smiles
stringlengths 11
172
| product_name
stringlengths 41
41
| heavy_atoms
int64 8
77
|
|---|---|---|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC5CCOC4(CCOCC4)C5
|
C6549778EB4ED4FB_778B3B60A294AAF9_6031_UN
| 31
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(C(C(C)C)N)(C)C
|
8DEA778EFB6DB427_3B1C31A1D3BFC713_6031_UN
| 28
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC[N]4N=C(C)C(=C4)C#N
|
ED18BB1FA603BC05_18C7BBE0ACF8A287_6031_UN
| 29
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC5C[C@H]4C[C@@H](N)[C@H]4C5
|
EC7987A8A6C2147F_AD7822FC2D4FBF66_6031_UN
| 28
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(CN)C4CC4
|
4B78804076D5DDFB_E7AD79E3AAECF12C_6031_UN
| 26
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC#CC4CC4
|
A1C12D6DF3EDD80F_674BB4A61F4F72A7_6031_UN
| 25
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@@H](N)CC4=C[NH]C=N4
|
32E8E6D6AA25284C_EC16960D4BEE3748_6031_DP
| 28
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=NN=C[N]4C(C)C
|
0E7F3330A59A350F_0E26844815B15E4A_6031_UN
| 28
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4(OC)CCNC4
|
529515799A05168B_0DD708417D160305_6031_DP
| 27
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC5CCOC4(CCCC4)C5
|
89BDD9198F6FD535_6748FD7CB38F4676_6031_UN
| 30
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCSSCC(OC)=O
|
69071F7C76637AC1_F5D32F59CDB37290_6031_UN
| 28
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4CNCCC4(C)C
|
EB161506B5ACC5B8_1200DCE617C742B6_6031_UN
| 28
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(N)CCC4=CC=NC=C4
|
5A1B4334699A7FF0_87A04D2CAF326B18_6031_UN
| 30
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@H]4OCCNC4
|
D894C6C72FD8BEE1_AFB1E271A2F60D41_6031_UN
| 26
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC4=COC(=CC4=O)CN
|
985F28EC6267742F_77FEBD2AEFB1F203_6031_UN
| 28
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC(=CC=C4)I
|
7B026BA572E283EF_61D70038324669AF_6031_UN
| 27
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@H]4CCCNC4
|
D0B059DDB91CE93A_FAF0E199AA01AF81_6031_UN
| 26
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC=C(C#N)O4
|
1664E8EAA715CF01_BC88A2F3EF08FC25_6031_UN
| 27
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=N[N](C=C4)C5CCCCC5
|
A62CC05DBAEBC28D_D04C389370330747_6031_UN
| 31
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=NC=CC(=C4)C#N
|
E6F6F4184BC4EA34_9F53D6829538DAAC_6031_UN
| 28
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC[C@H]4CCCN4
|
55A2FCADDC639F7F_24D263279B5ECFA8_6031_DP
| 26
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4CO[S](=O)O4
|
B697AEC0182C81C7_816C8DDFC7156099_6031_UN
| 26
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=NN=C(C)C=C4
|
C9804D533D61E96E_B7B6251D83CEDF5E_6031_UN
| 27
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(N)CC4=NC=CS4
|
0063E5E1127F3441_9AB34C618E0E400F_6031_UN
| 28
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(C(C)C)S
|
CF1937EC831D00EE_EEF7FD49AFD49551_6031_UN
| 25
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC[N]4N=C(C)C(=C4N)C#N
|
55C36D8BDC51E8C3_B5824A7E07B10DFB_6031_UN
| 30
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4(CNC4)F
|
D85EBAF4E49B6E1B_0A44AD3319A78A2C_6031_DP
| 25
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@@H]4CCCNC4
|
64E1E8468B5718F6_F6F6BF46F1A19016_6031_UN
| 26
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC(=C(C=C4)Cl)F
|
6C6EAF90E8E24035_8C90A0CFBF3793B4_6031_UN
| 28
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCOC4(CN)CCSCC4
|
3DDC6F5D9DFF1045_D55BA3FCE4529A6C_6031_UN
| 30
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@@]45[C@@](C4)(CNC5)C(F)(F)F
|
6B6AF8A03C589463_7F43DC673021E786_6031_UN
| 30
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC45CCC(CN4)C5
|
E7C5B2441EF56878_704548D69BA434BE_6031_UN
| 27
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCOCC[N]4C=C(Br)C=N4
|
CD5ED5663D1A8548_32B2C8A265C2F9D3_6031_UN
| 30
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C(C)C=N[N]4C
|
6883A1150B1AF0B8_6946B4504CFC76E2_6031_UN
| 27
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@@H]4CCCN4CC5CC5
|
4C5EEE4926CA61D2_9FF74FCCDD34BC38_6031_UN
| 29
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@H]4CC[C@@H](N)C4
|
19038E64FDD40694_93F28A62E9FEB5F1_6031_UN
| 26
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCOC4=NC=C(C=C4)Br
|
FB82CB2BC53D59A4_5DF8D802D98AD097_6031_UN
| 30
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C([NH]N=C4C(OC)=O)Cl
|
4D20D7345F62D4BA_CCCFB3DD448152FC_6031_UN
| 30
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC(=C(C=C4)B5OC(C)(C)C(C)(C)O5)OC
|
A481D2554488FAE8_A1863DE991853C42_6031_UN
| 37
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4(COC)CCCCO4
|
F3B639D1FB2EAD15_74BE0B3B1CD9CF29_6031_UN
| 29
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC4=CC=C[N]4C
|
0A3A50B19FA5EE5A_AEC25063E2C56535_6031_UN
| 27
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C[N](C)N=C4C(C)(C)C
|
3E9312351B339774_0F494EF07647060F_6031_UN
| 30
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4CNCC45CNC5
|
48F97DA39D7AA637_DE07BC8F58F7E8EF_6031_DP
| 28
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC5CC4CCC(N4)C5
|
1A84B228868A0081_72042819635E7CC7_6031_DP
| 29
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(C)(N4CCNCC4)C5=CC=C(C=C5)Br
|
EF928320ECE020DD_9E259C40D1F9889B_6031_UN
| 35
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@H]4CC[C@@H](N)C4
|
19038E64FDD40694_278F05E6A817C682_6031_DP
| 26
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=NOC(=C4)COC
|
EE802F5FC3D4F121_FC9BFE1732C9DDE7_6031_UN
| 28
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCCCCCCCCCBr
|
E5CB868D38A757F5_36595359CA1CB301_6031_UN
| 31
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC5=CC4=C(N=CC=C4)[NH]5
|
525944EF133D2D45_B197F87387FDC82A_6031_UN
| 30
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=NSC=C4
|
77B59AEE3E7E1993_B7811DA53AC591B6_6031_UN
| 25
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC4=C(C)C=CS4
|
343AA919123BC9EA_7C3EB45F98CEC6B2_6031_UN
| 27
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=NOC(=C4)C5=C(C=CC=C5)Cl
|
A3C56E6DB08C0BD9_77FD4AD18C3FE778_6031_UN
| 32
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4CC4(C)C5=NC=C(C=C5)F
|
F00E8EE424276E3D_C1511BDF123C8843_6031_UN
| 31
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC=C(N(C)C)C=C4
|
1521568D28911F6C_A434623D75740570_6031_UN
| 29
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4CC4(Cl)Cl
|
5A0E9397AA2EAA5D_A60529C5EF643DEF_6031_UN
| 25
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCN4C(=O)CCC4=O
|
ED2F9F1AD9789275_32D649280EF34AD2_6031_UN
| 28
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4(COC(C)(C)OC4)[N](=O)=O
|
DDAE39F3D1242089_9FE8291EFBA7886A_6031_UN
| 31
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC=C(O4)C(F)(F)F
|
7EFFE1F2EF27225E_5503C378A91E0F78_6031_UN
| 29
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CN=C(C=C4)[N]5C=CC=N5
|
72334711A05207EF_239E73E3A88C040D_6031_UN
| 31
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(B4OC(C)(C)C(O4)(C)C)=C
|
6E56B6B9C2FBFACC_D075F235B52A949B_6031_UN
| 31
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC(=N[N]4C)C(F)(F)F
|
B027715D131F76B9_2408D64AB0ACCEE9_6031_UN
| 30
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=NOCC4
|
5EC7FC9A4A0B2322_47BF04FEA17F7B5C_6031_UN
| 25
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C(C)[N](N=N4)C
|
2BAD628D21B5B18C_4CFFD8E10D07231B_6031_UN
| 27
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C([N](CC)N=N4)C
|
8793291BF136084F_D23B6F2661B93179_6031_UN
| 28
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC5CCC4=C(C=CN=C4)N5
|
7629C5FC05612C9B_F8B2C38E1F1F8970_6031_UN
| 30
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C([N](C)N=N4)C(F)(F)F
|
105C1EEE881F58B9_E6A69209992AF80E_6031_UN
| 30
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C(CC)[N](N=N4)CC
|
784912B2733EFFC7_8494EE19D4D46D90_6031_UN
| 29
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCOC4(CN)CCSC4
|
D51ACFE7A814811F_B1D1B991CE11E744_6031_UN
| 29
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(C)(C)CS
|
821F4B2FA66E2E24_C3B82B6DE79B8D9A_6031_UN
| 25
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4CC4=C
|
F9D9B77A99A56291_41C3C1C5A42CFD8A_6031_UN
| 24
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(C(C)(C)C)CN
|
CBFACDA3CA4CE115_0B62D315B33A1311_6031_UN
| 27
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=NC(=C[NH]4)C
|
145CCDEDED4EAC37_4F04A24ED8559E3E_6031_UN
| 26
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCCCC(C(OCC)=O)(C)C(=O)OCC
|
8FF34ABD43502EE3_F8D07218DAD4E29D_6031_UN
| 36
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@H]4COC[C@H]4N
|
6A56637068B144A9_7A7987D986CD751E_6031_DP
| 26
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C(C(OC)=O)SC=C4
|
C1DDE87EE1E90A53_2F9A2720D3EAA21A_6031_UN
| 29
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC5=C4SC=CC4=CC=C5
|
E306576A1B6045B6_E3762B74C0CAB12C_6031_UN
| 29
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4COCC(C)(C)O4
|
E01DAD2C04AF3A40_1940228352113FFE_6031_UN
| 28
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC([Si](C)(C)C)C4=CC=CC=C4
|
3B0C028DF6157044_DBF6179F5411CC76_6031_UN
| 31
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@H](N)CN
|
F4EA8DB91D48DF45_A08EB8C94EF1AC84_6031_DP
| 24
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@@H]4C[C@H]4CN
|
EDC279041EEC19EA_58748782FBDEDB97_6031_UN
| 25
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC(C)(C)OCC(F)(F)F
|
8CFDACB528970E12_38374C9D2C855745_6031_UN
| 29
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4CCCC4(C)C
|
43FC7F66E98E6812_4C27834019AB74D6_6031_UN
| 27
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC4=NN=C5COCC[N]45
|
2661C35E9755F4B8_2643738475F72F2B_6031_UN
| 30
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@@H]4C[C@H](N)CCC4
|
77AFD9FFEBA1F35D_FBA7920899AE89A5_6031_UN
| 27
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC4=COC=CC4=O
|
27436E08CAB426F5_C14004FFF3D6C558_6031_UN
| 26
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCCCCCN
|
06CC70C653A413CE_7D3C1B07DC6A5B5E_6031_UN
| 27
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4C(CNCC4)(F)F
|
F925194FBFB64DE1_8585DB9FC69A0BF5_6031_UN
| 28
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC(F)(F)C(F)F
|
B984D997AAA04A03_20F857709453A9F8_6031_UN
| 27
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=CC=C(C=C4)[S](=O)(=O)O
|
D0E278FE1D97DBC9_8FEE6E3040182F39_6031_UN
| 30
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4(C(C)(F)F)CCOCC4
|
110A085EB23BF85A_C462F8668DEFEFD3_6031_UN
| 30
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@@]45[C@@H](C4)CCCN5
|
4248F81B5E6E64DD_8EFD85FA1F58ADA5_6031_UN
| 27
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OC[C@H]4CCC[C@H]4N
|
86A4D77D38780857_395E636BB11E22AD_6031_DP
| 26
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC45CCC4CCN5
|
5662D35A2C164E49_5EDBD739010D8BD4_6031_UN
| 27
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCC(N)C4CCCCCC4
|
87E6CCAA672696EB_1646834CD57290EB_6031_UN
| 30
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCCCC4(N)CC4
|
35AF3357FE7DB435_04C9032DFB747C73_6031_UN
| 26
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC5=C[N]([C@@H]4[C@H](N)CCCC4)N=N5
|
09DFC150FD115021_050279C88FB1EF64_6031_UN
| 32
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4COC(C(C)C)(O4)C(C)C
|
DB194DCFC1767ACB_314249892A91CA54_6031_UN
| 31
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4CC5CCC(C4)N5
|
BAC43AD8E814BBDF_23CC96965FAB698A_6031_UN
| 28
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC4=C(C=CC=C4)[S](=O)(=O)O
|
18334724A5722A29_67E3D706C0126EE9_6031_UN
| 30
|
CC1=C(N=N[N]1C2=CC3=C(C=C2)OCCO3)C(=O)OCC45CC4COC56CCC6
|
4D0EC84889510413_2DBE700425D24B1B_6031_UN
| 29
|
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.