smiles
stringlengths 11
172
| product_name
stringlengths 41
41
| heavy_atoms
int64 8
77
|
|---|---|---|
CC(C)N1N=C(CCC1=O)C(=O)OCC2(CCNCC2)C3=CC=CC=C3
|
02A568AF8331CCD8_50387F40CE3BC581_6031_DP
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=CC3=C2CCNC3
|
AF87AC69B099CDAB_B3CAE797D2688D56_6031_DP
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC[S](F)(F)(F)(F)F
|
6132FDE2E85F29C3_E139A8FC173CCE6D_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@H]2COC(=O)N2
|
97DF78E802530592_FB164B11808D966D_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2COCCNC2
|
64070DEC82CF4717_E685BCB9C5D330A7_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=C(C=C2)C3(N=N3)C(F)(F)F
|
E51CE7E00C6F14AF_A89AAF281E21268A_6031_UN
| 27 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3=N[N]2CCCNCC2=C3
|
8DE0BFBADBE7FC03_BEB245CB40571475_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=C(OC)C=C2)CC=C
|
CFD4A81DACF007DD_A378700B59F2FACD_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC=CC2=CC=C(N(C)C)C=C2
|
71B5D1EE6E66E7C5_7FB641337F28FC79_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@H]2CC[C@H](CO[Si](C(C)(C)C)(C)C)CC2
|
B274E1309C49397D_B17B532E442DD3A8_6031_UN
| 29 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2(CC2)C#N
|
E18AA325A43794F5_56F994E235C098FD_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3=C2N=CC=CC2=CC(=C3)Br
|
07C9290E63B2CB15_86B6E6BA5AF703C1_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(N)CC(F)(F)C2
|
DF2392B2CC68D854_04AAD4C7659997DC_6031_DP
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC[C@H]([N+](C)(C)C)C(=O)[O-]
|
048009FA5E8858DA_9F9B7D8D1D3A6DA3_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@]2(CN)C[C@H](C2)OCC3=CC=CC=C3
|
0C55700BCF790888_CC43567801C7F90E_6031_UN
| 28 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=CO2)Cl
|
62BED7F859A3DF0E_005E284883694F13_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(CCNCC2)C
|
CD828022E1A07E04_3AC648858D8F801A_6031_DP
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2CNCC(C)(C)O2
|
98B4ED905192CF5A_510184F91B321B49_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C[N](C(C)(C)C)N=C2
|
D5BCFABD724BDA71_F62BB1A4F8F924C7_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2(N)CCSCC2
|
0DBA4F600D5D8EBD_D7127204B63C1338_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@@H]2COC(=O)N2
|
6500E550B2D6F877_ADC0986F91D2BC9B_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NC(=CS2)CC
|
3FD8AC066794AD06_F4A34289DE2C811F_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC(N)C2CCC2
|
9FFAE2BC8C06CD2A_FB7AACAC9DEE51AF_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC23CCCN2CCCC3
|
4C41FFB85AB26EF6_BC4A37D2BF2937D6_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC23CC(N)(C2)C3
|
E827A6C2EE4A7623_3E5D109EDDF595D9_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@]2(C)CCC[C@H]2N
|
6842380EE6DA4586_B8B5F2A2F8003837_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@@H]3CN(CC2=CC=CC=C2)C[C@H]3C(F)(F)F
|
F3DE68D06949F563_9F70372BC0FCF94D_6031_UN
| 30 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@@H]2CC[C@@H](CN)CC2
|
5337716B8AFAA28B_162DEE9F654BA4D8_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(CC23CCNCC3)C#N
|
77CA2E55524E40FE_0895BAEDFD84793B_6031_DP
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3=CC2=C(N=C(N)O2)C=C3
|
02D5651C1F9466FA_3550AF6E7FDECE34_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC[N]2N=C(C)C=C2
|
985C4A459693B0B3_FF1FD028C7106002_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(CN)C3CCC(C2)C3
|
8E299EA7AE1CD81E_34502F13CAFF2B7C_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(CCC3=C2C=C(OC)C=C3)N
|
D46B5A9B377379F0_990D4111FF040448_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(COC)(C)CN
|
6B04970FBAEA95D3_701FB8207B897E2C_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CSN=C2C
|
49FFD7E1B5766EA4_4685309066E0D0F2_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(N)C=C(N=C2)Cl
|
3189E010501BB69C_D12080750B2B1990_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C)N2CCNC2=O
|
1FB600D939FD5A49_794EF61C36200DB6_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCCOCCN2CCNCC2
|
19C98A759BD431C0_326B33818513FEC9_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCN2CC(=O)NC2=O
|
50E0A8A66DDE06C4_F591AEEC0CEF0801_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC#CC2=NC=CN=C2
|
3F31F863431B6820_1672A292FE710D72_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CCCN(CC#N)C2
|
1C1EA29401D7FC31_9E73112FFDE53843_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCN(CC(N(C)C)=O)C
|
E205D6E5673C07EF_6B24E385711AC413_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCCN(CCCC)CCCC
|
657E02857C965270_D6E4752D5F64A287_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCN2CCCC2
|
793B2C82EFB6BB23_4696A278BFBBBC12_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(CN)C2=CC(=CC=C2)Br
|
97F90AABDF689838_66DDB290A6224B1F_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2=NN=C3[N]2CCNC3
|
D83A89BCEA71D6AC_C200444583BB691B_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2(COC(C)(C)OC2)C
|
CDB41FBE55A1986D_46C5729FE7A35086_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C=CC(=C2)N)F
|
6D137CD2619D9D87_C4961874D8C3B1A4_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC23CC(COC)(C2)CO3
|
80E54C5CC1D76CF2_64049E722B863CBF_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CC3(CN2)CCCCC3
|
2AB318A795F05924_8CB8F9169ABDC7B4_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@@H](NC)CC(C)C
|
6ECBB391DA9EE334_A2BE6929456E2FF9_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@@H]2[C@@H](CN(C(OCC)=O)C2)N
|
F34D5FB0105F3B4B_4E7259652FDC0168_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CCCC2OC3CCCCO3
|
FB3F8C7350C4018B_30213E0476D6CE69_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C)(N)COC2=CC=CC=C2
|
EC7565207331B7D4_547B9B56044A724B_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CNCCC23CCN(C)CC3
|
E2B34235ADC9D5B0_F365E5D662690F3B_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(CN(C)C2)CCl
|
7C3FC4C14D9BF638_BB6B5E831C5BF0C4_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C=CS2)C#N
|
347AE72C0FBBB292_1AA92DF9B25A7A76_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=N[N](C)C(=C2)N
|
6771243458520D23_E9F5D8774C31F773_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@@H](C)C2=CC3=C(C=C2)OCCO3
|
4272374739B618ED_3B1A34474F8891E7_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCC(CC)N
|
8A18426733FEBC51_A2165D8CE736EF25_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CCCCC=C2
|
CF7985B07AB32BE3_B0212DF390D3DBCB_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC#CC2=NC=CC=N2
|
7FC6B44220870990_8B43E8FB83B2B1E2_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NC(=NO2)CC
|
4A75131D9C48D796_38B086DC3764D3C6_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC3=C(C=C2)CCOC3
|
9093B0B228C557D4_4E2A1AFE86A8E654_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC=CCCCCC
|
FD5E4088FEB12BF4_993FD8910AD2D446_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCCNCCC(C)C
|
E5DA680E24CB83EE_5BBA4D6D1446E88D_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C([S](C)(=O)=O)C=CC=C2OCC(F)(F)F
|
580BBB7D59290C7C_FD8A8BE5A5DBEF76_6031_UN
| 30 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(OC)C=C(N=C2)C
|
FAB566C064230687_491464A34FC91114_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C(OC)=O)NC(=O)OCC3C2=C(C=CC=C2)C4=C3C=CC=C4
|
C5A908BBB8D8207D_C10C59EA73DF437B_6031_UN
| 37 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3C(C2=CC=C(OC)C=C2)N(C(CC3)=O)C
|
36A534D9BF521786_A1BADA2482B7983B_6031_UN
| 30 |
CC(C)N1N=C(CCC1=O)C(=O)OCCOCCNCCN
|
C296F2AB529AF331_D85F4A48123C59BC_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=N[N]2CC(F)(F)F
|
92281B2532C2A4C5_9D89C6F877FEFF50_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NN=C3CCC[N]23
|
0A5BD8D940569BF0_8027A5DB517A5A0C_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CN=C[N]2C
|
164E25F77230BCB5_7B2E1CE073BAC64A_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(Br)(Br)Br
|
509E24B6006520E1_3108939B5E632777_6031_UN
| 18 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2COC2
|
2BDB6B239767A06F_0AC4AA924CDEC4DE_6031_UN
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C=CC=C2)C3CCC3
|
19D8AEA2484762A4_98F2C8393CF1554B_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C)(C)C2CCNCC2
|
8CC78FCBBAF1C1A5_C8F3B75605CFB046_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CCNCC2
|
2D6C0FA6C2962A8A_36EB8B6129A5203E_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC3CC2=C(C=CC=C2)CN3
|
A637572CEAEA046F_CF88DA8CB4C33B83_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3(C2=CC=C(N)C=C2)CCCC3
|
F100B9281FC4BBE0_5AD9BD6F16A03D5A_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCC2=C(N)[NH]N=C2
|
2E5958001F712885_380C2E5A4615B1E6_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CCN(C)C2C3=CC=CC=C3
|
5532C783FD98B3A2_01E2B8AF86126881_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CC(C2)C(F)(F)F
|
F72382E8B5CEEB6B_B4F512EB3332BFE8_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C)ON=C2Br
|
E561C19B0E6EA1ED_C70F176976281237_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC#CCBr
|
76F8AAE2B98C2D18_51F83034E1BB8971_6031_UN
| 18 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C)(C)NCC2=CC=CC=C2
|
FE333F1E51531FBD_77B509A72C60E82A_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@H]2NC(OC2)(C)C
|
CCC32E917F8A9615_1D2B6D7521E308FD_6031_DP
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@]23CNC[C@H]2CN(C)CC3
|
4FC9FEF53F621A99_1824119F0365DB2E_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CON=C2
|
C5B23B53C5B8E5FC_6442862702F1FDB8_6031_UN
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2=C(N)C=CC=C2
|
75E050F0EBE8FA3D_0AEA52C9314B6C98_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NC3=C([N]2C(C)C)C=CC(=C3)Cl
|
87E1F9CB65ED19EE_AB479D0CC1CFCA10_6031_UN
| 27 |
CC(C)N1N=C(CCC1=O)C(=O)OC2=C(N(CCC)C=CC2=O)C
|
D0EC456A8476C0A6_C0DF2BF3830ACDD4_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@@H]2CCN2
|
9AB454014DF439E7_BD1CFAEB674B2CCD_6031_DP
| 18 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2(N)C[S](C2)(=O)=O
|
5D1644700C737ECD_5CC5DCE1AC81176E_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC34CC(CC2=CC=CC=C2)(C3)CO4
|
2CCF789AB9ECC2E3_ADA62D9A089D0C6D_6031_UN
| 27 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@@H]2NC(OC2)(C)C
|
2D86BEAE85C9347C_33D90328B7A77F78_6031_DP
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCCN(CC)C(C)C
|
FEBE37F659B9D881_35BF3499D9C5B84F_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@@H]2CCCC[C@H]2N(C)C
|
12AA7F0FC7405C8D_B3875BD78A425B2A_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCCNCCN(C)C
|
059093E8BF1B0EB2_1F9BA860FE8A055E_6031_UN
| 21 |
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