smiles
stringlengths 11
172
| product_name
stringlengths 41
41
| heavy_atoms
int64 8
77
|
|---|---|---|
CC(C)N1N=C(CCC1=O)C(=O)OC[C@H]2N(C)CCOC2
|
734351D3D64E5823_08E619F30609A28E_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NOC(=C2)C3=CC(=CC=C3)Cl
|
A8FBCB73D472F433_B06E2234AA6BBB41_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=C(N=C2)C)C
|
13C62DDC113F29F7_BDC86E59CD9778A2_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=C(C=C2)F)C3=C(C(=CC=C3)F)F
|
229C1A80A0FFFDED_FC05A33762AE56E9_6031_UN
| 29 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3=CC2=C(C=CC(=C2)C(OC)=O)C=C3
|
6FA5E012AD4F53E8_4ACD50B6929721ED_6031_UN
| 28 |
CC(C)N1N=C(CCC1=O)C(=O)OCCCCNCC
|
357C234846811073_B1A7CCA61A0DFD15_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=N[N](C)C(=C2Br)Cl
|
5EDD696B406BFFA1_393C675CB9690D03_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=CC=C2)C3=CC=C(C=C3)Cl
|
33CF0B766B913C52_0CAB4BBBE481A1FD_6031_UN
| 27 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CC[S]2(=O)=O
|
1E5B16A04494BD67_9E85153224A14E4F_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(NC2=C(CC)C=CC=C2C)C
|
372A789A1E3B44CB_4679D2AB5CCFA360_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OC2=C(N(CCCCCC)C=CC2=O)C
|
C9B06C7E8E4DFDA2_2864CB1C4A74E378_6031_UN
| 27 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=CC3=C2N=N[N]3C
|
7581CF8A1CEA1E58_3AC7CDDAE9B1AA89_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CC(F)(F)CN2C(=O)OCC3=CC=CC=C3
|
0C6D4CB2A8A82A96_E2B06F85FBDFF8A5_6031_UN
| 31 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CC(C)N2
|
7389580A6D3EFCB7_B96ACBED24C88BEC_6031_UN
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=N[NH]C3=C2CNCC3
|
A3A3AB19053273F1_E4A1B8CF5E37243B_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=N[N](C)C3=C2CCNC3
|
D021C4BCEF31D2C9_C882CF22ADC17237_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC[S](=O)(=O)C2=NN=C[NH]2
|
E4A279FBEC7738DA_D61A3703043D56F5_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(N)C34CC2CC(CC(C2)C3)C4
|
7D5EB647D22C23F8_A5832CD7D2DAD868_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CC(Br)C2
|
46A7E5635169B968_95F02557B51E1CCB_6031_UN
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C]2(N)C[C]3(C2)C[CH2]C3
|
508DE1CB3B44C24A_1F8DD4EBACA38FEF_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2C(C)(NCCO2)C
|
7B6E97EEF78A744D_4B2DA535569DC146_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3(COC)CC2OC2C3
|
74B9082B4A604DDF_0D7DB1803B908619_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(C(C)(C)C)CNCC2
|
0C711843CB66B8FC_70E4773137830F33_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=CC(=N2)C(C)(F)F
|
ABCD45CBF54522D8_7ADCBF9C92D5A341_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CCC(C(C)(C)C)CN2
|
F6D1EB910E2A5031_9D96F179D840B2ED_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2(N)CCC(F)(F)CC2
|
C2B9CCEFB4ADE22E_076953E4322BA4FD_6031_DP
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC23CCC(CN)(CC2)CO3
|
888A3A78C09D2377_09D75073663F67F7_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@@]23[C@@H](C(OC2)=O)CCN3
|
B477E99A72EA4E92_EBD467D4DAA604BF_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=N[N](C)C3=C2CNCC3
|
942EC3451BA989CD_DB10A40790CF088B_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C=CC(=C2)C3=CN=CC=C3)F
|
97AEC858A2F3C0DF_9DFE6ECA02420F75_6031_UN
| 27 |
CC(C)N1N=C(CCC1=O)C(=O)OCC23CC(N)(C2)C4(O3)CCC4
|
DD7D68798BF828CC_D012D357826652A6_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2OCC3(NC2)CCC3
|
0B626BAE7BBFC954_0B70E8942640AA75_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2C(CCN2)C3CC3
|
AFBB624DD9A4EADE_F2449973CF0C5CBA_6031_DP
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC23CC(N)(C2)CO3
|
B2BE0D145A0A5B90_D278711D90037354_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=CC(=C2)C3=NC=C(C)C=C3
|
FF80215DCCE3DFD5_AB15A2FB37756956_6031_UN
| 27 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C[NH]C(=N2)Cl
|
8B4606563A6C7CFB_67C9BC7608A57122_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(N)C2=CC(=CC=C2)I
|
E6178438BCE04751_37BF85C6874E94AE_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CC(Cl)C2
|
176188894165CC8D_46DB78A947EC25F2_6031_UN
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC3=C(C=C2)OC(=N3)S
|
BB4E403E15050825_6BD4FACC0DB07E66_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC[C@@H](N)C2=CN=CC=C2
|
4C82BCFD31F97615_96FA1687954A4F83_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@H](OC)CN
|
596D88A7884D1C01_636F05D76051D054_6031_UN
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@]23[C@H](N)C[C@H](CC2)C3
|
ED30D1F07BB47AE5_FA23001E31C1DDAF_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CC(OC)(C2)OC
|
B3FDF4A81AAF1CE0_2E17ACC9C5CD5C56_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(C(OC)=O)CNCC2
|
506983010AB0808F_CDB1B8286074BB39_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC23CCC(CN)(OC2)C3
|
1F593DA3A4432D79_3558C9FAAE47F10E_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC23OC(C)C(C2)(N)C3
|
4A85182FCAFFEABB_C0FE5E26B8CBBED0_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2=CC=C(O)C=C2
|
0FE6281D4C6DC3D9_B03B01E20A980672_6031_DP
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3C[N]2N=CC=C2CNC3
|
CDBEE328AC76E8B9_8753DCAB5B56F276_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(C(OC)=O)CC=CC2
|
ED3774DA424C561F_3B27183089E9D07B_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NN=C(Br)S2
|
29C241AA0AE81639_5C85CE84DAE555FF_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(CCNCC2)F
|
CDDF5E22A5669633_E8D0AD383239F71F_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(COCC2=CC=CC=C2)OCC3=CC=CC=C3
|
9B8E2F89BB6B8D1E_A066ECB23D9896F5_6031_UN
| 32 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=CS2)C(F)(F)F
|
A0DF65E84FFCC6E1_EBB26901CE1AC204_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CN=CO2
|
2C74B77A89BC0757_32EADA7C890A4A36_6031_UN
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OCCNC2=NC=CS2
|
B94FA781EC5BB01F_EE6D240A44BA3165_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCCN(C)C(=O)C
|
D532026D4C522775_D05D85DAB7F6FBE6_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=N[N](C=C2)CC3=CC=CC=C3
|
A96781BB598ECF12_A9DBFA3EEBB336F8_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3=CC2=CC=N[N]2C=C3
|
01B53870E7196AA2_DF05819F27D64C14_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CC(=O)CO2
|
BE5879FCEE8BAC04_5F6BF32B5953336F_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC23CC(N)(C2)C4(O3)COC4
|
49D370C5769AFD1C_D864498ACE160A3D_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NN=C(OC(C)C)C=C2
|
49CE4DE0AE3BB9C5_2AC5B8A91585B0C2_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC2(N)CCNCC2
|
0CD9B4E7AF31620C_F8661B64E2AB1AE5_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCCOCC
|
9D22B80B7238DEC9_C421287475B3BA3C_6031_UN
| 18 |
CC(C)N1N=C(CCC1=O)C(=O)OCCOC
|
93A4730E5B8F4B87_481535C6F160800B_6031_UN
| 17 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=CC=C2)OCC3CC3
|
7B2990351A1D74C5_6E8D69A4F8F4AFB7_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C)(C)CC(=C)Br
|
0C7AE996642DC0FF_37A3CED41EB04F46_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC[C@@H](N)C2CC2
|
0B0F7081617AE28D_B022CDF68405CD83_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CNCC(O2)C(F)(F)F
|
872F887D76D5F36A_879B06D2779813EB_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(F)(F)C2CC2
|
D9BC33460E2AE96B_8D139D516FB73D87_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=NC(=CC=C2)CBr
|
0B8254B5B67C8F3C_CDD0946F476F2C48_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C3C(=CC=C2)NCCO3
|
F453121F434180A6_1529F11533792207_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(CC(F)(F)C2)C3=CC=C(C=C3)Cl
|
39470C9E7DA48913_C05E16672961A7D9_6031_UN
| 27 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(F)(F)OC2=CC=C(C=C2)Br
|
EE987BDE0CE5E65C_F46143E6201DF48F_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=C(C=C2)OCC[N]3C=CN=C3
|
157B1610ADA31976_F9F6B17F23F941FA_6031_UN
| 28 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=CC(=C2)C3=CC=C(C(C)=O)S3
|
FFCCA030BA3D9651_F5EE708C6DF72881_6031_UN
| 28 |
CC(C)N1N=C(CCC1=O)C(=O)OCCN2C(N=C(C)C=C2C)=O
|
E6254CE6E04AB88E_BF2A9A9CCBFD545F_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=N[N](C)N=N2
|
F7F05D43DA53A12A_F1FE4901CA2919C2_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CN(C(=O)O2)C3=CC=CC=C3
|
8DB035B34B9FB81E_EF27AFB6C38DEF62_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(CC2)C=C
|
222537AA7C4B02A4_5C9ACDBB42B6EE82_6031_UN
| 19 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@H]2NC[C@H](C2)Cl
|
F1B3FA8B26571B45_8D0AD367AAF9EDD3_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(CCCCO2)C(F)(F)F
|
AB43F0279549EA4A_56F0C98EF8B9493F_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(CC23CCNCC3)CN
|
6C355B214A3EBA32_3A189EEC8E7C5A44_6031_DP
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCCOCN3C=C(CC2=CC=CC=C2)C(=O)NC3=O
|
C260246D28895625_B0342716A136E7FC_6031_UN
| 32 |
CC(C)N1N=C(CCC1=O)C(=O)OCCC(CN)C2=CC=C(C=C2)C(F)(F)F
|
000D77FAA9BB87E8_4B200A75E6F65582_6031_UN
| 28 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2(CCN)CCNCC2
|
BF93C2D7AEA9BF05_22BAF49CF1F9E8D7_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC[S](=O)(=O)C2=CN=N[NH]2
|
1C217BB659586D4A_72DFDF3C6C52086C_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=C(C=C2)C3(F)COC3
|
59D4A1FDB61DD209_24EA0861CAACF386_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OCC3CC2(CC(N)CC[S]2(=O)=O)C3
|
982176EB7F4D8A14_12170C93833677C1_6031_UN
| 26 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CN=C3COCC[N]23
|
3D443094937626A9_832B27E40B94182D_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(C)(N)C(F)F
|
7C85AFE5578120C9_36D9BE2F774B1523_6031_UN
| 20 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@H]2CC3(CN2)OCCO3
|
7056BC070AC00A90_9EBF8448F077B4F0_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(C(=C(C=C2)Br)Cl)F
|
98C84EE543006153_A9E77DA5CB3713A5_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=C(OC)C=C2)C(C)C
|
4CEBA40259490C47_99D9F262FDF39EE0_6031_UN
| 25 |
CC(C)N1N=C(CCC1=O)C(=O)OC[C@]23CCCC[C@@H]2NCCC3
|
4525FAF197014879_1D90AE7DF8F70BD9_6031_UN
| 24 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=C(COC)OC=N2
|
8B43E1EF35E0A43F_621C23F99BA88D60_6031_UN
| 22 |
CC(C)N1N=C(CCC1=O)C(=O)OCC(CC)(CC)SC
|
4529DD8DC7609E0E_E26F388BF3116594_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC(=C(C(=C2)F)F)OCC(C)C
|
FEA3BA501AB2AF6B_AC4ADB98271254AF_6031_UN
| 27 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2CCCC3=C2N=CS3
|
B7407473DC81ED6E_8A226324EA9FB6A1_6031_UN
| 23 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2NCCOCC2
|
14849B76E09D33B9_0A244BB0E6678AD3_6031_UN
| 21 |
CC(C)N1N=C(CCC1=O)C(=O)OCC2=CC=C(C(OCC)OCC)C=C2
|
3561B0C552619AD2_7A1874DC3D40E128_6031_UN
| 27 |
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