smiles
stringlengths 11
172
| product_name
stringlengths 41
41
| heavy_atoms
int64 8
77
|
|---|---|---|
CC(C)N1N=C(CCC1=O)C(=O)OCC2CCOC2C
|
60C14B85853D0440_F7AC30AFC7B940E3_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3(CNC(=O)OCC2=CC=CC=C2)CC3
|
A71275F5BB8974AB_20330EE9B7C8A25D_6031_UN
| 29 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=CC(=C2)OCC(C)C
|
197158781B774705_3032E3AF9FF52D9B_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(CC2)C#N
|
90A36B42C09DE365_176FB38021842B1B_6031_UN
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCOC2=CC=C(N)C=C2
|
3609C2477D0E0D07_1E98454DCD89664C_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CCC[S](=O)(=O)C2
|
0DEA331D6028C35B_FFED965BBD95F08B_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CN(C2)C3=C(C=C(C=C3)C(F)(F)F)Br
|
E4C1C1E1E72E7D30_8D15D13FD99F5ABC_6031_UN
| 29 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2NCCCCC2
|
1DD6641E726E242D_B3497A4162A175A5_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3(CNCC2=CC=CC=C2)CC3
|
129F7072DF7BD107_809FDFCCDBBE93B6_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NC=N[N]2CC
|
200DC0F9E482D1A4_127DB16CEB261EF9_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=N[NH]C(=C2)C3=C(OC)C=CC=C3
|
9A4CFB22527BA2C9_F1272EA89784C45B_6031_UN
| 27 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CCC2(OC)OC
|
30F398F6C9D0D902_C9737B7618B3E23D_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC3=C[N]2N=CC(=C2N=C3)Br
|
CCAA51D6BDE88204_56F9A03A852DB700_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(C(C)C)CCNC2
|
897F6D7C6BFF8D50_3E75FBB78A1F613D_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C2=CC(=C(OC)C=C2)OC)CN
|
0D46DAC79F270651_58819170C74C7E27_6031_UN
| 27 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(CCC)CNCC2
|
2FFD90EBF1912570_9E3C5801188C3046_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC=CC2=CC(=CC(=C2)Cl)Cl
|
41DE64A360039576_F4A47E19C3B1CE88_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCN2C(=O)CNC2=O
|
ED30B91E796DCB23_2A63F6D5A703BDE0_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(NC)CC2
|
B80314EF0F58565B_E29B53F41E202776_6031_DP
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(NC)CC2
|
B80314EF0F58565B_06D152A11AD6949C_6031_UN
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C[N](CCCN)N=N2
|
2BFC0582F44BDC50_F375AAFAF81313B3_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC(N)C24CC3CC(CC(C2)C3)C4
|
2DCA426E80287FFC_E0D73DB97C59C15B_6031_UN
| 27 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(CNCCC2)F
|
B9019F5DC2785F34_83DD221D35273B49_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCCNCCC2=CC=C(N)C=C2
|
78AB183009FC57DA_0E24A3FEF3742C26_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CSC(=N2)N
|
A7E4EBFBEC86569E_CAF74086686E76C4_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCCNCCOC2=NC=CC=C2
|
F15D965C82AC7798_9E55AB4A4F7B1A14_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(C)CSC2
|
ADF54E53E5A5CC89_BCA8A95994B4C18C_6031_UN
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCCCCCCCCCNC
|
B33BDB8A9744B9F2_7504D2745A476CEE_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCCCCCC=C
|
52B8B87FFA4F7C67_297A7A3428CBA935_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CN=N[N]2C3=CC=CC=C3
|
DC75CAEB729C29C0_AA3866915C688981_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2N(C)C(OC2)=O
|
888021FA410FCC83_D53CC2194F7B752B_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCCN2CCOC2
|
E2EE0E7470A02BD1_82E43167C64942E2_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(COC)(C)C
|
5CDEE7E528083B34_7E6FDA5F7FCD5896_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC[N]2C(=C(N)C=N2)N
|
D57EFBD6D993D3C2_2213374B005373D2_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2(OC)CCC2
|
F8BA95145BDDC667_9D35AFA1271B0CD0_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCCC=C
|
01128A4C99A786AA_5059326AAD4109BA_6031_UN
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCC2=COC=C2C
|
51715C93F0229793_9E26ED89A1C09837_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C=C(C=C2)C#N)F
|
90D978511EDFC916_020053F113A6D9C3_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2ON=C(C)C2
|
FE9EAD6BF41AC73F_F62686AC7F561705_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(CN)C2=CC(=CC=C2)Cl
|
1B753D203AB80CD2_A289F63243AA9484_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C)(CN)C2=CC=CC=C2
|
CB507EAA3217FE34_89B091D0AEFD8A8E_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CCN(CC(F)F)CC2
|
E3F8686307BCD66D_4CF39ED61632B4E6_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC3=C[N]2C=CC=CC2=N3
|
ED3403BB2538441E_57A088FF56EAC6FE_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCCOC(NC)=O
|
20755BFE2FE8C241_E5D5F53376A01AE1_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCN(CC)C
|
A55CECEE67A962DA_6BF0641767C2BEBD_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCCN(CC)N=O
|
10AC326C1D5D8E07_4B9A8B8ACDF5A089_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(OC)C=CN=C2
|
F481E930F7924052_4E20AF9AECEB80E4_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C=C(C=C2)Br)C(F)(F)F
|
674ADB9E2AB59415_FEABDCA0329E9207_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C)CN(C)C
|
5CC2FE58C33648EB_4BC71B96716F3C0C_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C[N](C)C=N2
|
C1918856D80DCD22_4A23C2AB862189D3_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCCOC2(CCOCC2)C#N
|
A1F9BA559266934B_B5A71E7672E4A896_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NC(=C[NH]2)Br
|
69F69B1623FD170E_DBF3C3BCB1B5A7CB_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2(N)CCCC2
|
BBDF4ED29A2AD990_2E7C0C1ADAA96F95_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3=N[N]2CCCOC2=C3
|
330733E9F46A0DD5_791707D30465FF17_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC[S](=O)(=O)F
|
37C4E17FFDF87873_166C72963EF629B5_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@H]2CC[C@H](CC2)C#N
|
27EA7BB7E2E6BC69_EF03330A6BB73FB6_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3=CC2=C(C=CC(=N2)Cl)O3
|
EF2F9306C7F61BF4_C94AC8B151672FE2_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(N=CC=C2)N3CCCC3
|
41DDF45E4D63D58E_D7260710C775287A_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C)(C)N(CC2=CC=CC=C2)CC3=CC=CC=C3
|
A35559DA9FFDFCA7_B844555FD3323179_6031_UN
| 32 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@@H](CC)NC2=NC=C(C=C2)Br
|
DB296D7153E33476_95525B3980F57ECA_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCCNC2=NC=C(C=C2)Br
|
EDEEA11965191295_77444D0A28FF9619_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(N)CN2CCCC2
|
6EDDABAC832EB650_85FE4218273CEEAB_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(N)CN2CCCCC2
|
539725929BBA9695_8ECB445A33C70E4E_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=N[N](C)N=C2
|
41839B413090D71E_9807DCB79CBAD042_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCCOCCOCCN
|
F336107E4CA4A685_6FCAD1A2DE719B01_6031_DP
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CSC(=C2)C
|
B7E643FA64C53294_98D1EC499C73C794_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC=CC2=CC(=C(C=C2)F)F
|
093D7F1BA433CA53_6E4D589817950C5E_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCCNC(CC)C
|
6B559BA4B5CC7A76_1533F24BC9E38B60_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NC=NC(=C2)Cl
|
5D7AB851951ABD3A_03348E946316C9A7_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=C(CNCC(C)=C)O2
|
0547AB24DE587A6F_4D2185FE6FD550E0_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCCN(CC2=C(C=CC(=C2)C)C)CC3=CC=CC=C3
|
B57A95DE3C2350C5_9D3D439EC7BFEEA9_6031_UN
| 32 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NC=C(C(=C2)Cl)Br
|
D209D63C3CB2837B_BE8DED755FF64BF9_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCCCCF
|
8835ECC0EA443686_1E44CC54B990950A_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCCCCCCN
|
FE97A327A61D935C_421EA2260FCEEC25_6031_DP
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCCOC(C)(C)CN
|
3EFB756AF8B01091_32B2AACD85C6C61F_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@@H]3C[C@H](NCC2=CC=CS2)C=C3
|
34AF6B337B6D86F4_75E945DCAA596C4C_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCNC3=N[N]2C=CN=C2C=C3
|
E03DD98317A58039_1683C1118D2889CA_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3(C(N)C2CCCO2)CCC3
|
473496502E81BCA6_0C3B6ECA0BE25E98_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(F)CCOC2
|
A7A5FD314F534634_26ED029C7352AA21_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCCNCC2=C(C=C(C=C2)F)C(F)(F)F
|
30A244FB0F3B3B09_944AA762E682AB01_6031_UN
| 28 |
CC(C)N1N=C(CCC1=O)C(=O)OCC[N]2C=CC3=C2C=CC(=C3)Cl
|
9A8B21F721065C24_44B3DA1B27675808_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2=N[NH]C=C2
|
15C263C8F181650E_02404016B8B6524C_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCCSCC#C
|
9245F81EEEECE3BE_8229D7F757C6F7F5_6031_UN
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C)(C)C(N)C2=CC=CS2
|
F97C2B1B7FCABD39_7009371845F068ED_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@H](C)NCC(C)C2=CC=CC=C2
|
8A404F879B55369F_292C40DC52842A5E_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC(C)NC2=NC=C(C=C2)Br
|
F2853E2044E7777E_2B22D98D37F20755_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2=NC=C(N)C=C2
|
53B6F4D2A566AF44_172534B31A7FC0B6_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OC(C)=C2C(=NC(=C2C)C)C
|
C2E881904589D0C7_69FF048F59ACFFD1_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C(=CC(=C2)Cl)Cl)[N](=O)=O
|
46E82AEACDABAB72_A144C1633F6CD944_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C)(C)C(N)C2CC2
|
72D3EB9DA225209C_3A83FA57A9EBBF78_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2=CNC(N=C2)=O
|
EF551B133D3B0953_00191E09795B3C0B_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(N(C)C)N=CC=C2
|
03DCC2A3769BDBF5_BDA17D42D62ECC8E_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=NO2)C
|
B199DE688D8AB394_215F9B830C8722A9_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CCCSC2
|
6AE9C5207A265A5A_3B4B2066AEAA009B_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCC2=CC(=CS2)Br
|
DB2F9A8BC8A7A36B_571CC93C061C9394_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=C(C=C2)Br)C
|
5BA7AC35FCA416F7_6D652A54B751AF8C_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=C([S](C)(=O)=O)C=C2
|
BCBFC5E4E1161E0F_7224850E448AF7B9_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(OC)N=C(C=C2C)C
|
0604770CE72FB829_8331B253352715E7_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C)=CC2=CC(=CC=C2)C(F)(F)F
|
C9B84033CB6BE32F_11549310B7EA457F_6031_UN
| 27 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=CC(=C2)SC3CCN(C)C3=O
|
469A22EF2E2880F7_D8DB370390932A2A_6031_UN
| 28 |
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