smiles
stringlengths 11
172
| product_name
stringlengths 41
41
| heavy_atoms
int64 8
77
|
|---|---|---|
CC(C)N1N=C(CCC1=O)C(=O)OCC(C)N2CCNCC2
|
03BBFA20F0330FF7_A7BEC447B78B10C1_6031_DP
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCNCC(C)(C)C
|
38251FB26C878DDA_B03C53A0EE04B73C_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CCN(CC2)C3=NC=CN=C3
|
426BC051B1AF9D23_C6ED55A3475E0FA5_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=CC=C2)OCC(F)(F)F
|
854BA24F61380622_EE18A2EF9694A6D9_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCCNCCOCC(F)(F)F
|
80D670B2E1A86120_6833C9AD60B8F43A_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCCOCCNCCN(CC)CC
|
C6001554EAB1D216_FAB8061E00247C89_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCC#N
|
DA32031E5C6FA3BB_B0A6F3F37EF9890C_6031_UN
| 18 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@H](C)N
|
FCD697959D05E218_D5FE40A1A49C1E87_6031_UN
| 17 |
CC(C)N1N=C(CCC1=O)C(=O)OCCN2C(=O)NCC3=C2C=CC=C3
|
70F29A6285B2F885_F0176CC881CAEEAE_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C[N](CC(OCC)OCC)N=N2
|
AF9E39097588BA13_8509AC0055745E79_6031_UN
| 27 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=C(C)S2
|
D0404F8F04B6C3BE_5BB2379FF69B0376_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@H]2CCCN2C
|
5D94F7839A5A44F4_D2F6BB73CA6CC2CE_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCNC(C2=CC=CC=C2)C3=CC=CC=C3
|
EDC40FFD9C025F0B_7529CE730B2EF986_6031_UN
| 30 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCNC(N)=O
|
1F368DF6CC8B3156_2CE8EAA8EF9F8865_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(N)CC2=C[NH]C3=C2C=CC=C3
|
B2565BD81AE4B36B_379145E3F4D5E881_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C)N2CCNCC2
|
03BBFA20F0330FF7_C53324ABC77FB9B9_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCCN([S](N(C)C)(=O)=O)C
|
9C8A6C3DFE2A238D_7CB7B1FE8E4571D0_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=C(C=C2)OC3=CC=C(C=C3)Br)F
|
EDB5F02F38F2A437_9E2CD4FE7B293605_6031_UN
| 29 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CN=C(C)C=N2
|
0B2F71DD12734258_B0852F2F2AFA69D0_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCCOC2=CC=CC=C2
|
94D71DD96CB19014_39F690113482C5B8_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC[N]2N=CC(=C2N)C#N
|
A3F026DE1E5A6502_3024F97F6EFACB1D_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCCNCCOC
|
FF5A7D217EAB9834_1784DA0DD3999493_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C=CC(=N2)Cl)Cl
|
8E042FE5D08DBA49_A609A73FDC01AC23_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCCOC2=C(C=CC(=C2)Cl)Cl
|
1A3229DA1B41219D_C3A79EC7C1069E86_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCCOC2=CC=C(N)C=C2
|
24B2FAC2E9CE6469_94CCA3BD1E34E4EF_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CCCN2C3=NC=NC(=C3)Cl
|
9DD64430EBA70686_DF927A44B9815A45_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCC2=C[NH]C=N2
|
90BFDCA18E6B47D8_4558D1293437B928_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=C(C=C2)C)OC
|
4668497D30301BB8_7B8C205DFDFBD09C_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CCCN2CC#C
|
4144BD00E51A2C13_D496068C8B839F68_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCCN(C)CC#C
|
AB24C64E92BC88A6_0BC41F7D51603974_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCOC2=NC(=CN=C2)Cl
|
1BD48DB059767FB3_EBB68AF916BD2F7B_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC3=C(C=C2)C=N[NH]3
|
93B497C89421599B_E00E7B1152B23F15_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCCOC2=CN=CC=C2
|
07F1A1D192B68374_873FF5ED3FF40B95_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2=CC=C(CC)C=C2
|
6DE0D4EF9E70A0AA_79E46161AAC55230_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CCN(CCN)CC2
|
A9A44AA43BB95B4C_5583B988E461B5FA_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCCNCC2=C[N](N=C2)CC3=CC=CC=C3
|
F2A0F79ECEDBB71D_522B9066185652B6_6031_UN
| 29 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CN=C(O2)C3=CC=C(C=C3)[N](=O)=O
|
EA17914C9C0EABC5_991239CD5E070B3F_6031_UN
| 28 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NC=C(C(OC)=O)C=C2
|
AA6C8CACE12DE4EB_E6BB69983EC97232_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCCNCC2=C(C=CC(=C2)OC)OC
|
B5CE49A460F8AB86_686A267F1874ACF3_6031_UN
| 27 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC(N)C2CC2
|
49C29BE531BE5643_F76A2FCD0C80D4EA_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(N2CCNCC2)C3=CC=C(C=C3)F
|
AA63A91525FF5F5A_D40F8E5E412E2949_6031_UN
| 28 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCCC#N
|
F303EC33C9C45416_CBD35744F2EDB387_6031_UN
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCC[N]2N=C(N)N=C2
|
C8033E7E169D4E54_45864923AF3991F0_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(CC(C)C)(C)N
|
FB1478468B198001_D4CC517E71136304_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCOC2=C(C=CC=C2)Br
|
86F6B7E7E9F75189_BD7C61887C1247CF_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCCSC(C)(C)C
|
44D50ED5DC8952E7_6CEFF7CF1A37CD6C_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C=C(OC)C=C2)OC(F)F
|
216A4278A06F8C92_5B747217664956C5_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C=CC(=C2)OC)OC(F)F
|
C1662F7E6D97C0B9_AE1CECEE652509A0_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC(NC)C2=CC=CC=C2
|
D500305A228A9A94_8FD84247ECE73002_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(NC)C2=CC=C(C=C2)OC
|
3BA9A5A591F70CA8_A9C22ADEFDCBC612_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=C(OC)C=C2)SC(F)(F)F
|
FD97AF36807CAE08_5550FD3201445F12_6031_UN
| 27 |
CC(C)N1N=C(CCC1=O)C(=O)OCCNC2CCCC3=C2C=CC=C3
|
AA59F9AB0F43C878_FB091D213CC4FA82_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCCOC2=CC=C(C=C2)C#N
|
FA0E21373C9506FE_522CDE797B50FE67_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CCN(CC(OCC)=O)CC2
|
AF6A0BB523DC254A_4220D3582B7CBA53_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CCN(C2)C3=CC=CC=C3
|
DF74BB3EC4D7CE75_6F030CEA5D2AA3FA_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(CN)CC2
|
B860B0002F9EBED4_40062441E2BCF735_6031_UN
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CN(C(=O)C2)C3=CC=CC=C3
|
53DA79A607BE10C1_D723F1956077A2D7_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CN=C(S2)N3CCOCC3
|
8FEA8AC54F81B087_5B5CCAAE7CC7E407_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3=C2[NH]N=CC2=CC=C3
|
C9DA74800C4FD7A5_3C64A79C064DBBB4_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCCNC2CCC3=C2C=CC=C3
|
D6BF3D40C023A787_2F31C9CFA090E8E1_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCCN(C)C2CCCCC2
|
FEC655B2BBE02396_736C2FC8088613D1_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CCN(CC)C2
|
4CC467B16368E3AA_2CB407542F2115B6_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCCN(C)C3CCN(CC2=CC=CC=C2)CC3
|
682A3388D29BBF8C_4150638CC8F4531F_6031_UN
| 30 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NON=C2C
|
381BBF4A56217CB3_70F189E94A2FB32C_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NC(=NO2)C3=CN=CC=C3
|
E59E3984F108C33D_DC76DD341E9E9A45_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NC(=NO2)C3=CC=NC=C3
|
B93051CD4BA048BC_C654720E5439B20D_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCNC2CC2
|
F364BDDEF29F207D_714A19610C9DAB0F_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2=C[NH]N=N2
|
B1A2DCE0D347629E_9CDCE537EAD90256_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CCCN2CC3=C(C=CC=C3)Cl
|
036711375BE30DD2_8AD1ECC9B2ACA71C_6031_UN
| 27 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(CCC)(C)N
|
528D5263579904F3_61987B689D675724_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C)(C)N3C(=O)C2=C(C=CC=C2)C3=O
|
5ED1E83D1AB3918B_4A62C078923BC511_6031_UN
| 28 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCN(C)C3CCN(CC2=CC=CC=C2)CC3
|
D8E2A1F7715FEFD3_95156AF9377A1C45_6031_UN
| 31 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC(N)C2CCCCC2
|
9A9F2197A7B85820_D4BF6F2E1A6CC15C_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCCOC2=CC(=CC=C2)Br
|
C45D2E2704574538_ED7E2F0F9B538B74_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=CS2)Br
|
C5E0B6972195EBFC_C3328A164C877087_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3=NC2=C(C=C(C=N2)Br)[NH]3
|
A9071E0118345F9C_F8F356CBE2371EAD_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3=C(N=C2C=CC=CC2=C3)Cl
|
8D72A03DB5D1D2CF_07AF6790D32169BF_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C(C)C2=CC=CC=C2)N
|
7419A43BE0385846_72D7CC1E01B674B1_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCCN2CCNCC2
|
15E1E6F4803D948C_6CC3CA51ACBBEBFF_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(N)C2=CC(=CC=C2)Cl
|
2A536895D855EE97_382D53A251FBD2A3_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC(C)N
|
D03B9D4D4F46BE05_D58E1666F0FAC0BA_6031_UN
| 18 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC#CC2=CC=CC=C2
|
BDFDE3B05E139BBD_67D56F012153B8DC_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC#CC2=CC=CC(=C2)OC
|
44AFEF97AF2D4472_63639BE0180A9033_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CCN(C2)C3CCCC3
|
682E6011240B0A42_A30FC88B8A204232_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCCOCCCC
|
F815C63BD8CE18B8_279D703ABBF9745D_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3C(C2=CC=C(OC)C=C2)N(C(C3)=O)C
|
794F9890186A99E8_87AE393A49B1D51B_6031_UN
| 29 |
CC(C)N1N=C(CCC1=O)C(=O)OCCNC2=NC=CC(=C2)C
|
CF9DD28E126F8EFD_A6C1FBD0D765B7D0_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C([N](N=C2C)C)Cl
|
89536BB5D8C08434_0661918B4C91D1B9_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCC3=C2C=CC=CC2=CC=C3
|
A4FE5186EFA1852E_62DE95BF1EA2C3D4_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2C(N(C)C(CC2)=O)C3=CC(=CC=C3)Cl
|
C33652B8FF64B8F7_29C40A44AD7761BB_6031_UN
| 29 |
CC(C)N1N=C(CCC1=O)C(=O)OCCN2CCCC3=C2C=CC=C3
|
0359B2C65AD3258A_E9C3ABE580286F07_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=C(C=C2)OCC(F)(F)F
|
EAD82E0E0B83CFB8_D324EBB7E41D2789_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCCN3C=NC2=C(SC=C2)C3=O
|
EBED3F94E9240E9D_51E20001F42C5E02_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC(CN)N
|
4379497E66DD71C5_49F8EFAE60915813_6031_UN
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3=C2C=CC=C[N]2C(=N3)C
|
0C1A093D4E1601E7_6C48E3E781C22A90_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC[N]2N=CC3=C2C=CC=C3
|
2BEDAE4F19B502DC_F3E3B1C210AF42B2_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCCOCC
|
74EE5450F49ECCC3_453C68031F6B97DB_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C(C)N)C
|
54609D7BCF628792_D012665D9530E678_6031_UN
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C)(N)C2CCCCC2
|
DB9E2ED4C772E0E2_1C06F096B2FB2A96_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C2=C(OC)C=CC=C2)N
|
E2E115E61C3A2C5E_D63F1559552E1A36_6031_UN
| 24 |
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