smiles
stringlengths 11
172
| product_name
stringlengths 41
41
| heavy_atoms
int64 8
77
|
|---|---|---|
CC(C)N1N=C(CCC1=O)C(=O)OCC2CC3(CO2)CCOCC3
|
50441AE74BB2597A_963197DCB27D5FC0_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(=C)C2=CC=CC=C2
|
F431FEEA9673B581_EE1BF694549657F1_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CCN2C3CCCCCC3
|
1024C63F56B50613_8096D4FE4EC81E20_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C=CC(=C2)C)Br
|
819401F6D2E6DF6B_327E9B9BF629A12E_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2=CC=C(NC(N)=S)C=C2
|
53C354F60F87ABFE_8797170D6198A5F6_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CSC(=N2)C3CCCO3
|
A6040801E0D3E5BD_5075400FEA2C863D_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CCC(CC2)C3OCCO3
|
032F57EE30CCB486_12827CB8662E6B54_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCCCN2CCNCC2
|
AABE916868B37EDF_C925018F3C9341B0_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(SC=C2)C(F)(F)F
|
E3F4FCFB1F96AB92_2603AF29DCC47DAC_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2N(C)C(CC2)=O
|
8C4B27C427AB3168_72CB36B23F691ED5_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3=C2N=CC=CC2=CC=C3
|
0CC58134F31F76C9_914D13D2C9D0F9C4_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(N)CC2=CN=CS2
|
DA297835C76381D4_25BC4705C9E98F8B_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@@H]2CN(C[C@H]2C)CC3=CC=CC=C3
|
EC59CB967F74EAAF_B358E24D6AAA25B8_6031_UN
| 27 |
CC(C)N1N=C(CCC1=O)C(=O)OCC[S](OCC)(=O)=O
|
BA5B6BEF09876273_20ED751B7AE4D3AD_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@@H]2C[C@H]2C3CC3
|
5EEE788E48BF6C33_8A37B505ADFFB68B_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(N=N[N]2CC)Br
|
B294E634A9DA1CCD_D4822A0F42260A79_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C)N=CC=N2
|
2F98F5DD215C91C9_3BA03E15A324B315_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@@H](N)C2=CC=C(C=C2)Cl
|
279C924C17F6DDCE_3136D355E651CE3B_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(N=C(OC)S2)Cl
|
2FDB6B83A282FB75_F649063398F3BFFE_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@H]2CCC[C@@H](C)N2
|
F6ACE4F2E2119275_AC3A1572EBBD1120_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC=CC2=C(C=C(C)C=C2C)C
|
19CA62E4949A3F80_0F6273C8FE5022BB_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C[N](C)N=C2Br
|
1471BFA7CAAC10BB_74743C591ED92827_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCSC2=NC=CC=C2
|
195153C6CF6782DF_C7B4A20C9D74D3DE_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C)(N)CC2=CC=C(C=C2)Cl
|
1211C8F62EBE9D47_988EA1B918E04B33_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(CCCCCC)C
|
C8A9A2B5A0E56A8C_88649D3765A1CA97_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2NCCOC2
|
F36E127EBB5DAFDE_9B7CEEBD476C76ED_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NC(=CC(=C2)C(F)(F)F)Cl
|
23371B56681C0043_9F8A473B0EFEC972_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(CC=C)CCOCC2
|
141AA5BE5BC41CA2_711E630D99592F73_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@@H]2CNC[C@H]2C(F)(F)F
|
F78CA794B0040283_0DB132685109F9D1_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCCOC2=C(C=CC(=C2)C(OC)=O)N
|
0DDEF9F67B4CFC1F_A7A17C42BFADF823_6031_UN
| 27 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@@H]2[C@H](C)N2C(C3=CC=CC=C3)(C4=CC=CC=C4)C5=CC=CC=C5
|
67882005B0B50EC4_2F9FB9270CD01D41_6031_UN
| 37 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NN=C(N)C=C2
|
C09B0E1395568C89_BC09D7793717EEA8_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2=C(OC)N=CC=C2
|
DB21C213A4AD385B_E8E8A7A6207E03D6_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCCOC(C(C)C)=O
|
8CBD8D3CC259EDD7_D94CB287B6F00037_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2CNCCO2
|
7EA83AD5D330D005_464C3CC17A7531AC_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2=CSC(=C2)C(OC)=O
|
D91A4B5E1C4BD6E5_EE6EF70B2DD73BAE_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC3=CC2=C(C=CC=C2)[NH]3
|
88E748A4C3D71702_90013B4682CB5F9B_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3CCN(C2=C(C=C(N)C=C2)Br)C3
|
85CEE9D81D460FE6_9440F6D28E37DC19_6031_UN
| 27 |
CC(C)N1N=C(CCC1=O)C(=O)OCC=C(C(C)C)C
|
9B3A2EF7B9AAC92C_BCD2695C3BDCA491_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C)(N)C2=CC(=CC=C2)N
|
812DC96F3579714A_76FD6F735C2D551C_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=C(OC)C(=C2)Br)Br
|
1004E19BAFB0A0E8_25CA021D191DEBA1_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2=CN=C(OC)N=C2
|
54BC9F83C2E1EEBC_B05838ED3233B1C7_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC23CC2CCCC3
|
CC596F9737E7A529_52CE86715047B736_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2CC3CCC(C2)N3
|
7CFBD669FAB737A9_53C80E0EE8E0F114_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2SCCNC2
|
8C8A1E0585127781_03F940110B9EDCD2_6031_DP
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(N=C(C=C2)F)Br
|
D73CF72B0C2DE165_3777707EFF99EEC1_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCCN2C=C(CN)C(NC2=O)=O
|
919C8952116C5AAC_F38947975801FBF8_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@@H]2CNCC[C@H]2C3=CC=CC=C3
|
94F929EF97468833_B4F69076B9D1F6FF_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCCCOC2=C(C)C=CC(=C2)N
|
653F070C18F77521_6AE6860C621FD954_6031_UN
| 27 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(N)CCCCCCC2
|
5479B968C2C235F3_29D4B7FC5891036B_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(CCC2)C(F)F
|
6612977838B0D1BB_73105D03EF0B55B0_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=C(C(C)(C)C)O2
|
3D52A4A7F355D641_B70AE311178463C5_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NOC3=C2CC(C)(C)CC3
|
5DE4AF3BFAF39825_E4EBE4B54681BC0A_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NC3=C(C=C2)C=CC(=C3)Cl
|
412B41C2B47AF4D0_A33720439DB24025_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NC(=C(C)S2)OCC3=CC=CC=C3
|
1FAC08F49878AC99_04C5D65641CB2356_6031_UN
| 28 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2NCCNC2
|
4DB56C23E6B114DD_78DCEC2E9F872BD9_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC23CCC(CC2)CC3
|
A94BA6BB9A2F2429_AC7A5743C0F28DFB_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@@H](CC)NCC2=CC=CC=C2
|
3E94ED9EAD580434_0B983BD1610ABCA1_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3(CC2CO2)CCOCC3
|
45F8458A899AF98B_5D8BF1A97F5693DF_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2(N)CCSCC2
|
0DBA4F600D5D8EBD_6A70752D51A80BA8_6031_DP
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC3=C(C=C2)C=NC=C3
|
F8C1CE9EE183C04F_37A9FD60D530DA26_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCCNC2=CC=CC=C2
|
92926B34E715D458_B27AA05D96F8B692_6031_DP
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@H]3CN2CCC[C@H]2CN3
|
3D2D141200E893EA_020E8CBE03190537_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=C(C=C2)C[N]3C=CC4=C3C=C(C=C4)[N](=O)=O
|
D9D4C36326D014C4_7EE81168473B181A_6031_UN
| 33 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CN=CC(=C2)C
|
60695C27D0520489_6C784EF78EF5EA35_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC=CC2=CC(=CC=C2)F
|
C12BE552878FE6A8_85D72C2238108C34_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC[N]2N=CC3=C2CCCC3=O
|
9D965E89F9DEDD92_AFD58F5932544752_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=C(SC)C(=C2)F)F
|
6BDE371540BBB2C8_50B7A16E1726AADF_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCCOC2CC2
|
730B443042DA0678_D383892610218DA5_6031_UN
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(CCCNC2)N
|
5BEDEE993E6B6353_C28FC84F234A2531_6031_DP
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C=NS2)Br
|
A3270B4160111206_13C54312F914E99D_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CCN2CC
|
C480F19DAEB764F1_8688807BE5861B64_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC23CCC(C2(C)C)CC3
|
9BD102254A874864_FDC9A21894CF390A_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C=C(C=C2)Br)OC3=CC(=C(C=C3)Cl)Cl
|
E0A267BA2FCB6284_FC310C5ED7E5A00B_6031_UN
| 30 |
CC(C)N1N=C(CCC1=O)C(=O)OCCN2C(NC(C(=C2C)C#N)=O)=O
|
01085F78720FBE9D_33DF81301A0CD61A_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3=C[N]([C@@H]2[C@H](N)COC2)N=N3
|
C28444DE1BB9220C_846CE397458CE49E_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCCOCC=C
|
F848CA498F61D024_09784829DC443CEA_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2[S](CCNC2)(=O)=O
|
71ECAE1328DF06FE_C186E4B014A735D3_6031_DP
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@]23C[C@H]2CCC3
|
CE9622F10DEC617C_C33E6F1400D2A15B_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC#CCC
|
6B257E96F3AFA9F9_A8A7874B17DB21A3_6031_UN
| 18 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCCO[Si](C(C)(C)C)(C)C
|
48335FD485973451_3298C56FB556F479_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(NC)C2=C(C=CC=C2)C
|
107C2CA94D488E0E_061A6B96A8EC76B7_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2=CC=NS2
|
221C76C851335FA2_BBCC4E233CEC88D2_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCCCCBr
|
6904480C79D9CFCA_FF3557FEE257CEF5_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@@H]2COC(C)(C)O2
|
ECCF4DC47A475962_669EE2A13B0EE64F_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3=C[N](CC2CCCO2)N=N3
|
AF1D127A575D19D8_C66DAE422A580BDA_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3(C2=CC=CC(=C2CC3)OC)N
|
E30E176A474D2A21_F20268F2DE632E2B_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@@H](N)C2=CC=C(C=C2)Br
|
963A5D4D29F8B3BA_D75C3EAAC50E9213_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2NCCC2
|
B9E5FE907FB884FB_250A91375933ABBE_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NC(=CS2)C3OCCO3
|
0A3F186A9A356C1D_CCDDCE3CB8724C0A_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@]23CCC[C@H]2NCC3
|
68EA9A83A25B2D30_ADA5909DDD08AF49_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@H]2CC[C@@H](C)N2
|
82D476A26F44CBC7_D36B9C0108E54EC2_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@]24CCC[C@H]2CN(CC3=CC=CC=C3)C4
|
6275171F485F89B9_BF02E7BF2D8941AA_6031_UN
| 29 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2CNCCN2
|
C39BDF44F5CD9688_82ECB0F43AF16BBE_6031_DP
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@H]2CC[C@@H](C(OC)=O)O2
|
E69146135A26E1C7_B6472BD58D9E0E69_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3(CC2CO2)CCCC3
|
53B84828F5A2C7E6_92C77E563BB0EC70_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(CC2=CC=C(OC)C=C2)(C)N
|
D840A5D164A3B784_1B038E44E97D2A70_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(N=CC(=C2)[N](=O)=O)Br
|
CAEFAD2247290EC5_C78C0C4408DB74E1_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCCN2CCC2
|
05181EE78534B6CD_D76E5D4266B04FCD_6031_UN
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@@H]2CNC[C@H]2C3=CSC=C3
|
5E19002216A048E8_A76488EFCE55D474_6031_DP
| 24 |
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