smiles
stringlengths 11
172
| product_name
stringlengths 41
41
| heavy_atoms
int64 8
77
|
|---|---|---|
CC(C)N1N=C(CCC1=O)C(=O)OCC2CCCCC(F)(F)C2
|
C8189430992916DA_ADE7F4070E3111ED_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCCOC2CNCC2
|
EBA7BFF6A944F1C8_D4F072DA0229A523_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C)C(=O)C
|
E12DA8473DD65EFC_07F62743D84EBEF2_6031_UN
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCCNC2=NC(=NC(=N2)NC(C)C)Cl
|
C243D2DBBC7A960E_35CC7939000F9CC4_6031_UN
| 27 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3CCC2(CCCCCC2)O3
|
B67B1E6BB01D5D6A_6050366CC9003FDF_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=C(C=C2)NC(=O)OCC=C
|
28523AE5A55CDCA4_2A70B84689BF95FD_6031_UN
| 27 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=CC(=C2N)C(F)(F)F
|
74BE4BD86D955D93_EE662B981AE54465_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC3=C(C=C2)CNCC3
|
D84981E1E57F5938_93DFA77A398062B8_6031_DP
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2=NC=CC(=N2)C
|
9C8524EA39600AC7_7B72383A399F7C94_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@@H](C(OC)=O)NC(=O)OCC3C2=C(C=CC=C2)C4=C3C=CC=C4
|
4700C49574775EC7_83C0B198BA6EB1F4_6031_UN
| 37 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@@H]2CO2
|
137AF28D324136C0_1C11A26670759EBF_6031_UN
| 17 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@H]2CO2
|
4F5224FF06F1BCC6_FB1EF3EFFEB1D598_6031_UN
| 17 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC(C)(C)C(C)(F)F
|
CD3451348C362AA1_F911273E4608B697_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC23CC(C)(C2)OC3
|
09975818FC27D488_0EA4346210313AC2_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCCN(C)CCF
|
6DBD371887921679_22FC7C2911C15DFA_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CCC(=O)N2CC3=CC=CC=C3
|
090279B2B89DEC0D_C851CF2C90A048BB_6031_UN
| 27 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NC(=C(C=C2C)C)OC
|
AB66919EF1FA1811_5F4FD79C2217270F_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCCCCN
|
D04B04BF5E132323_A50B108F8B2CB484_6031_DP
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC=C(CCCC(CCCC(CCCC(C)C)C)C)C
|
C496A116AA574AF8_EA9A32BDB9589AD2_6031_UN
| 33 |
CC(C)N1N=C(CCC1=O)C(=O)OCC[N]2C(=CN=C2C)[N](=O)=O
|
7092A15343087C0C_69F6E72DE65D99D3_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=C[N]2C(F)F
|
23DF51551C9520B8_97DBD864DC8713AE_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCN2C[C@H](C)O[C@@H](C2)C
|
5F720ED3FC81B08C_D1DCACECDD8BC394_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C(C)(C)C)OC=N2
|
7918CE20158B35C4_479E91C541D19EE7_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3(C(C2=C[N](C)N=C2)N)CCC3
|
163BB1682FEA6D1F_04BC16E8A8692152_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CCC3(CN2)CCSCC3
|
B60E5C1AFE78C9E6_B20E46F5BF504E01_6031_DP
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3C[N]2C=CN=C2CNC3
|
10E0E062A33406DD_24E9BE7D943BBE2A_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@H]([C@H](OC)C)N
|
EB8908E494A08DB9_C8766CB1FDA026D2_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=CO2
|
3BB817D34F39D34D_1F4C32089318987E_6031_UN
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=CC(=C2)O[Si](C(C)(C)C)(C)C
|
242E43BD3D8F9D6B_8E3A1BB1DD02CA07_6031_UN
| 28 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CC23CCC(F)(F)CC3
|
BB46DC0B60D7AE88_6F51CF195688DEBA_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC[N]3C2=C(C(N)CCCC2)C=N3
|
6B0C14558B383F3B_41DC0E57405D5BD4_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CO2
|
C720EA0F070551C7_152770E7BF1A86FC_6031_UN
| 17 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@@]2(C[C@H](C(OCC)=O)C2)F
|
0976339F6CE225A2_402EC29B790A2496_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@]2(C[C@H](C(OCC)=O)C2)F
|
F314C35BC24683F1_3639FDC092B8C059_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3OCC2(CC(OC)(C2)OC)C3
|
ADF61084C7E97EA4_598C90949FF5B62E_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@@H]3[C@H](C[C@H](N2C=C(C)C(NC2=O)=O)O3)N=[N]#N
|
2C4F3767E1DE714A_642AE37E19F6C183_6031_UN
| 31 |
CC(C)N1N=C(CCC1=O)C(=O)OCCOC(F)(F)F
|
527E529A45963CF5_EFF2A3E3DB1218B5_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(Cl)Cl
|
39BFED2E67EBE451_1167163B27F4532F_6031_UN
| 17 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC[C@H]2C[C@H]2C
|
4765801B3C61EF68_BC36BC3792BD75D7_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCCOCCOCCOCCN=[N]#N
|
F410AEE1DBBFD0BB_B49502BAE899381A_6031_UN
| 27 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2[C@@H]3CNC[C@H]23
|
76096E859C202029_AE9E4D22311BA252_6031_DP
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2=C(OC(C)C)C=CC=C2
|
13A6A96B90CFA860_A0A82A363609E915_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC23CC(C2)NC3
|
2BA122684052317C_F1A6BEDBB0C60513_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(NCCCC2)CC=C
|
B75BE63BCC532AC0_B7E8CAD05FB55F72_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(N)C=CC(=C2F)Br
|
D2D5A9618BF1DD9E_93550C5FF0E545FE_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(N=CC(=C2)Br)OCC3CC3
|
4D241F3EDE2F1666_6552215D9462C771_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(F)CCC2
|
3F51D8C4D5B10DC3_38653BE29FDA79CC_6031_UN
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=N[N](C)C(=C2)Cl
|
23C6FFA81DD6B128_5F496CB76538AF48_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCCN2CC(C)(C)SCC2
|
27766153C3A3D3DC_CE2AC8581116C15E_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C)NC2CC2
|
A57A73518D1F7DA2_068CBA6442BBEE74_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCCOC2=NN=C(C=C2)Cl
|
FC58D20D4F5612BF_BCE667310554340E_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(COCCN2CC3=CC=CC=C3)C=C
|
16B9C52B174DEAB7_E029DB6045A5183A_6031_UN
| 29 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(CC(F)(F)C2)C3=CC(=CC(=C3)Cl)Cl
|
9E208A8A0EBCFA20_8D0D6612C5526CEB_6031_UN
| 28 |
CC(C)N1N=C(CCC1=O)C(=O)OCCNC2C3CCN(C2)CC3
|
4AD233A53C9E6B6F_EA9DB6142381F5D0_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC23CC(F)(C2)CNC3
|
401E52816DEAA5DA_3C40D8FFF3226DBE_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2C3=C(CNC2)C=CC=C3
|
FAA0FE8CEFB043C1_D711A9DD2BF4CAB1_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(N)CCC(F)(F)CC2
|
D0769D0688714E65_761663E4C6C723A4_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NC(=C(C=C2)Cl)Cl
|
F3BD3A6458D65ECC_AE2A2C20F859316F_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(=C)Cl
|
1A733F66696D9691_469B2629601F6756_6031_UN
| 17 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=NO2)CCl
|
4D627F96CC1BA6BE_9037CB467F50428E_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C(=CC(=C2)C)Br)F
|
AC1A8F1969FF55F2_70283CFBA6198608_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(CN)N
|
696FF9A70F01CCF3_44D0484EF1A86EDD_6031_DP
| 18 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3CCC2COCCC2C3
|
F7BD3DDDE43B935C_703DC9EE9EB93170_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2C3CCOCC23
|
19E405FAF595FD70_26B419B351F5D162_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(CC(N(C)C)=O)CC2
|
06B3D8C36A0D58D1_F0FBB17BB9F51188_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2NCC=CC2
|
EBE145572C97CF55_B120972B3193A846_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=CC(=C2)C3CCCCC3)C(F)(F)F
|
D973D236B5797E4B_31F1653B8A7316EC_6031_UN
| 30 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(C)CCCN(CCC#C)C2
|
31380A80B82072D5_13F1DFB747F9F86A_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCCOCCOCCCC
|
44DF766A86B8D223_A257C0F9E54C7CBE_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCO[Si](C(C)(C)C)(C)C
|
6FEEC946EEB15EFD_08ACE8635150E1FC_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2CNCC(C)O2
|
D9F6C5AFE63B61F4_3369CDF695F88206_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=C(C=C2)C3=CC(=C(C=C3)Cl)Cl
|
4B0374D234B60140_FEC178F8E860DBF8_6031_UN
| 28 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@@H](N)C2=CC(=CC(=C2)Cl)Br
|
F083FA74CA65AE78_51FE3D136CE6E462_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(F)(F)CN2CCCC2
|
41D2D4BD72205BEF_3CD0A84F51CF3C9D_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=N[N](C)N=C2Br
|
D8462AFD55E48578_758E2EF87DEBE027_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCCN(C)C2CNCCC2
|
F6E6236DA3D64052_EBB18F48E3B3C194_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CCN(CC2)CCOCC3=CC=CC=C3
|
CFA0F183C64F760D_974D7253F8CBB93F_6031_UN
| 30 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NC(=N[NH]2)C(OCC)=O
|
CB3FF3489640706C_9BE3D05CFFAD1813_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@@H]2C[C@H]2C=C
|
7FF89AC04A59F6F5_19E494A8D42B091F_6031_UN
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(CNC2)C#N
|
E6D279924CBFACF9_764AD3396E139D70_6031_DP
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCN2C(=O)CCC2=O
|
3F06964202CF2EC3_634BCF6A4302D976_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=N[N](C=C2)C3=CC=C(C=C3)Cl
|
ADB8BDA1CE0744DE_09D4CF548F9DFA2B_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@@H]2C[C@H](N)C=C2
|
7E904BAF2771A256_632252A166781966_6031_DP
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCC=C(C)C
|
A1BCE6520887FB51_4F2DA4C5574AF102_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C(C)=C)(F)F
|
CFD88B88C7783CD4_0D090AFFAB0B6F93_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C(=CC=C2)C3CCCCC3)C(F)(F)F
|
87A3D3CBC0822203_F7A5C3AD6B3AB601_6031_UN
| 30 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2=CC(=NC=C2N)OC
|
6FCA1A04B18422EA_229B64CE4A7DB426_6031_DP
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCCCCCN
|
85BBF0B54A4FF3EF_866465F12F68D62B_6031_DP
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=C(C=C2)Cl)Cl
|
4699875000451A70_30FBB51D3DF81FAB_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC(C(C)(C)C)N
|
89615CCEA947A295_F31919D04EF4B5D8_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=C(CC)C=C2)C(=O)C
|
C0674D07D2A23D9A_C6B0ED72076F1402_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@]2(C)C[C@H](C2)N
|
53CC51328A1BDF39_48EF8EF1EA84A009_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC[C@]23C[C@H]2CCC3
|
15B85226228728D8_11384232F2C5343B_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(N)C2=CC(=C(C=C2)F)C(F)(F)F
|
D85E431C31A06401_35DA69FCCAB42118_6031_UN
| 27 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCC=CC
|
C1163D30B0D0DE9A_04CBAE32366D90E7_6031_UN
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CCNC23CCOCC3
|
1104CA77BB087C8B_A0B1818206162FF2_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCCNC2=C(OC)C=C(C=C2)[N](=O)=O
|
DE5BA97E6CCB9E34_B0D6EB9801E18C13_6031_UN
| 27 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NC(=CC=C2)[S](=O)(=O)F
|
209AACD80ADF8A48_CB2EA958A3C69356_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C=CC(=C2)C3CCCCC3)C(F)(F)F
|
123D9B170322BE19_4508745795682236_6031_UN
| 30 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NC(=C[NH]2)C(C)(C)C
|
689176F0621BFAA7_9AA00D20D9BF44A2_6031_UN
| 23 |
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