smiles
stringlengths 11
172
| product_name
stringlengths 41
41
| heavy_atoms
int64 8
77
|
|---|---|---|
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NOC(=C2)CO
|
9C0D2C3A9E422758_B6FDC9DD9BCA0E83_6031_DP
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCC2=CN=C(C)C=C2
|
CEE99C84EE975144_6CB772F2E3752538_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(COC)C
|
0FEEE52A087920C3_1809EA35E3FB0FE5_6031_UN
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(C)CCOCC2
|
523564E826DCBDAA_989B8B44AE456D5A_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NC(=NO2)C3=CC=C(C=C3)F
|
D09DEB764F53F42D_C652D5490872FFAD_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCC(C)(C)N
|
1A048124BDDDF3A7_051AFECC4164617B_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(=C)CBr
|
EF20704772281048_D5AAC669260EBF60_6031_UN
| 18 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(OC)C(=CC=C2)Br
|
3DC9DCB53B0F79FB_F7A6931F095E5E9B_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CC2C(C)C
|
88BF236571816C6F_DBB9E291ED8117C0_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(F)(F)F
|
8C7A8E07C6E50355_B2BF57D6425380FA_6031_UN
| 18 |
CC(C)N1N=C(CCC1=O)C(=O)OCCOCC(F)F
|
775C508ACE92E0FD_71087A7746405A5C_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@@H]2CCCN2
|
F762D5505C45B5F5_BE35D75E96F78314_6031_DP
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCCN(C)C(=O)C2=NC=CC(=C2)N
|
6CE5E897AF9FCB3E_5C5D2672EBE2AB53_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3=C[N](CC2=CC=CC=C2)N=N3
|
3C49FF6609F3DACC_5F8A5E3CBAEACCFD_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CC2(CC)C
|
5021D1C2A3E299CB_E578B7BE8042D149_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCC2=C(C)C=CN=C2
|
54EAEB3E0EE6C774_E0A09D97F0736B6F_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CC2(C(C)C)C
|
8F48D9BFBB7FC92B_6C23B3DFE32601D0_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=C(C=C2)C3=CC=CC=C3
|
62069BA031137B24_0FA3C688494F1CDA_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=C(OC(C)C)C=C2)Cl
|
5B58C0ECB62607B0_1C744BD8A685F003_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2=NN=C([N]2C)S
|
DC562118F7AE3834_7CD1257DA66658FE_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2=CN=C[N]2C
|
8E5BDCCBB911DBE1_07BAC1533184B7FE_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C=C(C=C2)Cl)Br
|
9F90FBB2E893B81C_59E08EB6433045AF_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(N)C2=CSC=C2
|
CEA9A6B3F7E893FE_7E6AC1A605CFC1FE_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCCNC2=NC(=CN=C2)Cl
|
9667CDD8A863ADEB_16A5551BC0B46C92_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@H](N)C(F)(F)F
|
A721D2DEE3860D94_1979F3B79F497FAD_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC3=C(N=C2)C(=CC=C3)F
|
6D64B1FAE39D5757_2D47257696AA5949_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCCNCC2CCCCC2
|
16EF0F1B77ED2895_F2C91B5E5D1853FE_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCCN2CCNCC2C
|
2F1BE911527B246F_E516F8618680FC60_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCCN(C)C2=CC=C(C=C2)N
|
8DA8715CA2C0018F_20275862E329A4CE_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(CN)CCCC2
|
F3663241F141106A_20BECB95513D49FA_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCC2CC3CCC2C3
|
BC159F0F3E50000B_03C0063A73044487_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCCC2=CC(=CC=C2)C(F)(F)F
|
F6249D4F2E3353A4_A87B383099D82165_6031_UN
| 27 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(CC=CC)N
|
7D7886B60D0CA579_2001136BE8EB4E84_6031_DP
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2=NN=C[N]2C
|
FD299F8837709ECA_262CBBFB6C28870A_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CSC(=N2)CN
|
1C5D3D9143DC5A8E_F9B6DB2EBD72457A_6031_DP
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CCN2
|
3DC17D1FC75415F3_E304357C30968FF8_6031_DP
| 18 |
CC(C)N1N=C(CCC1=O)C(=O)OC2=COC(=CC2=O)C
|
A1A0880C6CE8F407_05398805696A17D1_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCCOCC2CC2
|
76455A4879499CA9_4750ED6B9EBC9B24_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C=C(C)C=C2)C
|
7F04B640DB0AA306_0BE2884297BCDE84_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCCSC(F)(F)F
|
5903FD5F9497B0DD_B812F526C9FAAD4F_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCCOC2CCCCC2CC
|
AE41552FD557B160_D30DF8E12DA4C084_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(CC(C)C)N
|
17BDE40EEA8D5E92_626B31A850BB111E_6031_DP
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(F)CC2
|
321562FA09367D58_B07D25C6728EA7F5_6031_UN
| 18 |
CC(C)N1N=C(CCC1=O)C(=O)OCCN2C(C(N)CCC2)=O
|
BA152FF93B6655AC_D7B0F46A250DD8BC_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCCCCCCCCCCCCC
|
FFEA74D4FDFC8257_978B5843CCEE16F7_6031_UN
| 28 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(CN)CC2=CC(=C(C=C2)F)F
|
2F91F00D4E079F6C_D1EE5A2F8714D4F0_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(OCC)C=CC=C2
|
C71DA2EF9A856F07_54F475A575A0EBD4_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(CCCN(C)C2)C
|
F2A1DB98290897E4_4AFE02C18F2E2523_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC[N]2C=CN=C2C
|
A5A5009426B6835D_3BFE6996347391E1_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2NCC(C2)(F)F
|
536A50BEA68DCF97_F4B0014BC6DCF506_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCCNOC
|
0C9BE9FF99BD2602_B135B00F9BE50D08_6031_UN
| 18 |
CC(C)N1N=C(CCC1=O)C(=O)OCCSCCCC2=CC=CC=C2
|
F5C0C29E08A1576B_E55C7446B5C5F035_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCCNCC
|
727011DFD64819C8_8903EBBC01B000A7_6031_UN
| 18 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCC2=CN=CC(=C2)OCC
|
CE58EB15C13BE676_881FD8B247261E0B_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@H]2CNC(=O)O2
|
6B0A5CEA5A1E6D18_ECCC76E74AA527B7_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C)OC3=C2C=CC=C3
|
C0B526E889A5C21B_4E0C508A4C49D7C6_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCCOC2=NC(=CC=C2)Cl
|
C6270CB75BF302DA_EE86DE1337CBC01E_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCC2=CN=CC(=C2)OC
|
648108F1AEC447CD_84254A5CCCD9D544_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CCCC2
|
B007232333F9C884_A955D23E04925C32_6031_UN
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC(C)C2CCNCC2
|
00509DDAD3F8A364_B267DFF331EBD9AB_6031_DP
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NC(=NC=C2)Cl
|
0E4E6097AB7D6A35_EAE910E635AF572A_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CCCCNC2
|
BB2BBA3563FC0A72_FAC124BCBB97EE1A_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CN(CC)C2
|
1526A56579F3EBB8_E55043E46C2596E7_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(CCC2)C#N
|
5265740484B40525_0FE7E018EB924AA1_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NC(=CC=C2)C#C
|
58AB0966A12F7B16_0CDB1E25BE2A30F0_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3(N)CCN(CC2=CC=CC=C2)CC3
|
1F4C2F3213159BCE_CB8CB4F4EDF5308C_6031_UN
| 28 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(N)C2=CC=C(C=C2)F
|
D20D6B5807AD8342_9996B57A032ED4FF_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCCNCC#C
|
159EFE1E3B4BF046_7F468DDD8718F0C0_6031_UN
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC(NCC2=CC=C(OC)C=C2)C3=CC=CO3
|
407335FCEE2CC3EB_6A62B1405EAD495E_6031_UN
| 31 |
CC(C)N1N=C(CCC1=O)C(=O)OCCN2CCC(NC)CC2
|
E58685DFD88547E5_6592BC63BA462F9C_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CN(CC(C)(C)O2)CC3=CC=CC=C3
|
69FA31A845D5C44A_82B2E1CEA27C9005_6031_UN
| 29 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCC2=C(C=C(OC)C=C2)C
|
47AFC7F1DE20F394_F406E4BBAA23602C_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(N)CCCC2
|
90E197740291AB81_A2BD98FCB4FEA46F_6031_DP
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C(OC)=O)(C)C2=CC=CC=C2
|
2088B456FCDA5F24_33BB1ADE1D8F93C1_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(CC)NC(C)C2=C(C=CC=C2)Br
|
33B506D9235425C4_CD103112BDBAF683_6031_UN
| 27 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CNCC(OCCOC)C2
|
806B676491C68127_4F8121D0C25F503B_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCCN2C(NC(C)(C)C2=O)=O
|
ED40B216BDDF15EF_33B3CAE245A1CA8E_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(Br)[N](=O)=O
|
AFF1FE719D474A90_374881D43C642F62_6031_UN
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCN2CCCNCC2
|
5BD6032FE33653C4_BDBD39BC8B21F2D2_6031_DP
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@H]2CC[C@H](N)CC2
|
FD87DC4B9C25382D_7F43BAC10EA0E9A8_6031_DP
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
|
53E3B6EC93B4D19B_82F57270F25F117B_6031_UN
| 33 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C)NC2CCCC2[S](=O)(=O)C
|
B7638F7479663B70_CF1C35ECA6656F00_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(OC(C)C)C=CC=C2
|
697496EAB9FFB597_8E1EC2D915161BB4_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2CCCC2N
|
BA4405D46C9C2960_816BDBD19EE29A5D_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(CC)CNCCC2
|
854BCB487424C768_85B9B7217203E08B_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C=CC=C2Cl)N3CCCC3
|
E2FFFD505E1D8C11_677B46C4B450DD15_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC[N+](CCCCCCCCCCCCCCCC)(C)C
|
771636046C0C46B0_E7C5F9A05E4D40C9_6031_UN
| 34 |
CC(C)N1N=C(CCC1=O)C(=O)OCC[N]2C=C(C=N2)[N](=O)=O
|
B9CE41F7A1D00E16_471564DDA6FC64CC_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@@H]2CCCNC2
|
7157097A38B5F21C_210416E1D68D50DE_6031_DP
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(CC)(C)C=C
|
C258FB59F8145B66_C0E3969A3F3B0589_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCCNC2CCOCC2
|
64DAEB64D2E142D5_928832DEE6E60964_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=C(C)C=C2)Br
|
37B7BF5CDAE5B287_4AD310AAE192E24E_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCC2=NC=C[N]2C
|
A786EE2C64FC6F65_3198067E2FB57FF8_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(CC(OCC)C2(C)C)N
|
913A165FDF78B2C9_EEDC51039258D6A9_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NC(=CS2)C(F)(F)F
|
0448463208690DF2_2AC563F7CE6D465C_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3=C2C=CC=NC2=CC=C3
|
6FFDE07F604A633F_9CC368548B3963E5_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=CC(=C2)NC
|
ABB50467B3FE1000_0DEE5DE3F1C335CE_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2OCCNC2
|
7EA83AD5D330D005_DEEEA001F653F2A2_6031_DP
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C=C(C=C2)C#N)Cl
|
B5CA25AAE7A64675_EFA6FAC604758888_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCCNCC2=CC=CC(=C2)OCC
|
115D3835D21CB8E4_CDE7C85EDE37091C_6031_UN
| 26 |
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