smiles
stringlengths 11
172
| product_name
stringlengths 41
41
| heavy_atoms
int64 8
77
|
|---|---|---|
CC(C)N1N=C(CCC1=O)C(=O)OCCSCCCCCCCCCCCC
|
A63484EAEE9575FA_A55D707CB03C2875_6031_UN
| 28 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCC(CCC)C
|
77F07EA61E31E1A9_11048F8808B9A1E0_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=NN=C2C)C
|
767E3C0A2CA84786_9121099FADEC94B2_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2=C(C=CC=C2F)F
|
930956A708B9E7A6_EA497C666D0830D1_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@@H](CC)NC(=O)OCC3C2=C(C=CC=C2)C4=C3C=CC=C4
|
E0CCF62D55BF3A2C_C13A577ECD595862_6031_UN
| 35 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCC2=C[N](CC(OC)=O)N=N2
|
04652D67DDFDF42A_861A62095DC91B47_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C)(N)C2=CC(=CC=C2)C(F)(F)F
|
5BEC0D7FF3EF8667_480B1FD7F760FDB4_6031_UN
| 27 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2NCCN(C)C2
|
7A7CD016F996B347_0B9AB8FCED2FAD40_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@@H]2C[C@H](C)CCN2
|
CD518757BC8278E8_F547712437D6472E_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCC(C)N
|
EA2271FF6357E2CB_3A9BDFB85133432B_6031_DP
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@H](CC(C)C)NC(=O)OCC3C2=C(C=CC=C2)C4=C3C=CC=C4
|
3FDA4865540C0E00_3B022659328A67C7_6031_UN
| 37 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2=CC3=C(C=C2)OCC3
|
0A1720DDE24A3728_4AF18B2A4C5DB8F5_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCC2=CC=CO2
|
8321090F729F8C80_97F3FC80ADF1C496_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCN
|
6A87DA2CD995B58F_FB6176074ADFDFA2_6031_UN
| 17 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NC=CC(=C2)N
|
57BF4FE7B2BD134C_CB32753B0CBFF3E3_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=NO2)C3CCNCC3
|
85461EF0B6D7A9AE_85B834766A5392C2_6031_DP
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NN=C3CCOCC[N]23
|
72C78E76112BC0B3_7D06262EC6FA1875_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCCC(C)C
|
27DCE5ABB2CCAFD9_09433AD89087B122_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCN3C(=O)C2=C(C=CC=C2)C3=O
|
8E3228941BF33325_605785D1AF2B9748_6031_UN
| 27 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=NC=C2)OC
|
4E3BB0A2B0B7449D_E9D7B4E7130F7348_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C(C)C)N=CC=C2
|
8EDBFBB43AD6F94F_F9057DE50A188491_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@@H]2CCCO[C@H]2C3=C[N](C)N=C3
|
56CD37A38B1627D0_67A1EE27AF9D70C4_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CN=CC(=C2)OCC
|
B5017CCD612DCC9A_83072633AC448F26_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(CC)N=CC=C2
|
1752FF653D68A23B_2510336B4C4CC33A_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(C)COC(=O)N2
|
4A183EB6DA679D52_B612F51347C44EE2_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(C(OCC)=O)CC2
|
6FBE0C10F17F3F0B_5A71E00E2655EA33_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=CS2)COC
|
160B3D67C98A8BFA_55BF17EB906F832F_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2C3CCC(C2)CN3
|
0B379DFAB537BF7D_2C09D29719CC6615_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C=C(SCC)C=C2)Br
|
19BFDBFF78D94F67_751D9F7957DF514D_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NC=CC(=C2)Br
|
B5F1C8C4BD5CE476_BB060BCE7405980C_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C(=CC=C2)F)OC(F)F
|
4CDF8383B33FBF31_E21580A071EAF39C_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(COC)CCOCC2
|
B52A866E3963E98A_E80890AFF918DE89_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC#CC2=C(C(=CC=C2)F)F
|
A1C44743CB79D7D2_D83CDFB4CBECE88B_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC#CC2=C(C=CC=C2)Cl
|
2A13FBF316D68C4C_6DB291E1E61CB9BE_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OC2=CCCC3=C2C(=NO3)C
|
AE19BC604CBCBBC4_49B399711A7F6E8F_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3(C(N)C2=CC=NC=C2)CCC3
|
BDD71230A5621433_0E50D509A094B81B_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(CC)COC(CI)C2
|
6657594762EC3E9B_788A4EE2FD803E92_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(OCC)C2CC2
|
8340C45F2FB15341_ED20476E9B0DE293_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCCSCC2=NC=CS2
|
8DFA47D9E4F6D246_67A5775FBF3D3BD1_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CCCCC2(C)C
|
C932DA7891EEDD35_B3F4866F69C9CDCB_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CC2C(C)(C)C
|
60EE75F2F1BB9E43_D1614C4D271731E8_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=C(C=C2)C(F)(C(F)(F)F)C(F)(F)F
|
A6496227E9BA0F13_111FFBC2A507CA43_6031_UN
| 30 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C2=CC=CC=C2)C(F)(F)F
|
DD5FCEAADECA5F53_2FE9821DA2E2DFD9_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2C3CCCCC23
|
BE1D148DA458E115_23186F4554FD4621_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CCN2CC3=CC=CC=C3
|
57A43E5DAAF06333_8E9F0B9D51DE62C7_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCCC2=CC(=CC=C2)Cl
|
152E3C967027A671_A5FA3A8AF4E6D247_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CC(C)C2
|
239CAF4716336735_EE09B6DC41BA4A9F_6031_UN
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2OC2(C)C
|
4B81144812E5417B_36AF305491F1D857_6031_UN
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(OCC)CCOCC2
|
EDB8D74ECE31FCF8_DEF361D5685B562A_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(OCC)CCC2
|
84C1537CD9B232E2_925D86B330416587_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CCCCN(C)C2=O
|
15BE6F8A42F8207F_5124EE9321631614_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@H](N)C=C
|
3850330872BFCA47_E98D71B528424090_6031_UN
| 18 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CCC(C)(C)CN2
|
38618B7397F73826_126067F90B3A9717_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(CCC(C)C)N
|
6D2325B3722D8D48_3D38EE0B3C8BB04A_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@@H]3CC2=C(C=CC=C2)CO3
|
930C2D0D3960CBE4_CB95A29FD65FBA74_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2=C(C)SC(=C2)C
|
6DD9803CD948558F_11B0A250BE11979F_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(C)CCCOC2
|
6719F3310843BB4B_D3583F7EEB44BE7F_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCCN2CCN(CC[S](=O)(=O)O)CC2
|
71BD3F540D68F558_BFACCC1E427FAFFB_6031_UN
| 27 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NN=C(C(C)C)S2
|
AE7230E3D7C256FC_F024E2F6A761C00B_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(N=C(CCCC)[N]2CC3=CC=C(C=C3)C4=C(C=CC=C4)C5=NN=N[NH]5)Cl
|
E4F111801197BED5_554010F9A2208DF9_6031_UN
| 42 |
CC(C)N1N=C(CCC1=O)C(=O)OCCN2CCN(CC2)C(=O)C3=CC=CC=C3
|
7F04C6F9CF2558CA_E37207CFD6A1B056_6031_UN
| 29 |
CC(C)N1N=C(CCC1=O)C(=O)OCCN2CCN(CC2)C3=NN=C(C=C3)Cl
|
9B48B90B9078FAA1_3601B9CF1A8AC23A_6031_UN
| 28 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(CC)NC2CCC(CC2)C(C)(C)C
|
0992E9BDADE32D01_3FA47E16E10784A9_6031_UN
| 28 |
CC(C)N1N=C(CCC1=O)C(=O)OCC#CC2=CC=C(C=C2)[N](=O)=O
|
ED3249BAAA1974C9_9402C3BAE17E5D3F_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3CCC2(CCOCC2)O3
|
922A63EF7081B00A_43E4851FA32BCCD0_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=NC=C2)F
|
F6B7AA7A54315647_9BA7C26E32AAAADF_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(OC)C2=CC=C(C=C2)F
|
5B4AD4D944BE2B27_BECF9FCBFC25EBC7_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=C(C=C2)F)CBr
|
8DBF490652B806D9_389571D4F9A5904F_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CCN2C3CCCCC3
|
4925259618F16B33_97FF33E1A582C238_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=CC(=C2)[N]3C=C(CN)N=N3
|
A18EF29E1C2F50EC_19D8446BC9739877_6031_DP
| 27 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=C(C=C2)F)Cl
|
44DB59DF6AD3C13A_92AA6795D5E6BFC5_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(N)CC3=C(OC2)C=CC=C3
|
B0C7068D3B306163_756754A52C542C5B_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=NC=C2Br)OC
|
A07725E84AB9CA1C_72307C72755D89E0_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C)(N)CC2=CC=C(C=C2)Br
|
B503E097F8B9B075_68151F4CC321E067_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C)(N)CC2=CC=C(C=C2)F
|
434F8472AF2DF1CE_89A32F44D4070D13_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3CCC2(CCOCC2)CN3
|
C68D412BE5462DEE_767E609F2F5385F9_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(CN)CCCC2
|
F3663241F141106A_01CF2CC44FB0DC32_6031_DP
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C=CC=N2)Cl
|
5D6AA71217BEE078_D5D8B591A6D7913F_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C)N=CC(=C2)F
|
A36C98FA471F1811_D753BB44EF271457_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@@H]2CCCN2C(N)=O
|
486DF10135216104_49DBC5E8E7550D7D_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CCC(CN2)(C)C
|
38618B7397F73826_2EC7B457A7CCD3D3_6031_DP
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(N)C2=C(C(=CC=C2)Cl)Cl
|
C0CB03ECB82F7ACC_2D1CE0405AF576DD_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3=N[N]2C=C(C=NC2=N3)Br
|
D022BDB625C2517A_822EA161B2B5EED3_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@H](CC)N
|
2C8A4938FA815FD8_C18B7625DB73D8F9_6031_DP
| 18 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(CCN)(C)C
|
1854640A33BC88BE_B5BB4CFC350089F9_6031_DP
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2=CC3=C(C=C2)CCC3
|
4305B785A8179C36_379CFCAA60F3098D_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(N)C=CC=C2I
|
9A74C3D155220C9B_6D744494FCA22D09_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2[C@@H]3COC[C@H]23
|
FB69CD45EBB20EEF_103D29C0E42CBB85_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=CC(=C2C)OC
|
05B7BC67EE646688_75D7BE04EFDA49AE_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CN=C3C=CC(=C[N]23)F
|
4C3E50F0A776F790_4F8F4B104B63F5EE_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@@H]2[C@H](C)CCCN2
|
30BF7B363B963D0E_8B67DE5FD68255C4_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NC(=NO2)C(F)F
|
30FE12E51DC8DED4_21C7D56C0C077D9D_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NN=C(S2)C(F)(F)F
|
B65AA1AA4F23A2D1_6573F8E63AB04EC0_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC23CC(C2)CO3
|
4EF61EDA42EB80AF_CE2D5C5850CE5614_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCC2=CC3=C(C=C2)OCCO3
|
A8BA101CDC8706AA_3391060FF876D7F9_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C=CN=C2)Cl
|
E65962736899D6E5_F6BE6C907854A76B_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@H]2C[C@@H](C)NCC2
|
65A6C602BF3FC172_6370AD71CE0C0E18_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC#CC2=CC=CC=C2
|
9130C890D07DB5CD_0F85608F49479216_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CN=C(O2)C3CC3
|
7D811EB3FC06501C_DAF8AED283703A68_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2COC2
|
0B998CC2511C9338_2C71268F89DED7BA_6031_UN
| 18 |
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