smiles
stringlengths 11
172
| product_name
stringlengths 41
41
| heavy_atoms
int64 8
77
|
|---|---|---|
CC(C)N1N=C(CCC1=O)C(=O)OCC2(CCCN2CC3=CC=CC=C3)C4=CC=CC=C4
|
C6FC223D9F7A03F4_C29EE9F0B119C195_6031_UN
| 32 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NC(=NC=C2)CCC3=CC=CC=C3
|
51DA176A11EF37C0_75B6A44B12564AEA_6031_UN
| 28 |
CC(C)N1N=C(CCC1=O)C(=O)OCCNC2=CC(=CC=C2)F
|
FFF91464BD404591_B1A27312DD997BC4_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(N=N[N]2CC)C
|
6D29A57CFD192015_DD37665A35C0AFF1_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NN=C([N]2C)CCC3=CC=CC=C3
|
D1D15DCAA16CF4ED_3E6EFE249D33A565_6031_UN
| 28 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(CC)=C
|
F8B376D8D1E26E88_8714F2256AF97EEB_6031_UN
| 18 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCCCCC#C
|
B2BB513105FDB725_5B8BB6ED98860A7D_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(N)C2=NC(=NO2)C3=CC=CC=C3
|
A5FD3EEAEBF91ED3_5000675695C6A802_6031_UN
| 27 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(NC)C2=CC=C(C=C2)Cl
|
484955EDA8DD7A5C_5FCE1FEF964EB4A3_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3=C[N](CCC2=CC=CC=C2)N=N3
|
4251C9EA82A6B41D_C79A700312C6DD13_6031_UN
| 27 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C)[N]2C(=NC3=C2C=CC(=C3)N)C(F)(F)F
|
3B947FC2F4877BC3_AF3FA478D7C871D5_6031_UN
| 30 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC(N)C2=CC(=CC=C2)C(F)(F)F
|
FEA255426B24D054_6D81EE193F5F0516_6031_UN
| 27 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC(C)[N]2C(=NC3=C2C=CC(=C3)N)C(F)(F)F
|
323B9EE97F89328F_46B70D6D645816E6_6031_UN
| 31 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C[N](N=C2)CCC3=CC4=C(C=C3)OCC4
|
5151C5118BE87213_7962815EF54B2B05_6031_UN
| 30 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3=C[N](CC(F)(F)C2=CC=CC=C2)N=N3
|
0719C440EA39F8E8_E5ED853103DFFA62_6031_UN
| 29 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCSC2CC2
|
9B06F9C2BEC9291B_7B2AC9437D9D15F2_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC3=C2C=CC=NC2=CC=C3
|
C40EE8A842A64655_8BA79221D030AD86_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C(C2=NC=C[N]2C)N)(C)C
|
F085FD156C315459_C20B9D7CB9FD186E_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CSN=N2
|
0D40D7BC4AB90839_9BD734EEE2A5C3B2_6031_UN
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NC=CS2
|
8E08C42814AB5D97_7B4279993A2C7F69_6031_UN
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=C(C=C2)C#N
|
E9CB2BC8EE4C6CFA_88D01175A01E447E_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C(CC)C)OC
|
ABE2CF50844AFDF1_3932CCCB0537147A_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3CC2CCC(N2C)C3
|
1A54DDD79140B720_1D674707900C6185_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(N=C(C(=C2)F)Cl)Cl
|
DAD3E0E60DBDF116_6B3200C65ADF38C8_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCC(C)CN
|
0F8786BFE31502DB_5CA921364C8193A4_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CN=C(Br)S2
|
5AD7E7CD08BAB1CB_93611225942CF7BE_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC(=C)Br
|
AD0C9779297E91AE_5C8890330FA1AA79_6031_UN
| 18 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2=C(C)C=CC=N2
|
D0A27FF068D774DA_B39545F082EE5010_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=N[N](CC)N=C2C
|
EA8EFFBD6B54894C_190BA48DDE350C4F_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(N)C#C
|
14D55F9562310F50_7281A985CA9B10E7_6031_UN
| 18 |
CC(C)N1N=C(CCC1=O)C(=O)OCCOC2=C(C=C(C=C2)Cl)Br
|
4E61DE214FB65912_65ECAF5067BF985C_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C=C(C=C2)F)Br
|
E6DE4661038DA9F2_6C51F4A9C72CB283_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCCNC2=NN=C(C=C2)Cl
|
C1CCBED8F701FAB0_44E6757F6D545E60_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC#CCN
|
B75DBC2F24C9D038_08022B97449BC590_6031_UN
| 18 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCN(C)C2CCNCC2
|
636AC2EFDF3DBA1A_CCE27D144435E7D5_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2C[S](=O)(=O)C3=C2C=CC=C3
|
CADED78E9211A813_D3D651059D72E7F8_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(N2CCNCC2)C3=CC(=CC=C3)Cl
|
FAE17D0047E86DB8_FB25DE1F53AAB456_6031_UN
| 28 |
CC(C)N1N=C(CCC1=O)C(=O)OCCOCC2CO2
|
A039AFD7234DD640_D6330BF33DC0BB21_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(N(C)C)N=CN=C2Cl
|
750D20F86C48AFB9_67C8A93D228F8941_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3=C2C=CC=CC2=CN=C3
|
5632855E545A4DD3_202A2486D120F864_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=N[N](C=C2)C3=CC=CC=C3
|
BBAF0A069BE32CB6_046F30AC386AB841_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCC(C)(C)CN
|
6CBF2FEC96705B26_C3FFD812708202D9_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(OC)N=CC=C2
|
0BA09735F2491BB1_D85D54437EC5DBC8_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(N)CCF
|
3BDF2F365A8FA181_7937642735DBC2FC_6031_UN
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=CC=C2)Br
|
3FAC286AD86D065B_9FD3A2879DD1D788_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=C(C(=C2)Cl)Cl)Cl
|
27DF91B9CCF0EE43_7F46B2651F88E72E_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCCC(F)(F)F
|
CA5F9DC448204DDF_034E33D4D4ACC7FF_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=NO2
|
2024BBF04B24C7CE_8727C749CEEFEBDD_6031_UN
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCC(N)C2=CC=CC=C2
|
47A62BFC7BD212C9_0D8D44A1DCBEBC6B_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCC3=NC2=C(C=CC=C2)[NH]3
|
2FDD161D29D9F710_0DAABDCF9F769914_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=NC=C2
|
2C54841013AAC014_C127A1FFA8E47B03_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC(N)C2=CC=CO2
|
227F76CEA7C32BF8_89ECBCDF9DD2E317_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C)C=CC=C2
|
0736A624C10535BF_01304FA4DF3B958B_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=C(C=C2)OCCC(F)(F)F
|
EB98EC8B6CC21CDC_18B7E75488E03945_6031_UN
| 27 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CSC=C2Br
|
C1812BEA91930E9D_BC3B4AB6AF6AD496_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CCC(F)(F)C2
|
E85B6DC9FDFD794D_6D8646E1AB252C1A_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@@H](C)N
|
0AC77128A74B953D_5854AB7C975AA587_6031_DP
| 17 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@H]2CCCN2CC(F)F
|
2F267851E85DA017_A266FE8798851E82_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(C)COCCN2
|
61ABD2E0D80AE323_4AFA1A6F97E56BD8_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2NCC(C)(C)C2
|
AD736D70E332ADDF_4F5F5FFE4E8129B1_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCNC(C)C#N
|
DF040F5F0F1F7CAB_C1A8A70C2140D183_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C)(N)C#N
|
3CFB3AD626F0DC05_AAA2A240449D14DF_6031_UN
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CC(OCC)C2
|
FB31946E4A4EBD88_8FD997EE9BC360E0_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(CC)N
|
C33B0944C551CE87_0341F50CF5ED1942_6031_DP
| 18 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NSN=C2
|
E09A75D9DEF67C01_6DF2E6B355C0E0B4_6031_UN
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CN=CC(=C2)OC
|
4151DBC5C273801C_8839F65840AB2798_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OC2=CN(C)C(=CC2=O)CN
|
4E5315ACA41C1914_477A47CF475ED561_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=C(C=C2)OC(F)F)F
|
FC2AF1C2ADE27004_DF3346E8CC7AD070_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(C(=CO2)OC)=O
|
7EF840493F7EF03F_DB9A9D96025E190F_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2(N)CCCCC2
|
2B5240800B5B1139_1283E1BEC98D520C_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@@H]2C[C@H]2C(F)(F)F
|
DE96280E4A8257D3_B17C4162B7A0AC76_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(CC)(S)CC
|
A44F14932FFAA1DC_6BB45E9129BDD20C_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C)OCCC2=CC=CC=C2
|
48AC5F0465866D6D_95A8F66C2AE20D9A_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(NCC(C)C)CCNCC2
|
65927F1663225FC8_F84E6D89FA3D40BD_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(CCNCC2)NCC3CC3
|
5B109887D54D40BB_ABE857143337FE44_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C(C)C)ON
|
22E9741E615BA6DF_560A01E3BFFAEEA6_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC=CBr
|
B1EFE07C5DF556EB_02F97B1F491EE499_6031_UN
| 18 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NN=C3COCC[N]23
|
5FE1EE898E8355FE_2A5A441A3BFE643B_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CN=C([NH]2)C3=CC=C(C=C3)F
|
73A9B3375C93B552_A72E797681D3170E_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C]3(CN)C[C]2(C[CH2]C2)C3
|
DE29F2EE8343DA7A_6F47D218B1DFD446_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3(CC2=CC=CC=C2)CCNC3
|
C959DD69EEC13CF0_E55D0CEB76819D65_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(NC)CC(C)(C)C
|
209724E37B72F756_4EA8740DA583F0F5_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(N)CN
|
696FF9A70F01CCF3_95B83DB1844C7312_6031_DP
| 18 |
CC(C)N1N=C(CCC1=O)C(=O)OCC=CC2=C(N)C=CC=C2
|
AB973600FD3197F2_3066E6223ED3E746_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CC(C)(C)OCC2
|
859233DCF608AED5_B6E5021F109EDD1A_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCOC2=C(C(C)N)C=CC(=C2)Br
|
8A6644736ADA814E_5FE3E7494D72F34D_6031_UN
| 27 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NN=C([N]2C)C3=CC=C(C=C3)F
|
C432D7A6B4A0DB4A_55EA819B11C8EB1E_6031_UN
| 27 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C=CC(=C2)C(OC)=O)C
|
DC4828963F2AB623_F605B583CF5D1C5B_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(CC)C=CC=C2F
|
654665C606868C29_DC3B976A1F143469_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@H](NC)C
|
F1435C6170CE9F68_03175C2527B3D304_6031_UN
| 18 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C[N](C(C)C)N=N2
|
A3DB8DD0DA2B9D6A_06CA4BC786BFE5C4_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=CC=C2)C(F)F
|
06E4CF86143605F3_81F60B8F30D857A5_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCCN2CCOCC2
|
5D853ADEE07A7E27_EAB9D1A46993D0FA_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCC(C)Cl
|
AFCA4662E7AF4BE3_044219EC34F218F1_6031_UN
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CN(C)C(O2)=O
|
731B04BDD0DC516E_C5DFA217DEE57915_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC#CC2CCCCC2
|
19C9704200B00BE6_512B40375882FF7B_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(CN)C2CCCCC2
|
F95DE2727E1B40FC_BBB1308455FE3837_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCCN(CC)C2CCC2
|
09D1E9E7CA5424AD_4FBB8852C6F03345_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCCCCCC(OCC)=O
|
C4CC508D6DE4A469_36FF3248B393F337_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(=C(C)C)C
|
50E324B507D9C01F_9C4348BE43B571F7_6031_UN
| 19 |
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