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(OCCOC)N=CC=C2
|
D92594E1F810E8AE_A416543AAFB58804_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC[N]2N=C(C=C2N)C4=CC3=C(C=CC=C3)O4
|
A328870D0D16257A_97DC1E03AED357E8_6031_UN
| 30 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NN=C(OC)C=C2
|
A4053C8B4A38BF4E_B7B1CBBA4D571AAF_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC[N]3C2=C(C=C(N)C=C2)C=C3
|
94B6EF41B09DEA05_801E948F55A9A8F3_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCCNCC2=CSC=C2
|
E21A24CCBF38B370_BC2A11B6E158F504_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CN=C(O2)C3=CC=CO3
|
B20C05ADC9E33EF8_ACDEC47393A548EC_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CCCN(C2)C3=NC=NC(=C3)Cl
|
56DB405BF8921C87_3C5E2F9EFB27B88A_6031_UN
| 27 |
CC(C)N1N=C(CCC1=O)C(=O)OCCN[S](=O)(=O)N2CCOCC2
|
D81879839A045C05_1907058A206952B7_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(N)C2=CC(=CC=C2)F
|
F10CA06F1F847459_91F2FE2B745E292F_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3=NN=C(C2=CC=CC(=C2)C)O3
|
1D65F6249D96E79B_5B804C301CB2175E_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCCN2CCC(CNC)CC2
|
F16A8E5994CE6344_48B10EA1CFE668B9_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(N)C(=CC=C2)F
|
9790719D466FFB0D_02039273404481F6_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CN=C(C=C2)OC3CCOCC3
|
50DC74E40F391CD9_B543E96E3254E8F5_6031_UN
| 27 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(C)CCCC2
|
4E8A49440075D704_C67EC3A740E2DF44_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCC(N(C)C)=O
|
280CA3E05FBC0284_DBB2A208E759837D_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CSC(=N2)NC3=C(C)C=CC=C3
|
4C2D08B8C7DFDC67_50FA54456EF7B789_6031_UN
| 27 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3CC2=C(C=CC(=C2)Br)O3
|
FE2142DD0E08F46D_D958163B9704CD38_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCCN(C)C2=CC=C(C=C2)[N](=O)=O
|
C18B2595C41D06CE_650FA335B629D55A_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC(N)=N
|
4589315665ED35BE_04DA0B203D2B8C71_6031_UN
| 18 |
CC(C)N1N=C(CCC1=O)C(=O)OCCNC2=NC3=C([N]2CCC)C=CC=C3
|
4A39DA6AC78A5744_DC977F0D4520768D_6031_UN
| 28 |
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